  23
[Cp2TiCl2]
Ti   -0.7569397   -0.2498464   -1.3027988
Cl    0.0689612   -0.4079850    0.8407753
Cl    1.2907053   -0.1824830   -2.3550955
C    -2.5341310   -1.7752050   -1.1805620
C    -0.7354230    2.0589088   -0.6657372
C    -1.4320606   -2.4494648   -0.6253094
C    -0.4597061   -2.5941082   -1.6223941
C    -0.9837851   -2.0637863   -2.8234608
C    -2.2643871   -1.5677689   -2.5565756
H    -1.3255774   -2.7379510    0.4064726
H     0.5277050   -3.0055772   -1.4902697
H    -0.4697899   -2.0174801   -3.7698548
H    -2.9284440   -1.1122183   -3.2743672
H    -3.4444856   -1.5220756   -0.6593965
C    -2.0003316    1.5158365   -0.3309742
C    -2.6461852    1.1626895   -1.5216509
C    -1.7627899    1.4271073   -2.5931597
C    -0.6063002    2.0296906   -2.0549721
H    -2.3891716    1.3905337    0.6671767
H    -3.6377018    0.7470087   -1.6046842
H    -1.9594897    1.2657193   -3.6419044
H     0.2576554    2.3450536   -2.6145400
H     0.0126026    2.3939479    0.0333626
  23
[Cp2TiCl2]-
Ti   -0.7469504   -0.2457355   -1.2766946
Cl    0.1565622   -0.4204311    0.9777370
Cl    1.4935843   -0.1448865   -2.2268554
C    -2.5753343   -1.8897539   -1.2341722
C    -0.7068261    2.1040568   -0.7533473
C    -1.4640490   -2.5042932   -0.6392036
C    -0.4508407   -2.6075808   -1.6071351
C    -0.9505716   -2.0879877   -2.8218265
C    -2.2601160   -1.6454190   -2.5922761
H    -1.3638327   -2.7564242    0.4030646
H     0.5546082   -2.9560609   -1.4363439
H    -0.3929252   -1.9887002   -3.7394958
H    -2.9082124   -1.1785713   -3.3185505
H    -3.5039276   -1.6460909   -0.7400047
C    -1.9521122    1.6048086   -0.3107870
C    -2.6876791    1.2262831   -1.4423996
C    -1.8977638    1.4833492   -2.5878059
C    -0.6878771    2.0478805   -2.1560954
H    -2.2503272    1.4809140    0.7181832
H    -3.6759694    0.7923073   -1.4403216
H    -2.1732170    1.2827249   -3.6122736
H     0.1526895    2.2946425   -2.7824223
H     0.1120179    2.4055146   -0.1208938
  22
[Cp2TiCl]
Ti    0.7763814   -0.7741780   -1.2329156
Cl   -0.2081534    1.0509768   -0.1122002
C     3.0551160   -1.2835342   -0.9682037
C    -1.2851673   -1.7757586   -0.7646726
C     2.9057939    0.0691969   -0.6005954
C     2.4811768    0.7887597   -1.7340083
C     2.3596191   -0.1132773   -2.8146287
C     2.7380617   -1.3912128   -2.3424200
H     3.0224182    0.4720726    0.3915561
H     2.2213353    1.8325896   -1.7520411
H     2.0483429    0.1289803   -3.8173840
H     2.7512864   -2.2962341   -2.9229911
H     3.3485654   -2.0918049   -0.3189140
C    -0.2672334   -2.6791374   -0.3777065
C     0.4069385   -3.0831729   -1.5490089
C    -0.1762862   -2.4167073   -2.6497151
C    -1.2235884   -1.6098288   -2.1655079
H    -0.0475796   -3.0013713    0.6269303
H     1.2498303   -3.7509087   -1.5900010
H     0.1489047   -2.4836254   -3.6746031
H    -1.8410527   -0.9497425   -2.7524562
H    -1.9555897   -1.2612647   -0.1005201
  35
[Cp2TiCl(THF)]
O     1.2086544   -0.4167386    1.3861704
C     0.2387465   -1.3026577    0.7869322
C    -0.8692996   -0.4084932    0.2709263
H    -1.4009244   -0.8539675   -0.5668281
H    -1.5931352   -0.2043985    1.0600925
C    -0.1081725    0.8591082   -0.0935161
H    -0.7419568    1.7412801   -0.1463972
H     0.3878955    0.7407330   -1.0567918
C     0.9110388    0.9602444    1.0202989
H     0.5141216    1.4664185    1.8997451
H     1.8451148    1.4362397    0.7496636
H    -0.0829385   -2.0166234    1.5405036
H     0.7266235   -1.8472392   -0.0236859
Ti    2.4749033   -1.0687828    3.1284339
Cl    3.5075743    1.1234897    2.8618064
C     0.7059454   -2.0091025    4.4544776
C     3.7820841   -1.9348499    1.3465936
C     2.9152157   -2.9604165    1.7970460
C     3.2995640   -3.2916814    3.1082970
C     4.3919239   -2.4686716    3.4718754
C     4.6970225   -1.6507115    2.3741324
H     2.1273091   -3.4293269    1.2335417
H     2.8354169   -4.0404571    3.7256452
H     4.8901568   -2.4567136    4.4265326
H     5.4368444   -0.8725644    2.3556215
H     3.7206871   -1.4166807    0.4053616
C     0.2780082   -0.7102821    4.1276342
C     1.1799083    0.2082396    4.6849150
C     2.1707051   -0.5173736    5.3857990
C     1.8650397   -1.8849640    5.2554421
H    -0.5657171   -0.4629856    3.5058966
H     1.1636835    1.2745640    4.5556381
H     3.0127747   -0.0932669    5.9037634
H     2.4234143   -2.6961299    5.6873990
H     0.2333975   -2.9312430    4.1594302
  13
THF
O     1.2125687   -0.0106280    0.0127337
C     0.3737977   -1.1636349   -0.1473838
C    -1.0316923   -0.7231792    0.2254039
H    -1.7982268   -1.3198571   -0.2642510
H    -1.1807886   -0.7942604    1.3029529
C    -1.0261552    0.7350100   -0.2170508
H    -1.7757046    1.3417808    0.2861493
H    -1.1972340    0.8059362   -1.2912431
C     0.3924534    1.1629966    0.1270086
H     0.4513797    1.5437115    1.1516272
H     0.7798058    1.9317551   -0.5425243
H     0.7565208   -1.9642680    0.4857401
H     0.4135856   -1.5036379   -1.1879436
  40
L1a -- 1
S     0.0049776    0.9609810    1.1164922
C     0.0011123   -0.3416911    0.0581255
N     1.1283206   -0.9608054   -0.3995179
C     2.4638247   -0.5788993   -0.2376718
C     2.8709839    0.7527421   -0.2590131
C     4.2202212    1.0565337   -0.1440093
C     5.1783814    0.0613812   -0.0167888
C     4.7601079   -1.2632704   -0.0258371
C     3.4178437   -1.5917486   -0.1370008
H     3.0986479   -2.6223798   -0.1362638
C     5.8027395   -2.3393309    0.0550467
F     5.2823918   -3.5642795    0.2992485
F     6.5102733   -2.4417510   -1.1057146
F     6.7115416   -2.0953108    1.0342690
H     6.2235500    0.3089187    0.0742372
C     4.6459070    2.4959231   -0.1103531
F     4.6600743    2.9836379    1.1622576
F     5.8923919    2.6812569   -0.6072617
F     3.8160339    3.2989927   -0.8202843
H     2.1434965    1.5360708   -0.3761643
H     1.0080519   -1.8628451   -0.8379202
N    -1.1294014   -0.9522608   -0.4018930
C    -2.4644273   -0.5708758   -0.2366287
C    -3.4179960   -1.5858351   -0.1499800
C    -4.7606224   -1.2607126   -0.0375840
C    -5.1806965    0.0634295   -0.0134243
C    -4.2230507    1.0606700   -0.1261942
C    -2.8727829    0.7603118   -0.2416428
H    -2.1455553    1.5457539   -0.3457451
C    -4.6485903    2.4997211   -0.0772052
F    -3.8315980    3.3061933   -0.7984953
F    -5.9036845    2.6877961   -0.5501120
F    -4.6386979    2.9812781    1.1977796
H    -6.2266377    0.3068689    0.0777037
C    -5.8018894   -2.3391195    0.0278293
F    -6.5064427   -2.4288122   -1.1356596
F    -5.2794415   -3.5662889    0.2580480
F    -6.7130268   -2.1092212    1.0080375
H    -3.0971426   -2.6160695   -0.1597688
H    -1.0112183   -1.8527319   -0.8418510
  40
L1a -- 2
S     0.0006273    5.1780775    0.0202429
C    -0.0000563    3.4927520    0.0134740
N     1.1796189    2.8148216   -0.0226345
C     1.5177562    1.5515575    0.4699873
C     0.7319539    0.8571476    1.3842914
C     1.1357691   -0.3968813    1.8212117
C     2.3176964   -0.9697794    1.3808782
C     3.1112074   -0.2479011    0.4950204
C     2.7237690    0.9969566    0.0332048
H     3.3357695    1.5465704   -0.6642981
C     4.3915579   -0.8738909    0.0223453
F     5.1416213   -0.0413257   -0.7346736
F     5.1730371   -1.2705835    1.0618299
F     4.1611523   -1.9848199   -0.7280847
H     2.6224580   -1.9445054    1.7250333
C     0.2316901   -1.1696656    2.7378193
F    -0.6842376   -1.8931061    2.0363164
F     0.9047006   -2.0478897    3.5170397
F    -0.4733261   -0.3637249    3.5705342
H    -0.1781119    1.2904054    1.7596592
H     1.9634527    3.3930931   -0.2869277
N    -1.1804471    2.8154990    0.0445365
C    -1.5196916    1.5573865   -0.4600489
C    -0.7341626    0.8701956   -1.3798772
C    -1.1387900   -0.3794180   -1.8286258
C    -2.3217879   -0.9554153   -1.3952038
C    -3.1169623   -0.2387311   -0.5064594
C    -2.7272783    1.0005255   -0.0310275
H    -3.3408466    1.5449736    0.6692158
C    -4.3911883   -0.8681696   -0.0218548
F    -4.1488648   -1.8593157    0.8792489
F    -5.2186187    0.0139428    0.5844561
F    -5.0958187   -1.4358352   -1.0344838
H    -2.6295587   -1.9262377   -1.7483450
C    -0.2316793   -1.1361703   -2.7551956
F    -0.8856895   -2.0727187   -3.4795485
F     0.3979067   -0.3216790   -3.6395694
F     0.7476257   -1.7871080   -2.0685994
H     0.1766870    1.3057147   -1.7511058
H    -1.9638096    3.3923944    0.3133101
  53
THF*L1a
S    -1.2336927   -3.1945195    1.7473956
C    -0.2811730   -1.9542410    1.1354278
N     1.0778930   -2.0854470    1.1250669
C     2.0358777   -1.4294695    0.3473684
C     1.7472930   -0.8586341   -0.8948526
C     2.7631109   -0.2668348   -1.6261398
C     4.0738811   -0.2372512   -1.1619035
C     4.3506429   -0.8307603    0.0601363
C     3.3487226   -1.4190288    0.8177725
H     3.5689899   -1.8667868    1.7739872
C     5.7404293   -0.7676566    0.6238885
F     5.8825803    0.2899733    1.4751251
F     6.0619143   -1.8764837    1.3347068
F     6.6873690   -0.6234031   -0.3310783
H     4.8522839    0.2255826   -1.7458512
C     2.4793874    0.3332214   -2.9735105
F     2.9293958    1.6129765   -3.0609861
F     1.1604738    0.3617733   -3.2725750
F     3.0936584   -0.3568953   -3.9714667
H     0.7442524   -0.8872809   -1.2848207
H     1.4234125   -2.8338180    1.7070869
N    -0.7382313   -0.7503569    0.7021568
C    -2.0582672   -0.3910473    0.4303667
C    -2.9549402   -1.2571501   -0.1898581
C    -4.2404849   -0.8180416   -0.4726078
C    -4.6528986    0.4699961   -0.1598019
C    -3.7385420    1.3308552    0.4335993
C    -2.4529661    0.9114664    0.7337810
H    -1.7471327    1.5806827    1.2007724
C    -4.1852988    2.7203072    0.7787379
F    -5.1208434    2.7179175    1.7668618
F    -4.7542594    3.3506314   -0.2830478
F    -3.1714612    3.5096082    1.2042761
H    -5.6535950    0.8005815   -0.3861544
C    -5.2215659   -1.7752950   -1.0850737
F    -6.1593246   -1.1497855   -1.8367916
F    -5.8955760   -2.4771400   -0.1310607
F    -4.6238437   -2.6915423   -1.8851675
H    -2.6438726   -2.2520480   -0.4556554
H    -0.0958020    0.0419992    0.8191901
O     0.7537186    1.5631821    1.3098852
C     1.2591827    2.5250359    0.3565442
C     2.6694884    2.8450750    0.8074177
H     3.3686667    2.1095788    0.4114690
H     2.9925696    3.8322178    0.4850008
C     2.5578125    2.7134755    2.3226490
H     2.1204056    3.6152633    2.7510883
H     3.5145214    2.5361856    2.8082180
C     1.6103348    1.5381045    2.4778101
H     0.9802223    1.5975823    3.3633070
H     2.1483478    0.5881568    2.4911714
H     0.6176495    3.4090304    0.3789548
H     1.2056609    2.0784821   -0.6336194
  41
Cl-*L1a
S    -0.0001610   -2.0618251   -0.0022204
C    -0.0001609   -0.3782175    0.0003833
N     1.1175724    0.4082978    0.0015063
C     2.4753423    0.1251753    0.0009105
C     3.3256694    1.2402611   -0.0014877
C     4.6991491    1.0781247   -0.0023962
C     5.2776980   -0.1863569   -0.0007923
C     4.4306974   -1.2829071    0.0019888
C     3.0491016   -1.1468320    0.0028745
H     2.4093951   -2.0118874    0.0049877
C     4.9845478   -2.6779119    0.0030198
F     6.3370723   -2.7127528    0.0072099
F     4.5714811   -3.3863734    1.0892966
F     4.5783256   -3.3849715   -1.0868916
H     6.3478101   -0.3076244   -0.0018009
C     5.5579028    2.3096149   -0.0042353
F     6.8818149    2.0281550   -0.0112315
F     5.3306302    3.0895441    1.0870675
F     5.3198910    3.0940505   -1.0898484
H     2.8950299    2.2324578   -0.0022498
H     0.9212373    1.4227888    0.0019846
N    -1.1175334    0.4086121    0.0014238
C    -2.4755449    0.1256126    0.0007780
C    -3.0492587   -1.1463338   -0.0004474
C    -4.4309139   -1.2826751   -0.0014299
C    -5.2780200   -0.1862834   -0.0008150
C    -4.6994322    1.0781348    0.0007277
C    -3.3259641    1.2406231    0.0013729
H    -2.8963004    2.2332947    0.0018448
C    -5.5583579    2.3094547    0.0011520
F    -6.8825334    2.0277123    0.0019352
F    -5.3262648    3.0915147   -1.0874582
F    -5.3249878    3.0917393    1.0892783
H    -6.3479981   -0.3084280   -0.0020038
C    -4.9844192   -2.6778213   -0.0030720
F    -6.3367886   -2.7133320   -0.0059358
F    -4.5765918   -3.3857499    1.0857611
F    -4.5720031   -3.3851048   -1.0905449
H    -2.4095747   -2.0113984   -0.0008990
H    -0.9210798    1.4230215    0.0022482
Cl    0.0034436    3.3410684    0.0024602
  44
L2a
O    -5.7173392   -1.6510425   -0.0254025
C    -4.8973227   -0.7536750   -0.0313184
C    -3.4205576   -0.6933968   -0.0729465
N    -2.5486540   -1.6992215   -0.2044017
C    -1.2455006   -1.6410191   -0.7058255
C    -0.8146707   -0.5706297   -1.4879820
C     0.4938997   -0.5403300   -1.9371858
C     1.3792860   -1.5746026   -1.6553201
C     0.9222818   -2.6498404   -0.9067434
C    -0.3794759   -2.6954829   -0.4317259
H    -0.7174429   -3.5163858    0.1803655
C     1.8351870   -3.8122352   -0.6389447
F     3.1417886   -3.4598180   -0.6431815
F     1.5890899   -4.4031428    0.5542664
F     1.6917406   -4.7828036   -1.5868714
H     2.3965027   -1.5359336   -2.0104488
C     0.9882406    0.6090901   -2.7676882
F     0.0609280    1.5802395   -2.9335927
F     1.3604367    0.2066357   -4.0128264
F     2.0805158    1.1973999   -2.2142782
H    -1.4939907    0.2264583   -1.7362326
H    -2.9251556   -2.6250554   -0.0500724
C    -3.4170470    0.7058454    0.0752762
N    -2.5404040    1.7075859    0.2057950
C    -1.2369057    1.6444005    0.7062047
C    -0.3683668    2.6975431    0.4340090
C     0.9338268    2.6474595    0.9073697
C     1.3887086    1.5687883    1.6521232
C     0.5009614    0.5365285    1.9328926
C    -0.8082626    0.5712005    1.4855716
H    -1.4886490   -0.2248909    1.7335887
C     0.9932039   -0.6151352    2.7614552
F     0.0660569   -1.5865751    2.9230146
F     2.0872154   -1.2016375    2.2093330
F     1.3626326   -0.2154245    4.0086603
H     2.4062934    1.5285807    2.0041938
C     1.8515233    3.8071744    0.6439078
F     1.5921356    4.4179281   -0.5368400
F     3.1553372    3.4459512    0.6231755
F     1.7290360    4.7645439    1.6081275
H    -0.7057359    3.5217045   -0.1739804
H    -2.9139702    2.6349728    0.0536237
C    -4.8937286    0.7730245    0.0336664
O    -5.7096598    1.6739813    0.0271205
  57
THF*L2a
H     1.0981758    0.6646117   -0.0006273
N     1.5410682   -0.2601477    0.0051092
C     0.7006365   -1.3025641    0.0071256
C    -0.7103992   -1.3009716    0.0158199
N    -1.5484910   -0.2566670    0.0255902
C    -2.9412024   -0.2318887    0.0219294
C    -3.7324648   -1.3740817    0.0092952
C    -5.1159762   -1.2448176    0.0023570
C    -5.7328834   -0.0051505    0.0063421
C    -4.9265810    1.1299483    0.0201522
C    -3.5499666    1.0270957    0.0295710
H    -2.9367803    1.9156816    0.0428547
C    -5.5906482    2.4764709    0.0260707
F    -6.3781785    2.6442606    1.1197771
F    -4.7037238    3.5000319    0.0214583
F    -6.3925533    2.6465087   -1.0564989
H    -6.8066304    0.0858965   -0.0014696
C    -5.9325843   -2.5072858   -0.0120974
F    -7.2629754   -2.2753817   -0.0102206
F    -5.6639693   -3.2632821   -1.1092932
F    -5.6650149   -3.2876614    1.0679215
H    -3.2747910   -2.3534225    0.0052297
H    -1.1040078    0.6672005    0.0321724
C    -0.7658389   -2.7798512    0.0103628
O    -1.6234968   -3.6446809    0.0114089
C     0.7527758   -2.7815466    0.0032067
O     1.6085270   -3.6482543   -0.0033345
C     2.9337933   -0.2384832    0.0033110
C     3.7226520   -1.3824214   -0.0008927
C     5.1064554   -1.2561430    0.0001516
C     5.7260899   -0.0178342    0.0058761
C     4.9222110    1.1190379    0.0089773
C     3.5453838    1.0191100    0.0067349
H     2.9341861    1.9090374    0.0071708
C     5.5891062    2.4641597    0.0152150
F     6.3838413    2.6264995    1.1043532
F     4.7042067    3.4895761    0.0195881
F     6.3844059    2.6364199   -1.0719253
H     6.8000543    0.0708754    0.0081819
C     5.9205611   -2.5203034   -0.0068693
F     5.6451897   -3.2981879    1.0730359
F     5.6568406   -3.2777664   -1.1042321
F     7.2513220   -2.2909961    0.0022852
H     3.2629009   -2.3607879   -0.0050178
O    -0.0010423    2.1135618   -0.0136354
C    -0.0512860    2.9204804   -1.2325247
C    -0.2847531    4.3411985   -0.7633112
H     0.1192849    5.0705298   -1.4608421
H    -1.3502838    4.5349136   -0.6427111
C     0.4130484    4.3600420    0.5928142
C     0.0759315    2.9938398    1.1500489
H     0.8288506    2.5897239    1.8191448
H    -0.8968131    2.9882616    1.6399719
H     0.0650730    5.1606557    1.2407044
H     1.4900232    4.4668367    0.4644343
H    -0.8462131    2.5262736   -1.8576633
H     0.9063968    2.8152443   -1.7400383
  45
Cl-*L2a
H     1.1014147    0.9494553    0.0050130
N     1.5457894    0.0127638    0.0039158
C     0.7073819   -1.0280001    0.0029940
C    -0.7074073   -1.0280162    0.0032236
N    -1.5459362    0.0127763    0.0027125
C    -2.9364504    0.0334660    0.0014474
C    -3.5498063    1.2881650   -0.0052709
C    -4.9309847    1.3846389   -0.0076233
C    -5.7325043    0.2499677   -0.0025741
C    -5.1082414   -0.9900371    0.0045055
C    -3.7267501   -1.1137350    0.0065699
H    -3.2639520   -2.0908703    0.0118078
C    -5.9200382   -2.2536764    0.0084505
F    -5.6615940   -3.0222847   -1.0835797
F    -7.2532497   -2.0259838    0.0187818
F    -5.6451223   -3.0262551    1.0933253
H    -6.8063327    0.3310370   -0.0040428
C    -5.5422776    2.7557063   -0.0116294
F    -6.8934938    2.7312233   -0.0388361
F    -5.1397975    3.4843575   -1.0871771
F    -5.1836732    3.4704270    1.0890735
H    -2.9312775    2.1758681   -0.0092446
H    -1.1016179    0.9495304    0.0020117
C    -0.7573469   -2.5062777    0.0026394
O    -1.6132533   -3.3766928    0.0030133
C     0.7574783   -2.5062625    0.0026359
O     1.6133893   -3.3765875    0.0015175
C     2.9362594    0.0335640    0.0026475
C     3.7266574   -1.1135168   -0.0047463
C     5.1081764   -0.9897613   -0.0057240
C     5.7323880    0.2502732    0.0006832
C     4.9307860    1.3848523    0.0084413
C     3.5495754    1.2882825    0.0088828
H     2.9309942    2.1760218    0.0148145
C     5.5426745    2.7556320    0.0099682
F     5.1326033    3.4899792    1.0785142
F     6.8938325    2.7307591    0.0468653
F     5.1921185    3.4646125   -1.0970862
H     6.8062611    0.3305431    0.0008924
C     5.9200065   -2.2534357   -0.0119157
F     7.2531158   -2.0261198   -0.0272874
F     5.6407356   -3.0266190   -1.0952900
F     5.6653056   -3.0213157    1.0815559
H     3.2639265   -2.0906808   -0.0094396
Cl    0.0000139    2.7337886    0.0033980
  54
L3a
C     1.3831636   -2.2432192   -1.6855691
C     1.9716277   -1.5194274   -2.7224817
C     1.1886149   -0.9003629   -3.6831844
C    -0.1939314   -1.0197370   -3.6540766
C    -0.7879442   -1.7616754   -2.6466346
C    -0.0171428   -2.3693682   -1.6610210
N    -0.6383356   -3.1849354   -0.6647506
S    -1.1160414   -2.4438537    0.7944608
O    -1.9078792   -3.4497452    1.5162619
O     0.0994577   -1.8585186    1.3837890
C    -2.1850893   -1.0745459    0.3304036
C    -1.5997407    0.1240111   -0.0457683
C    -2.4220187    1.1615050   -0.4598662
C    -3.8026459    1.0040540   -0.4903622
C    -4.3592157   -0.2074390   -0.1036283
C    -3.5550421   -1.2645036    0.3053799
H    -3.9815222   -2.2080581    0.6068116
C    -5.8531403   -0.3798203   -0.0635114
F    -6.3266052   -0.2745810    1.2073484
F    -6.2352277   -1.5973886   -0.5201461
F    -6.5044543    0.5443862   -0.8028444
H    -4.4325504    1.8194618   -0.8056388
C    -1.8080691    2.4480423   -0.9384750
F    -2.6137169    3.5140321   -0.7325323
F    -1.5487443    2.4026625   -2.2728033
F    -0.6325476    2.7106382   -0.3209033
H    -0.5286917    0.2425233   -0.0006188
H    -1.4398237   -3.6933490   -1.0221634
H    -1.8616617   -1.8737663   -2.6009327
H    -0.8047697   -0.5414202   -4.4064540
H     1.6707752   -0.3328852   -4.4667654
H     3.0455602   -1.4591171   -2.7843615
N     2.1449740   -2.9119892   -0.7118380
S     3.5563386   -2.2539898   -0.0259928
O     3.7875100   -3.0693887    1.1752951
O     4.5701259   -2.1570605   -1.0856243
C     3.1370550   -0.5764130    0.4747344
C     2.5690303   -0.3779883    1.7247193
C     2.1804752    0.9038206    2.0730525
C     2.3563051    1.9699154    1.1939622
C     2.9435023    1.7432001   -0.0390105
C     3.3460215    0.4635407   -0.4111324
H     3.8135732    0.2892727   -1.3655703
C     3.1696680    2.8684689   -1.0097578
F     2.5783097    2.6225284   -2.2070377
F     4.4934024    3.0483010   -1.2634625
F     2.6900366    4.0498588   -0.5661110
H     2.0292038    2.9581025    1.4730288
C     1.5115894    1.1694318    3.3925218
F     1.5560914    0.1090978    4.2262867
F     2.0820080    2.2138928    4.0463474
F     0.1997127    1.4889637    3.2259059
H     2.4207204   -1.2085781    2.3940660
H     1.5859228   -3.3188112    0.0293834
  67
THF*L3a
H    -0.9432710    2.4664471    1.8639669
N    -1.2898876    3.0593918    1.1141633
S    -2.9927913    2.9963992    1.0938517
O    -3.4057918    3.1609385    2.4953723
O    -3.4525854    3.9122503    0.0402762
C    -3.3647558    1.3168429    0.5716656
C    -3.4917917    0.3304270    1.5372994
C    -3.6443377   -0.9812867    1.1193595
C    -3.6535631   -1.3019177   -0.2352380
C    -3.5235369   -0.2922057   -1.1752221
C    -3.3875634    1.0350098   -0.7809187
H    -3.2858045    1.8229108   -1.5105533
C    -3.5436915   -0.5962419   -2.6465111
F    -3.5291345   -1.9217934   -2.9100647
F    -4.6513381   -0.0860014   -3.2456565
F    -2.4753038   -0.0535310   -3.2851636
H    -3.7522812   -2.3287892   -0.5457031
C    -3.8546610   -2.0743296    2.1301790
F    -3.2109748   -3.2190119    1.7897133
F    -3.4296428   -1.7322618    3.3642706
F    -5.1737703   -2.3938163    2.2413375
H    -3.4442242    0.5851477    2.5838476
C    -0.6086870    2.8706944   -0.1178262
C    -0.4701024    3.9572622   -0.9744693
C     0.1817745    3.8206954   -2.1899500
C     0.7256115    2.5954824   -2.5537128
C     0.6038592    1.5104829   -1.7016463
C    -0.0759832    1.6277430   -0.4927200
N    -0.2872439    0.4719008    0.3100251
S     0.7365627    0.2084458    1.6394066
O     0.3715387   -1.1101536    2.1719635
O     0.6694037    1.4186236    2.4827655
C     2.3875543    0.1230738    0.9386673
C     3.0569090    1.3060520    0.6559390
C     4.2835468    1.2277884    0.0167244
C     4.8326440   -0.0033730   -0.3308814
C     4.1367153   -1.1654065   -0.0375292
C     2.9011430   -1.1131387    0.5981261
H     2.3465332   -2.0119550    0.8150655
C     4.7053742   -2.5147980   -0.3776595
F     5.8056465   -2.4409771   -1.1548586
F     5.0518458   -3.2041299    0.7407174
F     3.8007491   -3.2832349   -1.0390646
H     5.7887934   -0.0459827   -0.8272947
C     5.0484752    2.4740431   -0.3343914
F     6.2865286    2.4756094    0.2223506
F     5.2271030    2.5838944   -1.6771239
F     4.4279460    3.6005302    0.0750129
H     2.6262837    2.2565878    0.9264421
H    -0.2688546   -0.3955428   -0.2431209
H     1.0282761    0.5535850   -1.9676421
H     1.2503193    2.4851080   -3.4921677
H     0.2788081    4.6755970   -2.8442954
H    -0.8876297    4.9056842   -0.6718465
O     0.1193732   -2.0087676   -1.0508403
C    -0.2605639   -3.2364232   -0.3981862
C    -0.6683419   -4.1680480   -1.5175642
H    -0.6054665   -5.2147094   -1.2286253
H    -1.6904796   -3.9605483   -1.8317830
C     0.3243734   -3.7922873   -2.6136593
H    -0.0310702   -4.0335910   -3.6123462
H     1.2687408   -4.3118568   -2.4582773
C     0.5027835   -2.2914797   -2.4180648
H    -0.1449604   -1.7115482   -3.0749297
H     1.5322796   -1.9686464   -2.5711395
H    -1.0521294   -3.0022051    0.3064570
H     0.5917031   -3.6340488    0.1590646
  55
Cl-*L3a
H    -1.5053230   -2.5131281    1.4250046
N    -1.9853172   -1.9213031    2.1255326
S    -3.5853357   -1.6488181    1.6513204
O    -4.0658049   -2.9316603    1.1128774
O    -4.2765945   -0.9810402    2.7675980
C    -3.4833004   -0.4615293    0.3044061
C    -3.3407342   -0.9293366   -0.9912813
C    -3.1375128   -0.0059734   -2.0047903
C    -3.0604950    1.3527370   -1.7263224
C    -3.2002523    1.7885242   -0.4172311
C    -3.4282528    0.8857673    0.6129393
H    -3.5336505    1.2199869    1.6327113
C    -3.1421082    3.2531418   -0.0945014
F    -4.3948715    3.7708952    0.0781351
F    -2.4682424    3.5012181    1.0522336
F    -2.5568869    3.9840572   -1.0686253
H    -2.8591427    2.0545557   -2.5169819
C    -3.0367776   -0.4800584   -3.4262233
F    -4.2744857   -0.5425198   -4.0069463
F    -2.2948222    0.3412517   -4.2024232
F    -2.5061335   -1.7163848   -3.5269835
H    -3.3521855   -1.9882315   -1.1944122
C    -1.2454275   -0.8116045    2.6215360
C    -1.3797984   -0.4891531    3.9666272
C    -0.7130680    0.5940891    4.5128768
C     0.1208057    1.3519868    3.7034736
C     0.2808407    1.0381970    2.3638392
C    -0.4086337   -0.0329349    1.7941152
N    -0.3418372   -0.3545430    0.4296172
S     0.4796545    0.5044853   -0.7367186
O     0.2173463    1.9428671   -0.5740482
O     0.1735376   -0.1828255   -1.9995114
C     2.2317546    0.2173885   -0.4023795
C     2.6760091   -1.0933703   -0.3373181
C     4.0288287   -1.3213984   -0.1303855
C     4.9181347   -0.2619645    0.0118676
C     4.4381169    1.0386946   -0.0473193
C     3.0866002    1.2926458   -0.2570480
H     2.7065578    2.3019379   -0.2936357
C     5.3784760    2.2044243    0.0665194
F     4.8856131    3.1794180    0.8704451
F     6.5872895    1.8572132    0.5629700
F     5.6043447    2.7820487   -1.1454735
H     5.9668978   -0.4501744    0.1723410
C     4.5088030   -2.7431233   -0.0346920
F     4.0398918   -3.5004639   -1.0559396
F     5.8578805   -2.8424526   -0.0559269
F     4.0889872   -3.3338531    1.1142461
H     1.9762544   -1.9172798   -0.4329538
H    -0.3758596   -1.3640784    0.1725460
H     0.9225826    1.6536671    1.7564410
H     0.6630975    2.1933345    4.1128705
H    -0.8347790    0.8350649    5.5597854
H    -2.0302021   -1.1051477    4.5697740
Cl   -0.2191148   -3.3922728   -0.0378396
  63
[Cp2TiCl2]*L1a
S     2.1127157    2.8310114   -2.4729179
C     0.9894533    2.1396831   -1.4320561
N     1.2648653    1.1161134   -0.5822061
C     2.5479210    0.6366144   -0.2913847
C     3.5514224    1.5056670    0.1361456
C     4.7968403    0.9974160    0.4546324
C     5.0672094   -0.3676678    0.3694500
C     4.0571152   -1.2171182   -0.0440616
C     2.7992079   -0.7229942   -0.3768991
H     2.0142075   -1.3835898   -0.7070892
C     4.2855849   -2.6966439   -0.1228033
F     3.6120959   -3.3616448    0.8587712
F     5.5856534   -3.0407727   -0.0037922
F     3.8453154   -3.2153829   -1.3005852
H     6.0439545   -0.7469258    0.6228443
C     5.9029118    1.9090578    0.8984413
F     5.5000471    3.1884729    1.0663230
F     6.9239902    1.9344477   -0.0021802
F     6.4468706    1.5097248    2.0792827
H     3.3416436    2.5582335    0.2181400
H     0.5070425    0.4698564   -0.3792626
N    -0.3020441    2.5708228   -1.4479139
C    -1.3200316    2.4616654   -0.5047304
C    -1.1032151    2.1740480    0.8448364
C    -2.1730181    2.1756890    1.7254992
C    -3.4626028    2.4741827    1.3071445
C    -3.6648531    2.7671458   -0.0357000
C    -2.6176714    2.7490532   -0.9406149
H    -2.7877786    2.9519304   -1.9864294
C    -5.0623854    3.0419490   -0.5110323
F    -5.0962588    3.6865835   -1.7009652
F    -5.7617835    3.8019933    0.3679932
F    -5.7732148    1.8903320   -0.6734879
H    -4.2826515    2.4787704    2.0066889
C    -1.9644013    1.8304290    3.1724498
F    -0.6624006    1.6772420    3.4999357
F    -2.5934395    0.6702343    3.5044067
F    -2.4678290    2.7863032    3.9982436
H    -0.1133258    1.9617539    1.2080572
H    -0.5464751    3.0688620   -2.2904603
Cl   -0.4408885   -1.3994570    0.8264040
Ti   -1.5947706   -2.3408309   -1.0475762
Cl   -0.8807259   -0.6733750   -2.5571791
C     0.3322714   -3.4289236   -2.0140920
C     0.2040188   -3.9122188   -0.7058553
C    -1.0341645   -4.5821929   -0.6012397
C    -1.6441406   -4.5593337   -1.8783217
C    -0.8175616   -3.8221738   -2.7409740
H    -1.0358232   -3.5655367   -3.7634793
H    -2.5944016   -4.9902918   -2.1310120
H    -1.4398491   -5.0275613    0.2908038
H     0.8946867   -3.7474254    0.0998118
H     1.1349778   -2.8245327   -2.3949269
C    -3.7193908   -3.1735902   -0.4063472
C    -3.3919412   -2.1599245    0.5047380
C    -3.3369531   -0.9367772   -0.2039370
C    -3.6461234   -1.1951777   -1.5467362
C    -3.8483847   -2.5820674   -1.6900762
H    -4.0625752   -3.1008623   -2.6080125
H    -3.6580314   -0.4713922   -2.3404197
H    -3.0563456    0.0133339    0.2079883
H    -3.1659017   -2.2946479    1.5476773
H    -3.8145364   -4.2196535   -0.1805278
  67
[Cp2TiCl2]*L2a
H    -0.7043895    2.6431705   -0.1764888
N    -1.2083385    1.9957523    0.4108054
C    -0.4677528    1.1069833    1.0871276
C     0.9314157    0.9072406    1.0731071
N     1.8778100    1.5557850    0.3899341
C     3.2534660    1.3132327    0.3294516
C     3.8739806    0.2784075    1.0173179
C     5.2486424    0.1138292    0.9045800
C     6.0188474    0.9501155    0.1142789
C     5.3796289    1.9799951   -0.5706175
C     4.0138779    2.1702445   -0.4719901
H     3.5287978    2.9734401   -1.0042712
C     6.2192287    2.8903603   -1.4192970
F     7.1536598    3.5470592   -0.6803032
F     5.4953566    3.8359060   -2.0610804
F     6.9005648    2.2029429   -2.3736530
H     7.0847724    0.8145301    0.0305407
C     5.8789067   -1.0362071    1.6377287
F     7.2287059   -0.9724772    1.6584187
F     5.5505851   -2.2291371    1.0690833
F     5.4658452   -1.1010906    2.9291949
H     3.2949521   -0.3873345    1.6402195
H     1.5612511    2.2724460   -0.2469117
C     0.8291764   -0.2009367    2.0505836
O     1.5801091   -0.9695022    2.6239464
C    -0.6688390    0.0065284    2.0489080
O    -1.6050519   -0.5459056    2.6054477
C    -2.5955524    2.1607341    0.3769141
C    -3.4775549    1.3134954    1.0446030
C    -4.8404464    1.5346001    0.9354279
C    -5.3530546    2.5795073    0.1775286
C    -4.4595355    3.4135946   -0.4803324
C    -3.0909671    3.2176878   -0.3874414
H    -2.4049872    3.8701257   -0.9054998
C    -4.9912054    4.5870055   -1.2517357
F    -5.2330243    5.6506670   -0.4342271
F    -6.1605219    4.3074723   -1.8752927
F    -4.1310297    5.0210666   -2.2038630
H    -6.4171036    2.7326548    0.0993212
C    -5.8098632    0.6077710    1.6128204
F    -6.7315955    1.2844692    2.3452626
F    -6.5070252   -0.1325741    0.7070904
F    -5.2078286   -0.2665922    2.4490091
H    -3.1022426    0.5003489    1.6468428
Cl   -0.1735984   -4.4264176   -3.0459792
Ti   -0.7729249   -3.2809083   -1.0603703
Cl    0.8301289   -1.5486320   -1.3328448
C    -0.4471718   -3.6101181    1.2608836
C    -1.2612787   -4.6718113    0.8035783
C    -0.5070708   -5.4361573   -0.1012494
C     0.7916109   -4.8734690   -0.1736159
C     0.8286385   -3.7642416    0.6804145
H     1.6604380   -3.1012682    0.8241941
H     1.5879107   -5.2047965   -0.8151480
H    -0.8651025   -6.2744158   -0.6736335
H    -2.2861890   -4.8377557    1.0761191
H    -0.7417255   -2.8337563    1.9445851
C    -3.1431163   -3.4098834   -1.0257926
C    -2.7973649   -3.1544900   -2.3634395
C    -2.1755025   -1.8933094   -2.4265997
C    -2.1758302   -1.3489467   -1.1254429
C    -2.7603491   -2.2813134   -0.2555550
H    -2.8790124   -2.1666732    0.8060085
H    -1.7413517   -0.4091407   -0.8445577
H    -1.7264922   -1.4502893   -3.2978664
H    -2.9245782   -3.8357765   -3.1846026
H    -3.6141036   -4.3016724   -0.6545249
  67
[Cp2TiCl2]*L2a_Hbndg
H     0.9846716    0.2699952    1.0525515
N     1.3777490    1.1570117    0.7479862
C     0.5052928    2.0521635    0.2734369
C    -0.9006621    1.9778504    0.2003064
N    -1.7158229    0.9804437    0.5699942
C    -3.1091467    0.9184031    0.5747977
C    -3.9229865    1.9462622    0.1123816
C    -5.3020957    1.7933259    0.1569318
C    -5.8934358    0.6370018    0.6408444
C    -5.0649075   -0.3854648    1.0910328
C    -3.6887856   -0.2522209    1.0708629
H    -3.0555601   -1.0500118    1.4285084
C    -5.6846562   -1.6251752    1.6696620
F    -4.8552963   -2.6970432    1.6149998
F    -6.8244350   -1.9767657    1.0290529
F    -6.0119062   -1.4556474    2.9804179
H    -6.9647012    0.5276864    0.6667642
C    -6.1470069    2.9223199   -0.3641864
F    -6.0027975    3.0742039   -1.7085442
F    -5.7998422    4.1093787    0.1959209
F    -7.4652730    2.7462243   -0.1290020
H    -3.4851225    2.8542167   -0.2774990
H    -1.2615915    0.1295633    0.8976634
C    -0.9972292    3.3272639   -0.3985189
O    -1.8747737    4.0687721   -0.8026153
C     0.5152612    3.4179158   -0.2989747
O     1.3422963    4.2662328   -0.5782568
C     2.7707414    1.1700409    0.7255006
C     3.5198632    2.2063579    0.1838538
C     4.9069138    2.1265981    0.2051521
C     5.5658474    1.0360679    0.7469982
C     4.7995782    0.0041623    1.2824983
C     3.4195730    0.0609083    1.2754365
H     2.8342774   -0.7466992    1.6868025
C     5.5113566   -1.1914752    1.8465340
F     6.4486505   -0.8392683    2.7626005
F     6.1642211   -1.8870692    0.8752560
F     4.6761119   -2.0653345    2.4560027
H     6.6421858    0.9831386    0.7580833
C     5.6792908    3.2665030   -0.3977093
F     5.3592265    4.4525766    0.1824815
F     7.0168264    3.1192420   -0.2796836
F     5.4127616    3.4032225   -1.7242842
H     3.0289209    3.0689097   -0.2432743
Cl    1.0993504   -0.6158754   -1.9867582
Ti    0.3716113   -2.6776569   -1.1427526
Cl   -0.0717898   -1.8122008    1.1059167
C     2.3434026   -3.5714961   -2.0948301
C     2.7537947   -2.9150602   -0.9094071
C     2.1749281   -3.5794065    0.1784650
C     1.3844030   -4.6396314   -0.3205169
C     1.5296429   -4.6580531   -1.7253264
H     1.0603981   -5.3516834   -2.3965367
H     0.7735828   -5.3058022    0.2643818
H     2.2668912   -3.2999657    1.2108799
H     3.3558292   -2.0267532   -0.8602001
H     2.5831497   -3.2696299   -3.1003122
C    -1.2562712   -2.2482807   -2.8517837
C    -1.8657401   -1.9702154   -1.6161196
C    -1.9504285   -3.1775422   -0.8867655
C    -1.3663039   -4.1933218   -1.6558555
C    -0.9211429   -3.6137381   -2.8744611
H    -0.4191221   -4.1279179   -3.6737883
H    -1.2472772   -5.2209713   -1.3645837
H    -2.3426422   -3.2873268    0.1076600
H    -2.1809337   -1.0010721   -1.2758969
H    -1.0272678   -1.5297837   -3.6172212
  77
[Cp2TiCl2]*L3a
H     0.2915812    2.2220907   -2.4556333
N     0.2233532    1.3688749   -1.9142881
S    -0.1385842    1.7738162   -0.3116031
O     0.5740629    3.0247687   -0.0231818
O     0.0853800    0.5578031    0.4892935
C    -1.9096092    2.0838331   -0.2635524
C    -2.3745454    3.3816903   -0.3643296
C    -3.7489513    3.5902398   -0.3897337
C    -4.6341149    2.5229984   -0.3349302
C    -4.1348166    1.2284675   -0.2454551
C    -2.7689122    0.9985318   -0.1949615
H    -2.3730404   -0.0008124   -0.1077942
C    -5.0815092    0.0641622   -0.1548768
F    -5.3817742   -0.2342870    1.1375556
F    -4.5549850   -1.0569942   -0.7013380
F    -6.2536831    0.3018443   -0.7845222
H    -5.6976029    2.6913034   -0.3705023
C    -4.2535520    5.0060118   -0.4495547
F    -3.9974504    5.6712996    0.7077759
F    -3.6528580    5.7114793   -1.4417446
F    -5.5846274    5.0804395   -0.6611235
H    -1.6823393    4.2076254   -0.4140698
C    -0.5232975    0.3308635   -2.5438247
C    -1.6788456    0.6270827   -3.2591104
C    -2.3888636   -0.3729366   -3.9029426
C    -1.9292983   -1.6814317   -3.8397664
C    -0.7637704   -1.9878681   -3.1565758
C    -0.0529332   -0.9926297   -2.4863270
N     1.1499475   -1.2664589   -1.8157599
S     1.3740726   -2.6386964   -0.8440614
O     1.3935014   -3.8182597   -1.7223060
O     2.5271625   -2.3032864    0.0057836
C    -0.0896167   -2.7789584    0.1943161
C    -0.1082046   -2.1025399    1.4032656
C    -1.2582407   -2.1485464    2.1713053
C    -2.3700952   -2.8705438    1.7460144
C    -2.3142873   -3.5605321    0.5458138
C    -1.1692795   -3.5240528   -0.2440266
H    -1.1235969   -4.0673944   -1.1727351
C    -3.4720945   -4.4083150    0.0947970
F    -3.7177236   -4.2698008   -1.2303623
F    -3.2238065   -5.7300758    0.3063501
F    -4.6183390   -4.1167333    0.7461171
H    -3.2657259   -2.8836826    2.3458838
C    -1.3488400   -1.3711913    3.4547213
F    -1.8288621   -2.1274753    4.4733553
F    -0.1542924   -0.8827206    3.8520898
F    -2.1904063   -0.3110123    3.3294547
H     0.7545102   -1.5443846    1.7234291
H     1.5950768   -0.4564146   -1.3899090
H    -0.3902758   -2.9984531   -3.1566982
H    -2.4690168   -2.4736275   -4.3394862
H    -3.2925011   -0.1325034   -4.4449637
H    -2.0173385    1.6527732   -3.2853636
Cl    6.4578602    2.7309178   -0.1852728
Ti    5.2994516    0.7177306    0.3074482
Cl    3.6246334    1.1076201   -1.3270105
C     6.5781067   -0.2363868   -1.4733170
C     7.4461582   -0.1094852   -0.3693921
C     6.9684224   -0.9335022    0.6629781
C     5.8061230   -1.5937518    0.1876830
C     5.5804193   -1.1713327   -1.1320906
H     4.7480532   -1.4607075   -1.7459188
H     5.2018078   -2.2962326    0.7304201
H     7.4087005   -1.0457986    1.6365357
H     8.2911118    0.5518245   -0.3055536
H     6.6326585    0.3260105   -2.3887330
C     3.9321370    2.0510587    1.7465136
C     3.3217976    0.7848309    1.6500831
C     4.1908366   -0.1670021    2.2048387
C     5.3437869    0.5166155    2.6705387
C     5.1706437    1.8845202    2.3982123
H     5.8880203    2.6604561    2.5940266
H     6.1938263    0.0704041    3.1536278
H     4.0056930   -1.2232163    2.2646859
H     2.3789033    0.5802582    1.1802754
H     3.5440059    2.9680097    1.3399264
  63
[Cp2TiCl2]-*L1a
S    -0.0848429    3.4536451   -0.2407508
C    -0.0200604    1.7864968   -0.0595212
N    -1.1077455    0.9591329   -0.1148383
C    -2.4611715    1.2510316   -0.0625363
C    -2.9943678    2.3595803    0.5934303
C    -4.3709682    2.5376528    0.6287069
C    -5.2394295    1.6307170    0.0399857
C    -4.6970359    0.5142692   -0.5872532
C    -3.3289573    0.3223793   -0.6472546
H    -2.9102332   -0.5372403   -1.1490325
C    -5.6362026   -0.4897024   -1.1850378
F    -5.0016917   -1.4730534   -1.8637793
F    -6.5121198    0.0839391   -2.0531835
F    -6.3938109   -1.1001284   -0.2307725
H    -6.3062101    1.7802157    0.0770021
C    -4.9245945    3.7766044    1.2695901
F    -6.1782503    3.6015169    1.7540971
F    -4.1636232    4.2139146    2.3030322
F    -4.9973359    4.8093898    0.3810650
H    -2.3404151    3.0656883    1.0733431
H    -0.8956464    0.0013467   -0.4224236
N     1.1041768    1.0446895    0.1481148
C     2.4552736    1.3344352    0.0362897
C     2.9877071    2.5093134   -0.4929654
C     4.3660152    2.6633997   -0.5712588
C     5.2395298    1.6797003   -0.1364495
C     4.6976926    0.5085298    0.3838123
C     3.3310665    0.3289202    0.4693034
H     2.9163231   -0.5802899    0.8793732
C     5.6311384   -0.5862454    0.8078011
F     6.1662606   -1.2328543   -0.2664328
F     6.6808928   -0.1148352    1.5288876
F     5.0292733   -1.5305776    1.5666560
H     6.3065907    1.8151275   -0.1992742
C     4.9183494    3.9656515   -1.0725479
F     4.1139639    4.5558044   -1.9896627
F     6.1371893    3.8305000   -1.6495507
F     5.0711783    4.8657549   -0.0583310
H     2.3261858    3.2884706   -0.8268471
H     0.9209361    0.0980819    0.5043260
Cl   -0.3724426   -1.6995490   -1.6357736
Ti    0.0174420   -3.5332663    0.0784486
Cl    0.5527645   -1.6607019    1.7162789
C    -2.3661705   -3.7107943   -0.3102950
C    -1.8381584   -5.0099200   -0.3343671
C    -1.3143180   -5.2885728    0.9519528
C    -1.4972927   -4.1517924    1.7583591
C    -2.1435958   -3.1677929    0.9688922
H    -2.3714930   -2.1641225    1.2792916
H    -1.1716846   -4.0324868    2.7767476
H    -0.8340045   -6.2031351    1.2521738
H    -1.8172109   -5.6677643   -1.1868751
H    -2.7885057   -3.1926241   -1.1509478
C     1.4449239   -4.3976018   -1.5656147
C     2.1832908   -3.3984917   -0.8831157
C     2.3981155   -3.8370015    0.4352954
C     1.7772048   -5.0860091    0.5913456
C     1.2038573   -5.4417556   -0.6540364
H     0.6566103   -6.3444290   -0.8600508
H     1.7317167   -5.6608393    1.5011158
H     2.8776950   -3.2762026    1.2155093
H     2.4742674   -2.4466351   -1.2890417
H     1.1039697   -4.3480386   -2.5850197
  67
[Cp2TiCl2]-*L2a
H    -1.1653819    0.2388645    0.4253735
N    -1.5658848    1.1472167    0.1508850
C    -0.7094029    2.1681403    0.0395277
C     0.7001657    2.1675056   -0.0435184
N     1.5561717    1.1471901   -0.1614316
C     2.9477069    1.1919729   -0.1126628
C     3.6465865    2.2721041    0.4214650
C     5.0321288    2.2446984    0.4463360
C     5.7479899    1.1549622   -0.0293263
C     5.0375338    0.0785094   -0.5455758
C     3.6533793    0.0872623   -0.5921780
H     3.1033115   -0.7396317   -1.0153760
C     5.7817138   -1.1398002   -1.0080966
F     7.0293642   -0.8516649   -1.4504901
F     5.9287712   -2.0477973   -0.0027129
F     5.1459803   -1.7829669   -2.0184358
H     6.8248049    1.1421472   -0.0009256
C     5.7631449    3.4571866    0.9457244
F     5.8901953    4.3995372   -0.0308988
F     7.0172728    3.1736239    1.3719313
F     5.1230726    4.0589092    1.9778554
H     3.1165808    3.1369362    0.7824686
H     1.1551198    0.2398000   -0.4402247
C     0.7531662    3.6483073   -0.0498873
O     1.6090514    4.5139507   -0.1029040
C    -0.7607705    3.6488359    0.0507302
O    -1.6156004    4.5156710    0.1045315
C    -2.9570767    1.1893022    0.0986550
C    -3.6587349    2.2779353   -0.4149323
C    -5.0438221    2.2450657   -0.4459898
C    -5.7576060    1.1432475    0.0054220
C    -5.0445802    0.0603091    0.5035763
C    -3.6604191    0.0730039    0.5535616
H    -3.1084181   -0.7603206    0.9618500
C    -5.7807035   -1.1703971    0.9456409
F    -7.0488526   -0.9056171    1.3412160
F    -5.8722245   -2.0867796   -0.0583242
F    -5.1681892   -1.7945759    1.9821675
H    -6.8345600    1.1295595   -0.0280512
C    -5.7785345    3.4646910   -0.9220172
F    -7.0252438    3.1827124   -1.3706946
F    -5.9251614    4.3794692    0.0778771
F    -5.1313420    4.0987757   -1.9297662
H    -3.1311368    3.1532250   -0.7540979
Cl   -0.5086664   -1.4408299    1.6493865
Ti    0.0064618   -3.3283779    0.0184522
Cl    0.4682690   -1.4399067   -1.6309719
C    -2.3671759   -3.6305803    0.3494501
C    -2.1406935   -3.1194251   -0.9416889
C    -1.4174508   -4.0908301   -1.6787486
C    -1.1974243   -5.1890993   -0.8290726
C    -1.7702848   -4.8970413    0.4321174
H    -1.7386290   -5.5238446    1.3070111
H    -0.6609161   -6.0862927   -1.0824843
H    -1.0696279   -3.9884599   -2.6918973
H    -2.4170766   -2.1430128   -1.2961917
H    -2.8416837   -3.1152244    1.1634071
C     2.1527966   -3.0419194    0.9503300
C     1.4639456   -4.0100469    1.7235515
C     1.2628952   -5.1377207    0.9092404
C     1.8161025   -4.8689717   -0.3659110
C     2.3796334   -3.5856111   -0.3281626
H     2.8325637   -3.0833956   -1.1623091
H     1.7916716   -5.5220204   -1.2215760
H     0.7500511   -6.0394453    1.1942035
H     1.1230494   -3.8860948    2.7365764
H     2.4068679   -2.0487217    1.2735499
  77
[Cp2TiCl2]-*L3a
H     3.4680526    2.4219320    0.0926981
N     3.6046854    2.3827726   -0.9148040
C     2.3829019    2.3082545   -1.6387991
C     2.3033109    2.9282089   -2.8795640
C     1.1259874    2.8883033   -3.6110162
C     0.0083473    2.2494836   -3.0907541
C     0.0712973    1.6368437   -1.8492141
C     1.2579507    1.6449548   -1.1242270
N     1.3534942    0.8935176    0.0755871
S     1.2626571    1.6383076    1.5746147
O     2.1263548    2.8409167    1.5023799
O     1.5215685    0.5923521    2.5731143
C    -0.4197135    2.2201419    1.8000715
C    -1.2610479    1.5132578    2.6435503
C    -2.5590092    1.9646438    2.8076103
C    -3.0171503    3.0850518    2.1241460
C    -2.1603675    3.7537208    1.2647492
C    -0.8448586    3.3348920    1.1011198
H    -0.1744063    3.8662168    0.4440453
C    -2.6215383    4.9699276    0.5156626
F    -2.0542224    6.1071251    1.0085448
F    -3.9614403    5.1484093    0.5758289
F    -2.2883199    4.9153162   -0.7978579
H    -4.0354721    3.4145362    2.2516612
C    -3.4936200    1.2676980    3.7519843
F    -3.6946323    2.0064999    4.8837131
F    -3.0306598    0.0634052    4.1560021
F    -4.7183586    1.0628788    3.2110402
H    -0.8995951    0.6329706    3.1503373
H     0.7736056    0.0303418    0.0643885
H    -0.7955805    1.1459649   -1.4262265
H    -0.9185862    2.2334100   -3.6476943
H     1.0786405    3.3733965   -4.5765396
H     3.1780126    3.4354594   -3.2589273
S     4.8324148    1.2707820   -1.2797046
O     5.0787787    1.3468397   -2.7284875
O     5.9009033    1.5528792   -0.3053625
C     4.1635464   -0.3614460   -0.9266080
C     4.1178192   -0.7901715    0.3923158
C     3.5575085   -2.0254881    0.6632823
C     3.0387646   -2.8136345   -0.3605480
C     3.1008191   -2.3596985   -1.6663610
C     3.6639493   -1.1227746   -1.9648657
H     3.7091245   -0.7597074   -2.9796474
C     2.6074608   -3.2145368   -2.7969854
F     3.6542881   -3.7615781   -3.4883164
F     1.8876852   -2.5082624   -3.7000441
F     1.8398224   -4.2455028   -2.3873458
H     2.5769051   -3.7601941   -0.1319649
C     3.4970275   -2.5534405    2.0681460
F     4.1920739   -3.7262328    2.1803794
F     4.0317632   -1.7037874    2.9727124
F     2.2343046   -2.8220077    2.4632591
H     4.4984459   -0.1651766    1.1841144
Cl   -0.2212261   -1.7749504   -0.2389331
Ti   -2.6229695   -1.9478896   -1.0224365
Cl   -2.9256711    0.4215734   -0.2924766
C    -3.0990191   -2.4564615    1.2190463
C    -2.5417345   -3.6338321    0.6722055
C    -3.4230181   -4.1144019   -0.3058045
C    -4.5404652   -3.2449440   -0.3562112
C    -4.3454667   -2.2296040    0.5919290
H    -4.9895187   -1.3851623    0.7595090
H    -5.3739936   -3.3239988   -1.0338560
H    -3.2582897   -4.9733171   -0.9340336
H    -1.5732400   -4.0375115    0.9064563
H    -2.6235542   -1.8072046    1.9312699
C    -2.6890306   -0.7476900   -3.1468639
C    -1.4866004   -1.4648648   -3.0968678
C    -1.7943766   -2.8446506   -3.0333259
C    -3.1994674   -2.9649976   -3.0600881
C    -3.7569405   -1.6652893   -3.1001042
H    -4.8060028   -1.4207319   -3.0874456
H    -3.7549084   -3.8853472   -3.0376698
H    -1.0826971   -3.6486527   -2.9587973
H    -0.5024530   -1.0394469   -3.0329703
H    -2.7853802    0.3220324   -3.1209259
  62
[Cp2TiCl]*L1a
S    -0.9677908    4.2553882    1.0781022
C     0.0514407    2.9911901    0.6390848
N    -0.3718861    1.7219163    0.3959220
C    -1.7199819    1.3315815    0.3860022
C    -2.6147816    1.9289773   -0.4969583
C    -3.9411117    1.5324805   -0.4904931
C    -4.3905765    0.5411693    0.3758476
C    -3.4841627   -0.0535649    1.2388829
C    -2.1469106    0.3295991    1.2475996
H    -1.4429780   -0.1251318    1.9267948
C    -3.9721680   -1.1385513    2.1515476
F    -5.1588650   -0.8282480    2.7292378
F    -3.1050668   -1.4080784    3.1545022
F    -4.1703241   -2.3105285    1.4804640
H    -5.4282808    0.2475813    0.3788368
C    -4.9416205    2.1885802   -1.3963614
F    -4.3746837    3.0341354   -2.2865905
F    -5.6524520    1.2790447   -2.1148499
F    -5.8523742    2.9149815   -0.6913481
H    -2.2651927    2.6946725   -1.1686769
H     0.3021896    0.9689200    0.5322676
N     1.3939819    3.1868187    0.5664179
C     2.3648958    2.3961189   -0.0659805
C     3.6194369    2.2893942    0.5280125
C     4.6150173    1.5589298   -0.1030883
C     4.3827579    0.9291187   -1.3170286
C     3.1302119    1.0583349   -1.9041460
C     2.1221334    1.7873876   -1.2963916
H     1.1590649    1.8936382   -1.7676986
C     2.9155989    0.4307414   -3.2502008
F     3.6661906    1.0362201   -4.2116450
F     3.2716153   -0.8809665   -3.2617538
F     1.6303511    0.4921676   -3.6654363
H     5.1602822    0.3603198   -1.8013430
C     5.9436179    1.3733541    0.5700441
F     6.9700849    1.3289179   -0.3149754
F     5.9881942    0.2056771    1.2707837
F     6.2267651    2.3627424    1.4507118
H     3.7964069    2.7710856    1.4769646
H     1.7217463    4.0272363    1.0177514
Cl    1.4866000   -0.9115810    0.9664711
Ti    0.1759389   -2.8377277    0.4780503
C    -0.1923473   -1.7355439   -1.5429839
C     0.6108949   -2.8619113   -1.8290824
C    -0.1488501   -4.0129419   -1.5491551
C    -1.4203279   -3.5998658   -1.0915883
C    -1.4484878   -2.1919320   -1.0815812
H    -2.2819596   -1.5785771   -0.7877234
H    -2.2169311   -4.2457179   -0.7658882
H     0.1934111   -5.0308317   -1.6275115
H     1.6342644   -2.8438086   -2.1629928
H     0.1123721   -0.7092628   -1.6309069
C    -0.3695845   -4.9166895    1.3765115
C     1.0277356   -4.7435628    1.5150691
C     1.2347381   -3.6802803    2.4205470
C    -0.0221018   -3.1832304    2.8158716
C    -1.0186792   -3.9396914    2.1649587
H    -2.0817035   -3.7994668    2.2497923
H    -0.1880572   -2.3303034    3.4526606
H     2.1885580   -3.2693157    2.7024108
H     1.7920464   -5.3245045    1.0264709
H    -0.8554255   -5.6463466    0.7544173
  66
[Cp2TiCl]*L2a
H     0.8876919    1.5016965   -0.0410278
N     0.1868336    1.3556250    0.6696689
C     0.6507703    1.1513013    1.9138197
C     1.9680632    1.0698256    2.4072347
N     3.2217805    1.1220086    1.9555754
C     3.6889644    1.0640172    0.6395929
C     4.8806484    1.7298106    0.3372482
C     5.3763980    1.6834967   -0.9511204
C     4.7075372    0.9939782   -1.9610743
C     3.5453536    0.3173408   -1.6390902
C     3.0372232    0.3272067   -0.3425047
H     2.1943324   -0.2971087   -0.0794218
C     2.8014902   -0.4597445   -2.6866217
F     2.5796693   -1.7415601   -2.3022967
F     1.5742520    0.0866207   -2.9268913
F     3.4449311   -0.5053536   -3.8705838
H     5.1020339    0.9769307   -2.9640598
C     6.6591618    2.3814829   -1.3050359
F     6.4770262    3.2924564   -2.2972310
F     7.2080532    3.0416573   -0.2614307
F     7.5967780    1.5054142   -1.7541220
H     5.3930038    2.2743653    1.1146414
H     3.9271783    1.2423923    2.6709204
C     1.5100143    0.9395163    3.7967392
O     2.0584536    0.8362743    4.8780015
C     0.0850333    0.9981805    3.2814292
O    -1.0203070    0.9362325    3.7910129
C    -1.1232237    1.3783736    0.1922289
C    -2.2390414    1.2008237    1.0074020
C    -3.5048942    1.2678791    0.4465286
C    -3.6927471    1.4957634   -0.9097046
C    -2.5698089    1.6543783   -1.7113521
C    -1.2951814    1.5907321   -1.1768512
H    -0.4316247    1.6997227   -1.8135867
C    -2.7666124    1.8509647   -3.1874583
F    -3.2314255    0.7191851   -3.7829602
F    -1.6261842    2.1897333   -3.8304714
F    -3.6740943    2.8244850   -3.4517148
H    -4.6845242    1.5458877   -1.3300311
C    -4.7246485    1.0914945    1.3064194
F    -5.5038818    2.2049988    1.3074472
F    -5.5103279    0.0747552    0.8573731
F    -4.4287074    0.8167298    2.5945483
H    -2.1177537    1.0420380    2.0673172
Cl    0.8967351   -2.1179571    1.2983276
Ti   -1.3003727   -2.8836987    0.8751105
C    -1.2911969   -3.2030616    3.1924259
C    -1.7242744   -4.4056859    2.5847587
C    -2.9633606   -4.1431187    1.9631477
C    -3.2809345   -2.7813132    2.1639829
C    -2.2500521   -2.2024210    2.9276009
H    -2.1786493   -1.1715687    3.2287544
H    -4.1421425   -2.2716719    1.7673017
H    -3.5442687   -4.8483773    1.3957724
H    -1.2060451   -5.3502296    2.5958894
H    -0.3663425   -3.0612168    3.7215651
C    -1.6758597   -4.2233416   -1.0151983
C    -0.5398359   -3.4411837   -1.3052396
C    -0.9315167   -2.0894372   -1.3199126
C    -2.3136613   -2.0224174   -1.0419590
C    -2.7772366   -3.3457336   -0.8741254
H    -3.7887842   -3.6292120   -0.6466463
H    -2.9123973   -1.1306876   -0.9887388
H    -0.2753047   -1.2502186   -1.4590225
H     0.4675581   -3.8042061   -1.4180623
H    -1.7004502   -5.2952486   -0.9087678
  76
[Cp2TiCl]*L3a
Cl   -0.5302242    2.9059315   -1.6084798
Ti   -1.8433680    3.1180593    0.5031102
O    -1.2245098    0.9950912    0.9479162
S    -0.8881829   -0.3600485    0.4336677
O    -0.0618372   -1.2336049    1.2773126
N    -0.2726912   -0.1696895   -1.1075671
C     0.6673743   -1.0896627   -1.6139717
C     0.3184387   -2.4306145   -1.7535641
C     1.2053030   -3.3407633   -2.3015729
C     2.4523799   -2.9168427   -2.7422284
C     2.8118184   -1.5867731   -2.6047528
C     1.9380135   -0.6659677   -2.0293725
N     2.3198627    0.6993021   -1.9184983
S     2.9105209    1.2478182   -0.4108487
O     1.8256601    1.1541802    0.5722768
O     3.5833556    2.5247307   -0.6916772
C     4.1332307    0.0217462    0.0820797
C     3.6855211   -1.1183712    0.7281792
C     4.6117260   -2.0930614    1.0723117
C     5.9611578   -1.9230402    0.7898112
C     6.3786167   -0.7650134    0.1459467
C     5.4670293    0.2165727   -0.2249023
H     5.7883260    1.1168006   -0.7255993
C     7.8330539   -0.5295771   -0.1535494
F     8.3016130    0.5720222    0.4891250
F     8.0439527   -0.3209679   -1.4797529
F     8.6196980   -1.5641146    0.2126892
H     6.6750573   -2.6797462    1.0706027
C     4.1127310   -3.3286496    1.7687980
F     3.5138933   -3.0251854    2.9501967
F     3.1843110   -3.9787597    1.0217978
F     5.0954979   -4.2141136    2.0396198
H     2.6370603   -1.2314476    0.9637639
H     3.0123917    0.9624371   -2.6106690
H     3.7867795   -1.2431461   -2.9201665
H     3.1452747   -3.6195301   -3.1834560
H     0.9118831   -4.3761861   -2.4013764
H    -0.6663301   -2.7513183   -1.4494907
H    -0.1202922    0.8346925   -1.2983040
C    -2.4598743   -1.2045703    0.1917972
C    -3.0861663   -1.6907473    1.3279729
C    -4.3258538   -2.2987756    1.1879080
C    -4.9203171   -2.4322318   -0.0612364
C    -4.2613902   -1.9393760   -1.1793401
C    -3.0251720   -1.3149100   -1.0633833
H    -2.5127994   -0.9275755   -1.9290228
C    -4.8467344   -2.1162646   -2.5535839
F    -4.1993628   -3.0968869   -3.2409478
F    -4.7417601   -0.9889471   -3.2984339
F    -6.1537968   -2.4546575   -2.5253792
H    -5.8807019   -2.9107628   -0.1604464
C    -5.0077081   -2.8073933    2.4291150
F    -4.2413808   -3.7178044    3.0832367
F    -5.2495399   -1.8012018    3.3102240
F    -6.1927756   -3.3998753    2.1717660
H    -2.6206552   -1.5985256    2.2965080
C    -3.5661175    2.1912304   -0.7680018
C    -3.5666726    3.5781700   -1.0463361
C    -3.9164714    4.2521228    0.1321407
C    -4.1459664    3.2863350    1.1430370
C    -3.9445047    2.0166441    0.5832233
H    -4.0103243    1.0788263    1.1061647
H    -4.3937154    3.4921584    2.1703860
H    -3.9686928    5.3203200    0.2536841
H    -3.2877497    4.0339260   -1.9796147
H    -3.2917609    1.4174066   -1.4614390
C     0.2288168    4.1602593    1.1207521
C    -0.0989725    3.2890156    2.1679970
C    -1.3242567    3.7056453    2.7286405
C    -1.7336708    4.8694866    2.0364899
C    -0.7873927    5.1390118    1.0216279
H    -0.8335741    5.9384572    0.3010992
H    -2.6209278    5.4408666    2.2392087
H    -1.8525242    3.2260069    3.5360583
H     0.4476293    2.4011063    2.4286084
H     1.0687407    4.0503215    0.4601144
  75
[Cp2TiCl(THF)]*L1a
S     0.4686580   -3.2690116   -0.7444134
C     0.3317961   -2.0178369    0.3553673
N    -0.8510845   -1.5536845    0.8649127
C    -2.1560183   -1.8959400    0.5084663
C    -2.5774876   -3.2083482    0.3044431
C    -3.9082846   -3.4520041   -0.0013024
C    -4.8359573   -2.4213858   -0.1011763
C    -4.4056343   -1.1226603    0.1253695
C    -3.0792843   -0.8561398    0.4298738
H    -2.7454675    0.1581786    0.5979488
C    -5.3791957    0.0176771    0.0917446
F    -4.8524271    1.1208935   -0.5047154
F    -5.7432403    0.4040010    1.3469281
F    -6.5181061   -0.2802983   -0.5695738
H    -5.8654682   -2.6301862   -0.3408499
C    -4.3515084   -4.8607578   -0.2760275
F    -5.6357367   -5.0813755    0.0948955
F    -4.2761418   -5.1572986   -1.6038726
F    -3.5925942   -5.7794509    0.3677301
H    -1.8759484   -4.0178831    0.3976719
H    -0.7917348   -0.6394531    1.3152120
N     1.3724272   -1.2660496    0.8267753
C     2.7302142   -1.3302847    0.5247719
C     3.4192346   -2.5245523    0.3071051
C     4.7811896   -2.4852270    0.0583048
C     5.4868603   -1.2863367    0.0277496
C     4.7954703   -0.1112849    0.2704860
C     3.4300935   -0.1268010    0.5188317
H     2.8964523    0.7949852    0.7046608
C     5.5022526    1.2117746    0.2760524
F     5.4708097    1.7946185    1.5058418
F     6.7999006    1.1215491   -0.0829244
F     4.9170569    2.0969760   -0.5773910
H     6.5461186   -1.2780487   -0.1698534
C     5.5282292   -3.7582896   -0.2189032
F     5.7876057   -3.9057069   -1.5479890
F     6.7292932   -3.7929078    0.4114126
F     4.8491106   -4.8619955    0.1681612
H     2.8934071   -3.4611460    0.3435984
H     1.0992035   -0.3869107    1.2678203
Cl   -0.1340371    1.4789120    1.6595895
Ti   -0.0048232    3.1182346   -0.2887164
O    -2.0826874    3.6031995    0.3121712
C    -2.9217167    4.4443468   -0.5328163
C    -4.1124140    4.8280352    0.3207759
H    -4.5072090    5.8022469    0.0444507
C    -3.5413879    4.7880873    1.7317315
H    -4.3025132    4.6661639    2.4980992
C    -2.6132181    3.5994784    1.6700801
H    -1.7790223    3.6461588    2.3567671
H    -3.1412410    2.6590304    1.8211283
H    -2.9807066    5.6973191    1.9451550
H    -4.9100047    4.0947219    0.2138308
H    -3.1895018    3.8751009   -1.4151148
H    -2.3340413    5.3101766   -0.8307393
C     0.2240866    5.3789156    0.4993458
C     0.7790819    4.5063624    1.4553322
C     1.9002604    3.8698129    0.8680786
C     2.0207802    4.3440123   -0.4476310
C     0.9715183    5.2668073   -0.6836434
H     0.7696979    5.7731740   -1.6125179
H     2.7644538    4.0362443   -1.1602116
H     2.5321294    3.1408874    1.3437633
H     0.4081052    4.3347015    2.4498187
H    -0.6583190    5.9804037    0.6317897
C    -0.7420918    3.0029252   -2.5139982
C    -1.3030501    1.8653512   -1.8879166
C    -0.2561304    1.0202544   -1.4979041
C     0.9644020    1.6203101   -1.8632375
C     0.6593853    2.8354309   -2.5179523
H     1.3728203    3.5188961   -2.9395077
H     1.9483181    1.2188692   -1.6906389
H    -0.3669744    0.0897607   -0.9771262
H    -2.3472140    1.6991965   -1.6911217
H    -1.2806802    3.8346599   -2.9344320
  79
[Cp2TiCl(THF)]*L2a
H    -1.1716508   -0.4619317   -0.8261890
N    -1.6252775   -1.3141005   -0.4873437
C    -0.8111256   -2.2839875   -0.0505192
C     0.6008528   -2.3338644   -0.0333118
N     1.4895862   -1.4194950   -0.4429288
C     2.8821810   -1.4872630   -0.4803782
C     3.6076489   -2.5790277   -0.0140924
C     4.9923054   -2.5618460   -0.0933910
C     5.6801869   -1.4838772   -0.6303827
C     4.9422043   -0.3984104   -1.0868668
C     3.5592782   -0.3899895   -1.0172750
H     2.9994825    0.4605165   -1.3775216
C     5.6437565    0.7604380   -1.7346102
F     5.0605967    1.9492125   -1.4356256
F     5.6286620    0.6565662   -3.0923620
F     6.9410220    0.8567900   -1.3669059
H     6.7559160   -1.4845094   -0.6862907
C     5.7336776   -3.7614101    0.4280128
F     5.3804658   -4.8949965   -0.2332412
F     5.4649681   -3.9834255    1.7418117
F     7.0746887   -3.6429377    0.3162788
H     3.0959068   -3.4332314    0.4063350
H     1.1006696   -0.5302967   -0.7709631
C     0.5978696   -3.6881784    0.5661625
O     1.4177862   -4.5128473    0.9283521
C    -0.9161776   -3.6377201    0.5438229
O    -1.7989329   -4.4048151    0.8835180
C    -3.0193196   -1.2911607   -0.5502498
C    -3.6096872   -0.1970695   -1.1887172
C    -4.9864914   -0.1152133   -1.2837400
C    -5.8060666   -1.1075659   -0.7543291
C    -5.2050099   -2.1872679   -0.1291152
C    -3.8248468   -2.2895820   -0.0154581
H    -3.3809181   -3.1449204    0.4731619
C    -6.0352693   -3.3007837    0.4456979
F    -7.3636007   -3.0869208    0.3224448
F    -5.7683899   -4.4872667   -0.1613914
F    -5.7850021   -3.4817375    1.7693066
H    -6.8778593   -1.0359395   -0.8373752
C    -5.6318395    1.0806664   -1.9233230
F    -6.6812511    0.7347673   -2.7086003
F    -6.1177221    1.9432267   -0.9881359
F    -4.7767968    1.7881428   -2.6973214
H    -2.9835175    0.5748366   -1.6081979
Cl    0.0805845    1.3853278   -1.1108331
Ti   -0.3535202    2.7294256    1.0345501
O     1.1734095    4.1122249    0.2584696
C     2.3122940    3.7564343   -0.5776238
C     3.1585386    5.0073267   -0.6417559
H     4.2036737    4.7780944   -0.8326736
C     2.9219504    5.6314722    0.7273053
H     3.1481040    6.6942430    0.7618902
C     1.4510223    5.3623058    0.9545714
H     1.1846017    5.2354325    1.9979519
H     0.8202827    6.1340178    0.5145561
H     3.5234089    5.1272208    1.4826741
H     2.8023506    5.6695718   -1.4303330
H     1.9272505    3.4228251   -1.5342130
H     2.8400035    2.9350095   -0.0977970
C    -1.7235631    4.6057034    1.3912402
C    -2.3856629    3.4785206    1.9229301
C    -2.7129662    2.6106358    0.8554982
C    -2.2882919    3.2282827   -0.3383290
C    -1.6760564    4.4470446   -0.0134308
H    -1.1973336    5.1109161   -0.7126253
H    -2.3569751    2.8145357   -1.3272092
H    -3.1988924    1.6541710    0.9442552
H    -2.5968170    3.3090398    2.9623557
H    -1.3482537    5.4423795    1.9550566
C     1.3444099    1.2917677    1.8594711
C     0.0850879    0.7059787    2.1393066
C    -0.5744233    1.5348065    3.0619807
C     0.2657949    2.6409421    3.3431424
C     1.4561574    2.4707539    2.6177287
H     2.2841103    3.1567461    2.5883349
H     0.0263294    3.4717347    3.9857873
H    -1.5572478    1.3640273    3.4617166
H    -0.3039429   -0.2058246    1.7243261
H     2.0860806    0.9113724    1.1806977
  89
[Cp2TiCl(THF)]*L3a
H     1.2848426   -0.4534081    1.8879862
N     1.6772024   -1.3882512    1.8168531
S     3.2620028   -1.3478963    2.4008385
O     3.2841817   -0.1740050    3.2855529
O     3.6092749   -2.6834283    2.9019169
C     4.3122609   -1.0127186    0.9707927
C     5.3310729   -1.8959665    0.6737101
C     6.1430312   -1.6256194   -0.4234979
C     5.9333060   -0.4986327   -1.2005483
C     4.8916924    0.3677670   -0.8786139
C     4.0733944    0.1252768    0.2134952
H     3.2569158    0.7922816    0.4588522
C     4.6927710    1.6013606   -1.7143602
F     5.5513041    2.5923250   -1.3495590
F     3.4446827    2.1023846   -1.6014102
F     4.9101128    1.3662083   -3.0307386
H     6.5570454   -0.2968379   -2.0559737
C     7.2493354   -2.5921800   -0.7440248
F     8.1758371   -2.6342314    0.2483902
F     6.7798983   -3.8583254   -0.8882661
F     7.9036692   -2.2821721   -1.8832491
H     5.4748389   -2.7860219    1.2657925
C     1.2610673   -2.1318553    0.6992765
C     2.0169097   -3.1649048    0.1490623
C     1.5537604   -3.8633017   -0.9555724
C     0.3357434   -3.5448576   -1.5385186
C    -0.4249067   -2.5239284   -0.9924320
C     0.0106694   -1.8311975    0.1290808
N    -0.8514926   -0.8624486    0.7047153
S    -2.0061348   -1.3574522    1.8279600
O    -1.6148889   -2.6305271    2.4516220
O    -2.3237417   -0.1644752    2.6329209
C    -3.4335454   -1.6975137    0.7804368
C    -4.3130772   -0.6679540    0.4977906
C    -5.3812071   -0.9159154   -0.3529135
C    -5.5670290   -2.1751158   -0.9108084
C    -4.6702325   -3.1895169   -0.6045506
C    -3.6002402   -2.9646432    0.2528567
H    -2.9039136   -3.7530088    0.4924495
C    -4.8321283   -4.5668355   -1.1872232
F    -3.7144475   -4.9610010   -1.8501316
F    -5.8593513   -4.6497673   -2.0598150
F    -5.0567735   -5.4935139   -0.2202527
H    -6.3952331   -2.3586148   -1.5750585
C    -6.3553719    0.1954428   -0.6262688
F    -7.1796794   -0.0684784   -1.6593923
F    -7.1388392    0.4449409    0.4565267
F    -5.7163416    1.3606961   -0.9130308
H    -4.1615669    0.3050386    0.9412941
H    -0.4729740    0.0643481    0.9305069
H    -1.3771956   -2.2490446   -1.4215454
H    -0.0178354   -4.0816229   -2.4073209
H     2.1628309   -4.6586039   -1.3621143
H     2.9610173   -3.4426512    0.5862428
Cl    0.8452009    1.7837389    1.1534845
Ti   -0.4054170    3.3924326   -0.3756155
O    -2.0257478    3.2015802    1.1218282
C    -3.3213604    3.8189612    0.8675951
C    -3.8692358    4.2090902    2.2236734
H    -3.5522929    5.2177608    2.4864912
C    -3.2170714    3.1900952    3.1484199
H    -3.7349503    2.2334410    3.0999625
H    -3.1878415    3.5113491    4.1865680
C    -1.8331643    3.0638967    2.5622456
H    -1.1748929    3.8632668    2.8987483
H    -1.3580235    2.1090827    2.7340195
H    -4.9557722    4.1781812    2.2440789
H    -3.9451881    3.0761347    0.3726817
H    -3.1762405    4.6591168    0.1965829
C    -0.4417702    5.5752586    0.6765959
C    -0.4528775    5.7569645   -0.7165877
C     0.7669727    5.2465249   -1.2266761
C     1.5068555    4.7183676   -0.1536276
C     0.7520613    4.9220909    1.0280463
H     1.0303665    4.5957695    2.0141026
H     2.4615278    4.2268112   -0.2159600
H     1.0668012    5.2417919   -2.2592736
H    -1.2478793    6.1981750   -1.2945709
H    -1.2416169    5.8279873    1.3506670
C    -0.2647564    1.4222549   -1.7671062
C     0.1333760    2.5191230   -2.5451210
C    -0.9784326    3.3853105   -2.6733969
C    -2.0552791    2.8327158   -1.9560030
C    -1.6067145    1.6158437   -1.3879021
H    -2.1744966    0.9608090   -0.7528554
H    -3.0419346    3.2531632   -1.8746122
H    -0.9947051    4.3152003   -3.2132262
H     1.1158608    2.6849205   -2.9517768
H     0.3678089    0.6087919   -1.4627675
  88
([Cp2TiCl])2*L2a_monomer
H     0.4885427    0.6485654    0.1749009
N    -0.0334429    1.4929607    0.3969129
C    -1.3668232    1.3718161    0.4697083
C    -2.1926086    0.2248812    0.5930582
N    -2.0294581   -1.0743664    0.8179822
C    -0.9013077   -1.7162624    1.3377622
C    -0.7104472   -3.0597796    1.0145088
C     0.3903516   -3.7277822    1.5129633
C     1.3151740   -3.0824923    2.3317148
C     1.0980033   -1.7564843    2.6597242
C    -0.0128003   -1.0695064    2.1845945
H    -0.1853638   -0.0490449    2.4826334
C     2.0331499   -1.0263043    3.5797049
F     3.1535172   -1.7269119    3.8595985
F     1.4429363   -0.7325005    4.7679145
F     2.4333543    0.1628621    3.0506084
H     2.1789639   -3.6108596    2.6995499
C     0.6373988   -5.1647869    1.1548679
F    -0.3627112   -5.7056838    0.4243901
F     0.7859484   -5.9423642    2.2587362
F     1.7781468   -5.3108590    0.4270329
H    -1.4251512   -3.5586466    0.3783306
H    -2.8906292   -1.6409162    0.7457534
C    -3.3972007    0.9940421    0.3336719
O    -4.6026895    0.7553743    0.1410979
Ti   -5.7521099   -0.7639630   -0.7727859
Cl   -4.7823311   -2.4628809    0.7921223
C    -8.0391838   -0.5638518   -1.2331167
C    -7.8980904   -1.5418418   -0.2264873
C    -7.4409923   -0.8884484    0.9410895
C    -7.2857125    0.4744004    0.6494798
C    -7.6290366    0.6816819   -0.7015985
H    -7.5808204    1.6166440   -1.2345559
H    -6.8841150    1.2166297    1.3170082
H    -7.1949372   -1.3641821    1.8730019
H    -8.0868899   -2.5972443   -0.3306007
H    -8.3820721   -0.7387038   -2.2361425
C    -4.6790701   -2.2428865   -2.3300900
C    -3.8616920   -1.1052239   -2.1541462
C    -4.5554979    0.0189235   -2.6599863
C    -5.8034687   -0.4239089   -3.1238680
C    -5.8816416   -1.8248162   -2.9149384
H    -6.7286637   -2.4515638   -3.1360219
H    -6.5770330    0.1975783   -3.5388241
H    -4.2115273    1.0394334   -2.6493403
H    -2.8781710   -1.0988407   -1.7186526
H    -4.4445658   -3.2420091   -2.0097354
C    -2.5598920    2.2452615    0.2652924
O    -2.7765157    3.4284086    0.0915981
C     0.7359113    2.6472761    0.5081449
C     2.0888738    2.5642958    0.1795666
C     2.9017225    3.6772940    0.3151729
C     2.3945287    4.8879155    0.7689206
C     1.0450415    4.9541277    1.0914085
C     0.2129855    3.8525311    0.9732925
H    -0.8320997    3.9319017    1.2220678
C     0.4439814    6.2572460    1.5375230
F    -0.1972603    6.8842789    0.5130731
F     1.3680892    7.1258244    2.0070155
F    -0.4747605    6.0875918    2.5205537
H     3.0324446    5.7494814    0.8737044
C     4.3611639    3.5352806   -0.0032082
F     5.0119548    4.7157653   -0.0429726
F     5.0003368    2.7629781    0.9199868
F     4.5604820    2.9318165   -1.2055862
H     2.4915038    1.6288328   -0.1838348
Cl    1.5723911   -0.9879861   -1.0575625
Ti    3.7991138   -1.1773206   -1.9034205
C     5.0200880   -0.9736482   -3.8853756
C     3.9230479   -1.8305446   -4.1355638
C     2.7466733   -1.0601469   -4.0032733
C     3.1141621    0.2554054   -3.6547668
C     4.5190602    0.3111922   -3.5694443
H     5.1091525    1.1723926   -3.3063299
H     2.4330018    1.0566919   -3.4221335
H     1.7385665   -1.4286118   -4.0832763
H     3.9776430   -2.8753935   -4.3926466
H     6.0568909   -1.2512245   -3.9256181
C     4.4900680   -1.0919307    0.3555353
C     4.2075389   -2.4356658    0.0439045
C     5.1085800   -2.8596763   -0.9556305
C     5.9629655   -1.7691656   -1.2436434
C     5.5676413   -0.6690881   -0.4467641
H     6.0116682    0.3115959   -0.4511829
H     6.7743661   -1.7746762   -1.9472835
H     5.1449293   -3.8367276   -1.4082472
H     3.3939917   -3.0129051    0.4453448
H     3.9344432   -0.4756708    1.0399424
  88
[(Cp2TiCl)2]*L2a_dimer
H    -0.0075776   -1.0531218    1.1259565
N    -0.3735886   -1.9312380    0.7480071
C     0.4981749   -2.6926444    0.0702996
C     1.8763327   -2.4875276   -0.1594505
N     2.6583947   -1.4815743    0.2456803
C     4.0142597   -1.2427153    0.0291135
C     4.8632976   -2.1201173   -0.6350987
C     6.1975508   -1.7708433   -0.8087671
C     6.7043664   -0.5672142   -0.3454228
C     5.8401523    0.2992207    0.3171090
C     4.5144870   -0.0299234    0.5148818
H     3.8537340    0.6424149    1.0415245
C     6.3673746    1.6252598    0.7831749
F     6.7200804    2.4166848   -0.2669590
F     5.4641180    2.3244053    1.5093402
F     7.4762114    1.4922391    1.5532785
H     7.7387896   -0.3036220   -0.4937370
C     7.1053889   -2.7635883   -1.4790014
F     7.3834951   -3.8127495   -0.6566014
F     8.2924189   -2.2293220   -1.8432320
F     6.5472800   -3.2892334   -2.5976711
H     4.4862782   -3.0581680   -1.0172564
H     2.1909884   -0.7432836    0.7844436
C     1.9906152   -3.7383433   -0.9396197
O     2.8635787   -4.3451381   -1.5333378
C     0.5117134   -3.9695254   -0.6816942
O    -0.2833016   -4.8417135   -0.9831562
C    -1.7084036   -2.1835767    1.0707070
C    -2.4299294   -3.2519001    0.5510572
C    -3.7588041   -3.4199217    0.9175588
C    -4.3919636   -2.5407281    1.7816691
C    -3.6586530   -1.4696816    2.2832878
C    -2.3306798   -1.2893667    1.9457282
H    -1.7757952   -0.4521760    2.3370929
C    -4.3616298   -0.4568697    3.1391112
F    -3.5114749    0.3554717    3.8043855
F    -5.1654739   -1.0353210    4.0660716
F    -5.1648851    0.3496206    2.3859849
Ti   -3.7031724    1.8560998   -1.1298790
Cl   -1.8842839    1.6206321    0.4308479
C    -4.4077734    0.9223090   -3.1670416
C    -3.0417968    0.6177334   -2.9895081
C    -2.9419265   -0.2278332   -1.8591535
C    -4.2373810   -0.4259680   -1.3362678
C    -5.1442345    0.2851518   -2.1422715
H    -6.2053834    0.3660326   -1.9787651
H    -4.4867571   -0.9885593   -0.4532966
H    -2.0317973   -0.6245339   -1.4485290
H    -2.2274253    0.9614148   -3.6044800
H    -4.8149949    1.5653252   -3.9272191
C    -5.4665271    3.1418309   -0.3439377
C    -4.2913087    3.6900076    0.2175121
C    -3.4961892    4.1941479   -0.8307046
C    -4.1671128    3.9636199   -2.0471258
C    -5.3956953    3.3305959   -1.7434742
H    -6.1344235    3.0159278   -2.4577260
H    -3.8045060    4.2105518   -3.0309821
H    -2.5104693    4.6139876   -0.7290201
H    -4.0176054    3.6565202    1.2578319
H    -6.2707972    2.6682538    0.1941749
H    -5.4270380   -2.6726501    2.0514309
C    -4.4986077   -4.6089994    0.3744188
F    -5.8422320   -4.4703899    0.4533737
F    -4.1819174   -5.7460327    1.0526314
F    -4.2017115   -4.8415453   -0.9280278
H    -1.9596965   -3.9466339   -0.1294677
Cl    1.0978840    0.8060959    1.7164875
Ti    0.4613929    2.8178254    0.2712254
C     0.4979770    1.5294245   -1.6972651
C     0.0107022    2.8229281   -2.0134154
C     1.0643823    3.7344447   -1.8171419
C     2.1966927    3.0123996   -1.3676214
C     1.8461373    1.6546874   -1.3199638
H     2.4889585    0.8536762   -1.0094504
H     3.1499691    3.4316626   -1.0933391
H     1.0126374    4.7999903   -1.9491458
H    -0.9898864    3.0606450   -2.3330483
H    -0.0711888    0.6190517   -1.7014014
C     0.1597470    3.6856581    2.4336869
C    -0.7539732    4.3832951    1.6208819
C    -0.0257070    5.1167280    0.6704458
C     1.3525172    4.8981933    0.9163955
C     1.4700871    4.0101155    2.0005560
H     2.3861210    3.6175474    2.4073432
H     2.1669850    5.3082536    0.3464008
H    -0.4385352    5.7177057   -0.1212691
H    -1.8237285    4.3058388    1.6814859
H    -0.0960031    2.9947418    3.2168718
  101
[Cp2TiCl(THF)][Cp2TiCl]*L2a
H     0.6425906    0.9848294   -0.2216549
N     0.0789958    1.7949566    0.0713549
C    -1.2469791    1.6808536   -0.0282949
C    -2.1100201    0.5653777   -0.1356102
N    -2.0015488   -0.7661184   -0.0730058
C    -1.1244677   -1.5145105    0.7051831
C    -0.4231387   -0.9490103    1.7675029
C     0.3837445   -1.7524345    2.5572984
C     0.4980845   -3.1151856    2.3220185
C    -0.2207712   -3.6663387    1.2674313
C    -1.0261361   -2.8834090    0.4575817
H    -1.5797168   -3.3198863   -0.3593063
C    -0.1982994   -5.1532796    1.0664476
F     0.9799519   -5.7125567    1.4391111
F    -1.1656020   -5.7680133    1.8033758
F    -0.4116418   -5.5131257   -0.2232112
H     1.1258020   -3.7323882    2.9426604
C     1.0403013   -1.1632895    3.7721330
F     2.2177601   -1.7595266    4.0717575
F     1.2879008    0.1628165    3.6447918
F     0.2473663   -1.3017494    4.8735731
H    -0.5283746    0.0986388    1.9890585
H    -2.7569274   -1.2723252   -0.5560400
C    -3.2578199    1.4067834   -0.4465323
O    -4.4533533    1.2501955   -0.7400412
Ti   -5.9721022   -0.1932428   -0.6383100
Cl   -4.3953569   -1.7529010   -1.8130479
C    -5.4830928   -1.8211293    1.0968035
C    -4.9891090   -0.5747135    1.5149332
C    -6.0828816    0.3143253    1.6512567
C    -7.2504212   -0.4007343    1.3220421
C    -6.8778623   -1.7168639    0.9532543
H    -7.5416728   -2.4957678    0.6175643
H    -8.2511642   -0.0089649    1.3269274
H    -6.0288885    1.3510779    1.9391509
H    -3.9538821   -0.3318559    1.6728035
H    -4.8917001   -2.6857435    0.8543694
C    -6.4844813    0.4460853   -2.8501391
C    -7.3214516   -0.6445922   -2.5089223
C    -8.1904492   -0.2151763   -1.4927949
C    -7.8937982    1.1401238   -1.2018217
C    -6.8596905    1.5483261   -2.0558067
H    -6.3699037    2.5063230   -2.0368485
H    -8.3632441    1.7439693   -0.4438185
H    -8.9313123   -0.8185688   -0.9980097
H    -7.2678511   -1.6365818   -2.9223860
H    -5.6749798    0.4221236   -3.5582663
C    -2.3758679    2.6194358   -0.3164246
O    -2.5149493    3.8203100   -0.4271522
C     0.7712014    2.9947796    0.2558150
C     0.2148441    4.0383359    0.9923973
C     0.9243334    5.2164870    1.1433549
C     2.1881596    5.3752966    0.5879619
C     2.7359728    4.3199088   -0.1293134
C     2.0449534    3.1287522   -0.2945603
H     2.4628639    2.3130942   -0.8659345
C     4.1101308    4.4906970   -0.7080896
F     5.0758588    4.3881028    0.2488244
F     4.2743391    5.7033709   -1.2892366
F     4.4014098    3.5607152   -1.6489353
H     2.7293337    6.2998180    0.7089319
C     0.3239733    6.3706233    1.8949049
F    -0.0071918    7.3917793    1.0586301
F     1.1881809    6.8869096    2.8068512
F    -0.8016245    6.0370745    2.5652577
H    -0.7615087    3.9248577    1.4280444
Cl    1.6750690   -0.5407493   -1.2988630
Ti    4.1357645   -1.0513153   -1.1880620
C     3.6877727   -0.2264672    1.0431983
C     4.7499087    0.5193736    0.5044221
C     5.8325385   -0.3654682    0.2929640
C     5.4260224   -1.6601773    0.6709613
C     4.0917202   -1.5670857    1.1363365
H     3.4685300   -2.3853398    1.4506088
H     6.0304253   -2.5488333    0.6240945
H     6.7983282   -0.0993619   -0.0965615
H     4.7452152    1.5734669    0.2907704
H     2.7098679    0.1489518    1.2782996
C     4.3020439    0.3460199   -3.0649447
C     5.6038392    0.1949254   -2.5571586
C     5.9838477   -1.1622135   -2.7030870
C     4.9249695   -1.8366356   -3.3326347
C     3.8802769   -0.9183725   -3.5434205
H     2.9159899   -1.1363045   -3.9661457
H     4.8943612   -2.8894405   -3.5541461
H     6.9107097   -1.6014091   -2.3737617
H     6.1995333    0.9732827   -2.1148973
H     3.7212254    1.2512328   -3.0800873
O     3.4218093   -3.1522738   -1.2307436
C     2.2819780   -3.6324689   -1.9997880
C     2.6647232   -5.0211787   -2.4559688
H     1.7913018   -5.6469958   -2.6216327
C     3.5481621   -5.5125832   -1.3180377
H     4.2194992   -6.3156596   -1.6118071
C     4.3076560   -4.2634729   -0.9239530
H     4.5460933   -4.2214009    0.1326289
H     5.2230524   -4.1385932   -1.5014051
H     2.9394055   -5.8650833   -0.4873497
H     3.2304435   -4.9737532   -3.3860901
H     2.1020106   -2.9351067   -2.8073557
H     1.4152598   -3.6288481   -1.3424667
  114
[Cp2TiCl(THF)]2*L2a
H     0.2975011   -1.0398960   -1.3198122
N     0.6867789   -1.9700708   -1.1767574
C    -0.0373608   -2.7917059   -0.4092682
C    -1.3238463   -2.6068501    0.1441064
N    -2.1735758   -1.5842314   -0.0034368
C    -3.4457276   -1.3972181    0.5308646
C    -3.9890213   -2.2101282    1.5244697
C    -5.2590621   -1.9378274    2.0068613
C    -6.0091294   -0.8683533    1.5322748
C    -5.4538743   -0.0676163    0.5453722
C    -4.1892502   -0.3239668    0.0399664
H    -3.7717048    0.2971278   -0.7405498
C    -6.2048601    1.1110775   -0.0001742
F    -7.4554199    1.2206401    0.4943440
F    -6.3162411    1.0556154   -1.3542315
F    -5.5680099    2.2838250    0.2799721
H    -6.9929503   -0.6700378    1.9225959
C    -5.8611288   -2.8669651    3.0233457
F    -6.4940904   -3.9135972    2.4231086
F    -4.9310260   -3.4006347    3.8499350
F    -6.7818030   -2.2569307    3.8072302
H    -3.4289869   -3.0531212    1.9009915
H    -1.8779510   -0.8393601   -0.6422790
C    -1.2794928   -3.9202361    0.8234991
O    -1.9970892   -4.5731784    1.5613375
C     0.0969591   -4.1257142    0.2209611
O     0.9206776   -5.0224762    0.2561741
C     1.9928386   -2.1185827   -1.6392598
C     2.6611576   -3.3365173   -1.6493566
C     3.9655961   -3.3958214   -2.1230174
C     4.6171586   -2.2713475   -2.5995892
C     3.9344209   -1.0579793   -2.5839210
C     2.6389774   -0.9716168   -2.1109381
H     2.1257051   -0.0238751   -2.0788920
C     4.6646228    0.1619417   -3.0626957
F     3.9081631    1.2813270   -3.0239449
F     5.7707846    0.4097246   -2.3085622
F     5.0994008    0.0234455   -4.3423719
H     5.6290820   -2.3250206   -2.9661824
C     4.6516251   -4.7326274   -2.1245327
F     4.5933456   -5.3310968   -0.9079707
F     5.9585532   -4.6536540   -2.4619019
F     4.0703407   -5.5923801   -3.0049605
H     2.1854161   -4.2220978   -1.2563047
Cl   -1.2593648    0.5078156   -2.1944989
Ti   -1.3373990    3.0155561   -2.6508823
C     0.5171230    3.9092731   -3.8057701
C     0.8962061    2.6770700   -3.2481914
C     0.8710068    2.8188423   -1.8383232
C     0.4839699    4.1374899   -1.5399033
C     0.2376019    4.8102887   -2.7476552
H    -0.1161392    5.8225156   -2.8523181
H     0.3356502    4.5382997   -0.5527430
H     1.0748017    2.0487703   -1.1142712
H     1.1392798    1.7839302   -3.7964001
H     0.4336034    4.1208542   -4.8565550
O    -2.0954181    3.2136368   -0.5838153
C    -2.6110152    4.4938661   -0.1193532
C    -2.6670422    4.3911156    1.3905112
H    -2.5332415    5.3608763    1.8636290
C    -1.5475646    3.4070900    1.7024071
C    -1.6527987    2.4248468    0.5610050
H    -0.7232970    1.9359236    0.3059273
H    -2.4082109    1.6647527    0.7537259
H    -1.6683302    2.9160921    2.6642292
H    -0.5792696    3.9059204    1.6883007
H    -3.6257416    3.9851747    1.7093912
H    -3.5796680    4.6542012   -0.5792051
H    -1.9259177    5.2720142   -0.4509909
C    -2.2866174    4.1435125   -4.4723396
C    -3.1165066    4.3766920   -3.3557287
C    -3.7113382    3.1413275   -3.0068779
C    -3.2416552    2.1600705   -3.8921008
C    -2.3416512    2.7659388   -4.7902253
H    -1.7898145    2.2681225   -5.5701086
H    -3.4730463    1.1113233   -3.8467838
H    -4.3641449    2.9661613   -2.1703045
H    -3.2813102    5.3273679   -2.8786978
H    -1.7094039    4.8896020   -4.9867523
Cl    1.2080037    0.3165795    1.0461533
Ti    3.3600847    0.4435738    2.2658816
O     2.0824207    0.7698627    4.0507336
C     2.6652897    0.7974845    5.3822676
C     1.7790293    1.7146041    6.1983126
H     1.7749548    1.4422352    7.2505388
C     0.4234294    1.5479221    5.5244329
H    -0.2527990    2.3777207    5.7148528
C     0.8000658    1.4534347    4.0644658
H     0.1197661    0.8789648    3.4482861
H     0.9321980    2.4383301    3.6174948
H    -0.0594826    0.6292209    5.8557349
H     2.1194465    2.7464104    6.1162935
H     3.6913830    1.1422040    5.2999872
H     2.6637284   -0.2217568    5.7662494
C     4.5004886   -1.1906717    3.5215432
C     5.1921016   -1.0248756    2.3034651
C     4.3530338   -1.4635231    1.2526921
C     3.1610085   -1.9368364    1.8318148
C     3.2421955   -1.7645461    3.2202646
H     2.4529152   -1.9764208    3.9209372
H     2.3024454   -2.2965765    1.2985458
H     4.5836099   -1.4386029    0.2022354
H     6.1844477   -0.6265495    2.1960693
H     4.8787791   -0.9492309    4.5000931
C     3.8865739    2.1069934    0.6872065
C     5.1011170    1.6995822    1.2635000
C     5.0886200    2.0669781    2.6317391
C     3.8750694    2.7262600    2.8859114
C     3.1224007    2.7390840    1.6970460
H     2.1247532    3.1216335    1.5790947
H     3.5492261    3.1008524    3.8410405
H     5.8604772    1.8562214    3.3530964
H     5.8920251    1.1786476    0.7546851
H     3.5785307    1.9495479   -0.3303602
  62
L1c
S    -0.9161994    2.6185770    3.0801922 
C    -1.5758032    1.6478562    1.8511181 
N    -2.1385931    2.1161509    0.7237740 
H    -2.2765108    1.4562587   -0.0364144 
C    -2.2058346    3.5172403    0.3300091 
C    -3.6193035    3.8780918   -0.1360722 
C    -3.6935996    5.3463125   -0.5591349 
C    -2.6718396    5.6526046   -1.6554028 
C    -1.2572100    5.2790711   -1.2083727 
C    -1.1855144    3.8072243   -0.7925186 
N     0.1668905    3.4709307   -0.3769273 
C     0.7966913    2.3086429   -0.6357026 
S     0.1534219    1.0850104   -1.6219229 
N     2.0171094    2.2062649   -0.0054911 
C     2.9622483    1.1835169   -0.1617210 
C     3.6476545    0.7391733    0.9686416 
C     4.6193311   -0.2521871    0.8378113 
C     4.9112430   -0.8297283   -0.3907099 
C     4.2304859   -0.3520715   -1.5103845 
C     3.2779040    0.6535494   -1.4190269 
H     2.7937168    1.0378335   -2.3077691 
C     4.5034642   -0.9801659   -2.8466695 
F     5.7858646   -1.3944736   -2.9691888 
F     3.7225007   -2.0782695   -3.0465478 
F     4.2564713   -0.1389126   -3.8765013 
H     5.6539385   -1.6155335   -0.4834731 
C     5.3219067   -0.7173562    2.0788340 
F     6.3544008   -1.5455785    1.8148950 
F     4.4815372   -1.3882254    2.9126822 
F     5.8171378    0.3227248    2.7978781 
H     3.4161818    1.1602439    1.9452467 
H     2.1800249    2.8273553    0.7818232 
H     0.6150048    4.1296828    0.2533580 
H    -1.4255636    3.1716396   -1.6547412 
H    -0.5344965    5.4576404   -2.0137032 
H    -0.9605776    5.9094922   -0.3570607 
H    -2.7057510    6.7144969   -1.9255874 
H    -2.9278970    5.0847599   -2.5613419 
H    -4.7070858    5.5845288   -0.9020859 
H    -3.4933712    5.9846301    0.3134794 
H    -4.3267682    3.6668728    0.6745512 
H    -3.8929271    3.2327634   -0.9841132 
H    -1.9405387    4.1104899    1.2136683 
N    -1.5380804    0.2833105    2.0040113 
C    -2.2380584   -0.7045342    1.2931232 
C    -1.6135125   -1.9467758    1.1097102 
C    -2.3033265   -2.9697394    0.4771019 
C    -3.5991897   -2.7941011   -0.0102532 
C    -4.1995563   -1.5576187    0.1846084 
C    -3.5492178   -0.5186446    0.8474383 
H    -4.0732332    0.4134059    1.0371666 
C    -5.6168849   -1.3333868   -0.2622738 
F    -6.4895880   -1.4290374    0.7767753 
F    -5.7913176   -0.0997001   -0.7960219 
F    -6.0155512   -2.2284368   -1.1908017 
H    -4.1183679   -3.6012046   -0.5201399 
C    -1.6740052   -4.3240263    0.3143125 
F    -2.2982050   -5.2524628    1.0903017 
F    -0.3685764   -4.3434760    0.6548445 
F    -1.7613081   -4.7709315   -0.9632685 
H    -0.5969552   -2.0909993    1.4652532 
H    -0.9059405   -0.0402969    2.7278030 
  78
L1d
C    -2.1774822    1.2427999    1.3876143 
C    -3.5449581    1.3477094    1.0322689 
C    -4.5011893    0.5964655    1.6746932 
C    -4.1445879   -0.2873498    2.7146775 
C    -2.8277819   -0.4102750    3.0875049 
C    -1.8187079    0.3346864    2.4323622 
C    -0.4551674    0.1908962    2.7859200 
C     0.5167965    0.9015577    2.1362557 
C     0.1699721    1.7876884    1.0841173 
C    -1.1533109    1.9713919    0.7068222 
C    -1.4837617    2.9342805   -0.3789402 
C    -1.1011902    2.6950853   -1.6940429 
C    -1.3421094    3.6376661   -2.7194839 
C    -1.9938328    4.8103803   -2.4394184 
C    -2.4227536    5.0986790   -1.1220538 
C    -3.0921498    6.3090598   -0.8163355 
C    -3.4662214    6.5982660    0.4736199 
C    -3.1740748    5.6894321    1.5134141 
C    -2.5344308    4.5016822    1.2489841 
C    -2.1548578    4.1591329   -0.0745968 
H    -2.3148029    3.8149064    2.0603452 
H    -3.4563616    5.9324452    2.5343068 
H    -3.9783243    7.5295375    0.6994851 
H    -3.2965197    7.0078975   -1.6242470 
H    -2.1919342    5.5320053   -3.2284840 
H    -1.0145156    3.4033815   -3.7290783 
N    -0.3946485    1.5114773   -2.0511003 
C    -0.8172176    0.2355987   -1.8690947 
S     0.2608561   -1.0613413   -2.0464078 
N    -2.1453357    0.0934868   -1.6112270 
C    -2.8020688   -1.0281658   -1.0818942 
C    -2.2102591   -1.8378741   -0.1115179 
C    -2.9404754   -2.8848245    0.4321958 
C    -4.2504836   -3.1483547    0.0409924 
C    -4.8232252   -2.3174348   -0.9160267 
C    -4.1178469   -1.2604497   -1.4819847 
H    -4.5787940   -0.6099945   -2.2212209 
C    -6.2577548   -2.5359512   -1.2964959 
F    -7.1054676   -1.9433669   -0.4101310 
F    -6.5555012   -2.0266425   -2.5131974 
F    -6.5870908   -3.8481728   -1.3213154 
H    -4.8106545   -3.9700048    0.4796337 
C    -2.3023548   -3.7722215    1.4611930 
F    -3.1735239   -4.1310721    2.4328323 
F    -1.2462095   -3.1903275    2.0692724 
F    -1.8442107   -4.9280235    0.9090077 
H    -1.2053426   -1.6315148    0.2323610 
H    -2.7456496    0.8788376   -1.8487336 
H     0.4853296    1.6187589   -2.5460869 
N     1.1807469    2.5763055    0.4803491 
C     2.4341097    2.1802418    0.1249205 
S     3.6309241    3.3192665   -0.2184373 
N     2.5966640    0.8242954    0.0127029 
C     3.8023756    0.1151306   -0.0624808 
C     3.8404440   -1.0314511   -0.8570671 
C     4.9996879   -1.7965673   -0.9109098 
C     6.1373048   -1.4421826   -0.1949658 
C     6.0718418   -0.3019228    0.6038884 
C     4.9233416    0.4755100    0.6908569 
H     4.8871284    1.3386286    1.3452130 
C     7.2964278    0.1243712    1.3621755 
F     8.0858254    0.9407941    0.6124262 
F     6.9942926    0.8070406    2.4898004 
F     8.0666023   -0.9258526    1.7269284 
H     7.0433713   -2.0385227   -0.2483447 
C     4.9973835   -3.0605319   -1.7210871 
F     4.1571949   -2.9903088   -2.7788288 
F     4.5946000   -4.1263855   -0.9774104 
F     6.2224302   -3.3654263   -2.2020946 
H     2.9642166   -1.3084253   -1.4345743 
H     1.7618662    0.2787825   -0.2037095 
H     0.9884964    3.5621154    0.3353866 
H     1.5555995    0.8151647    2.4402753 
H    -0.1896351   -0.4843248    3.5958985 
H    -2.5347708   -1.0959543    3.8789738 
H    -4.9117265   -0.8760233    3.2106779 
H    -5.5421089    0.6769009    1.3722948 
H    -3.8358042    2.0152732    0.2262684 
  76
L2d-Me
C     1.7358822    6.6914732    0.4828094 
C     0.8634137    7.9349528    0.6481059 
C    -0.1915578    7.9968688   -0.4567659 
H    -0.8283822    8.8807777   -0.3358477 
C    -1.0583964    6.7374574   -0.4450667 
H    -1.6185963    6.6883163    0.5000964 
H    -1.7941168    6.7601265   -1.2578195 
C    -0.2179956    5.4652089   -0.5749016 
N    -1.1008519    4.2977490   -0.4552096 
C    -0.8441122    3.1343629   -1.0349327 
C    -1.3988387    1.8368587   -0.9197508 
N    -2.4208847    1.4158947   -0.1492958 
C    -3.0591474    0.1679436   -0.1608562 
C    -4.2004685    0.0183527    0.6275118 
C    -4.8895576   -1.1881164    0.6302178 
C    -4.4811488   -2.2951558   -0.1362448 
C    -3.3294004   -2.0996089   -0.9184415 
C    -2.6210625   -0.9029484   -0.9366574 
H    -1.7287368   -0.8095004   -1.5478130 
C    -2.8152904   -3.2155666   -1.7955278 
F    -1.7913095   -2.8278589   -2.5818562 
F    -2.3665758   -4.2742450   -1.0699069 
F    -3.7793976   -3.6932875   -2.6264751 
C    -5.2522205   -3.5919615   -0.1492971 
H    -4.6063082   -4.4454829   -0.3539975 
H    -5.7493284   -3.7772604    0.8028994 
H    -6.0240681   -3.5655637   -0.9274871 
C    -6.1224814   -1.2817450    1.4924140 
F    -7.2085074   -1.6945642    0.7907231 
F    -6.4570962   -0.0975894    2.0511909 
F    -5.9646770   -2.1570347    2.5213354 
H    -4.5488182    0.8530559    1.2281781 
H    -2.8510460    2.1083973    0.4579240 
C    -0.4009382    1.2753039   -1.8604503 
O    -0.0793286    0.1757250   -2.2884386 
C     0.1425896    2.6743314   -2.0318434 
O     1.0333967    3.1890003   -2.6879613 
H    -1.7896163    4.3344494    0.2916562 
H     0.2610150    5.4260931   -1.5618689 
C     0.8892306    5.4182553    0.5078910 
N     1.7527520    4.2494537    0.3169013 
C     1.4972192    3.0756689    0.8809397 
C     2.0691380    1.7882982    0.7870429 
N     3.1280752    1.3007351    0.1234543 
C     3.4438407   -0.0753948    0.1221401 
C     2.4403170   -1.0248373   -0.0359048 
C     2.7528968   -2.3768272    0.0253549 
C     4.0678793   -2.8370678    0.2210608 
C     5.0575348   -1.8441412    0.3485178 
C     4.7612344   -0.4847894    0.2965947 
H     5.5397986    0.2613076    0.4231556 
C     6.4893013   -2.2352918    0.6129685 
F     7.0443143   -2.9266232   -0.4168684 
F     6.6050565   -3.0215911    1.7139032 
F     7.2879891   -1.1649412    0.8210262 
C     4.3889370   -4.3069757    0.3302364 
H     4.3028606   -4.6315835    1.3740322 
H     3.7054600   -4.9157580   -0.2615898 
H     5.4019053   -4.5288127   -0.0044683 
C     1.6154933   -3.3561718   -0.1279695 
F     0.4141306   -2.7458969   -0.1799606 
F     1.7229535   -4.0939480   -1.2658480 
F     1.5583792   -4.2367125    0.9041295 
H     1.4208241   -0.7085040   -0.2163707 
H     3.7928421    1.9423298   -0.2985868 
C     1.1042992    1.2246959    1.7553802 
O     0.8932196    0.1338177    2.2608597 
C     0.4974810    2.6064988    1.8655516 
O    -0.4062174    3.1232334    2.5063326 
H     2.4276649    4.2952797   -0.4417569 
H     0.4048727    5.3164474    1.4873272 
H     0.3059984    8.0930253   -1.4323388 
H     1.4918365    8.8329797    0.6445840 
H     0.3645673    7.9028115    1.6273599 
H     2.4891867    6.6308028    1.2771576 
H     2.2740557    6.7429600   -0.4751859 
  82
L2e
C     0.6751822   -4.5821577   -1.0965446 
C     1.4085562   -5.2487444    0.0468559 
C     2.6807506   -5.8028216   -0.0046652 
C     3.2235716   -6.3725908    1.1500404 
C     2.4991540   -6.3773771    2.3398890 
C     1.2216422   -5.8138524    2.3924453 
C     0.6801106   -5.2557530    1.2426937 
C    -0.6760222   -4.5945906    1.1282433 
C    -1.4124008   -5.2424875   -0.0244541 
C    -2.6878574   -5.7898589    0.0183386 
C    -3.2356392   -6.3345253   -1.1461832 
C    -2.5127467   -6.3213849   -2.3368448 
C    -1.2311814   -5.7664583   -2.3800644 
C    -0.6844993   -5.2342283   -1.2206267 
H    -0.6666282   -5.7516342   -3.3096350 
H    -2.9471293   -6.7445002   -3.2386309 
H    -4.2314173   -6.7690526   -1.1222378 
H    -3.2510490   -5.7942442    0.9491200 
H    -1.2383812   -4.6218500    2.0661863 
C    -0.3840273   -3.1244427    0.7097403 
N    -1.6259626   -2.3532719    0.6363695 
C    -1.6573873   -1.0682729    0.9655217 
C    -2.6271473   -0.0453905    0.8816563 
N    -3.8717730   -0.1006874    0.3655158 
C    -4.8424135    0.9053325    0.3225724 
C    -6.0495503    0.6053446   -0.3268002 
C    -7.0437349    1.5689147   -0.3877030 
C    -6.8842102    2.8324527    0.1832233 
C    -5.6824412    3.1001601    0.8245441 
C    -4.6581168    2.1604486    0.9031848 
H    -3.7241860    2.4078866    1.4012935 
C    -5.4380155    4.4561872    1.4268466 
F    -4.6477859    5.2206195    0.6277835 
F    -4.8096220    4.3726059    2.6235922 
F    -6.5808445    5.1488567    1.6240373 
H    -7.6754323    3.5746970    0.1270244 
C    -8.3492200    1.2717241   -1.0673416 
F    -8.3684782    0.0616345   -1.6660365 
F    -8.6374152    2.1916889   -2.0220173 
F    -9.3856861    1.2948623   -0.1884607 
H    -6.1938867   -0.3748887   -0.7728176 
H    -4.1558137   -0.9872764   -0.0414241 
C    -1.7045241    0.9480198    1.4857526 
O    -1.7160357    2.1338460    1.7753975 
C    -0.6745864   -0.1559259    1.5797652 
O     0.4804772   -0.2453364    1.9648468 
H    -2.3951138   -2.7517326    0.1042806 
H     0.2435618   -2.6577260    1.4746821 
C     0.3882700   -3.1176821   -0.6572892 
N     1.6303361   -2.3474940   -0.5801018 
C     1.6591058   -1.0638584   -0.9134746 
C     2.6274681   -0.0390156   -0.8414023 
N     3.8792080   -0.0933834   -0.3424563 
C     4.8492185    0.9140453   -0.3186705 
C     6.0823120    0.6065006    0.2766188 
C     7.0767313    1.5710606    0.3101480 
C     6.8911573    2.8444990   -0.2310879 
C     5.6627162    3.1207545   -0.8144052 
C     4.6384867    2.1789669   -0.8672725 
H     3.6849346    2.4326000   -1.3241614 
C     5.3852494    4.4814976   -1.3912297 
F     4.8038139    4.4009200   -2.6128461 
F     6.5034620    5.2252813   -1.5307801 
F     4.5341071    5.1915892   -0.6054566 
H     7.6837388    3.5862625   -0.1954091 
C     8.4138745    1.2635344    0.9195638 
F     9.4044627    1.3022756   -0.0105069 
F     8.4629415    0.0431059    1.4954376 
F     8.7500331    2.1673455    1.8738641 
H     6.2458551   -0.3796933    0.7026112 
H     4.1713320   -0.9818047    0.0549292 
C     1.6970224    0.9503394   -1.4416069 
O     1.7014428    2.1351204   -1.7361261 
C     0.6708895   -0.1569467   -1.5267560 
O    -0.4840818   -0.2527642   -1.9110954 
H     2.4033393   -2.7471003   -0.0541070 
H    -0.2413746   -2.6412925   -1.4145219 
H     0.6560894   -5.8129706    3.3215555 
H     2.9291910   -6.8214801    3.2336378 
H     4.2161670   -6.8137786    1.1186818 
H     3.2439256   -5.7953702   -0.9354351 
H     1.2374853   -4.5980392   -2.0348173 
  86
L2f
C     1.2619859   -2.6043797    0.7663303 
C     1.3673473   -3.6194404   -0.2168005 
C     2.3241063   -4.6006996   -0.1097370 
C     3.2212841   -4.6159913    0.9795683 
C     3.1526616   -3.6380379    1.9435002 
C     2.1838297   -2.6092558    1.8618337 
C     2.1063470   -1.5847385    2.8377315 
C     1.1711950   -0.5866740    2.7472804 
C     0.2730294   -0.5754632    1.6579042 
C     0.2951729   -1.5617940    0.6798249 
C    -0.6542449   -1.4574424   -0.4594747 
C    -0.4887949   -0.4278961   -1.3777107 
C    -1.3679107   -0.2565425   -2.4691539 
C    -2.4389690   -1.0982705   -2.6118722 
C    -2.6772240   -2.1433507   -1.6863698 
C    -3.7958191   -3.0008560   -1.8117980 
C    -4.0202911   -4.0001682   -0.8950565 
C    -3.1338353   -4.1793870    0.1880748 
C    -2.0342085   -3.3679802    0.3364997 
C    -1.7682152   -2.3352393   -0.5972810 
H    -1.3636246   -3.5067153    1.1797892 
H    -3.3285350   -4.9610912    0.9174471 
H    -4.8856078   -4.6497452   -0.9959094 
H    -4.4779172   -2.8475674   -2.6447663 
H    -3.1194628   -0.9742162   -3.4504073 
H    -1.1796755    0.5326725   -3.1895179 
N     0.6179159    0.4358813   -1.2202793 
C     0.6000656    1.7632806   -1.4199641 
C     1.5746851    2.7793336   -1.3169922 
N     2.8748631    2.8701033   -1.0116896 
C     3.7570436    1.7858226   -0.9097775 
C     3.6149831    0.6722989   -1.7377522 
C     4.4733102   -0.4137021   -1.5689322 
C     5.5067309   -0.3888092   -0.6443086 
C     5.6671940    0.7677843    0.1242647 
C     4.8049451    1.8475784    0.0168860 
H     4.9199875    2.7282910    0.6429673 
C     6.8015430    0.7988883    1.1092012 
F     6.9498134    2.0019417    1.7010008 
F     7.9835520    0.4997458    0.5132793 
F     6.6294999   -0.1138028    2.1008242 
H     6.1799661   -1.2336317   -0.5270464 
C     4.2834711   -1.5984107   -2.4735495 
F     4.9653747   -2.6844146   -2.0610931 
F     2.9772096   -1.9506880   -2.5662832 
F     4.6975624   -1.3273443   -3.7413429 
H     2.8702867    0.6599100   -2.5295818 
H     3.2201117    3.7910878   -0.7483775 
C     0.5835973    3.8418070   -1.5626822 
O     0.6133820    5.0566703   -1.5968627 
C    -0.4782142    2.7544926   -1.6678785 
O    -1.6847691    2.7169645   -1.8138771 
H     1.4159682    0.0406359   -0.7363812 
N    -0.7208162    0.4216217    1.5560270 
C    -0.5561792    1.7323708    1.7897159 
C    -1.4157316    2.8431245    1.6574885 
N    -2.6743749    3.0465618    1.2491032 
C    -3.5782003    2.0038761    0.9694051 
C    -3.6900829    0.9258620    1.8461845 
C    -4.5366924   -0.1332737    1.5166586 
C    -5.3038945   -0.1159444    0.3620393 
C    -5.2138017    1.0033319   -0.4696849 
C    -4.3622380    2.0602971   -0.1885830 
H    -4.2741697    2.9103391   -0.8578092 
C    -6.0575423    1.0138471   -1.7127238 
F    -7.3758315    0.8684100   -1.4196094 
F    -5.7364333   -0.0102883   -2.5447044 
F    -5.9339170    2.1538335   -2.4225389 
H    -5.9675271   -0.9391946    0.1139602 
C    -4.6417661   -1.2720728    2.4910553 
F    -3.4196966   -1.7111634    2.8819054 
F    -5.2915481   -0.8925264    3.6256029 
F    -5.3103863   -2.3287435    1.9915443 
H    -3.1410614    0.9205731    2.7856120 
H    -2.9176848    3.9889144    0.9511329 
C    -0.3434070    3.7931841    2.0052791 
O    -0.2593979    5.0022805    2.1020995 
C     0.6047404    2.6014635    2.1011198 
O     1.8003269    2.4392899    2.2582035 
H    -1.5553291    0.1439532    1.0519419 
H     1.1028575    0.1853851    3.5070219 
H     2.8004636   -1.6047159    3.6747200 
H     3.8450998   -3.6359700    2.7822904 
H     3.9704006   -5.4000253    1.0493221 
H     2.3950971   -5.3697352   -0.8742880 
H     0.6871900   -3.6105382   -1.0636449 
  60
L3c
C    -0.0040815    2.1481241   -0.5239172 
N     0.3794018    0.7251016   -0.3887782 
S    -0.4444451   -0.2292291    0.6995766 
O    -0.3582526    0.4315685    2.0095931 
O     0.0387680   -1.6015939    0.5024206 
C    -2.1831840   -0.1799994    0.2164281 
C    -3.0048756    0.8023370    0.7509120 
C    -4.3243910    0.8764242    0.3045436 
C    -4.8209728   -0.0188581   -0.6347664 
C    -3.9667219   -1.0001603   -1.1397849 
C    -2.6417024   -1.0919638   -0.7295779 
H    -1.9789047   -1.8537110   -1.1336310 
C    -4.5096795   -2.0093539   -2.1136286 
F    -5.0801615   -3.0596213   -1.4685233 
F    -5.4599147   -1.4801318   -2.9153204 
F    -3.5462891   -2.5165527   -2.9131330 
H    -5.8522952    0.0405599   -0.9708696 
C    -5.1903598    1.9712282    0.8656071 
F    -4.6778311    3.1956787    0.5791481 
F    -6.4475632    1.9454119    0.3826784 
F    -5.2770340    1.8938007    2.2159796 
H    -2.6315667    1.4978095    1.4981699 
H     0.5366829    0.2299693   -1.2679603 
C     1.2412207    3.0383262   -0.3761322 
N     1.8317024    2.8862787    0.9650530 
S     3.3998862    2.3955642    1.1608969 
O     3.7027086    2.5527234    2.5905365 
O     4.1975568    3.0817446    0.1341588 
C     3.4994414    0.6312136    0.8029567 
C     3.9929778    0.2094142   -0.4204490 
C     4.0440575   -1.1633310   -0.6730599 
C     3.6094279   -2.0884759    0.2660148 
C     3.1111574   -1.6219624    1.4826183 
C     3.0553846   -0.2665054    1.7700553 
H     2.6693098    0.0868127    2.7220995 
C     2.6659754   -2.6162883    2.5176007 
F     3.7220492   -3.0612087    3.2558061 
F     2.0973940   -3.7095722    1.9640728 
F     1.7793645   -2.0929048    3.3872400 
H     3.6516951   -3.1543614    0.0601470 
C     4.5926931   -1.6124285   -1.9974506 
F     4.6009434   -2.9536804   -2.1333291 
F     5.8672756   -1.1835835   -2.1795881 
F     3.8687748   -1.1121522   -3.0328253 
H     4.3391752    0.9286037   -1.1588299 
H     1.2152863    2.5750982    1.7156874 
C     0.8906066    4.5143195   -0.6087748 
H     1.8125509    5.1014707   -0.5282454 
C     0.2089172    4.7283424   -1.9594205 
C    -1.0517974    3.8710718   -2.0605572 
H    -1.5392572    4.0089964   -3.0326252 
C    -0.7117836    2.3942670   -1.8600737 
H    -0.0527922    2.0564696   -2.6728095 
H    -1.6186624    1.7775533   -1.9005629 
H    -1.7712141    4.1896605   -1.2925604 
H    -0.0353679    5.7881356   -2.0973890 
H     0.9027267    4.4563437   -2.7681329 
H     0.2251981    4.8458613    0.2014224 
H     1.9800509    2.7263695   -1.1276930 
H    -0.6851052    2.4079871    0.3009011 
  76
L3h
C    -1.9140731    1.4371213    1.0468763 
C    -2.1383762    2.3250064   -0.0364388 
C    -3.2883147    3.0747377   -0.1133603 
C    -4.2912001    2.9609004    0.8706218 
C    -4.1290781    2.0780864    1.9100599 
C    -2.9517301    1.2996267    2.0226639 
C    -2.7858112    0.3828001    3.0869645 
C    -1.6284104   -0.3366382    3.2098115 
C    -0.5822411   -0.1752833    2.2703630 
C    -0.7034875    0.6787778    1.1847202 
C     0.3689689    0.8475807    0.1667718 
C     0.7212366   -0.1770207   -0.7055012 
C     1.6032903    0.0495193   -1.7886479 
C     2.1345393    1.2912387   -2.0038108 
C     1.8720241    2.3504333   -1.1025805 
C     2.4729470    3.6216817   -1.2704047 
C     2.2413005    4.6306590   -0.3676094 
C     1.4029508    4.4021734    0.7445819 
C     0.7984508    3.1815917    0.9286930 
C     1.0027225    2.1228015    0.0094184 
H     0.1675757    3.0141795    1.7950652 
H     1.2396746    5.1974762    1.4671049 
H     2.7104269    5.6019645   -0.5001378 
H     3.1309791    3.7763408   -2.1223072 
H     2.8018095    1.4650473   -2.8444971 
H     1.8478462   -0.7834893   -2.4398012 
N     0.2808205   -1.5158395   -0.5076555 
S    -0.8284229   -2.2446936   -1.5507801 
O    -0.9215245   -3.6389634   -1.1033576 
O    -0.4403340   -1.9093914   -2.9236322 
C    -2.4141538   -1.4614450   -1.2249218 
C    -3.1446046   -1.8793541   -0.1151953 
C    -4.3656487   -1.2662956    0.1279971 
C    -4.8543121   -0.2619905   -0.7091407 
C    -4.0933571    0.1277220   -1.8027388 
C    -2.8617800   -0.4656421   -2.0782731 
H    -2.2732248   -0.1655175   -2.9416462 
C    -4.6183052    1.1612663   -2.7599561 
F    -5.5682050    1.9451808   -2.2102811 
F    -3.6380677    1.9717058   -3.2199156 
F    -5.1775586    0.5741948   -3.8531034 
H    -5.8155726    0.2024200   -0.5079858 
C    -5.2266789   -1.7332668    1.2683505 
F    -5.8386279   -0.7060782    1.9004914 
F    -4.5313632   -2.4217504    2.1970141 
F    -6.2158002   -2.5575934    0.8267388 
H    -2.7703251   -2.6680873    0.5322284 
H     0.1091160   -1.7858928    0.4606882 
N     0.5855764   -0.9749642    2.4661254 
S     2.0609928   -0.2502846    2.9424884 
O     1.8674200    1.1856170    3.1644680 
O     2.5990054   -1.1156839    4.0039973 
C     3.1325626   -0.4686447    1.5154235 
C     3.8899972    0.6081439    1.0798045 
C     4.7817938    0.3935952    0.0324941 
C     4.9028961   -0.8533894   -0.5704986 
C     4.1215957   -1.9074249   -0.1024465 
C     3.2342138   -1.7351833    0.9522111 
H     2.6315366   -2.5620990    1.3184854 
C     4.2218104   -3.2374319   -0.7949768 
F     5.5106359   -3.6087951   -0.9850141 
F     3.6174841   -4.2262543   -0.1051575 
F     3.6443945   -3.1983315   -2.0236464 
H     5.5922423   -0.9998152   -1.3999175 
C     5.6454551    1.5136823   -0.4767893 
F     5.4555021    1.7317975   -1.8021514 
F     6.9644428    1.2278302   -0.3214050 
F     5.4144048    2.6787709    0.1574535 
H     3.7883584    1.5831594    1.5468311 
H     0.4228936   -1.7618973    3.0978082 
H    -1.4847202   -1.0284623    4.0359620 
H    -3.5852858    0.2680044    3.8152789 
H    -4.9023448    1.9580778    2.6648586 
H    -5.1951227    3.5590762    0.7937643 
H    -3.4313402    3.7520515   -0.9508194 
H    -1.3912804    2.4164798   -0.8172547 
  47
[(ebthi)TiCl2]
Ti    0.0011528   -0.2528366   -0.0087502
Cl    1.0617572   -1.8808002    1.3382374
Cl   -1.0990405   -1.8200350   -1.3980123
C    -0.5697639    1.0919790    1.7738044
C    -1.1814956    1.7196327    0.6476279
C    -2.2202027    0.8701363    0.1988024
C    -2.2990358   -0.2456194    1.0849878
C    -1.2830594   -0.1058924    2.0470371
H    -1.0713540   -0.8015285    2.8470624
C    -3.3851903   -1.2692470    0.9956939
C    -4.5984371   -0.6754169    0.2618533
C    -4.1839745   -0.0573120   -1.0772089
H    -3.7022201   -0.8289432   -1.6875553
H    -5.0685272    0.2870866   -1.6256570
C    -3.2171034    1.1240427   -0.8918522
H    -3.7871736    2.0246871   -0.6163431
H    -2.7165116    1.3606104   -1.8393888
H    -5.0692396    0.0920497    0.8931452
H    -5.3472254   -1.4589029    0.0969251
H    -3.0294434   -2.1528942    0.4499973
H    -3.6598497   -1.6008067    2.0043785
C    -0.7622521    3.0289983    0.0530613
H    -1.1120244    3.8649547    0.6731989
H    -1.2200401    3.1494277   -0.9352065
C     0.7669907    3.0316853   -0.0657346
C     1.1931479    1.7211251   -0.6530411
C     0.5963745    1.0905149   -1.7844880
C     1.3137743   -0.1084132   -2.0456936
C     2.3185760   -0.2442817   -1.0716787
C     2.2248336    0.8715936   -0.1867765
C     3.2050548    1.1255061    0.9189307
C     4.1549996   -0.0647475    1.1287127
C     4.6015369   -0.6795490   -0.2015046
H     5.3429148   -1.4666709   -0.0214370
H     5.0916120    0.0893061   -0.8162596
C     3.4057506   -1.2655652   -0.9692555
H     3.7037836   -1.5839623   -1.9756177
H     3.0397191   -2.1569793   -0.4434665
H     5.0264491    0.2693100    1.7038632
H     3.6484730   -0.8345023    1.7215203
H     2.6911631    1.3760634    1.8557286
H     3.7903715    2.0171661    0.6458270
H     1.1118978   -0.8064049   -2.8464587
H    -0.2277298    1.4784505   -2.3725765
H     1.1138253    3.8661822   -0.6891406
H     1.2237657    3.1592392    0.9219363
H     0.2594936    1.4838783    2.3518986
  39
[(ebi)TiCl2]
Ti    0.0139892    0.2329335    0.1865548
Cl    0.6955653    2.3078236   -0.6727328
Cl   -1.3800889    1.1226354    1.8299434
C     1.3253665   -1.7131528    0.6915648
C     0.8991717   -1.0980765    1.8955742
C     1.5568914    0.1499105    2.0447031
C     2.4760751    0.2887910    0.9693253
C     3.4317360    1.2826439    0.6571062
C     4.1802024    1.1350555   -0.4832543
C     3.9989850    0.0240613   -1.3539186
C     3.0774938   -0.9575265   -1.0834935
C     2.3042665   -0.8467933    0.0997804
H     2.9587993   -1.8137910   -1.7425128
H     4.6153688   -0.0482000   -2.2461188
H     4.9284182    1.8811252   -0.7375420
H     3.5610477    2.1412108    1.3099038
H     1.4134487    0.8528519    2.8547726
H     0.1513315   -1.4964235    2.5726455
C     0.8523710   -3.0330125    0.1546278
H     1.1457123   -3.8486789    0.8269892
H     1.3324073   -3.2235280   -0.8108690
C    -0.6737559   -2.9904074   -0.0181355
C    -1.0334848   -1.7001778   -0.6918545
C    -0.2810568   -1.0743241   -1.7317266
C    -0.8918464    0.1455661   -2.0785471
C    -2.0942356    0.2663807   -1.3197665
C    -3.0954928    1.2621086   -1.2811328
C    -4.1816439    1.0627116   -0.4637172
C    -4.3070790   -0.1111474    0.3293068
C    -3.3384714   -1.0855178    0.3347853
C    -2.2031671   -0.9030043   -0.4838137
H    -3.4398011   -1.9733041    0.9533894
H    -5.1955039   -0.2334026    0.9435241
H    -4.9714472    1.8079941   -0.4236536
H    -3.0047903    2.1549571   -1.8938944
H    -0.5278241    0.8534202   -2.8098818
H     0.6293910   -1.4609893   -2.1728305
H    -1.0288980   -3.8560454   -0.5943165
H    -1.1620827   -3.0384149    0.9618897
  109
R,R-[(ebthi)TiCl2]*R,R-L1c
S     1.3311232    1.9147892    3.7833386 
C     0.2020580    1.3279300    2.6696837 
N    -0.9163674    1.9987034    2.2918738 
H    -1.3946343    1.6198938    1.4804993 
C    -1.1547166    3.4203434    2.5126903 
H    -0.5158072    3.7257561    3.3503618 
C    -2.6239332    3.6797614    2.8550191 
C    -2.8884320    5.1741966    3.0525938 
C    -2.4636790    5.9778300    1.8225825 
C    -0.9951091    5.7207063    1.4792470 
H    -0.3544245    6.0728359    2.3007458 
H    -0.7030272    6.2708386    0.5768073 
C    -0.7557386    4.2261326    1.2528058 
N     0.6284676    3.9707246    0.8888534 
C     1.0405274    3.0976627   -0.0530876 
S    -0.0248161    2.2681583   -1.0904212 
N     2.4074162    2.9914147   -0.1227016 
C     3.2114474    2.1781373   -0.9337012 
C     4.4806556    2.6811332   -1.2555881 
C     5.3563357    1.9086552   -2.0022595 
C     5.0088628    0.6368667   -2.4566386 
C     3.7531330    0.1550144   -2.1184850 
C     2.8541018    0.8969973   -1.3544371 
H     1.8883340    0.4847249   -1.0913869 
C     3.3309509   -1.2213851   -2.5429874 
F     2.1200749   -1.2066164   -3.1587762 
F     3.2083385   -2.0599008   -1.4805000 
F     4.2015911   -1.7958625   -3.3990569 
H     5.7023927    0.0459995   -3.0481032 
C     6.7247469    2.4214383   -2.3433248 
F     7.6990243    1.6820971   -1.7512225 
F     6.9179940    3.7024717   -1.9617058 
F     6.9625963    2.3644180   -3.6794550 
H     4.7647099    3.6735535   -0.9157932 
H     2.9322978    3.6837448    0.4044497 
H     1.3278089    4.3659350    1.5110638 
H    -1.3759104    3.8883817    0.4120382 
H    -2.6260348    7.0490618    1.9884883 
H    -3.0891897    5.6897875    0.9652739 
H    -3.9516344    5.3349828    3.2653676 
H    -2.3302070    5.5291119    3.9305015 
H    -2.8866771    3.1127719    3.7557478 
H    -3.2559842    3.3018788    2.0371806 
N     0.2828126    0.0794794    2.1080548 
C     1.3885243   -0.7844924    2.0839907 
C     1.1624025   -2.1517778    2.2094666 
C     2.2329271   -3.0381898    2.0852972 
C     3.5251187   -2.5905006    1.8576392 
C     3.7270621   -1.2139183    1.7353351 
C     2.6821957   -0.3104779    1.8372801 
H     2.8508814    0.7514885    1.7142769 
C     5.1225525   -0.7287797    1.4692364 
F     5.6634201   -1.3174018    0.3737172 
F     5.1844939    0.6065156    1.2730995 
F     5.9566706   -1.0141075    2.5050813 
H     4.3570269   -3.2832739    1.7654950 
C     1.9433800   -4.5033396    2.2303177 
F     1.4630299   -4.8011256    3.4665123 
F     0.9996369   -4.9176118    1.3452362 
F     3.0342069   -5.2736537    2.0373563 
H     0.1607290   -2.5248404    2.4142135 
H    -0.5648762   -0.2974520    1.6870798 
Ti   -4.3119856   -1.0449987   -0.5238690 
Cl   -5.8403943   -2.4812609    0.5380391 
Cl   -2.5863493   -1.4274247    1.1025388 
C    -3.8074285    1.2048756   -0.3239826 
C    -4.7111791    1.1517987   -1.4172253 
C    -5.9729976    0.7455382   -0.9036398 
C    -5.8608697    0.6341289    0.5144318 
C    -4.5258372    0.8984288    0.8674796 
H    -4.1238151    0.8575870    1.8716421 
C    -7.0326938    0.4159939    1.4179499 
C    -8.3090704    0.0706988    0.6369388 
C    -8.4362561    0.9071441   -0.6389845 
H    -9.3955234    0.7069217   -1.1296977 
H    -8.4189710    1.9767691   -0.3859936 
C    -7.2887647    0.5941117   -1.6119247 
H    -7.3252551    1.2565734   -2.4847743 
H    -7.4141267   -0.4310875   -1.9865772 
H    -9.1806988    0.2266760    1.2828001 
H    -8.2927115   -0.9913821    0.3655661 
H    -6.8096865   -0.3575610    2.1613456 
H    -7.1871723    1.3527858    1.9743446 
C    -4.3399424    1.4074077   -2.8479759 
H    -4.1081199    2.4688825   -2.9999134 
H    -5.1856371    1.1647132   -3.4992193 
C    -3.1312794    0.5271354   -3.2042153 
C    -3.3977255   -0.8569986   -2.6943753 
C    -4.6680953   -1.5137867   -2.7468462 
C    -4.5210599   -2.8000700   -2.1738530 
C    -3.1887104   -2.9389869   -1.7364770 
C    -2.4892337   -1.7406495   -2.0644408 
C    -1.0086071   -1.5832814   -1.8996877 
C    -0.3626127   -2.7926416   -1.1994831 
C    -1.0261692   -4.1185778   -1.5801709 
H    -0.4941757   -4.9502935   -1.1049632 
H    -0.9621979   -4.2718603   -2.6671034 
C    -2.5018077   -4.1309807   -1.1507716 
H    -3.0049771   -5.0476642   -1.4797928 
H    -2.5594042   -4.1055099   -0.0541539 
H     0.7041509   -2.8177057   -1.4431831 
H    -0.4379137   -2.6687454   -0.1149782 
H    -0.7623799   -0.6551152   -1.3662942 
H    -0.5834831   -1.4707312   -2.9080889 
H    -5.3022533   -3.5402486   -2.0637714 
H    -5.5697235   -1.1189332   -3.1985609 
H    -2.9551737    0.5202874   -4.2881767 
H    -2.2221812    0.9241884   -2.7378549 
H    -2.7540584    1.4553938   -0.4024711 
  109
R,R-[(ebthi)TiCl2]*S,S-L1c
S    -1.5956967    3.1177906   -1.6493760 
C    -2.6154971    3.4018536   -0.3176829 
N    -2.3591736    4.3231924    0.6363561 
H    -2.9971479    4.3853269    1.4257044 
C    -1.0954618    5.0333504    0.7812791 
C    -1.3297899    6.4718037    1.2460165 
C     0.0013619    7.2170083    1.3719052 
C     0.9557862    6.4865521    2.3184297 
C     1.1784521    5.0386964    1.8745941 
H     1.6851124    5.0181236    0.8985303 
H     1.8211295    4.5066390    2.5850642 
C    -0.1555164    4.2973085    1.7648840 
N     0.0139190    2.9165192    1.3238728 
C    -0.4637575    1.8367330    1.9814609 
S    -0.8541675    1.8480447    3.6307048 
N    -0.5421396    0.7108301    1.1932253 
C    -1.0241311   -0.5586676    1.5492532 
C    -2.1948504   -0.7181224    2.2983944 
C    -2.6507756   -1.9979675    2.5832099 
C    -1.9918785   -3.1360636    2.1228063 
C    -0.8546448   -2.9568582    1.3466214 
C    -0.3584730   -1.6847450    1.0620847 
H     0.5404178   -1.5689173    0.4574661 
C    -0.1252994   -4.1458069    0.7899700 
F    -0.6818799   -5.3187905    1.1650956 
F     1.1701408   -4.1792098    1.1975559 
F    -0.1063210   -4.1334848   -0.5652543 
H    -2.3706967   -4.1278017    2.3484427 
C    -3.8737335   -2.1542001    3.4396462 
F    -4.7745666   -1.1635498    3.2377355 
F    -4.5128638   -3.3245391    3.2258102 
F    -3.5592009   -2.1210563    4.7651878 
H    -2.7460513    0.1516153    2.6335401 
H    -0.0701616    0.7468756    0.2940195 
H     0.1611944    2.8191644    0.3210496 
H    -0.6296465    4.2572292    2.7536026 
H     1.9164705    7.0118991    2.3720591 
H     0.5336485    6.4910456    3.3337423 
H     0.4642562    7.2977923    0.3779405 
H    -0.1782851    8.2399199    1.7228658 
H    -1.9907210    6.9756412    0.5304792 
H    -1.8439717    6.4638690    2.2182207 
H    -0.6228149    5.0493642   -0.2090701 
N    -3.7817699    2.7087203   -0.1074244 
C    -4.3011876    1.6730665   -0.9032244 
C    -4.8021897    0.5400178   -0.2624121 
C    -5.3559866   -0.4924842   -1.0149157 
C    -5.4074692   -0.4323555   -2.4021775 
C    -4.9266593    0.7202109   -3.0200215 
C    -4.3888894    1.7773477   -2.2943180 
H    -4.0598743    2.6792816   -2.7960600 
C    -4.9629048    0.8324582   -4.5169397 
F    -5.8528660   -0.0154283   -5.0776834 
F    -3.7521879    0.5508934   -5.0708187 
F    -5.2902250    2.0822242   -4.9267813 
H    -5.8256398   -1.2478964   -2.9833565 
C    -5.8660529   -1.7028913   -0.2885922 
F    -6.6574862   -1.3640997    0.7590320 
F    -4.8492035   -2.4480736    0.2218167 
F    -6.5887166   -2.5213088   -1.0834212 
H    -4.7575646    0.4703335    0.8210299 
H    -4.1894192    2.7781365    0.8203566 
Ti    4.2194004   -0.6179733   -0.7355502 
Cl    2.7946324   -2.3681561   -1.4014207 
Cl    2.4585630    0.9824127   -0.5777949 
C     5.2598372   -2.0326898    0.7876272 
C     3.9750020   -1.8022705    1.3533546 
C     3.9053204   -0.4573660    1.7572344 
C     5.1393612    0.1678811    1.4126082 
C     5.9979375   -0.8213437    0.8629628 
C     7.4136224   -0.5992703    0.4234088 
H     8.0200727   -0.2445634    1.2671857 
H     7.8418219   -1.5532777    0.1018292 
C     7.4380654    0.4212027   -0.7268547 
C     6.2981808    0.1419144   -1.6573385 
C     6.0502194   -1.0995341   -2.3134591 
C     4.8978402   -0.9400791   -3.1319337 
C     4.3906467    0.3597629   -2.9252709 
C     5.2606351    1.0325094   -2.0216003 
H     5.1473892    2.0472844   -1.6585297 
H     3.4919499    0.7684411   -3.3692651 
C     4.4507484   -1.9719137   -4.1167359 
C     5.1749247   -3.3086371   -3.9057466 
C     6.6724085   -3.0963762   -3.6683378 
H     7.1962872   -4.0580039   -3.6168523 
H     7.1008729   -2.5378680   -4.5125929 
C     6.9176720   -2.3250332   -2.3632316 
H     7.9725880   -2.0318336   -2.2838156 
H     6.7142347   -2.9905342   -1.5144405 
H     5.0142695   -3.9503122   -4.7795902 
H     4.7401235   -3.8239807   -3.0400874 
H     3.3638499   -2.1022477   -4.0782752 
H     4.6876981   -1.5844901   -5.1195697 
H     8.3932159    0.3747529   -1.2674478 
H     7.3391047    1.4397521   -0.3379766 
C     5.4512365    1.5856702    1.7933449 
C     4.6146339    1.9799125    3.0210461 
C     3.1288252    1.7107240    2.7732854 
H     2.8106146    2.2645226    1.8837027 
H     2.5219295    2.0753674    3.6095090 
C     2.8433679    0.2167193    2.5658563 
H     2.8156998   -0.2903607    3.5422179 
H     1.8547865    0.0727838    2.1181828 
H     4.9589792    1.4059274    3.8931798 
H     4.7750030    3.0402370    3.2487822 
H     5.2192449    2.2733455    0.9678671 
H     6.5234528    1.6897953    2.0019794 
H     3.1828419   -2.5321424    1.4433781 
H     5.6212453   -2.9752359    0.3923527 
  109
R,R-[(ebthi)TiCl2]-*R,R-L1c
S     0.4393273   -3.5618183    2.8911188
C     1.0914767   -2.3058215    1.9744885
N     1.7438823   -1.2319531    2.4813934
H     2.0233938   -0.5163038    1.8113517
C     1.7014558   -0.7163148    3.8559972
C     2.3838103   -1.5978436    4.9042357
C     2.4421285   -0.8590648    6.2442524
C     1.0407817   -0.4477621    6.7023259
C     0.3465460    0.4109667    5.6429936
H     0.8996091    1.3516276    5.5032707
H    -0.6728478    0.6696623    5.9507625
C     0.2786458   -0.3262091    4.3009605
N    -0.3373733    0.4897021    3.2593966
C    -1.6320561    0.4214333    2.8962470
S    -2.8089172   -0.4003209    3.7882564
N    -1.8818508    1.0744359    1.7009916
C    -3.1266524    1.2431409    1.0858189
C    -4.2579525    1.6567053    1.7961036
C    -5.4586707    1.8268936    1.1165347
C    -5.5674443    1.6160856   -0.2557245
C    -4.4219552    1.2378730   -0.9484034
C    -3.2096845    1.0463829   -0.2962280
H    -2.3265010    0.7372900   -0.8471716
C    -4.5262561    1.0400218   -2.4323316
F    -3.4088200    0.5109078   -2.9724961
F    -4.7605888    2.2144669   -3.0799882
F    -5.5551001    0.2171825   -2.7603936
H    -6.5136258    1.7486375   -0.7732085
C    -6.6927125    2.2070655    1.8820341
F    -7.4888801    3.0513827    1.1816104
F    -7.4554425    1.1178768    2.1760815
F    -6.4123482    2.8105320    3.0584589
H    -4.1894185    1.8525578    2.8587839
H    -1.0850649    1.1305948    1.0616401
H     0.2916871    1.0787720    2.7112000
H    -0.3308316   -1.2305838    4.4099573
H     1.0928976    0.1011732    7.6503667
H     0.4394580   -1.3494690    6.8880266
H     2.9191096   -1.4983167    6.9967760
H     3.0692102    0.0393378    6.1438531
H     1.8301979   -2.5350618    5.0151413
H     3.3914237   -1.8507194    4.5514494
H     2.2837377    0.2143438    3.7902150
N     1.0035397   -2.2405709    0.5950700
C     0.6308674   -3.2323457   -0.3109985
C     0.9084417   -4.5918503   -0.1240663
C     0.5420830   -5.4990527   -1.1117887
C    -0.0735014   -5.1026230   -2.2969457
C    -0.3018139   -3.7429253   -2.4803630
C     0.0299402   -2.8129610   -1.5037890
H    -0.1584839   -1.7549597   -1.6623819
C    -0.9723305   -3.2743429   -3.7395248
F    -0.6475120   -4.0415884   -4.8074279
F    -2.3288425   -3.3146931   -3.6340694
F    -0.6473925   -1.9985893   -4.0528540
H    -0.3511333   -5.8258157   -3.0576469
C     0.7814846   -6.9632438   -0.8814960
F     1.0685914   -7.6233445   -2.0289747
F    -0.3164959   -7.5712264   -0.3535334
F     1.8010986   -7.1965973   -0.0244662
H     1.4187480   -4.9250609    0.7702778
H     0.9824145   -1.2933556    0.2044885
Ti    2.6011062    2.2548747   -0.6845252
Cl    2.4140981    2.0873288    1.8292595
Cl    0.5164042    0.7636583   -0.6380137
C     3.5361925    0.7956011   -2.2470904
C     4.4133273    1.9095097   -2.1720217
C     5.0281010    1.8967431   -0.8829210
C     4.5666110    0.7498557   -0.1918074
C     3.6312381    0.0883909   -1.0160903
H     3.0932364   -0.8150439   -0.7608759
C     5.1261754    0.3086507    1.1254157
C     5.9957220    1.4012496    1.7580596
C     6.9274495    2.0376112    0.7230577
C     6.1207735    2.7831010   -0.3496859
H     6.7778895    3.1019365   -1.1700051
H     5.7075837    3.7006857    0.0917746
H     7.6245785    2.7304361    1.2096547
H     7.5319473    1.2529687    0.2451398
H     6.5754452    0.9762913    2.5862722
H     5.3409572    2.1755396    2.1782331
H     4.3273838    0.0146889    1.8159039
H     5.7377009   -0.5895430    0.9480294
C     4.6578294    2.9321435   -3.2420082
H     4.0465370    2.6837409   -4.1162883
H     5.7068196    2.9087754   -3.5707749
C     4.2848637    4.3266640   -2.7130012
C     3.0211327    4.2363826   -1.9096518
C     2.8614797    4.5641102   -0.5348726
C     1.4983847    4.3494885   -0.1933875
C     0.8173102    3.9039112   -1.3456462
C     1.7565883    3.7958758   -2.4022536
C     1.3573787    3.4468802   -3.8100455
C    -0.1383139    3.7285866   -4.0169607
C    -0.9739890    3.0903903   -2.9031986
H    -0.7615421    2.0147441   -2.8668725
C    -0.6558498    3.7136825   -1.5385047
H    -1.1300205    4.7054770   -1.4753000
H    -1.0851433    3.1122973   -0.7286179
H    -2.0432688    3.2033947   -3.1179591
H    -0.3058965    4.8155568   -4.0234626
H    -0.4546015    3.3476117   -4.9956046
H     1.5519452    2.3866604   -4.0256293
H     1.9576830    4.0250492   -4.5255834
H     1.0595194    4.4817424    0.7861206
H     3.6400218    4.9235655    0.1267350
H     5.0847518    4.7160960   -2.0742420
H     4.1680633    5.0375430   -3.5434899
H     2.9171389    0.5290437   -3.0949404
  109
R,R-[(ebthi)TiCl2]-*S,S-L1c
S     3.7859714    0.5162599   -3.2989799
C     2.5746137   -0.1915128   -2.3592556
N     1.3664788   -0.5513011   -2.8507682
H     0.6511123   -0.7893746   -2.1658743
C     0.8963497   -0.2581271   -4.2023673
C     1.4343475   -1.2552362   -5.2372904
C     0.9350466   -0.8884160   -6.6360130
C    -0.5941098   -0.8674839   -6.6844779
C    -1.1697996    0.0660014   -5.6157594
H    -2.2648644    0.0116527   -5.6027399
H    -0.8928992    1.1049537   -5.8250880
C    -0.6435761   -0.3206470   -4.2272026
N    -1.3038909    0.3740953   -3.1197271
C    -1.1731485    1.6648343   -2.7259530
S    -0.3292413    2.8355917   -3.6058371
N    -1.8231014    1.8814573   -1.5326925
C    -1.9390239    2.9838195   -0.6942243
C    -1.4991513    4.2821092   -0.9646412
C    -1.6945731    5.2823074   -0.0121379
C    -2.3163928    5.0456531    1.2040202
C    -2.7605532    3.7449892    1.4531416
C    -2.5794139    2.7280944    0.5346306
H    -2.9298544    1.7220732    0.7489570
C    -3.4186417    3.4653831    2.7725832
F    -4.0160395    2.2548941    2.8172437
F    -2.5241972    3.5027297    3.7963232
F    -4.3696271    4.3882518    3.0651539
H    -2.4597878    5.8347568    1.9359806
C    -1.1745554    6.6524209   -0.3417480
F    -1.5826432    7.0671723   -1.5678164
F     0.1845012    6.6811079   -0.3617397
F    -1.5716993    7.5915516    0.5447131
H    -1.0094005    4.4990486   -1.9048059
H    -2.2045232    1.0335846   -1.1083286
H    -1.8675004   -0.2244905   -2.5161832
H    -0.9146870   -1.3766352   -4.0624302
H    -0.9441876   -0.5540451   -7.6752942
H    -0.9738040   -1.8868832   -6.5199901
H     1.3241449    0.1033574   -6.9079946
H     1.3313336   -1.5981216   -7.3720604
H     2.5278481   -1.2473237   -5.1979178
H     1.0969829   -2.2673620   -4.9689601
H     1.2287276    0.7520948   -4.4692916
N     2.6784034   -0.4447288   -1.0084618
C     3.7675122   -0.3426795   -0.1456968
C     5.1004380   -0.5296176   -0.5351034
C     6.1011784   -0.4684474    0.4263927
C     5.8296670   -0.2471844    1.7763211
C     4.4994327   -0.0904262    2.1449921
C     3.4761537   -0.1249391    1.2050292
H     2.4428002    0.0188036    1.5128761
C     4.1179825    0.0978487    3.5844207
F     3.4211078   -0.9703913    4.0581104
F     5.1873741    0.2570818    4.3930881
F     3.3198083    1.1807310    3.7600851
H     6.6285173   -0.2090449    2.5101497
C     7.5338302   -0.6108528    0.0000901
F     7.6665014   -1.2654336   -1.1747498
F     8.2750643   -1.2816465    0.9153061
F     8.1305675    0.6023993   -0.1604582
H     5.3385087   -0.7320641   -1.5704750
H     1.7932665   -0.6289393   -0.5297232
Ti   -2.1859974   -2.4051897    0.6353314
Cl   -3.5636042   -0.9440515   -0.9295599
Cl   -0.3737601   -0.6540110    0.2165963
C    -2.9376698   -3.3371735    2.6781648
C    -1.8525175   -2.4963779    3.0662326
C    -2.2325661   -1.1518469    2.8200756
C    -3.5159188   -1.1591531    2.2336072
C    -3.9606686   -2.5055756    2.1447140
H    -4.9150238   -2.8409373    1.7573355
H    -4.0637415   -0.2914759    1.8936319
C    -1.4238912    0.0243304    3.2757301
C    -0.0386883   -0.3986848    3.7819727
C    -0.1095870   -1.6670727    4.6354038
H     0.8731878   -1.8878959    5.0683565
H    -0.8057854   -1.5095246    5.4721361
C    -0.5868070   -2.8592095    3.7933344
H     0.2101458   -3.1346422    3.0878074
H    -0.7566405   -3.7368074    4.4315067
H     0.6109721   -0.5912122    2.9194250
H     0.4112060    0.4229802    4.3518219
H    -1.9771449    0.5134646    4.0916564
H    -1.3226301    0.7665359    2.4753089
C    -2.9771854   -4.8308140    2.8141191
H    -2.8879449   -5.1283870    3.8687286
H    -3.9500368   -5.1929829    2.4654116
C    -1.8473061   -5.4543574    1.9785817
C    -1.7389142   -4.7336627    0.6675219
C    -2.7806410   -4.6057592   -0.3018064
C    -2.2625081   -3.8832949   -1.4040328
C    -0.9331625   -3.5165970   -1.1023713
C    -0.5982748   -4.0475515    0.1740070
H     0.3530316   -3.9502657    0.6825904
H    -0.2785410   -2.9381559   -1.7402510
C    -3.0141390   -3.6924294   -2.6850159
C    -4.4887826   -4.0845415   -2.5328302
C    -4.6368604   -5.4003864   -1.7634621
H    -5.6839122   -5.7266024   -1.7621990
C    -4.1419345   -5.2466092   -0.3180448
H    -4.1011269   -6.2257388    0.1780121
H    -4.8704244   -4.6452277    0.2430007
H    -4.0543828   -6.1851597   -2.2676487
H    -5.0136116   -3.2878062   -1.9900122
H    -4.9518073   -4.1663269   -3.5236599
H    -2.9332890   -2.6563877   -3.0344171
H    -2.5438505   -4.3270786   -3.4522581
H    -2.0256364   -6.5279707    1.8223542
H    -0.8931304   -5.3652100    2.5094003
  101
R,R-[(ebi)TiCl2]*R,R-L1c
S    -5.8607961    2.0521770    0.8230032 
C    -5.6988230    0.5249922    1.5488132 
N    -6.7212996   -0.3411441    1.7164528 
H    -6.4959682   -1.2689254    2.0669030 
C    -8.0167150   -0.2152537    1.0650892 
H    -8.1047562    0.8280713    0.7380307 
C    -9.1636148   -0.5456408    2.0221505 
C   -10.5112562   -0.3736259    1.3164988 
C   -10.5914564   -1.2311512    0.0516327 
C    -9.4259404   -0.9390836   -0.8976080 
H    -9.4957720    0.0948515   -1.2660622 
H    -9.4632778   -1.6002978   -1.7717011 
C    -8.0893682   -1.1349806   -0.1794340 
N    -6.9616499   -0.8967492   -1.0685898 
C    -5.8393337   -1.6484948   -1.0847863 
S    -5.6848525   -3.1343959   -0.2721708 
N    -4.8372741   -1.1395884   -1.8710796 
C    -3.5220277   -1.6407641   -1.9379728 
C    -2.7888628   -1.8577550   -0.7688852 
C    -1.4766240   -2.2962070   -0.8557925 
C    -0.8739083   -2.5415459   -2.0867311 
C    -1.6199304   -2.3212264   -3.2378805 
C    -2.9360912   -1.8637805   -3.1823552 
H    -3.5142230   -1.7023958   -4.0877899 
C    -0.9786800   -2.6617302   -4.5500904 
F     0.1974392   -2.0080014   -4.7303303 
F    -0.6902616   -3.9908201   -4.6232548 
F    -1.7596971   -2.3690651   -5.6120407 
H     0.1524567   -2.8970109   -2.1457087 
C    -0.6616426   -2.5138929    0.3855084 
F     0.4915823   -1.8074159    0.3608680 
F    -0.3085962   -3.8216447    0.5281901 
F    -1.3217788   -2.1632167    1.5110964 
H    -3.2476575   -1.6706641    0.1927011 
H    -5.0775644   -0.4153080   -2.5420838 
H    -6.9188013    0.0231643   -1.4998368 
H    -8.0075252   -2.1766009    0.1553626 
H   -11.5437245   -1.0581669   -0.4628456 
H   -10.5690340   -2.2940488    0.3314005 
H   -11.3268674   -0.6305858    2.0024145 
H   -10.6437325    0.6840198    1.0468455 
H    -9.0993897    0.1079870    2.9002545 
H    -9.0564125   -1.5817388    2.3759893 
N    -4.5145455    0.0850608    2.0893177 
C    -3.2344513    0.6216822    1.8792236 
C    -2.8234707    1.0640182    0.6158708 
C    -1.5178210    1.4904283    0.4346347 
C    -0.5916867    1.4833170    1.4785423 
C    -1.0167647    1.0364107    2.7204570 
C    -2.3264390    0.6068333    2.9347759 
H    -2.6417064    0.2583801    3.9159513 
C    -0.0613917    0.9822265    3.8754603 
F    -0.5882229    1.5542515    4.9914244 
F     1.1021018    1.6106141    3.6204885 
F     0.2422124   -0.2993947    4.2153683 
H     0.4326130    1.8026533    1.3155633 
C    -1.0519720    1.9083972   -0.9299199 
F    -0.3404016    3.0633380   -0.8871626 
F    -2.0770048    2.1083583   -1.7911021 
F    -0.2439542    0.9767221   -1.4946705 
H    -3.5191725    1.0503486   -0.2129288 
H    -4.5560828   -0.6926943    2.7417021 
Ti    5.3062876    0.5905124    0.5838311 
Cl    2.9866332    0.6729622    0.4859709 
Cl    5.4756376    0.3414948    2.9041030 
C     5.3487830   -0.9029556   -1.2139383 
C     6.7139455   -0.6248629   -0.9268731 
C     7.0224322   -1.2636590    0.3139900 
C     8.2147191   -1.3292912    1.0778962 
C     8.2111488   -2.0839557    2.2243794 
C     7.0477553   -2.7836515    2.6539309 
C     5.8722347   -2.7242314    1.9489406 
C     5.8381834   -1.9562377    0.7642972 
C     4.8025028   -1.6832445   -0.1670895 
H     3.7817213   -2.0323646   -0.0983908 
H     4.9815334   -3.2450901    2.2896387 
H     7.0995851   -3.3731098    3.5655542 
H     9.1161406   -2.1597708    2.8213167 
H     9.1102459   -0.8073932    0.7508035 
C     7.6525808    0.1511025   -1.8005583 
H     7.9109766   -0.4276959   -2.6969432 
H     8.5859478    0.3382608   -1.2590978 
C     6.9831491    1.4783539   -2.1765137 
C     6.3965976    2.0731149   -0.9327039 
C     7.0412061    2.1324248    0.3392410 
C     6.1883010    2.7749846    1.2621970 
C     5.0136117    3.1789997    0.5694326 
C     3.8550989    3.8718287    0.9863970 
C     2.8767600    4.1247462    0.0574692 
C     3.0118953    3.7099883   -1.2980519 
C     4.1187380    3.0271797   -1.7355104 
C     5.1428865    2.7424855   -0.8013619 
H     4.2111029    2.7139020   -2.7721956 
H     2.2131996    3.9438105   -1.9967617 
H     1.9763857    4.6570720    0.3526189 
H     3.7467993    4.1862767    2.0210010 
H     6.3962582    2.9447111    2.3091682 
H     8.0240751    1.7335367    0.5669052 
H     7.7037941    2.1670809   -2.6379337 
H     6.1889397    1.3060738   -2.9113493 
H     4.8044051   -0.5527771   -2.0851268 
  101
R,R-[(ebi)TiCl2]*S,S-L1c
S     2.6121976   -2.8082009   -1.0628404 
C     3.9833537   -1.8376336   -1.3104534 
N     5.2475828   -2.2592790   -1.0889306 
H     6.0016251   -1.6011679   -1.2706552 
C     5.6241886   -3.4376444   -0.3229453 
C     6.8186736   -4.1362025   -0.9758780 
C     7.2325764   -5.3693994   -0.1711406 
C     7.5452935   -5.0013624    1.2804944 
C     6.3589008   -4.2934299    1.9387643 
H     5.5037263   -4.9828885    1.9941052 
H     6.6031039   -3.9952641    2.9652526 
C     5.9554920   -3.0519403    1.1418484 
N     4.8075729   -2.3954695    1.7534718 
C     4.5812975   -1.0608298    1.7032082 
S     5.8038774    0.0898040    1.4622068 
N     3.2554143   -0.7396860    1.8773082 
C     2.6689157    0.5333480    1.7824428 
C     1.4925620    0.6436081    1.0362175 
C     0.8567973    1.8747136    0.9336756 
C     1.3723729    3.0107051    1.5489760 
C     2.5355742    2.8753694    2.2993345 
C     3.1853901    1.6517146    2.4390685 
H     4.0701273    1.5612096    3.0565262 
C     3.1365205    4.0935535    2.9385709 
F     3.7854235    3.8068260    4.0909472 
F     2.2095454    5.0348868    3.2288426 
F     4.0476116    4.6876584    2.1198862 
H     0.8784365    3.9723648    1.4460033 
C    -0.4323957    1.9934299    0.1755369 
F    -0.4883957    3.1278568   -0.5627267 
F    -1.4999182    2.0365470    1.0189519 
F    -0.6354355    0.9566410   -0.6640360 
H     1.0998273   -0.2313207    0.5241986 
H     2.6027136   -1.5017233    1.7148247 
H     3.9978741   -2.9971446    1.8802303 
H     6.7809167   -2.3298447    1.1390248 
H     7.8071788   -5.8972150    1.8553321 
H     8.4219672   -4.3384961    1.3075345 
H     6.4181491   -6.1074151   -0.1913628 
H     8.0998735   -5.8432261   -0.6454360 
H     6.5526461   -4.4115530   -2.0035164 
H     7.6601612   -3.4299125   -1.0327074 
H     4.7585099   -4.1118681   -0.3194465 
N     3.9322139   -0.5300241   -1.7321791 
C     2.8687240    0.1969689   -2.2807213 
C     1.8425280   -0.3796239   -3.0337797 
C     0.8531826    0.4375119   -3.5727247 
C     0.8667085    1.8194232   -3.4222320 
C     1.9171904    2.3761646   -2.6986478 
C     2.9028408    1.5872029   -2.1185823 
H     3.7048729    2.0450151   -1.5422679 
C     2.0351643    3.8670935   -2.5672622 
F     2.3783098    4.2476619   -1.3129958 
F     0.8943326    4.5134718   -2.8848566 
F     3.0038874    4.3591837   -3.3914232 
H     0.0869708    2.4407605   -3.8495421 
C    -0.2544400   -0.2339386   -4.3330007 
F     0.2252788   -1.0199016   -5.3331442 
F    -1.1093976    0.6434395   -4.8985056 
F    -0.9926481   -1.0466160   -3.5323349 
H     1.8165403   -1.4490810   -3.2031347 
H     4.7578267    0.0268681   -1.5312682 
Ti   -4.9691743   -1.0868910    0.6965176 
Cl   -6.2253392   -2.6288332   -0.5136575 
Cl   -4.4522038    0.2923963   -1.1311197 
C    -6.9900811   -0.9406806    1.9053595 
C    -5.9484744   -0.6883505    2.8287111 
C    -5.4133433    0.6136061    2.5162412 
C    -4.4431956    1.4272098    3.1527208 
C    -4.2017609    2.6804879    2.6434499 
C    -4.8889310    3.1610357    1.4972993 
C    -5.8288067    2.3948765    0.8540018 
C    -6.1178207    1.1093353    1.3655472 
C    -7.0443200    0.1052353    0.9540208 
H    -7.7035717    0.1595182    0.0967819 
H    -6.3533617    2.7627915   -0.0222363 
H    -4.6622950    4.1583314    1.1298670 
H    -3.4727267    3.3242478    3.1275685 
H    -3.9210797    1.0828093    4.0407525 
C    -5.5204195   -1.5852363    3.9510978 
H    -5.7920028   -1.1519462    4.9238229 
H    -6.0585789   -2.5350938    3.8592633 
C    -4.0023305   -1.8267590    3.8645390 
C    -3.5846174   -1.9846823    2.4302794 
C    -2.8260914   -1.0617967    1.6558362 
C    -2.5937396   -1.6031488    0.3718108 
C    -3.1464799   -2.9121918    0.3432791 
C    -3.1461659   -3.9231491   -0.6433127 
C    -3.7407380   -5.1246029   -0.3458827 
C    -4.3519569   -5.3613853    0.9181668 
C    -4.3869218   -4.3946135    1.8922607 
C    -3.7800236   -3.1463401    1.6194945 
H    -4.8504638   -4.5886845    2.8563374 
H    -4.7945494   -6.3341684    1.1166559 
H    -3.7429711   -5.9211124   -1.0852279 
H    -2.6816031   -3.7480531   -1.6105900 
H    -2.0785264   -1.1121771   -0.4402188 
H    -2.5021577   -0.0860643    1.9977009 
H    -3.7255874   -2.7200910    4.4387470 
H    -3.4564950   -0.9857910    4.3010071 
H    -7.5922132   -1.8405424    1.8943048 
  125
R,R-[(ebthi)TiCl2]*R-L1d
H    -2.0580592    3.6518647   -5.5518688 
C    -2.2321532    3.6174195   -4.4787784 
C    -3.4116474    4.0801981   -3.9449441 
C    -3.6146559    4.0438884   -2.5496984 
C    -2.6487195    3.5316649   -1.7145486 
C    -1.4312380    3.0273078   -2.2328360 
C    -0.4068259    2.4909394   -1.3912953 
C     0.7884415    2.0857419   -1.9659922 
C     0.9887385    2.1316420   -3.3641014 
C     0.0070847    2.6193459   -4.1819630 
C    -1.2166853    3.0904678   -3.6457396 
H     0.1534262    2.6399644   -5.2593008 
H     1.9189698    1.7565683   -3.7751599 
N     1.7797332    1.5096100   -1.1369958 
C     3.1013126    1.8438956   -1.0966231 
S     3.7641577    3.1092232   -1.9842608 
N     3.8006612    1.0033852   -0.2628735 
C     5.0914495    1.0737218    0.2647029 
C     5.8945258    2.2167269    0.2792287 
C     7.1529159    2.1548428    0.8734803 
C     7.6404831    0.9987144    1.4686487 
C     6.8140526   -0.1240027    1.4656266 
C     5.5635159   -0.1008023    0.8724995 
H     4.9353961   -0.9864005    0.8862125 
C     7.3065049   -1.3677148    2.1480121 
F     8.5191701   -1.7523381    1.6790094 
F     6.4698792   -2.4174352    1.9920624 
F     7.4545839   -1.1764312    3.4844356 
H     8.6242369    0.9677379    1.9291425 
C     8.0297891    3.3746266    0.8183979 
F     8.9034068    3.4266541    1.8488757 
F     8.7710450    3.4000685   -0.3221938 
F     7.3165440    4.5235513    0.8410156 
H     5.5366332    3.1364669   -0.1625315 
H     3.2989184    0.1637341    0.0237699 
H     1.4326037    0.8521353   -0.4442797 
C    -0.6219206    2.3497382    0.0746051 
C    -1.5637954    1.4484077    0.5581890 
C    -1.7521972    1.2518164    1.9485415 
C    -1.0310079    1.9875202    2.8499681 
C    -0.0859277    2.9464375    2.4124888 
C     0.6528295    3.7229914    3.3365361 
C     1.5652284    4.6539325    2.9007030 
C     1.7670717    4.8480836    1.5176607 
C     1.0672716    4.1064862    0.5944751 
C     0.1292987    3.1286550    1.0087164 
H     1.2362840    4.2666300   -0.4660523 
H     2.4832140    5.5909536    1.1763947 
H     2.1283532    5.2424406    3.6200889 
H     0.4814895    3.5690109    4.3994330 
H    -1.1654559    1.8284333    3.9173630 
H    -2.4527688    0.4944642    2.2892972 
N    -2.2832614    0.6437405   -0.3578981 
C    -3.6157329    0.3727062   -0.3799037 
S    -4.2244723   -0.7467841   -1.4894823 
N    -4.3810277    1.0859644    0.4998610 
C    -5.7482589    0.8907712    0.7619133 
C    -6.2767327   -0.3885330    0.9566928 
C    -7.6296438   -0.5215469    1.2399452 
C    -8.4717975    0.5838650    1.3490851 
C    -7.9157799    1.8460601    1.1801746 
C    -6.5643684    2.0141941    0.8879229 
H    -6.1444993    3.0072028    0.7508343 
C    -8.7894775    3.0534678    1.3593073 
F    -8.3313951    4.1294150    0.6804060 
F    -8.8674184    3.4238982    2.6673434 
F   -10.0585462    2.8316266    0.9462211 
H    -9.5292805    0.4611911    1.5682902 
C    -8.2274150   -1.8893275    1.4027978 
F    -7.2989437   -2.8376330    1.6543655 
F    -9.1261319   -1.9325921    2.4160758 
F    -8.8930743   -2.2793253    0.2823210 
H    -5.6322328   -1.2576241    0.9020147 
H    -3.9835119    1.9365238    0.8885074 
H    -1.7659026    0.2563005   -1.1412405 
H    -2.8098173    3.5302627   -0.6404843 
H    -4.5408560    4.4279134   -2.1300985 
H    -4.1847749    4.4827707   -4.5937062 
Ti    0.8591737   -3.0439118   -0.6266817 
Cl    1.9988224   -1.5894477    0.9055730 
Cl    0.0221056   -1.2444964   -1.9162679 
C    -1.2962835   -3.8848938   -0.6681066 
C    -0.5106794   -4.9534438   -0.1614961 
C    -0.0179986   -4.5536081    1.1127301 
C    -0.5657312   -3.2717147    1.4168496 
C    -1.3317946   -2.8551619    0.3118684 
H    -1.8628948   -1.9181073    0.2161714 
C    -0.4367766   -2.6226803    2.7584244 
C     0.5728737   -3.3511092    3.6567706 
C     0.4374238   -4.8712264    3.5353002 
H    -0.5915419   -5.1724853    3.7773689 
C     0.7861057   -5.3354062    2.1128617 
H     1.8630817   -5.1915088    1.9516801 
H     0.5912411   -6.4078575    1.9942809 
H     1.0974687   -5.3710422    4.2533598 
H     1.5918962   -3.0600340    3.3736045 
H     0.4251424   -3.0372852    4.6963454 
H    -1.4321738   -2.6602741    3.2267717 
H    -0.1808292   -1.5619199    2.6550757 
C    -0.2133409   -6.2280850   -0.8964781 
H    -1.1271568   -6.8235859   -1.0126166 
H     0.4947573   -6.8318602   -0.3198131 
C     0.3871613   -5.8765830   -2.2673025 
C     1.4337483   -4.8220451   -2.0593954 
C     2.3400540   -4.7745908   -0.9531792 
C     3.1528241   -3.6265360   -1.1019605 
C     2.7549279   -2.9484969   -2.2738823 
C     1.7030795   -3.6953919   -2.8755611 
C     1.1362339   -3.3783435   -4.2256727 
H     1.3886748   -4.2241950   -4.8829142 
C     1.7074794   -2.0756358   -4.8185109 
C     3.1760869   -1.8513075   -4.4451226 
H     3.7900462   -2.6854361   -4.8131976 
C     3.3406750   -1.7343968   -2.9207205 
H     2.8200321   -0.8295505   -2.5757157 
H     4.3957020   -1.6308488   -2.6403651 
H     3.5474260   -0.9400217   -4.9276540 
H     1.1227504   -1.2237002   -4.4559762 
H     1.5961163   -2.1033235   -5.9085788 
H     0.0408409   -3.3340227   -4.1930306 
H     3.9359597   -3.3182201   -0.4222445 
H     2.4275449   -5.5162284   -0.1697648 
H     0.8123797   -6.7657853   -2.7518991 
H    -0.3944015   -5.4919732   -2.9320560 
H    -1.7911063   -3.8586973   -1.6323356 
  125
R,R-[(ebthi)TiCl2]*S-L1d
H     8.1110901   -1.0426504   -0.9215508 
C     7.4687373   -0.1806224   -1.0863269 
C     8.0030719    1.0746732   -1.2448761 
C     7.1494254    2.1747131   -1.4768514 
C     5.7858671    2.0102506   -1.5275079 
C     5.1964853    0.7306684   -1.3486911 
C     6.0686775   -0.3840206   -1.1445673 
C     5.5040445   -1.6717924   -1.0315467 
C     4.1523652   -1.8692784   -1.1228069 
C     3.2743145   -0.7725841   -1.3004948 
C     3.7850721    0.5251683   -1.3942871 
C     2.9231757    1.7238677   -1.6035088 
C     2.7968919    2.6983677   -0.6177010 
C     2.1832385    3.9440426   -0.8868995 
C     1.6608455    4.2080254   -2.1236294 
C     1.7126349    3.2350741   -3.1486305 
C     1.1758551    3.4952124   -4.4313049 
C     1.2682716    2.5614540   -5.4353647 
C     1.9237769    1.3355488   -5.1967444 
C     2.4635569    1.0543353   -3.9626190 
C     2.3574145    1.9817819   -2.8932843 
H     2.9867263    0.1150818   -3.8069605 
H     2.0134961    0.6087143   -5.9996699 
H     0.8501561    2.7685059   -6.4167376 
H     0.6953514    4.4554330   -4.6053054 
H     1.1950246    5.1690742   -2.3304486 
H     2.1400001    4.6831207   -0.0907620 
N     3.3720279    2.5541373    0.6721883 
C     3.1975417    1.5442158    1.5643538 
S     4.1331112    1.4689146    2.9681168 
N     2.1790281    0.6811080    1.2766371 
C     1.9742549   -0.5840702    1.8491161 
C     3.0483278   -1.4490441    2.0736105 
C     2.8060754   -2.7052833    2.6059803 
C     1.5181790   -3.1308111    2.9267871 
C     0.4635757   -2.2689023    2.6638074 
C     0.6747223   -1.0029929    2.1190819 
H    -0.1670667   -0.3441564    1.9141477 
C    -0.9453245   -2.6693218    2.9892793 
F    -1.0306075   -3.9215849    3.4877268 
F    -1.7497245   -2.6195712    1.9002949 
F    -1.4969115   -1.8387607    3.9143899 
H     1.3462187   -4.1156546    3.3478806 
C     3.9674964   -3.6215361    2.8573926 
F     3.6183949   -4.9260065    2.7814697 
F     4.9756909   -3.4271420    1.9763913 
F     4.4966805   -3.4336368    4.0983828 
H     4.0541071   -1.1431425    1.8128772 
H     1.4677114    0.9981282    0.6206469 
H     3.9290127    3.3314722    1.0133235 
N     1.8778215   -0.9252336   -1.4250204 
C     1.0302401   -1.9926701   -1.2569640 
S     1.4446716   -3.5629854   -0.8402839 
N    -0.2858109   -1.6111805   -1.4556742 
C    -1.3989683   -2.4646824   -1.5347516 
C    -1.3671094   -3.6395676   -2.2938390 
C    -2.5045760   -4.4330610   -2.3552669 
C    -3.6878080   -4.0773555   -1.7099804 
C    -3.7115929   -2.8803199   -1.0068878 
C    -2.5788952   -2.0762170   -0.9017627 
H    -2.6061133   -1.1650774   -0.3080964 
C    -4.9680790   -2.4834502   -0.2888702 
F    -6.0789120   -2.9452550   -0.9102216 
F    -5.0980465   -1.1404765   -0.1923057 
F    -5.0035313   -2.9718792    0.9785848 
H    -4.5677926   -4.7116336   -1.7675590 
C    -2.4669097   -5.7342797   -3.1027791 
F    -1.4657478   -5.7880128   -4.0080463 
F    -2.2887918   -6.7866412   -2.2581852 
F    -3.6217059   -5.9717001   -3.7708347 
H    -0.4707711   -3.9132130   -2.8373834 
H    -0.5151992   -0.6337628   -1.2840662 
H     1.4220511   -0.0641201   -1.7138088 
H     3.7410607   -2.8647235   -1.0461824 
H     6.1600401   -2.5262239   -0.8822215 
H     5.1508911    2.8692631   -1.7192158 
H     7.5761169    3.1637247   -1.6214775 
H     9.0783740    1.2242250   -1.2033984 
Ti   -2.3235427    2.7224593    0.6801987 
Cl   -2.9127802    0.7427676    1.7925199 
Cl   -0.6052466    1.6252420   -0.6257264 
C    -1.0140309    4.5585392    1.1309142 
C    -2.2193543    4.7906888    1.8567951 
C    -2.2791200    3.8352397    2.9013104 
C    -1.0763595    3.0662368    2.8752382 
C    -0.3102575    3.5105960    1.7838339 
H     0.6550857    3.1242194    1.4897859 
C    -0.7320897    2.0758995    3.9400010 
C    -1.5065100    2.4095401    5.2248197 
C    -3.0046826    2.5405547    4.9330614 
H    -3.3576647    1.6090148    4.4757134 
H    -3.5648502    2.6768315    5.8650225 
C    -3.3018223    3.7190479    3.9914415 
H    -3.2819249    4.6594686    4.5632858 
H    -4.3148028    3.6376257    3.5774225 
H    -1.1282635    3.3497184    5.6510526 
H    -1.3338562    1.6251726    5.9700578 
H    -1.0054494    1.0617704    3.6211122 
H     0.3514297    2.0796179    4.1111128 
C    -3.2341056    5.8448668    1.5359290 
H    -2.8797278    6.8311051    1.8623950 
H    -4.1630232    5.6394562    2.0783637 
C    -3.4855086    5.8201960    0.0221846 
C    -3.6678471    4.3912370   -0.3890821 
C    -4.4747517    3.4415955    0.3075977 
C    -4.4080059    2.2098451   -0.3960038 
C    -3.5334953    2.3690807   -1.4865239 
C    -3.0564339    3.7163142   -1.4707190 
C    -2.1797954    4.2565927   -2.5589704 
C    -2.4723102    3.4893955   -3.8586140 
H    -3.5035503    3.6962187   -4.1785981 
C    -2.2776487    1.9860848   -3.6489061 
H    -1.2445218    1.8146566   -3.3259978 
H    -2.4097897    1.4503715   -4.5959559 
C    -3.2558453    1.4135379   -2.6069145 
H    -4.2211186    1.2001180   -3.0891525 
H    -2.8927862    0.4522536   -2.2235708 
H    -1.8082708    3.8440209   -4.6542418 
H    -1.1201495    4.1229630   -2.3011479 
H    -2.3517209    5.3315225   -2.6871119 
H    -4.9321591    1.3050590   -0.1260602 
H    -5.0759969    3.6386035    1.1888526 
H    -4.3713104    6.4129513   -0.2399562 
H    -2.6342530    6.2561895   -0.5106513 
H    -0.6715288    5.1176839    0.2671395 
  117
R,R-[(ebi)TiCl2]*R-L1d
H    -6.8941507   -3.3113859   -4.5889899 
C    -7.2031020   -2.9151457   -3.6242060 
C    -8.2661331   -3.4675413   -2.9471386 
C    -8.6554279   -2.9449007   -1.6963469 
C    -7.9786722   -1.8844483   -1.1390005 
C    -6.8714868   -1.3017978   -1.8044006 
C    -6.4792325   -1.8305511   -3.0737535 
C    -5.3684330   -1.2553092   -3.7414335 
C    -4.6446501   -0.2465185   -3.1648411 
C    -4.9988112    0.2440123   -1.8840223 
C    -6.1112941   -0.2426882   -1.2204219 
C    -6.5184430    0.3194711    0.0934843 
C    -5.8462965   -0.0353633    1.2542760 
C    -6.3011038    0.4207505    2.5170221 
C    -7.3693298    1.2734870    2.5991448 
C    -8.0477894    1.7137769    1.4360092 
C    -9.1283265    2.6257907    1.4983339 
C    -9.7701443    3.0355756    0.3525107 
C    -9.3599057    2.5386870   -0.9027729 
C    -8.3186016    1.6445742   -0.9959351 
C    -7.6300978    1.2104099    0.1649509 
H    -8.0079576    1.2702869   -1.9673024 
H    -9.8699189    2.8677546   -1.8042502 
H   -10.5910849    3.7454932    0.4079020 
H    -9.4381303    3.0015236    2.4709881 
H    -7.7142991    1.6165509    3.5717406 
H    -5.8033723    0.0768915    3.4148777 
N    -4.7810314   -0.9537699    1.1586935 
C    -3.5886311   -0.9241530    1.8314605 
S    -3.1307437    0.3142392    2.8783317 
N    -2.7973991   -1.9962815    1.5163440 
C    -1.5469992   -2.3530427    2.0460678 
C    -0.6324954   -2.9584439    1.1790995 
C     0.5816327   -3.4197461    1.6750568 
C     0.9196661   -3.2747934    3.0156224 
C    -0.0067112   -2.6711572    3.8609336 
C    -1.2387813   -2.2215748    3.4031543 
H    -1.9577186   -1.7911934    4.0868573 
C     0.3666981   -2.5059127    5.3048327 
F     1.3673400   -1.5993033    5.4637586 
F     0.8183587   -3.6672730    5.8465976 
F    -0.6642647   -2.0890036    6.0714746 
H     1.8751828   -3.6297092    3.3940610 
C     1.5388526   -4.1515674    0.7795406 
F     1.2642930   -3.9953642   -0.5297883 
F     1.5003785   -5.4977101    1.0248484 
F     2.8213425   -3.7731527    0.9787825 
H    -0.8783775   -3.0644406    0.1263867 
H    -3.0607513   -2.5314078    0.6947388 
H    -4.8489804   -1.6029135    0.3793001 
N    -4.2538131    1.2940391   -1.3033726 
C    -2.8988206    1.2700438   -1.1070859 
S    -1.9334204   -0.0714624   -1.4328023 
N    -2.4150525    2.4591221   -0.6384409 
C    -1.1188654    2.6952419   -0.1416267 
C    -0.4878667    3.8895034   -0.4787426 
C     0.7778998    4.1645237    0.0419499 
C     1.4259984    3.2730917    0.8838419 
C     0.7655979    2.0920630    1.2211381 
C    -0.4947286    1.7943043    0.7270232 
H    -1.0053161    0.8897040    1.0319610 
C     1.3902606    1.1720888    2.2289290 
F     1.1061723    1.5829638    3.5034657 
F     2.7409401    1.1488067    2.1395708 
F     0.9503016   -0.0937540    2.1266622 
H     2.4149770    3.4871845    1.2727361 
C     1.4312357    5.4542172   -0.3530182 
F     0.6555179    6.5276292   -0.0336040 
F     2.6259559    5.6450854    0.2434773 
F     1.6401550    5.5288900   -1.6942345 
H    -0.9767649    4.5936201   -1.1490941 
H    -3.0016296    3.2811853   -0.7515350 
H    -4.7812949    1.9831287   -0.7741660 
H    -3.7990807    0.1942528   -3.6806446 
H    -5.0931257   -1.6298077   -4.7246626 
H    -8.2828634   -1.4928139   -0.1725227 
H    -9.4950060   -3.3874439   -1.1670017 
H    -8.8067656   -4.3121657   -3.3657099 
Ti    4.6482182    0.1254866   -1.7091614 
Cl    2.6707467   -0.7018320   -0.8230684 
Cl    4.1266401    2.3899470   -1.5310894 
C     5.9209150   -1.3629517   -0.3984729 
C     6.8552991   -0.6505554   -1.1982063 
C     6.8992834    0.6888332   -0.6961161 
C     7.6761767    1.8144264   -1.0654395 
C     7.5518798    2.9638641   -0.3247437 
C     6.6644136    3.0418374    0.7847485 
C     5.8906577    1.9734176    1.1627003 
C     5.9951146    0.7724002    0.4272486 
C     5.3633304   -0.4918320    0.5651353 
H     4.6005557   -0.7472937    1.2861933 
H     5.2117224    2.0429242    2.0072688 
H     6.6058521    3.9727541    1.3426478 
H     8.1486311    3.8355786   -0.5797564 
H     8.3721419    1.7607092   -1.8985316 
C     7.7187366   -1.2153080   -2.2874094 
H     7.6020029   -2.3026046   -2.3022974 
H     8.7765976   -1.0104990   -2.0771767 
C     7.3099292   -0.6113460   -3.6413909 
C     5.8174351   -0.4938639   -3.7024231 
C     5.0765068    0.6819576   -3.9651112 
C     3.6915137    0.3864401   -3.9300357 
C     3.5541753   -1.0194638   -3.7617805 
C     2.4214703   -1.8631776   -3.7414608 
C     2.6086635   -3.2096292   -3.5547983 
C     3.9055400   -3.7582057   -3.3685593 
C     5.0278695   -2.9645694   -3.3696542 
C     4.8704556   -1.5704539   -3.5719574 
H     6.0141534   -3.4037216   -3.2508152 
H     4.0071609   -4.8317174   -3.2328845 
H     1.7515396   -3.8770942   -3.5419782 
H     1.4273403   -1.4444528   -3.8681695 
H     2.8829188    1.0950075   -4.0505426 
H     5.5125855    1.6641469   -4.1055641 
H     7.7441336    0.3868322   -3.7598037 
H     7.6840656   -1.2261775   -4.4716572 
H     5.6604715   -2.4070797   -0.5325453 
  117
R,R-[(ebi)TiCl2]*S-L1d
H    -9.6479881   -2.1594713   -0.5300384 
C    -8.9873633   -1.6594108    0.1745472 
C    -9.4973560   -1.0220586    1.2821895 
C    -8.6291934   -0.3800076    2.1896743 
C    -7.2700373   -0.3736532    1.9751310 
C    -6.7137494   -1.0149312    0.8391293 
C    -7.5943766   -1.6768910   -0.0728949 
C    -7.0439306   -2.3083593   -1.2153720 
C    -5.6927459   -2.3262192   -1.4338052 
C    -4.8125404   -1.7129329   -0.5078347 
C    -5.3088794   -1.0332214    0.5936042 
C    -4.4047521   -0.3092378    1.5278333 
C    -4.1743450    1.0508709    1.3609925 
C    -3.4196240    1.7849307    2.3128699 
C    -2.8486957    1.1388885    3.3796998 
C    -3.0092655   -0.2564453    3.5602689 
C    -2.4076945   -0.9395063    4.6445903 
C    -2.5964682   -2.2916127    4.8098104 
C    -3.4002332   -3.0128672    3.9002319 
C    -4.0014732   -2.3782455    2.8385465 
C    -3.8181823   -0.9879502    2.6339265 
H    -4.6165645   -2.9402694    2.1411553 
H    -3.5445693   -4.0807556    4.0411319 
H    -2.1298146   -2.8103025    5.6428838 
H    -1.7936289   -0.3735528    5.3417355 
H    -2.2792276    1.7024573    4.1154434 
H    -3.3259402    2.8632705    2.2108691 
N    -4.7737027    1.7135210    0.2580914 
C    -4.1919749    2.5575493   -0.6488021 
S    -5.1100675    3.1369021   -1.9395134 
N    -2.8654368    2.8127828   -0.4355171 
C    -1.9738596    3.6505467   -1.1216225 
C    -0.6120038    3.3502410   -0.9853128 
C     0.3413131    4.1358138   -1.6162059 
C    -0.0190096    5.2243709   -2.4064977 
C    -1.3724060    5.5218667   -2.5064828 
C    -2.3539993    4.7703731   -1.8643594 
H    -3.3967242    5.0496285   -1.9472779 
C    -1.8299040    6.7061894   -3.3116348 
F    -2.3680089    7.6710412   -2.5197028 
F    -2.7903126    6.3644482   -4.2055691 
F    -0.8272928    7.2806574   -4.0088806 
H     0.7308382    5.8224110   -2.9144502 
C     1.7876354    3.7527600   -1.4874428 
F     2.1402548    2.8139938   -2.4079915 
F     2.0673799    3.2297029   -0.2734735 
F     2.6157639    4.8057223   -1.6724838 
H    -0.3021888    2.4960665   -0.3877444 
H    -2.4075377    2.1978062    0.2299224 
H    -5.6982153    1.4036896   -0.0226579 
N    -3.4233591   -1.7006222   -0.7370938 
C    -2.6411534   -2.7381400   -1.1852599 
S    -3.1763319   -4.3233931   -1.3449774 
N    -1.3764866   -2.3024351   -1.4869036 
C    -0.2231102   -3.0386874   -1.7899438 
C     0.0397975   -4.3133677   -1.2743230 
C     1.2305971   -4.9429148   -1.6113849 
C     2.1854762   -4.3391698   -2.4292619 
C     1.9185152   -3.0585373   -2.8944302 
C     0.7286576   -2.4045527   -2.5901043 
H     0.5397196   -1.3989348   -2.9616871 
C     2.9105902   -2.3359490   -3.7579192 
F     4.0522955   -3.0338613   -3.9400279 
F     3.2604839   -1.1355412   -3.2289146 
F     2.4058776   -2.0745933   -4.9934532 
H     3.1099563   -4.8508600   -2.6790701 
C     1.4986927   -6.3359643   -1.1186622 
F     1.2751237   -7.2592151   -2.0942421 
F     0.7175535   -6.6817058   -0.0721818 
F     2.7854756   -6.4987662   -0.7271281 
H    -0.6685894   -4.7916362   -0.6114836 
H    -1.2746472   -1.3038384   -1.6427992 
H    -2.9233658   -0.9163868   -0.3301783 
H    -5.2865451   -2.7943100   -2.3219302 
H    -7.7144370   -2.7735133   -1.9341063 
H    -6.6120024    0.1198057    2.6852999 
H    -9.0384802    0.1139168    3.0668420 
H   -10.5685796   -1.0106653    1.4644967 
Ti    3.9676296   -0.0016230    1.9856564 
Cl    4.5536812   -2.2497715    2.0791102 
Cl    2.1029441   -0.3198708    0.5904048 
C     3.8786674   -0.3468489    4.3194465 
C     4.3381685    0.9771110    4.1270102 
C     3.2135919    1.7503435    3.6591406 
C     3.0384037    3.1356220    3.4183180 
C     1.7964851    3.5843220    3.0354405 
C     0.7059661    2.6907831    2.8637523 
C     0.8466645    1.3430141    3.0837613 
C     2.1024077    0.8520659    3.5073648 
C     2.5456010   -0.4586390    3.8594182 
H     1.9500963   -1.3623581    3.8297846 
H     0.0114624    0.6607339    2.9560900 
H    -0.2577057    3.0934029    2.5605526 
H     1.6384947    4.6457482    2.8640450 
H     3.8583427    3.8341577    3.5592178 
C     5.7246828    1.4820829    4.3953068 
H     5.7379436    2.1490535    5.2686259 
H     6.3630086    0.6243514    4.6348390 
C     6.2628101    2.2081539    3.1469916 
C     5.8295478    1.4961446    1.8960887 
C     4.8333901    1.9360936    0.9787735 
C     4.7396122    1.0228523   -0.0924848 
C     5.7360774    0.0254255    0.0970337 
C     6.1365018   -1.0782387   -0.6873054 
C     7.1851711   -1.8470845   -0.2479393 
C     7.8611767   -1.5546175    0.9698818 
C     7.4904314   -0.4976421    1.7644170 
C     6.4134596    0.3141194    1.3395015 
H     8.0167697   -0.2814442    2.6907274 
H     8.6945236   -2.1852209    1.2683848 
H     7.5185523   -2.6939852   -0.8417230 
H     5.6260309   -1.2998874   -1.6203823 
H     4.0483534    1.0825003   -0.9203911 
H     4.2309088    2.8272427    1.1004501 
H     5.8877294    3.2350810    3.1133219 
H     7.3573282    2.2694616    3.1872009 
H     4.4938298   -1.1595531    4.6849253 
  129
R,R-[(ebthi)TiCl2]*R,R-L2e
C     2.7178322   -2.8807253    0.6084566 
C     3.7769577   -3.1080001   -0.4532684 
C     5.0260874   -3.6819743   -0.2591591 
C     5.8792716   -3.8416830   -1.3545372 
C     5.4807167   -3.4276948   -2.6225107 
C     4.2274914   -2.8418756   -2.8148963 
C     3.3806166   -2.6851100   -1.7281745 
C     1.9890858   -2.0830085   -1.7606586 
C     1.0615621   -3.1200085   -1.1644933 
C    -0.0277573   -3.7031281   -1.7962242 
C    -0.7125262   -4.7347982   -1.1528045 
C    -0.3272759   -5.1544889    0.1183983 
C     0.7582539   -4.5554361    0.7606945 
C     1.4560671   -3.5487488    0.1087211 
H     1.0679711   -4.8871514    1.7490128 
H    -0.8650323   -5.9623985    0.6090367 
H    -1.5478031   -5.2174871   -1.6517408 
H    -0.3281551   -3.3748270   -2.7885237 
H     1.6917349   -1.7666682   -2.7645210 
C     2.0480293   -0.8644202   -0.7984331 
N     0.7894476   -0.1131389   -0.8077134 
C     0.7891476    1.2127574   -0.7237880 
C    -0.1856092    2.2384976   -0.6604315 
N    -1.5331487    2.1563665   -0.6356651 
C    -2.4658148    3.2017972   -0.5931264 
C    -2.0813403    4.5441042   -0.5990963 
C    -3.0557054    5.5318077   -0.5602667 
C    -4.4129454    5.2336132   -0.5083461 
C    -4.7750963    3.8900356   -0.5060225 
C    -3.8262567    2.8731010   -0.5528645 
H    -4.1447234    1.8315962   -0.5691138 
C    -6.2299050    3.5109203   -0.4700032 
F    -7.0387568    4.5831688   -0.3236333 
F    -6.6136776    2.8814371   -1.6069962 
F    -6.5050697    2.6688840    0.5580867 
H    -5.1609763    6.0181622   -0.4743774 
C    -2.5887679    6.9608237   -0.5494681 
F    -3.5972820    7.8391603   -0.7328922 
F    -1.6720398    7.1969016   -1.5199236 
F    -1.9928198    7.2810324    0.6287688 
H    -1.0299304    4.8185073   -0.6293931 
H    -1.9336640    1.2199728   -0.6711097 
C     0.8644857    3.2910710   -0.6018153 
O     0.9325200    4.5063519   -0.5157114 
C     1.8876888    2.1932826   -0.6806134 
O     3.1087232    2.1464366   -0.6815530 
H    -0.0785702   -0.6357382   -0.7271170 
H     2.8235906   -0.1811660   -1.1537908 
C     2.4416029   -1.3522350    0.6410234 
N     3.6261656   -0.6567347    1.1479580 
C     3.5590937    0.4552617    1.8721018 
C     4.4871314    1.3686012    2.4142576 
N     5.8195138    1.5483210    2.3536085 
C     6.6379607    1.1127090    1.3030040 
C     6.1172253    0.9549627    0.0144316 
C     6.9579828    0.5295977   -1.0096141 
C     8.3065610    0.2773172   -0.7921018 
C     8.8074540    0.4705437    0.4954292 
C     7.9976302    0.8804378    1.5456599 
H     8.3992358    1.0171897    2.5461950 
C    10.2591870    0.1667322    0.7353860 
F    10.4866046   -1.1747288    0.7603696 
F    11.0485368    0.6690572   -0.2447093 
F    10.7111932    0.6622522    1.9065595 
H     8.9552793   -0.0442158   -1.6025822 
C     6.4202777    0.4530117   -2.4112604 
F     7.0195909   -0.5160493   -3.1377844 
F     6.6266206    1.6210567   -3.0793686 
F     5.0906478    0.2199127   -2.4412450 
H     5.0845119    1.2160509   -0.1989725 
H     6.2383354    2.1437861    3.0642277 
C     3.4440720    2.1068550    3.1401146 
O     3.4271392    3.0430278    3.9190056 
C     2.4239232    1.1815086    2.4905377 
O     1.2089817    1.0915898    2.4350976 
H     4.5288590   -0.9933984    0.8296889 
H     1.6153288   -1.1403886    1.3275617 
H     3.9192240   -2.5084374   -3.8030247 
H     6.1501406   -3.5557820   -3.4685536 
H     6.8564366   -4.2960849   -1.2151111 
H     5.3301091   -4.0122726    0.7318569 
H     3.0197899   -3.2383554    1.5971122 
H    -4.5046084   -5.1978699    2.3030283 
C    -5.4314795   -4.7694821    1.9125590 
C    -5.1846605   -4.2165589    0.5422575 
C    -3.9341792   -4.0812998   -0.1133664 
C    -4.1674001   -3.5605575   -1.4179171 
C    -5.5507308   -3.3483264   -1.5621327 
C    -6.1799058   -3.7080240   -0.3346811 
C    -7.6702916   -3.7037598   -0.1671710 
H    -7.9719164   -4.5052853    0.5186358 
C    -8.3350292   -3.8766079   -1.5418610 
C    -7.8182164   -2.8249731   -2.5273731 
H    -8.3617938   -2.8938863   -3.4764242 
C    -6.3126067   -2.9808126   -2.7963496 
H    -5.9034480   -2.0713783   -3.2506795 
H    -6.1536478   -3.7932736   -3.5211296 
H    -8.0134341   -1.8287385   -2.1146012 
H    -9.4228903   -3.7970124   -1.4370424 
H    -8.1191744   -4.8844048   -1.9244232 
H    -8.0107908   -2.7586692    0.2782264 
Ti   -4.6098419   -1.8998199    0.2580868 
Cl   -5.8822644   -0.3540325   -0.9669434 
Cl   -2.5243948   -1.1293721   -0.6577962 
C    -5.8361595   -1.1555278    2.0966669 
C    -4.8172042   -0.1764110    1.9469526 
C    -3.5831451   -0.7685402    2.2821503 
C    -3.8203618   -2.1460420    2.5658170 
C    -5.2295272   -2.3668758    2.5098547 
C    -5.9460962   -3.6453931    2.8265306 
H    -5.8080120   -3.9064318    3.8841396 
H    -7.0190555   -3.4912804    2.6709612 
C    -2.7398065   -3.0601991    3.0684524 
C    -1.3561661   -2.4143745    2.9193955 
C    -1.3706665   -0.9630986    3.4012780 
H    -0.3601423   -0.5446736    3.4109268 
H    -1.7553818   -0.9247067    4.4305644 
C    -2.2553693   -0.1091164    2.4832952 
H    -2.4118457    0.8932340    2.9001004 
H    -1.7373960    0.0290778    1.5260124 
H    -0.6202402   -3.0033143    3.4789298 
H    -1.0527894   -2.4436167    1.8633451 
H    -2.7581209   -4.0338803    2.5680718 
H    -2.9375998   -3.2631484    4.1328907 
H    -4.9667475    0.8524977    1.6488462 
H    -6.8961046   -1.0059946    1.9248483 
H    -3.4140472   -3.3562944   -2.1665680 
H    -2.9685294   -4.3425968    0.2994639 
H    -6.1624024   -5.5867600    1.8594937 
  129
R,R-[(ebthi)TiCl2]*S,S-L2e
C    -5.1626986    1.1176753   -0.3976289 
C    -5.0403242    0.0825528   -1.4941774 
C    -5.4295655   -1.2470167   -1.4038789 
C    -5.3024750   -2.0709462   -2.5255792 
C    -4.7780536   -1.5679935   -3.7137265 
C    -4.3929713   -0.2282509   -3.8047615 
C    -4.5385721    0.5963428   -2.6966091 
C    -4.2867976    2.0886232   -2.6509329 
C    -5.5683986    2.7400299   -2.1713873 
C    -6.2532083    3.7608974   -2.8141488 
C    -7.4180142    4.2692421   -2.2333844 
C    -7.8816298    3.7612114   -1.0220576 
C    -7.1853025    2.7390248   -0.3711255 
C    -6.0292052    2.2331530   -0.9500324 
H    -7.5423839    2.3417653    0.5763965 
H    -8.7898071    4.1611620   -0.5792834 
H    -7.9633019    5.0657142   -2.7329091 
H    -5.8881468    4.1567116   -3.7590824 
H    -3.9387881    2.4963344   -3.6044181 
C    -3.2591134    2.3853826   -1.5241451 
N    -1.9100797    1.9751097   -1.9068708 
C    -0.8521509    2.7359896   -1.6513320 
C     0.5376841    2.6035650   -1.8463145 
N     1.2196411    1.5980411   -2.4345232 
C     2.6038559    1.4054557   -2.4968897 
C     3.5076568    2.2494814   -1.8526264 
C     4.8677107    1.9723007   -1.9333661 
C     5.3580620    0.8743324   -2.6285883 
C     4.4337966    0.0454496   -3.2634841 
C     3.0716682    0.2964421   -3.2124354 
H     2.3694567   -0.3530724   -3.7277727 
C     4.9378645   -1.1844541   -3.9616495 
F     4.0383362   -1.6928764   -4.8355145 
F     6.0755197   -0.9464296   -4.6541791 
F     5.2231914   -2.1750856   -3.0755718 
H     6.4220184    0.6615929   -2.6721061 
C     5.8148809    2.9275499   -1.2582807 
F     5.9756374    4.0650209   -1.9874662 
F     7.0445417    2.3986152   -1.0830581 
F     5.3653802    3.3160353   -0.0436400 
H     3.1585544    3.1203664   -1.3047972 
H     0.6632602    0.8881692   -2.8985837 
C     0.8077793    3.9157678   -1.2028247 
O     1.7747512    4.6032050   -0.9275735 
C    -0.6891493    4.0591226   -1.0097517 
O    -1.4347926    4.8974417   -0.5386596 
H    -1.7884222    1.0400750   -2.2847996 
H    -3.2293910    3.4671138   -1.3637116 
C    -3.7316207    1.6992867   -0.1929129 
N    -3.7208971    2.6323434    0.9258248 
C    -2.6758164    2.9353644    1.6897796 
C    -1.3590695    2.4994907    1.9466253 
N    -0.5429275    1.5421218    1.4513224 
C     0.6631976    1.1484540    2.0649264 
C     0.8084072    1.2019954    3.4530322 
C     2.0078251    0.7932381    4.0201208 
C     3.0551016    0.3000711    3.2475345 
C     2.8703437    0.2161548    1.8723202 
C     1.6960454    0.6482727    1.2703672 
H     1.5632510    0.5631232    0.1974175 
C     3.9823359   -0.3583068    1.0428579 
F     5.0278838    0.5067833    0.9366800 
F     3.5924872   -0.6599747   -0.2131129 
F     4.4873244   -1.4906901    1.5886960 
H     3.9818177   -0.0320175    3.7087180 
C     2.2049654    0.8759986    5.5063797 
F     2.7334310   -0.2685665    6.0092217 
F     1.0553157    1.1071558    6.1754839 
F     3.0645406    1.8737569    5.8412192 
H    -0.0113163    1.5324645    4.0791654 
H    -0.8029437    1.0178258    0.6198817 
C    -1.1210299    3.6018981    2.9086545 
O    -0.1676377    4.0172549    3.5414768 
C    -2.5573199    4.0289185    2.6809833 
O    -3.3064524    4.9045485    3.0680807 
H    -4.4803862    3.3109380    0.9564227 
H    -3.0560342    0.8662506    0.0399292 
H    -4.0063766    0.1726104   -4.7389500 
H    -4.6796544   -2.2177407   -4.5793405 
H    -5.6273854   -3.1069944   -2.4738441 
H    -5.8504774   -1.6312184   -0.4769378 
H    -5.5438071    0.6999634    0.5389288 
H    -3.4950638   -5.9659035   -1.1617060 
C    -3.1872720   -5.0225058   -0.6911613 
C    -1.7075109   -4.8146743   -0.8089967 
C    -1.0203594   -4.0217291   -1.7568137 
C     0.3735210   -4.0836088   -1.4654057 
C     0.5485453   -4.9389035   -0.3584075 
C    -0.7271324   -5.3771769    0.0691271 
H    -0.9199595   -6.0654605    0.8820405 
Ti   -0.7656554   -3.1255707    0.5437073 
Cl    1.2608957   -2.7949097    1.6345506 
Cl   -0.6927550   -1.0484566   -0.7219439 
C    -2.9384281   -2.4936317    1.0087065 
C    -2.1638463   -1.6946010    1.8973107 
C    -1.6091278   -2.5315325    2.8796840 
C    -1.9973346   -3.8709961    2.5771425 
C    -2.8692185   -3.8386270    1.4524940 
C    -3.5542103   -5.0035977    0.8008416 
H    -3.2317332   -5.9337954    1.2793920 
H    -4.6403601   -4.9318308    0.9355983 
C    -1.6621922   -5.0242802    3.4744632 
C    -0.5623369   -4.6429510    4.4744209 
C    -0.8583469   -3.2912585    5.1310999 
H    -0.1305449   -3.0831088    5.9231480 
H    -1.8483272   -3.3318857    5.6072904 
C    -0.8286896   -2.1551713    4.0971312 
H    -1.2436615   -1.2308049    4.5177864 
H     0.2102822   -1.9335089    3.8188958 
H     0.4026779   -4.5873576    3.9536764 
H    -0.4774357   -5.4264355    5.2358817 
H    -1.3783036   -5.9147661    2.9023442 
H    -2.5760024   -5.2949304    4.0264258 
H    -2.0322299   -0.6230667    1.8484329 
H    -3.4878999   -2.1340235    0.1474352 
H     1.4936361   -5.1905319    0.1038037 
C     1.4012801   -3.4338871   -2.3362871 
C     0.8583333   -3.3707609   -3.7728098 
C    -0.4945486   -2.6548135   -3.8132961 
H    -0.3569097   -1.6383065   -3.4287875 
H    -0.8438801   -2.5625868   -4.8482724 
C    -1.5783330   -3.3605260   -2.9783140 
H    -2.0544244   -4.1490656   -3.5801923 
H    -2.3756952   -2.6530622   -2.7202001 
H     0.7560813   -4.3919612   -4.1654801 
H     1.5735420   -2.8501749   -4.4192316 
H     1.6204035   -2.4177271   -1.9781403 
H     2.3397588   -3.9980338   -2.2910351 
H    -3.7105221   -4.2172631   -1.2196341 
  121
R,R-[(ebi)TiCl2]*R,R-L2e
C    -2.6429269    2.6565865   -0.3240743 
C    -3.9831961    2.6518563   -1.0328839 
C    -5.2141651    2.9577743   -0.4671299 
C    -6.3648915    2.8822653   -1.2568555 
C    -6.2768988    2.5005957   -2.5927784 
C    -5.0394666    2.1848321   -3.1585471 
C    -3.8970864    2.2624651   -2.3754579 
C    -2.4860477    1.9454414   -2.8244772 
C    -1.6249835    3.1435318   -2.4859402 
C    -0.8284322    3.8599150   -3.3695873 
C    -0.1212023    4.9701492   -2.9019490 
C    -0.2071504    5.3453494   -1.5632693 
C    -0.9921229    4.6123127   -0.6708703 
C    -1.7045704    3.5178636   -1.1393989 
H    -1.0544116    4.8983156    0.3764565 
H     0.3354772    6.2190007   -1.2109530 
H     0.4932852    5.5468196   -3.5884231 
H    -0.7688913    3.5659865   -4.4152995 
H    -2.4346609    1.6631326   -3.8801055 
C    -2.0089060    0.7730733   -1.9214890 
N    -0.6492702    0.3665834   -2.2752310 
C    -0.2630653   -0.8977377   -2.1546416 
C     0.9796538   -1.5615867   -2.1801084 
N     2.2129237   -1.0272537   -2.2962064 
C     3.4533334   -1.6304929   -2.0932879 
C     3.6037205   -3.0033778   -1.8816610 
C     4.8783678   -3.5178998   -1.6788603 
C     6.0143406   -2.7134702   -1.6757702 
C     5.8382759   -1.3501056   -1.8990354 
C     4.5807660   -0.7995400   -2.1045100 
H     4.4645713    0.2672613   -2.2794994 
C     7.0288019   -0.4360824   -1.8621017 
F     6.8933414    0.6190024   -2.6986199 
F     8.1747670   -1.0669845   -2.1959195 
F     7.2193035    0.0824012   -0.6153186 
H     7.0015972   -3.1350253   -1.5144015 
C     5.0171740   -4.9891270   -1.3996762 
F     6.2290439   -5.4687087   -1.7600237 
F     4.0864246   -5.7227897   -2.0493435 
F     4.8711447   -5.2573867   -0.0746187 
H     2.7353158   -3.6577559   -1.8774145 
H     2.2503222   -0.0175353   -2.3869411 
C     0.3425012   -2.8797861   -1.9579584 
O     0.6935398   -4.0420786   -1.8310487 
C    -0.9862228   -2.1558881   -1.9032190 
O    -2.1453991   -2.4670567   -1.6755828 
H     0.0541191    1.0989131   -2.3038878 
H    -2.6550922   -0.0934098   -2.0859271 
C    -2.1079098    1.1979309   -0.4124796 
N    -3.0026090    0.3160169    0.3390416 
C    -2.5877633   -0.7553008    1.0017088 
C    -3.2096050   -1.7693332    1.7572800 
N    -4.4887611   -2.1079817    2.0129268 
C    -5.5505771   -1.8276973    1.1416902 
C    -5.3266631   -1.7262999   -0.2379152 
C    -6.3969361   -1.4506779   -1.0806811 
C    -7.6898203   -1.2831368   -0.5930896 
C    -7.8899032   -1.4158407    0.7784895 
C    -6.8432201   -1.6867253    1.6528182 
H    -7.0167343   -1.7787240    2.7229852 
C    -9.2584762   -1.2059628    1.3623754 
F    -9.3466174   -0.0078765    2.0022231 
F    -9.5687036   -2.1537241    2.2794703 
F   -10.2325210   -1.2205883    0.4283383 
H    -8.5152642   -1.0688682   -1.2642935 
C    -6.1707131   -1.4576054   -2.5667741 
F    -4.9227335   -1.0634254   -2.9014752 
F    -6.3313939   -2.7099953   -3.0771626 
F    -7.0396286   -0.6603849   -3.2254416 
H    -4.3375301   -1.9097093   -0.6505546 
H    -4.6673284   -2.7230788    2.8024219 
C    -1.9262597   -2.3502792    2.1705892 
O    -1.5726854   -3.2503483    2.9129295 
C    -1.2474559   -1.3331232    1.2587467 
O    -0.1270934   -1.1327900    0.8300779 
H    -3.9943282    0.5256032    0.2973367 
H    -1.1135763    1.1398739    0.0447500 
H    -4.9716372    1.8727782   -4.1981333 
H    -7.1762633    2.4404877   -3.1995091 
H    -7.3323357    3.1234846   -0.8247243 
H    -5.2780277    3.2568904    0.5769529 
H    -2.7104553    2.9785251    0.7193698 
H     5.1964848    2.6249616    4.7312061 
C     5.5707799    2.6083195    3.7029824 
C     4.5286875    3.1965090    2.8012065 
C     3.2894966    3.7609124    3.1919856 
C     2.6007678    4.2265739    2.0456210 
C     3.4595793    4.0559187    0.9251002 
C     3.3287824    4.4181236   -0.4330095 
C     4.3515230    4.1159420   -1.2968635 
C     5.5152749    3.4294616   -0.8565930 
C     5.6693554    3.0492096    0.4552373 
C     4.6409822    3.3681751    1.3779251 
Ti    2.7728350    1.7933506    2.0024767 
Cl    1.9655808    1.6256109   -0.1966584 
Cl    0.6951866    1.9452832    3.0496260 
C     2.9537191   -0.6304390    1.6643968 
C     4.2220132   -0.0074925    1.5926437 
C     4.5766986    0.4984009    2.8710240 
C     3.5129141    0.1520622    3.7663730 
C     3.3449894    0.3563356    5.1586857 
C     2.2446705   -0.1941973    5.7693565 
C     1.2896622   -0.9516999    5.0365982 
C     1.4148594   -1.1522898    3.6847851 
C     2.5297897   -0.5955886    3.0207308 
H     0.6862767   -1.7339455    3.1316606 
H     0.4472512   -1.3879979    5.5672374 
H     2.1047995   -0.0683861    6.8397935 
H     4.0847803    0.9052306    5.7348219 
C     5.8618837    1.1654129    3.2596309 
H     6.3500622    0.6021794    4.0658475 
H     6.5455216    1.1544208    2.4060792 
H     4.8203013    0.1080392    0.6962387 
H     2.3977522   -1.0624136    0.8457525 
H     6.5790384    2.5527818    0.7800580 
H     6.3042077    3.2161806   -1.5725389 
H     4.2751835    4.4012571   -2.3430531 
H     2.4277946    4.9134302   -0.7803073 
H     1.6131173    4.6675283    2.0305651 
H     2.9123974    3.7750232    4.2085663 
H     6.4849085    3.2172030    3.6817870 
  121
R,R-[(ebi)TiCl2]*S,S-L2e
C    -4.7854176   -0.4481430   -1.6004825 
C    -5.7118742    0.5470069   -2.2678230 
C    -7.0869506    0.4208788   -2.4101555 
C    -7.8014227    1.4466225   -3.0347670 
C    -7.1433019    2.5847991   -3.4964780 
C    -5.7611456    2.7165604   -3.3393167 
C    -5.0510272    1.6922900   -2.7278006 
C    -3.5612786    1.6696569   -2.4669140 
C    -3.0251818    0.3872770   -3.0586005 
C    -2.0314429    0.2801245   -4.0213888 
C    -1.7125747   -0.9806289   -4.5310991 
C    -2.3598322   -2.1189583   -4.0547238 
C    -3.3415735   -2.0126652   -3.0662567 
C    -3.6804874   -0.7556253   -2.5829649 
H    -3.8563752   -2.8985503   -2.7008015 
H    -2.1149092   -3.0955126   -4.4658565 
H    -0.9679361   -1.0690219   -5.3183876 
H    -1.5300840    1.1716781   -4.3919916 
H    -3.0533939    2.5636786   -2.8410076 
C    -3.4011814    1.5713719   -0.9147917 
N    -1.9860953    1.5608707   -0.5198977 
C    -1.3251612    2.7088502   -0.3771350 
C    -0.0062374    3.0727015   -0.0386258 
N     1.0623012    2.3039106    0.2453465 
C     2.3645511    2.7153366    0.5537114 
C     2.8374550    3.9944294    0.2708359 
C     4.1580852    4.3121770    0.5824033 
C     5.0221998    3.3915822    1.1582098 
C     4.5288060    2.1104401    1.4128039 
C     3.2218886    1.7609929    1.1190281 
H     2.8658635    0.7515159    1.3025320 
C     5.4668108    1.1052903    2.0168208 
F     6.5492973    0.8970270    1.2197068 
F     4.8903521   -0.0927652    2.2236416 
F     5.9506918    1.5315260    3.2120203 
H     6.0501003    3.6502719    1.3971987 
C     4.6289694    5.7054526    0.2702943 
F     4.0298884    6.6268850    1.0663603 
F     4.3389550    6.0556352   -1.0081254 
F     5.9609850    5.8520554    0.4295414 
H     2.1906397    4.7359520   -0.1857002 
H     0.9426642    1.2954069    0.1820602 
C    -0.3556880    4.5155999   -0.0078698 
O     0.2000528    5.5651965    0.2610264 
C    -1.7632611    4.1209795   -0.4092240 
O    -2.8083012    4.7067274   -0.6256771 
H    -1.4682230    0.6933081   -0.6210466 
H    -3.8496909    2.4647233   -0.4709483 
C    -4.1411575    0.3129064   -0.3900487 
N    -5.1929654    0.6835590    0.5700233 
C    -5.6874469   -0.2023363    1.4424287 
C    -5.1830496   -1.2268025    2.2676646 
N    -3.9737002   -1.7069457    2.6228125 
C    -2.8203111   -0.9291174    2.7904517 
C    -2.8833245    0.4664237    2.8412590 
C    -1.7145207    1.1903467    3.0566533 
C    -0.4865851    0.5668882    3.2387244 
C    -0.4529780   -0.8267412    3.2020930 
C    -1.5951786   -1.5808072    2.9786434 
H    -1.5555577   -2.6670173    2.9663977 
C     0.8413700   -1.5269388    3.5035319 
F     1.9132668   -0.8351871    3.0657102 
F     0.8978534   -2.7628104    2.9664019 
F     1.0055182   -1.6817914    4.8493118 
H     0.4118525    1.1440118    3.4351664 
C    -1.8208271    2.6818547    3.2083420 
F    -2.2097544    3.0220991    4.4653756 
F    -2.7350540    3.2178729    2.3650456 
F    -0.6465667    3.3098994    2.9812395 
H    -3.8321564    0.9868010    2.7619276 
H    -3.9699940   -2.6233966    3.0653555 
C    -6.5318686   -1.6455335    2.6922437 
O    -6.9838013   -2.5584675    3.3549405 
C    -7.0802916   -0.4663152    1.8830923 
O    -8.1560594    0.0609331    1.6916307 
H    -5.8862117    1.3328728    0.2015331 
H    -3.4398285   -0.3617131    0.1141560 
H    -5.2449193    3.6073178   -3.6900397 
H    -7.7082094    3.3781718   -3.9787291 
H    -8.8778160    1.3565617   -3.1548984 
H    -7.5980796   -0.4639743   -2.0371827 
H    -5.3053720   -1.3453785   -1.2503570 
H     0.0974111   -5.0965157   -4.2062288 
C     1.0273496   -4.7092245   -3.7720365 
C     0.9131852   -4.6256791   -2.2775487 
C     0.0178130   -3.7981764   -1.5586379 
C     0.2322224   -3.9679125   -0.1665547 
C     1.2140146   -4.9798256    0.0041687 
C     1.7547330   -5.5969430    1.1556779 
C     2.7126370   -6.5641152    0.9881706 
C     3.1791439   -6.9343601   -0.3046995 
C     2.6830713   -6.3497724   -1.4438376 
C     1.6743709   -5.3620057   -1.3068897 
Ti    2.1301183   -2.8785651   -1.1675567 
Cl    0.8695139   -0.9706750   -0.4786047 
Cl    3.4988355   -2.9457951    0.7045625 
C     3.5405893   -3.4360704   -2.9464324 
C     2.4352784   -2.7126980   -3.4890528 
C     2.6254276   -1.3369030   -3.1409595 
C     1.9262108   -0.1622958   -3.4935354 
C     2.3872078    1.0409947   -3.0166520 
C     3.5267512    1.1179694   -2.1700826 
C     4.2156996   -0.0077867   -1.7898687 
C     3.7872577   -1.2559100   -2.2921090 
C     4.3325091   -2.5691679   -2.1727118 
H     5.2138924   -2.8423513   -1.6083155 
H     5.0938997    0.0512778   -1.1527257 
H     3.8625318    2.0942727   -1.8322803 
H     1.8798399    1.9615188   -3.2948796 
H     1.0503667   -0.2102706   -4.1332736 
C     1.3454354   -3.3110336   -4.3257603 
H     0.4551621   -2.6762496   -4.2629753 
H     1.6315932   -3.3598771   -5.3855356 
H     3.7332425   -4.4918022   -3.0883439 
H     3.0309786   -6.6530242   -2.4281998 
H     3.9384888   -7.7076998   -0.3850488 
H     3.1321259   -7.0628112    1.8579024 
H     1.4111781   -5.3102231    2.1449525 
H    -0.2831435   -3.4412271    0.6238146 
H    -0.6831783   -3.1010910   -2.0040639 
H     1.8249157   -5.4101359   -4.0382638 
  123
R,R-[(ebthi)TiCl2]*R,R-L2d-Me
C    -0.8790126   -2.3401909    3.6805780 
H     0.1956960   -2.4529449    3.8606488 
H    -1.0407963   -2.5128285    2.6069802 
C    -1.2910328   -0.8989222    4.0131245 
N    -0.4648733    0.0774128    3.2860588 
C    -0.4448480    0.2377886    1.9703245 
C     0.3994714    1.0091518    1.1268048 
N     1.4425782    1.7752035    1.4688941 
C     2.2702215    2.5462533    0.6399735 
C     1.9956792    2.7631019   -0.7065532 
C     2.8710119    3.5255157   -1.4692154 
C     4.0333678    4.1127231   -0.9384309 
C     4.2751259    3.8629093    0.4239704 
C     3.4148102    3.1017459    1.2065060 
H     3.6346989    2.9243876    2.2548850 
C     5.4931143    4.4431465    1.0936941 
F     5.4112369    5.7972533    1.2152930 
F     6.6373215    4.1842898    0.4138858 
F     5.6759231    3.9617792    2.3443914 
C     4.9769278    4.9346155   -1.7812294 
H     4.4611977    5.4237459   -2.6066498 
H     5.7603236    4.2962654   -2.2067542 
H     5.4665617    5.7128598   -1.1954356 
C     2.5370189    3.6996970   -2.9295978 
F     2.2343157    4.9915292   -3.2374695 
F     3.5686931    3.3391749   -3.7359460 
F     1.4755733    2.9612885   -3.3122147 
H     1.1301216    2.3008392   -1.1693293 
H     1.7139019    1.7637149    2.4481275 
C    -0.3342982    0.5731739   -0.0853790 
O    -0.2852283    0.7576507   -1.2907468 
C    -1.2239331   -0.2316523    0.8171696 
O    -2.1940750   -0.9707343    0.6329074 
H     0.2383616    0.5543793    3.8373059 
H    -1.0966653   -0.7020533    5.0756920 
C    -2.7965137   -0.7120908    3.7676397 
N    -3.2086503    0.6636814    4.0496548 
C    -4.1199528    1.3383110    3.3629680 
C    -4.8108992    1.2255496    2.1314990 
N    -4.7271775    0.3267845    1.1278055 
C    -5.5626624    0.2227495    0.0096880 
C    -6.8646691    0.7168710   -0.0156009 
C    -7.6379403    0.5520399   -1.1604738 
C    -7.1776521   -0.1274396   -2.3034153 
C    -5.8640834   -0.6258832   -2.2289818 
C    -5.0686989   -0.4563859   -1.1042943 
H    -4.0565563   -0.8468081   -1.0810153 
C    -5.2654574   -1.3733422   -3.3937320 
F    -3.9598224   -1.6668445   -3.2053854 
F    -5.3394337   -0.6690154   -4.5505366 
F    -5.8941563   -2.5597153   -3.6168355 
C    -8.0228270   -0.2840517   -3.5433300 
H    -7.8493631    0.5563244   -4.2255460 
H    -7.7838439   -1.2010937   -4.0820493 
H    -9.0873737   -0.3074348   -3.3117419 
C    -9.0320629    1.1280645   -1.1396021 
F    -9.9887246    0.1607144   -1.1929164 
F    -9.2821878    1.8455260   -0.0247297 
F    -9.2565611    1.9570043   -2.1908607 
H    -7.2706270    1.2319388    0.8455614 
H    -3.8955912   -0.2638314    1.0865935 
C    -5.5266674    2.5046115    2.3514968 
O    -6.3287758    3.1895202    1.7388823 
C    -4.7900357    2.6181427    3.6724003 
O    -4.7179752    3.4215684    4.5858287 
H    -2.9532773    1.0511124    4.9554919 
H    -2.9859736   -0.9189576    2.7102433 
C    -3.5960512   -1.7179406    4.6080235 
C    -3.1849437   -3.1554929    4.2840106 
H    -3.4373720   -3.3783027    3.2375727 
H    -3.7575803   -3.8542056    4.9049347 
C    -1.6839956   -3.3516111    4.4971616 
H    -1.3859369   -4.3697681    4.2197078 
H    -1.4482205   -3.2307003    5.5643427 
H    -4.6648658   -1.5647704    4.4146078 
H    -3.4230777   -1.5083405    5.6733470 
H     1.7257731   -1.5022387   -2.4314039 
C     2.1348189   -2.4287297   -2.0520346 
C     1.5170928   -3.2699466   -1.1117859 
C     2.4055740   -4.3548460   -0.8427227 
C     3.5408612   -4.2150947   -1.6817582 
C     3.3928634   -2.9955614   -2.3999298 
H     4.1000938   -2.5846314   -3.1118661 
Ti    3.7098765   -2.3319412   -0.2102042 
Cl    2.3104930   -1.9497474    1.6544308 
Cl    3.6828383   -0.0959990   -0.9422657 
C     5.2260242   -3.7590730    0.7826221 
C     5.2448077   -2.6210723    1.6266272 
C     5.8118753   -1.5474180    0.9127395 
C     6.1834584   -2.0282467   -0.3762376 
C     5.8310443   -3.3962438   -0.4602828 
C     6.0043156   -4.3184171   -1.6292821 
H     6.8740223   -4.9738328   -1.4875106 
H     6.1871802   -3.7340017   -2.5373028 
C     4.7157736   -5.1409523   -1.7810088 
H     4.7034578   -5.6755005   -2.7395014 
H     4.6556970   -5.8982712   -0.9919803 
C     6.9497492   -1.1842326   -1.3480045 
H     7.6324503   -1.8141492   -1.9304662 
C     7.7332972   -0.1117037   -0.5726509 
H     8.2405513    0.5546269   -1.2797535 
C     6.8111041    0.7038108    0.3384828 
H     7.3840880    1.4919361    0.8397576 
C     6.1105562   -0.1635823    1.4025931 
H     5.1861336    0.3268918    1.7338195 
H     6.7523579   -0.2552168    2.2905202 
H     6.0540406    1.1998380   -0.2780162 
H     8.5145337   -0.5997123    0.0270281 
H     6.2711283   -0.6956067   -2.0586535 
H     4.8621056   -2.5774288    2.6361013 
H     4.8569514   -4.7418765    1.0506925 
C     2.0338310   -5.5039163    0.0466511 
C     0.7583606   -5.2056653    0.8502957 
C    -0.3155900   -4.5505488   -0.0236078 
H    -1.2480175   -4.4369833    0.5419923 
H    -0.5377833   -5.2028407   -0.8803825 
C     0.1475881   -3.1751110   -0.5246409 
H    -0.5479355   -2.7670188   -1.2676516 
H     0.1545287   -2.4723114    0.3173007 
H     0.3810688   -6.1385674    1.2849972 
H     0.9995032   -4.5301587    1.6804810 
H     2.8582426   -5.7756024    0.7173608 
H     1.8613889   -6.3828652   -0.5939866 
  123
R,R-[(ebthi)TiCl2]*S,S-L2d-Me
C     2.1766641    5.2221272    1.0750435 
C     2.1637822    6.7071854    0.7089337 
C     1.6225022    6.9144423   -0.7059247 
C     0.2196530    6.3209064   -0.8387228 
H    -0.1648627    6.4470093   -1.8580887 
H    -0.4707482    6.8430844   -0.1602138 
C     0.2274438    4.8327507   -0.4927246 
N    -1.1252800    4.2790047   -0.6121540 
C    -1.3352556    3.0295041   -0.9994210 
C    -2.4604479    2.1726576   -1.0207430 
N    -3.7115340    2.3966720   -0.5763929 
C    -4.8323676    1.5640069   -0.7056034 
C    -4.8299810    0.4111470   -1.4862331 
C    -5.9854807   -0.3559689   -1.5847496 
C    -7.1825594   -0.0180836   -0.9312128 
C    -7.1489506    1.1677410   -0.1740783 
C    -6.0033634    1.9435528   -0.0492446 
H    -6.0098350    2.8465080    0.5535083 
C    -8.3925650    1.6430908    0.5315017 
F    -9.4573130    1.7148560   -0.3089024 
F    -8.2460982    2.8743013    1.0687858 
F    -8.7546670    0.8215942    1.5527974 
C    -8.4347259   -0.8494829   -1.0628236 
H    -8.2063010   -1.8985619   -1.2485470 
H    -9.0460272   -0.8016996   -0.1610246 
H    -9.0456442   -0.4878654   -1.8981141 
C    -5.9252557   -1.5850034   -2.4588686 
F    -4.7498699   -1.6998852   -3.1114340 
F    -6.0893783   -2.7345689   -1.7548027 
F    -6.8952038   -1.5719558   -3.4123941 
H    -3.9262870    0.0930662   -1.9927643 
H    -3.8876124    3.2877654   -0.1192302 
C    -1.6548390    1.0464583   -1.5553931 
O    -1.8257872   -0.1288072   -1.8400532 
C    -0.4591845    1.9700546   -1.5372916 
O     0.7323792    1.8593856   -1.7841605 
H    -1.8827016    4.8162888   -0.1988021 
H     0.8662906    4.2931611   -1.2040236 
C     0.7893097    4.5944798    0.9315410 
N     0.8747185    3.1550705    1.2082043 
C    -0.1449233    2.4499146    1.6875507 
C    -0.4189952    1.0704009    1.8094405 
N     0.3209841   -0.0140936    1.5177581 
C    -0.1506332   -1.3358713    1.4687725 
C    -1.4648008   -1.6205012    1.1114445 
C    -1.8929091   -2.9394060    1.0481432 
C    -1.0406937   -4.0254943    1.3183284 
C     0.2839650   -3.6968707    1.6597994 
C     0.7301135   -2.3811048    1.7361707 
H     1.7575054   -2.1641129    2.0156278 
C     1.2703183   -4.7902680    1.9814931 
F     2.5096058   -4.3177261    2.2250680 
F     1.3889486   -5.6870785    0.9678105 
F     0.9091083   -5.4958364    3.0877834 
C    -1.5066487   -5.4548529    1.1927982 
H    -0.9680376   -6.1208429    1.8662648 
H    -2.5698662   -5.5557031    1.4099621 
H    -1.3408174   -5.8120886    0.1694007 
C    -3.3283749   -3.1788557    0.6519069 
F    -4.0483209   -3.7465881    1.6579649 
F    -3.9690459   -2.0378229    0.3253889 
F    -3.4320675   -4.0058772   -0.4180491 
H    -2.1467124   -0.8187695    0.8655669 
H     1.3208633    0.1231026    1.3666016 
C    -1.7544748    1.3254067    2.3931196 
O    -2.6924704    0.6544745    2.7889150 
C    -1.4508430    2.8080198    2.2813630 
O    -2.0229883    3.8480629    2.5647249 
H     1.6237756    2.6522518    0.7377289 
H     0.0962413    5.0355580    1.6587059 
H     1.6013953    7.9795181   -0.9635328 
H     2.2931372    6.4266104   -1.4280527 
H     3.1768953    7.1160681    0.7980914 
H     1.5342622    7.2551790    1.4243982 
H     2.5320585    5.0726685    2.1012417 
H     2.8735718    4.6885469    0.4106182 
H     7.6319319   -1.1168091    1.1798343 
C     7.2622666   -0.2964948    0.5798187 
C     6.7078435    0.8994493    1.0741811 
C     6.3389633    1.7079522   -0.0420861 
C     6.6698352    1.0077657   -1.2252221 
C     7.2218148   -0.2535731   -0.8361494 
H     7.6004685   -1.0177815   -1.5040575 
Ti    4.9977803   -0.3767964   -0.2702343 
Cl    3.4918704    0.8746172    1.1405151 
Cl    5.0177443   -2.2361455    1.1563624 
C     3.7305360    0.2791633   -2.0924869 
C     4.8451706   -0.3963706   -2.6561249 
C     4.7386511   -1.7674680   -2.2982423 
C     3.5081206   -1.9498717   -1.5961701 
C     2.9063542   -0.6877644   -1.4535351 
H     1.9588829   -0.4767239   -0.9778643 
C     2.9769131   -3.2954364   -1.2209202 
H     3.1573748   -3.4834086   -0.1551893 
C     3.6637742   -4.3916403   -2.0496944 
C     5.1858355   -4.2188981   -2.0313191 
H     5.5319738   -4.2087960   -0.9901698 
H     5.6728988   -5.0650268   -2.5291932 
C     5.6058513   -2.9145649   -2.7237397 
H     5.4951892   -3.0301836   -3.8134073 
H     6.6675165   -2.7039799   -2.5472957 
H     3.3060382   -4.3500440   -3.0885469 
H     3.3868967   -5.3752660   -1.6537349 
H     1.8896663   -3.3104376   -1.3693819 
C     5.9431668    0.2541881   -3.4429847 
H     5.5731210    0.5694309   -4.4266797 
H     6.7489386   -0.4662849   -3.6181161 
C     6.4686955    1.4541191   -2.6415343 
H     7.4058135    1.8354547   -3.0686869 
H     5.7443694    2.2759438   -2.6714998 
H     3.5149671    1.3383786   -2.1667619 
C     5.8540104    3.1204173    0.0904274 
C     5.6588337    3.5416857    1.5593101 
C     6.7064524    2.9235076    2.4910631 
H     7.7149364    3.2251305    2.1724589 
C     6.6093622    1.3891720    2.4838145 
H     5.6537553    1.0843312    2.9308384 
H     7.4059729    0.9393982    3.0879578 
H     6.5653871    3.2984413    3.5116132 
H     4.6651514    3.2310894    1.8986946 
H     5.6931920    4.6360445    1.6237156 
H     6.6097271    3.7675694   -0.3796226 
H     4.9273847    3.2734284   -0.4780216 
  115
R,R-[(ebi)TiCl2]*R,R-L2d-Me
C    -0.1682360    0.8850114    4.6364478 
H     0.6722673    0.8236007    5.3368104 
H    -0.1678635   -0.0442378    4.0504788 
C    -1.5008920    1.0148661    5.3972248 
H    -2.3077531    0.5350358    4.8276940 
H    -1.4336417    0.4806707    6.3508173 
C    -1.8514275    2.4851835    5.6188241 
C    -2.0854628    3.1950170    4.2709840 
H    -3.1443834    3.1516889    3.9894739 
H    -1.8189454    4.2549801    4.3530337 
C    -1.2580610    2.5773296    3.1195122 
N    -1.0536511    3.5532841    2.0521224 
C    -1.7256555    3.6382955    0.9131075 
C    -2.7175352    2.9253623    0.2007921 
N    -3.3895146    1.7861994    0.4728460 
C    -4.4470406    1.2185441   -0.2471214 
C    -5.2966974    1.9606434   -1.0641226 
C    -6.3493349    1.3235372   -1.7144465 
C    -6.6275016   -0.0472531   -1.5610348 
C    -5.7459963   -0.7581980   -0.7267906 
C    -4.6771305   -0.1472520   -0.0863192 
H    -4.0085464   -0.7284941    0.5396335 
C    -5.9401060   -2.2341251   -0.4950832 
F    -4.9243925   -2.7863687    0.2084432 
F    -6.0276956   -2.9338390   -1.6544521 
F    -7.0746081   -2.4984840    0.2068985 
C    -7.7839219   -0.7177607   -2.2609173 
H    -8.6181973   -0.0325107   -2.4116780 
H    -7.4723707   -1.0833299   -3.2462767 
H    -8.1590830   -1.5703656   -1.6946891 
C    -7.2326099    2.1741955   -2.5938065 
F    -6.7521541    3.4234564   -2.7584754 
F    -7.3744100    1.6473755   -3.8367217 
F    -8.4861387    2.3099416   -2.0803118 
H    -5.1398753    3.0239799   -1.1949447 
H    -3.0453733    1.2091818    1.2291770 
C    -2.6527005    3.8609789   -0.9446066 
O    -3.1660561    3.9456001   -2.0482365 
C    -1.6156331    4.6466016   -0.1639702 
O    -0.9355158    5.6418241   -0.3306702 
H    -0.4623756    4.3527364    2.2794886 
H    -1.7839681    1.7157316    2.6947782 
C     0.0852243    2.0683638    3.6820793 
N     1.0399291    1.6428755    2.6541772 
C     1.9406485    2.4572717    2.1234387 
C     3.0285690    2.2873066    1.2384008 
N     3.4809373    1.1552889    0.6621079 
C     4.5479220    0.9909756   -0.2296500 
C     5.2331124    2.0618780   -0.7978085 
C     6.2877537    1.8174952   -1.6691636 
C     6.7049447    0.5216055   -2.0223767 
C     5.9652048   -0.5306968   -1.4543213 
C     4.9170412   -0.3102296   -0.5694433 
H     4.3911203   -1.1509155   -0.1279226 
C     6.3036639   -1.9602341   -1.7919874 
F     5.3956056   -2.8353932   -1.3003304 
F     7.5073152   -2.3378986   -1.2878045 
F     6.3522792   -2.1724537   -3.1295846 
C     7.8533036    0.2767392   -2.9690464 
H     8.6015345    1.0672976   -2.9050360 
H     7.4928932    0.2410491   -4.0036867 
H     8.3548173   -0.6684394   -2.7596620 
C     6.9994148    3.0208176   -2.2393989 
F     6.3834391    4.1798946   -1.9313285 
F     8.2728299    3.1254610   -1.7731638 
F     7.0795991    2.9725905   -3.5929613 
H     4.9611347    3.0809187   -0.5435454 
H     3.0320889    0.2892598    0.9577253 
C     3.3836672    3.7263040    1.3117828 
O     4.2281050    4.4705465    0.8432454 
C     2.2126537    3.9004656    2.2555819 
O     1.7032958    4.8296997    2.8617944 
H     0.9653329    0.6862530    2.3193338 
H     0.5532010    2.8980361    4.2260896 
H    -2.7429512    2.5826246    6.2473932 
H    -1.0310477    2.9711062    6.1624833 
H     1.7556571   -0.4598674   -1.1225615 
C     1.2119680   -1.3816909   -1.2847182 
C     1.7186507   -2.6990736   -1.1833142 
C     0.6854844   -3.6273271   -1.4532182 
C    -0.4824153   -2.8633856   -1.8169330 
C    -1.7739779   -3.2436199   -2.2648829 
C    -2.6541315   -2.2541969   -2.6322024 
C    -2.3037513   -0.8781072   -2.5583338 
C    -1.0692908   -0.4758081   -2.1141782 
C    -0.1323432   -1.4694583   -1.7480849 
Ti    0.1630506   -2.5155401    0.5681651 
Cl   -1.0804423   -0.5688237    1.0566916 
Cl    2.0722257   -1.7497810    1.7709108 
C    -1.4173604   -3.3561089    2.2271313 
C    -1.5989824   -4.0112736    0.9894228 
C    -0.4547503   -4.8024231    0.6926158 
C     0.4466076   -4.6597937    1.7956470 
C     1.7024898   -5.2531181    2.0742447 
C     2.2934741   -4.9821948    3.2841033 
C     1.6816467   -4.1217361    4.2389617 
C     0.4727319   -3.5190471    3.9941054 
C    -0.1695078   -3.7798549    2.7625788 
H     0.0087682   -2.8652892    4.7281636 
H     2.1887260   -3.9467604    5.1840968 
H     3.2476994   -5.4407630    3.5300527 
H     2.1704423   -5.9263097    1.3602359 
C    -0.2760347   -5.6987426   -0.4984556 
H    -0.0049748   -6.7105695   -0.1715863 
H    -1.2306173   -5.7756035   -1.0265345 
C     0.8094452   -5.1210396   -1.4225988 
H     1.8060803   -5.3782678   -1.0483942 
H     0.7244126   -5.5359802   -2.4360938 
H    -2.4627679   -3.9167112    0.3415210 
H    -2.1149542   -2.6764308    2.6971905 
H    -0.7981064    0.5749207   -2.0619538 
H    -3.0316482   -0.1346323   -2.8729036 
H    -3.6365210   -2.5251168   -3.0096603 
H    -2.0499483   -4.2907669   -2.3523166 
H     2.7171999   -2.9814707   -0.8723965 
  115
R,R-[(ebi)TiCl2]*S,S-L2d-Me
C    -0.7110245   -3.9148318   -3.2131393 
H    -0.6538512   -3.3664299   -4.1607153 
C    -1.4180861   -5.2594369   -3.4104172 
C    -1.5798276   -6.0073005   -2.0853533 
C    -2.2960930   -5.1429476   -1.0443242 
H    -2.3642209   -5.6653593   -0.0831288 
H    -3.3228095   -4.9256090   -1.3743513 
C    -1.5457790   -3.8255856   -0.8423351 
N    -2.1841068   -2.9752554    0.1685841 
C    -1.4922005   -2.5084397    1.2085919 
C    -1.6388931   -1.4733752    2.1580716 
N    -2.5318499   -0.5075800    2.4204244 
C    -3.8293095   -0.4501623    1.8799988 
C    -4.5634207   -1.6158345    1.6719723 
C    -5.8202350   -1.5423192    1.0812288 
C    -6.4109710   -0.3204064    0.7164026 
C    -5.6728483    0.8370054    1.0243903 
C    -4.4018210    0.7835613    1.5834946 
H    -3.8428074    1.6926849    1.7785828 
C    -6.2565464    2.2011404    0.7482218 
F    -5.4794067    3.2001367    1.2165235 
F    -7.4714781    2.3491275    1.3475230 
F    -6.4454161    2.4417643   -0.5707449 
C    -7.7682217   -0.2617322    0.0607136 
H    -7.9120020   -1.0985620   -0.6245178 
H    -8.5640521   -0.3099063    0.8120075 
H    -7.9050611    0.6556370   -0.5094849 
C    -6.5499004   -2.8386797    0.8388268 
F    -6.6712687   -3.1193068   -0.4852064 
F    -5.9168491   -3.8984387    1.3924368 
F    -7.8050243   -2.8302132    1.3540085 
H    -4.1659002   -2.5707151    2.0010574 
H    -2.2363248    0.2370739    3.0476792 
C    -0.3382679   -1.7734888    2.7774092 
O     0.3298168   -1.2787616    3.6710681 
C    -0.2074103   -2.9374436    1.8140737 
O     0.5757823   -3.8542416    1.6299735 
H    -3.0421285   -2.5081684   -0.1127392 
C    -1.4548164   -3.0656166   -2.1831804 
N    -0.8102455   -1.7554230   -2.0212949 
C    -1.5163935   -0.6653808   -1.7425598 
C    -1.2246343    0.6961886   -1.4799364 
N    -0.0345904    1.3120258   -1.3504732 
C     0.2373861    2.6465749   -1.0193845 
C    -0.7560925    3.6088780   -0.8584854 
C    -0.4042201    4.9059743   -0.5038553 
C     0.9278498    5.3113202   -0.3078744 
C     1.9030083    4.3239870   -0.5348524 
C     1.5732895    3.0132968   -0.8570982 
H     2.3562702    2.2695586   -0.9679368 
C     3.3683599    4.6674810   -0.4332523 
F     4.1595054    3.7048335   -0.9516660 
F     3.7669922    4.8526458    0.8521198 
F     3.6705139    5.8079550   -1.1050918 
C     1.2880817    6.7152261    0.1104496 
H     2.2069596    6.7335487    0.6977135 
H     0.5021696    7.1649824    0.7174797 
H     1.4389517    7.3540016   -0.7670019 
C    -1.5291186    5.8959389   -0.3229718 
F    -1.3267188    7.0362213   -1.0303008 
F    -2.7200743    5.4038552   -0.7202450 
F    -1.6799281    6.2635282    0.9788589 
H    -1.8001835    3.3452694   -0.9970545 
H     0.7857757    0.7093631   -1.3829341 
C    -2.6686449    1.0442484   -1.4175508 
O    -3.3468830    2.0461974   -1.2670937 
C    -2.9667722   -0.4198207   -1.6328036 
O    -3.9700998   -1.1201212   -1.6475169 
H     0.2020280   -1.7328889   -1.9322761 
H    -2.4747110   -2.8760548   -2.5422469 
H    -0.5294622   -4.0376545   -0.4874500 
H    -2.1340109   -6.9400512   -2.2404160 
H    -0.5887985   -6.2861705   -1.6995198 
H    -0.8559485   -5.8689397   -4.1272262 
H    -2.4089503   -5.0817784   -3.8514813 
H     0.3184969   -4.0836472   -2.8627946 
H     6.0876945    0.8948385   -1.3317354 
C     5.6224578   -0.0565320   -1.5536605 
C     6.1281803   -1.3267073   -1.2150077 
C     5.2044453   -2.3331795   -1.6339812 
C     4.1577376   -1.6678842   -2.3445788 
C     3.0506383   -2.1570428   -3.0750231 
C     2.2231034   -1.2475307   -3.6901307 
C     2.4481142    0.1555476   -3.5934172 
C     3.5224680    0.6595450   -2.8980767 
C     4.4058291   -0.2481416   -2.2711584 
Ti    4.2529455   -1.1365842    0.1673929 
Cl    1.9107474   -1.0587184   -0.1522927 
Cl    4.4068456    1.0324555    1.0001606 
C     3.5276899   -2.2221502    2.1979368 
C     3.8548673   -3.1882309    1.2146578 
C     5.2497984   -3.1505411    0.9631357 
C     5.8092419   -2.1606571    1.8402997 
C     7.1391769   -1.7107439    2.0445573 
C     7.3666613   -0.7848834    3.0330834 
C     6.3078861   -0.2708173    3.8342967 
C     5.0076919   -0.6633135    3.6426880 
C     4.7369567   -1.6197894    2.6374436 
H     4.1978001   -0.2584032    4.2429381 
H     6.5436682    0.4520196    4.6109363 
H     8.3797433   -0.4397805    3.2224088 
H     7.9567821   -2.1113835    1.4506357 
C     5.9885342   -4.0098426   -0.0213376 
H     7.0459888   -3.7270133   -0.0313509 
H     5.9380891   -5.0640025    0.2777071 
C     5.3744126   -3.8066143   -1.4149120 
H     6.0052880   -4.2553109   -2.1945589 
H     4.3971071   -4.2999754   -1.4695217 
H     3.1374544   -3.8244373    0.7087236 
H     2.5355116   -2.0154914    2.5777444 
H     3.7227029    1.7275556   -2.8706594 
H     1.7727667    0.8329135   -4.1109686 
H     1.3874130   -1.5978099   -4.2914647 
H     2.8763185   -3.2264565   -3.1654160 
H     7.0665748   -1.5053829   -0.7039437 
  133
R,R-[(ebthi)TiCl2]*R-L2f
H    -0.1598659    4.8793027   -4.5879829 
C     0.2782534    4.8858456   -3.5925172 
C     0.8790087    3.7538877   -3.1100342 
C     1.4557703    3.7526906   -1.8178873 
C     1.4142427    4.8916704   -1.0181801 
C     0.7865116    6.0715037   -1.5111681 
C     0.6909579    7.2545377   -0.7339852 
C     0.0736181    8.3768141   -1.2356586 
C    -0.4810505    8.3764467   -2.5334956 
C    -0.4130545    7.2425090   -3.3085738 
C     0.2129369    6.0709054   -2.8216433 
H    -0.8424971    7.2261933   -4.3078078 
H    -0.9642720    9.2718786   -2.9143942 
H     0.0104230    9.2736421   -0.6251405 
H     1.1122323    7.2685960    0.2672338 
C     2.0005140    4.8678928    0.3461510 
C     1.3517263    4.1801038    1.3594544 
C     1.8821863    4.1180741    2.6700057 
C     3.0658972    4.7423123    2.9575496 
C     3.7759657    5.4517081    1.9575052 
C     5.0111812    6.0836137    2.2366457 
C     5.7000415    6.7453782    1.2477029 
C     5.1784543    6.7991551   -0.0625076 
C     3.9762496    6.2028867   -0.3649531 
C     3.2374521    5.5196698    0.6328257 
H     3.5847335    6.2477858   -1.3771517 
H     5.7347529    7.3149685   -0.8406614 
H     6.6506049    7.2229355    1.4688076 
H     5.4077399    6.0268922    3.2478656 
H     3.4724253    4.7041846    3.9654984 
H     1.3302999    3.5914088    3.4440283 
N     0.1035543    3.5590898    1.1037829 
C    -0.2032445    2.3590999    1.6140147 
C    -1.4069944    1.6682931    1.8602988 
N    -2.6687793    2.0524444    1.6146222 
C    -3.8626135    1.3934987    1.9379306 
C    -3.8842152    0.1627806    2.5964959 
C    -5.1074348   -0.4194376    2.8889817 
C    -6.3164401    0.1835080    2.5511328 
C    -6.2666440    1.4114600    1.9003048 
C    -5.0587800    2.0223765    1.5842594 
H    -5.0389329    2.9780621    1.0684938 
C    -7.5523863    2.0665775    1.4865517 
F    -7.9900355    1.5981169    0.2858860 
F    -8.5491516    1.8405819    2.3734026 
F    -7.4322162    3.4081532    1.3560651 
H    -7.2649064   -0.2890142    2.7913475 
C    -5.1489887   -1.7652791    3.5541213 
F    -5.9933644   -1.7747166    4.6176560 
F    -3.9406292   -2.1643580    4.0048411 
F    -5.5927018   -2.7292736    2.7060169 
H    -2.9586536   -0.3380209    2.8604891 
H    -2.7885272    2.9570487    1.1666026 
C    -0.6632228    0.5091565    2.4450566 
O    -0.9245157   -0.5466401    2.9889246 
C     0.6135389    1.2405428    2.0899334 
O     1.8097996    0.9887768    2.1407102 
H    -0.5861132    4.0737921    0.5647945 
N     2.1030778    2.6103398   -1.3159298 
C     2.2262181    1.3881727   -1.8644302 
C     2.8871690    0.2568007   -1.3470653 
N     3.4785307    0.0597486   -0.1560190 
C     4.3364290   -0.9957693    0.1641310 
C     4.9649291   -1.7477729   -0.8333296 
C     5.7887704   -2.8005388   -0.4661869 
C     6.0482008   -3.1051081    0.8698044 
C     5.4479137   -2.3111311    1.8413770 
C     4.5894562   -1.2678272    1.5097630 
H     4.1082445   -0.6787337    2.2871185 
C     5.6565654   -2.6271873    3.2945912 
F     5.7364198   -1.5092257    4.0545942 
F     4.6259686   -3.3619579    3.7951161 
F     6.7835706   -3.3388649    3.5138008 
H     6.7063882   -3.9261350    1.1394490 
C     6.4723058   -3.6054385   -1.5362788 
F     7.7837693   -3.2629642   -1.6595014 
F     5.9085714   -3.4393818   -2.7514905 
F     6.4475287   -4.9333790   -1.2657948 
H     4.8043982   -1.5208081   -1.8797071 
H     3.2096820    0.6692204    0.6160682 
C     2.5244151   -0.5717542   -2.5156479 
O     2.6733593   -1.7225044   -2.8779623 
C     1.8073876    0.6374806   -3.0802570 
O     1.1330550    0.8308468   -4.0759073 
H     2.6067931    2.7603418   -0.4442101 
H     0.9104446    2.8546074   -3.7159323 
Ti   -1.8037021   -2.5565786   -1.1871974 
Cl   -0.2498156   -0.8561567   -0.6591291 
Cl   -3.6636917   -1.3414847   -0.3867660 
C    -2.6743837   -4.2028092    0.2302180 
C    -1.8663052   -4.9061112   -0.6933594 
C    -0.5096846   -4.5339180   -0.4519446 
C    -0.4909551   -3.6414273    0.6536330 
C    -1.8267831   -3.4056517    1.0479836 
H    -2.1397223   -2.7256572    1.8287235 
C     0.7712881   -3.1914746    1.3132452 
C     2.0005329   -3.5637837    0.4782712 
C     1.9024555   -4.9956294   -0.0498159 
H     2.8376931   -5.2877260   -0.5420314 
H     1.7485008   -5.6879877    0.7904118 
C     0.7401832   -5.1245363   -1.0436231 
H     0.5617061   -6.1777924   -1.2975475 
H     1.0209885   -4.6216820   -1.9770295 
H     2.9032619   -3.4464365    1.0869216 
H     2.0895286   -2.8741561   -0.3716555 
H     0.7387553   -2.1172221    1.5236173 
H     0.8227342   -3.6987493    2.2893770 
C    -2.3296454   -5.8484199   -1.7612276 
H    -3.4222199   -5.9057396   -1.7404731 
H    -1.9538023   -6.8624514   -1.5671160 
C    -1.8367137   -5.3438074   -3.1292090 
C    -1.9347715   -3.8473765   -3.1948720 
C    -0.8503699   -2.9300590   -3.2740958 
C    -1.3855071   -1.6201623   -3.3985605 
C    -2.7869616   -1.7127756   -3.3707287 
C    -3.1336861   -3.0864193   -3.1946375 
C    -4.5496632   -3.5817550   -3.2296187 
C    -5.5634678   -2.4260937   -3.2675078 
C    -5.0936050   -1.2801928   -4.1677416 
H    -5.8761377   -0.5164994   -4.2449791 
H    -4.9118960   -1.6597461   -5.1836134 
C    -3.8060562   -0.6473344   -3.6173722 
H    -3.3973314    0.0891886   -4.3198457 
H    -4.0355684   -0.1158208   -2.6848080 
H    -6.5312208   -2.8096668   -3.6108978 
H    -5.7078310   -2.0390353   -2.2521545 
H    -4.7660460   -4.2390041   -2.3789683 
H    -4.6634256   -4.2046207   -4.1308171 
H    -0.8064622   -0.7120141   -3.4923286 
H     0.2024103   -3.1835772   -3.2843845 
H    -0.7940757   -5.6351509   -3.2881926 
H    -2.4218158   -5.7956363   -3.9409202 
H    -3.7554979   -4.2479970    0.2779981 
  133
R,R-[(ebthi)TiCl2]*S-L2f
H    -0.5256257   -6.0875441    3.6228090 
C    -0.8788730   -5.5507348    2.7457508 
C    -0.4943666   -4.2554828    2.5332877 
C    -0.9596056   -3.5498665    1.3987110 
C    -1.8620512   -4.1198124    0.5138663 
C    -2.2318997   -5.4916001    0.7008234 
C    -3.0429884   -6.1862148   -0.2328999 
C    -3.3511021   -7.5137241   -0.0511590 
C    -2.8745841   -8.2161832    1.0754165 
C    -2.0781445   -7.5763064    1.9951281 
C    -1.7277710   -6.2141549    1.8270753 
H    -1.6904357   -8.1096088    2.8601399 
H    -3.1305355   -9.2645652    1.2023378 
H    -3.9637306   -8.0285219   -0.7865267 
H    -3.4124966   -5.6660847   -1.1106694 
C    -2.4712501   -3.3680008   -0.6133606 
C    -1.7271604   -2.9425905   -1.7013650 
C    -2.3425753   -2.4025193   -2.8534251 
C    -3.7006704   -2.2478242   -2.8988319 
C    -4.5041274   -2.5841524   -1.7835016 
C    -5.9024960   -2.3676525   -1.7901447 
C    -6.6649563   -2.6645054   -0.6864169 
C    -6.0525155   -3.1856206    0.4727061 
C    -4.6982243   -3.4241002    0.5041122 
C    -3.8852776   -3.1423707   -0.6226155 
H    -4.2410429   -3.8240959    1.4041173 
H    -6.6563235   -3.3996041    1.3506122 
H    -7.7368081   -2.4870171   -0.6976589 
H    -6.3580744   -1.9438544   -2.6819959 
H    -4.1752396   -1.8463494   -3.7909429 
H    -1.7237750   -2.1339167   -3.7035014 
N    -0.3073237   -3.0496137   -1.6938412 
C     0.4443169   -1.9736704   -1.9511336 
C     1.8305572   -1.7064445   -1.9383549 
N     2.8676575   -2.5266605   -1.6815582 
C     4.2260550   -2.1912106   -1.5800158 
C     4.6749865   -0.8703203   -1.5966279 
C     6.0356751   -0.6188560   -1.4825955 
C     6.9661654   -1.6412744   -1.3422640 
C     6.4898037   -2.9501423   -1.3170027 
C     5.1381593   -3.2417453   -1.4339580 
H     4.7836677   -4.2686363   -1.4067394 
C     7.4944693   -4.0593083   -1.2055187 
F     6.9262847   -5.2630888   -0.9805087 
F     8.3778449   -3.8415291   -0.2010406 
F     8.2287928   -4.1765004   -2.3461724 
H     8.0272001   -1.4269223   -1.2460730 
C     6.5258549    0.7990066   -1.5722949 
F     7.5712192    1.0318642   -0.7468723 
F     5.5652403    1.6999385   -1.2745381 
F     6.9566771    1.0916490   -2.8315085 
H     3.9786807   -0.0458560   -1.7056798 
H     2.6592157   -3.5138716   -1.5648488 
C     1.6010094   -0.2722157   -2.2768872 
O     2.2640580    0.7333034   -2.4589006 
C     0.1174428   -0.5604983   -2.2571646 
O    -0.8876176    0.1080568   -2.3988526 
H     0.1116703   -3.8772817   -1.2804389 
N    -0.4946841   -2.2210544    1.2042168 
C     0.7991296   -1.9020681    1.3467921 
C     1.5492617   -0.7053430    1.2669520 
N     1.1609105    0.5486160    0.9705909 
C     1.9273922    1.7230302    0.9452297 
C     3.2692645    1.7536195    1.3348969 
C     3.9510613    2.9599458    1.3052766 
C     3.3427368    4.1475626    0.9042751 
C     2.0084328    4.0910153    0.5218258 
C     1.2929595    2.8970202    0.5337796 
H     0.2505500    2.8801983    0.2182402 
C     1.2955760    5.3367769    0.0765926 
F     0.1886006    5.5719961    0.8278425 
F     0.8821853    5.2491814   -1.2100924 
F     2.0712703    6.4387092    0.1681369 
H     3.8951876    5.0825590    0.8968398 
C     5.3755965    3.0155851    1.7820178 
F     6.1513038    3.7817919    0.9806943 
F     5.9496013    1.7985220    1.8576503 
F     5.4524687    3.5644009    3.0271588 
H     3.7781106    0.8450613    1.6400637 
H     0.1640432    0.6905357    0.8047127 
C     2.8222251   -1.4349140    1.5343936 
O     4.0046832   -1.1742686    1.6597876 
C     2.0220366   -2.7137548    1.5400047 
O     2.2981795   -3.8977193    1.5915493 
H    -1.1527431   -1.5277675    0.8548652 
H     0.1552152   -3.7487525    3.2397230 
Ti   -3.6733138    2.4769094    0.4029654 
Cl   -2.1738735    3.6066870   -0.9885454 
Cl   -2.1083185    0.7483205    1.0502053 
C    -4.9470916    0.5782252   -0.0836511 
C    -5.8803234    1.6229136    0.0971265 
C    -5.6955253    2.5531536   -0.9734925 
C    -4.6822937    2.0354634   -1.8278289 
C    -4.1882777    0.8444322   -1.2559394 
H    -3.3618217    0.2563858   -1.6348643 
C    -4.3418635    2.6397111   -3.1502693 
C    -4.9662710    4.0303219   -3.3067407 
C    -6.4280679    4.0247706   -2.8504389 
H    -6.9058624    4.9848426   -3.0762675 
H    -6.9781593    3.2523901   -3.4063159 
C    -6.5342387    3.7464953   -1.3428093 
H    -7.5783587    3.5593586   -1.0596675 
H    -6.2201717    4.6433169   -0.7951251 
H    -4.8933193    4.3506266   -4.3521937 
H    -4.3998864    4.7539183   -2.7055699 
H    -3.2565875    2.6665035   -3.2938566 
H    -4.7464559    1.9698549   -3.9246970 
C    -6.8520628    1.7595365    1.2298238 
H    -6.6954820    0.9296273    1.9277113 
H    -7.8855427    1.6829462    0.8653055 
C    -6.6250203    3.1053827    1.9398322 
C    -5.1547687    3.3849069    2.0457075 
C    -4.4465463    4.4288358    1.3863500 
C    -3.0859150    4.3652385    1.7897586 
C    -2.9349749    3.2718013    2.6600969 
C    -4.2092211    2.6408864    2.7975031 
C    -4.4326820    1.5115351    3.7577956 
C    -3.4174515    1.6258724    4.9075242 
H    -3.6305309    2.5357628    5.4862659 
C    -1.9833606    1.6723640    4.3722987 
H    -1.7912624    0.7548380    3.8058837 
H    -1.2714373    1.6917263    5.2054459 
C    -1.7325146    2.8944191    3.4700057 
H    -1.4795221    3.7661851    4.0914494 
H    -0.8642445    2.7203413    2.8211764 
H    -3.5346785    0.7751408    5.5884492 
H    -4.3034094    0.5399764    3.2606386 
H    -5.4603265    1.5421492    4.1404454 
H    -2.3001053    5.0324293    1.4648709 
H    -4.8791176    5.1722144    0.7268906 
H    -7.0981847    3.9179089    1.3799989 
H    -7.0831521    3.0962976    2.9373739 
H    -4.8195719   -0.2681493    0.5794502 
  125
R,R-[(ebi)TiCl2]*R-L2f
H    -0.7414252    3.8002632   -4.6565723 
C    -0.5606009    3.8050909   -3.5841944 
C     0.5162592    3.1354757   -3.0674238 
C     0.7343238    3.1363930   -1.6724903 
C    -0.1152700    3.7966851   -0.7973771 
C    -1.2397574    4.4997677   -1.3260072 
C    -2.1301992    5.2340412   -0.5029056 
C    -3.2059207    5.8971312   -1.0464592 
C    -3.4429193    5.8663029   -2.4373297 
C    -2.5838173    5.1843260   -3.2659603 
C    -1.4646486    4.4952816   -2.7398878 
H    -2.7474116    5.1665157   -4.3410468 
H    -4.2991775    6.3916715   -2.8516819 
H    -3.8766085    6.4542396   -0.3978206 
H    -1.9513015    5.2812015    0.5676309 
C     0.1727098    3.8139237    0.6608438 
C    -0.6603407    3.1548226    1.5523593 
C    -0.4335217    3.1844396    2.9458859 
C     0.6329032    3.8826706    3.4454403 
C     1.5199901    4.5733435    2.5837115 
C     2.6290573    5.2926489    3.0910390 
C     3.4725424    5.9728583    2.2452727 
C     3.2301056    5.9698151    0.8549922 
C     2.1640929    5.2772939    0.3294662 
C     1.2881349    4.5462405    1.1713026 
H     1.9830297    5.2975317   -0.7415751 
H     3.8894735    6.5241257    0.1924717 
H     4.3209829    6.5223068    2.6439647 
H     2.7970577    5.2989288    4.1656481 
H     0.8175250    3.9004597    4.5168568 
H    -1.0949416    2.6378960    3.6110190 
N    -1.7325994    2.3838358    1.0412399 
C    -2.9467969    2.3007850    1.5888893 
C    -4.0720605    1.5104865    1.2815796 
N    -4.2043812    0.5778765    0.3174657 
C    -5.2687493   -0.2887271    0.0516278 
C    -6.4695977   -0.2687229    0.7630723 
C    -7.4570270   -1.1940643    0.4430949 
C    -7.2890738   -2.1494501   -0.5555215 
C    -6.0837741   -2.1449861   -1.2515344 
C    -5.0819516   -1.2268511   -0.9699464 
H    -4.1559132   -1.2353111   -1.5416768 
C    -5.8275834   -3.1340149   -2.3537469 
F    -6.7728584   -4.0919554   -2.4268398 
F    -5.7782603   -2.5279744   -3.5693529 
F    -4.6318068   -3.7602931   -2.1910961 
H    -8.0685911   -2.8685789   -0.7846125 
C    -8.7287660   -1.1523686    1.2456576 
F    -9.6957589   -1.9377532    0.7281174 
F    -9.2284652    0.1045447    1.3231999 
F    -8.5243066   -1.5658811    2.5231842 
H    -6.6302988    0.4623099    1.5522610 
H    -3.3890334    0.4330979   -0.2767209 
C    -4.8844907    2.1470727    2.3469066 
O    -6.0196598    2.0626590    2.7788464 
C    -3.6781923    3.0230092    2.6578508 
O    -3.4448822    3.9389492    3.4187998 
H    -1.5506781    1.8782970    0.1780642 
N     1.8096744    2.3923236   -1.1326483 
C     3.0314452    2.2821360   -1.6582532 
C     4.1459623    1.5117424   -1.2744853 
N     4.2478802    0.6426686   -0.2477075 
C     5.2630263   -0.2725521    0.0449112 
C     6.4935535   -0.2842791   -0.6132147 
C     7.4318389   -1.2494159   -0.2660192 
C     7.1858273   -2.2132895    0.7086879 
C     5.9532494   -2.1739481    1.3537854 
C     4.9974136   -1.2169829    1.0415654 
H     4.0460148   -1.1968397    1.5695281 
C     5.6028657   -3.1801925    2.4122197 
F     6.5792570   -4.0816584    2.6237547 
F     5.3369475   -2.5870970    3.6027863 
F     4.4803053   -3.8776041    2.0777504 
H     7.9277314   -2.9642928    0.9581873 
C     8.7369395   -1.2468321   -1.0144937 
F     9.2519582    0.0015802   -1.1190018 
F     8.5813435   -1.7084495   -2.2831965 
F     9.6741479   -2.0191950   -0.4259309 
H     6.7126307    0.4516342   -1.3835467 
H     3.4183921    0.5385469    0.3333727 
C     4.9840872    2.0684561   -2.3624248 
O     6.1279876    1.9492010   -2.7619469 
C     3.7868256    2.9224411   -2.7628447 
O     3.5724492    3.7763251   -3.5976331 
H     1.6252741    1.9358462   -0.2432699 
H     1.1902760    2.5863900   -3.7168085 
Ti    0.0472800   -1.8855279   -0.0696357 
Cl   -1.3318752   -0.2826321   -1.1611185 
Cl    1.2672168   -0.2048718    1.0754698 
C    -1.5370351   -3.4815492    0.5356361 
C    -0.3420714   -3.8205613    1.2368309 
C    -0.1630809   -2.8437282    2.2637427 
C     0.8063359   -2.7199632    3.2874829 
C     0.6892595   -1.6697375    4.1637232 
C    -0.3642391   -0.7175137    4.0557287 
C    -1.3180497   -0.8110742    3.0729857 
C    -1.2372626   -1.8837363    2.1580514 
C    -2.0605447   -2.2852535    1.0684254 
H    -2.9627008   -1.7919498    0.7400694 
H    -2.1280261   -0.0895954    3.0064087 
H    -0.4129706    0.0923845    4.7786130 
H     1.4110205   -1.5594067    4.9689199 
H     1.6045402   -3.4512509    3.3883913 
C     0.5101608   -5.0218360    0.9666146 
H     1.4945914   -4.8882288    1.4289113 
H     0.0692114   -5.9220206    1.4144663 
C     0.6443806   -5.1638197   -0.5543560 
C     0.9493726   -3.8132068   -1.1277790 
C     2.0125178   -2.9577871   -0.7300196 
C     1.9980218   -1.7897377   -1.5292567 
C     0.9561451   -1.9216516   -2.4841287 
C     0.5430658   -1.1065945   -3.5614402 
C    -0.5366519   -1.5118980   -4.3042991 
C    -1.2500162   -2.7068002   -3.9981458 
C    -0.8709290   -3.5277932   -2.9658326 
C     0.2651991   -3.1569456   -2.2004280 
H    -1.4056549   -4.4495740   -2.7508223 
H    -2.1082175   -2.9745269   -4.6088009 
H    -0.8670057   -0.9084671   -5.1457461 
H     1.0725820   -0.1859101   -3.7914243 
H     2.6943585   -0.9670142   -1.4661464 
H     2.7187042   -3.1644703    0.0667126 
H     1.4357576   -5.8762986   -0.8181426 
H    -0.2899760   -5.5393577   -0.9836726 
H    -1.9684662   -4.0498752   -0.2809871 
  125
R,R-[(ebi)TiCl2]*S-L2f
H    -4.6507588   -3.8691654    2.8307915 
C    -4.7450050   -3.1500014    2.0201668 
C    -4.1871671   -1.9064394    2.1461714 
C    -4.3055573   -0.9652872    1.0969955 
C    -5.0250334   -1.2648380   -0.0548396 
C    -5.5934979   -2.5652541   -0.2024769 
C    -6.2978244   -2.9506631   -1.3717330 
C    -6.8244154   -4.2158173   -1.4906424 
C    -6.6810406   -5.1580179   -0.4497203 
C    -6.0023981   -4.8161125    0.6962494 
C    -5.4439811   -3.5247743    0.8475777 
H    -5.8816830   -5.5326996    1.5054956 
H    -7.1058737   -6.1520724   -0.5589905 
H    -7.3559294   -4.4937943   -2.3970385 
H    -6.4141402   -2.2366327   -2.1820265 
C    -5.2976183   -0.2216424   -1.0784651 
C    -4.3235226    0.2328100   -1.9552866 
C    -4.6284258    1.1787957   -2.9646512 
C    -5.8840075    1.7136019   -3.0532250 
C    -6.8954321    1.3459689   -2.1328263 
C    -8.1733830    1.9547055   -2.1566882 
C    -9.1296442    1.6161580   -1.2288126 
C    -8.8471893    0.6385600   -0.2515636 
C    -7.6210033    0.0164801   -0.2127783 
C    -6.6070600    0.3525141   -1.1451268 
H    -7.4170961   -0.7273398    0.5512898 
H    -9.6045673    0.3793765    0.4834015 
H   -10.0990568    2.1071247   -1.2335599 
H    -8.3753746    2.7092967   -2.9134820 
H    -6.1149016    2.4374586   -3.8311703 
H    -3.8571373    1.4623691   -3.6742795 
N    -2.9912668   -0.2533088   -1.8814183 
C    -1.9387062    0.5584824   -2.0809537 
C    -0.5741905    0.3707302   -2.3943145 
N     0.1120419   -0.7435954   -2.6757229 
C     1.4872649   -0.8805352   -2.9207930 
C     1.9232060   -2.1058850   -3.4342415 
C     3.2728077   -2.2902996   -3.6939371 
C     4.2025437   -1.2745184   -3.4889565 
C     3.7403896   -0.0633906   -2.9896342 
C     2.4020171    0.1427638   -2.6778004 
H     2.0770762    1.0959426   -2.2796748 
C     4.7277291    1.0410814   -2.7347965 
F     5.3170652    0.9307585   -1.5185375 
F     5.7314666    1.0362439   -3.6497051 
F     4.1544990    2.2627471   -2.7856950 
H     5.2558734   -1.4294299   -3.7073226 
C     3.7687839   -3.5981574   -4.2339904 
F     2.8132481   -4.5554020   -4.2492628 
F     4.8043816   -4.0832207   -3.5053832 
F     4.2246275   -3.4773531   -5.5096915 
H     1.2059112   -2.8956126   -3.6385723 
H    -0.4114734   -1.6125464   -2.6996889 
C    -0.3321816    1.8456426   -2.3929138 
O     0.5953295    2.6016817   -2.6067797 
C    -1.7887891    2.0227408   -2.0197998 
O    -2.5156978    2.9718023   -1.7810661 
H    -2.8496150   -1.2432394   -1.7110484 
N    -3.7281581    0.3103498    1.2113273 
C    -2.6681505    0.6708549    1.9567146 
C    -1.9169800    1.8581833    1.9056288 
N    -2.0243868    2.9922953    1.2024615 
C    -0.9243749    3.8419532    0.9693010 
C     0.3529255    3.3043240    0.8213380 
C     1.4218311    4.1571641    0.5773468 
C     1.2438956    5.5317442    0.4694757 
C    -0.0484839    6.0393307    0.5968333 
C    -1.1383705    5.2146974    0.8445199 
H    -2.1426648    5.6174076    0.9451981 
C    -0.2323834    7.5265737    0.5066721 
F     0.3823064    8.0481146   -0.5833652 
F     0.2996977    8.1588663    1.5877640 
F    -1.5306320    7.8919259    0.4409933 
H     2.0857815    6.1926690    0.2774710 
C     2.8040677    3.5834292    0.4453678 
F     3.5539076    4.2613687   -0.4506027 
F     3.4768760    3.6351536    1.6309038 
F     2.7898822    2.2872310    0.0692530 
H     0.5026121    2.2295518    0.8597104 
H    -2.8822142    3.2050082    0.7026868 
C    -0.9903205    1.3997323    2.9544311 
O    -0.0228268    1.8572125    3.5330648 
C    -1.7845209    0.1088205    3.0207023 
O    -1.7143912   -0.8996930    3.6999080 
H    -4.0405917    0.9846858    0.5163299 
H    -3.6424717   -1.6404757    3.0447886 
Ti    2.2419712   -2.1016224    1.7019463 
Cl    0.6178920   -0.7699060    0.6622434 
Cl    3.8195143   -1.9547671    0.0012163 
C     2.4208071   -4.3500125    2.3593373 
C     2.4059741   -4.4402707    0.9558990 
C     1.0962548   -4.1007441    0.5095245 
C     0.5159092   -4.0673954   -0.7761417 
C    -0.8179280   -3.7554019   -0.8845919 
C    -1.6008097   -3.4570518    0.2649857 
C    -1.0626284   -3.4590092    1.5281575 
C     0.3052727   -3.7779494    1.6715249 
C     1.1531749   -3.8777222    2.8188659 
C     0.8034965   -3.6213127    4.2538242 
H     0.4770204   -4.5421838    4.7568891 
H    -0.0304444   -2.9117390    4.3052388 
C     2.0434149   -3.0264055    4.9413815 
C     2.5957573   -1.9352301    4.0716665 
C     1.8671678   -0.8100184    3.6159787 
C     2.7016728   -0.0058675    2.8032438 
C     4.0004823   -0.5804382    2.8069323 
C     5.2225877   -0.1669865    2.2310690 
C     6.3307255   -0.9538541    2.4163767 
C     6.2631524   -2.1736317    3.1468967 
C     5.0897210   -2.6115584    3.7105991 
C     3.9313171   -1.8073082    3.5620740 
H     5.0517082   -3.5365781    4.2808166 
H     7.1683903   -2.7635401    3.2645523 
H     7.2844456   -0.6490666    1.9937179 
H     5.2722105    0.7516840    1.6535072 
H     2.4069230    0.9070092    2.3072442 
H     0.8211605   -0.6176731    3.8203644 
H     2.8024115   -3.8019142    5.0885624 
H     1.7874402   -2.6318848    5.9325928 
H    -1.6680721   -3.2121695    2.3942413 
H    -2.6582103   -3.2377863    0.1389721 
H    -1.2988666   -3.7587897   -1.8595485 
H     1.1134141   -4.3167737   -1.6483935 
H     3.2361290   -4.7337760    0.3281168 
H     3.2712531   -4.5854561    2.9873286 
  107
R,R-[(ebthi)TiCl2]*R,R-L3c
C     1.7767267    3.3349856    0.1200285 
N     2.0392422    2.8859543    1.4939400 
S     2.4966295    1.3306168    1.8057796 
O     2.4114377    1.1289726    3.2555664 
O     1.7623038    0.4833593    0.8502792 
Ti   -1.2248277   -2.5723856   -0.9048599 
Cl   -1.0989916   -1.7318989    1.2878854 
Cl   -1.6238429   -0.4402236   -1.8509060 
C    -2.7295861   -3.8068350   -2.1549190 
C    -3.5371746   -2.7781897   -1.6097648 
C    -3.6210949   -2.9696916   -0.2178194 
C    -2.8713618   -4.1357498    0.1102846 
C    -2.3365931   -4.6697211   -1.0857332 
C    -1.4919193   -5.8974892   -1.2362212 
H    -1.0962100   -6.1952097   -0.2589559 
H    -2.0911078   -6.7393482   -1.6086392 
C    -0.3394182   -5.5768688   -2.1999000 
C     0.2408845   -4.2449831   -1.8287284 
C     0.6561790   -3.8716063   -0.5204463 
C     1.1571864   -2.5417251   -0.5767444 
C     1.0227286   -2.0782190   -1.8967315 
C     0.4205014   -3.1159765   -2.6694064 
C     0.1979590   -2.9776724   -4.1475744 
C     1.2106775   -1.9754719   -4.7237875 
C     1.1491093   -0.6459765   -3.9668242 
C     1.5380551   -0.8050978   -2.4884533 
H     2.6347302   -0.8325345   -2.3996567 
H     1.1992030    0.0547129   -1.8989310 
H     0.1287817   -0.2517685   -4.0311157 
H     1.8116757    0.0898217   -4.4376630 
H     1.0018507   -1.8137762   -5.7876595 
H     2.2223784   -2.3996174   -4.6527731 
H    -0.8175817   -2.6125163   -4.3553078 
H     0.2919667   -3.9531426   -4.6391634 
H     1.5436070   -1.9655561    0.2516859 
H     0.6176647   -4.4993482    0.3629655 
H     0.4303034   -6.3577881   -2.1532279 
H    -0.7077046   -5.5469420   -3.2305912 
C    -2.8316071   -4.7298730    1.4862045 
C    -3.5535854   -3.8528531    2.5267918 
C    -4.7908992   -3.1549631    1.9532570 
C    -4.4114434   -2.2143034    0.7988885 
H    -3.8169580   -1.3772248    1.1894638 
H    -5.3044590   -1.7858314    0.3289850 
H    -5.2937583   -2.5858246    2.7435094 
H    -5.5084796   -3.9044090    1.5898839 
H    -2.8621665   -3.0893091    2.8968713 
H    -3.8370553   -4.4767525    3.3824529 
H    -3.3167545   -5.7161317    1.4328782 
H    -1.7973146   -4.9154059    1.8025407 
H    -3.9841080   -1.9643586   -2.1625534 
H    -2.4938288   -3.9435149   -3.2036550 
O    -1.1312239    1.8474740    2.7778983 
S    -1.5698066    2.7094625    1.6716138 
O    -1.7850314    4.1469127    1.9270675 
N    -0.5866440    2.5888115    0.3239815 
H    -0.1530436    1.6642908    0.2809159 
C     0.2949028    3.7195245   -0.0394566 
C     0.0134083    4.1731346   -1.4748026 
H    -1.0425807    4.4575828   -1.5544961 
H     0.1722217    3.3239878   -2.1557778 
C     0.9206426    5.3400461   -1.8710697 
H     0.7175288    5.6347102   -2.9072412 
C     2.3949598    4.9709428   -1.7000353 
H     3.0367764    5.8245972   -1.9474010 
H     2.6527043    4.1640099   -2.4011794 
C     2.6816058    4.5065010   -0.2702076 
H     3.7301149    4.2018095   -0.1618570 
H     2.5080666    5.3358023    0.4305118 
H     0.6878981    6.2106500   -1.2410950 
H     0.0856999    4.5518919    0.6436791 
C    -3.1357395    2.0361964    1.0777978 
C    -4.0309960    1.5765488    2.0363381 
C    -5.2850544    1.1458577    1.6115560 
C    -5.6424884    1.1701015    0.2672575 
C    -4.7136895    1.6239765   -0.6639880 
C    -3.4542788    2.0624123   -0.2725854 
H    -2.7253835    2.3992800   -0.9996607 
C    -5.1000991    1.6095940   -2.1155289 
F    -4.1656434    2.1677951   -2.9100105 
F    -5.3090522    0.3464723   -2.5662530 
F    -6.2592892    2.2856140   -2.3261135 
H    -6.6232287    0.8270952   -0.0540576 
C    -6.2891751    0.6712548    2.6238351 
F    -5.7024104    0.1771158    3.7356122 
F    -7.0897427   -0.3007899    2.1283189 
F    -7.1066931    1.6805098    3.0259662 
H    -3.7554899    1.5496868    3.0875499 
C     4.2428934    1.1557385    1.3694797 
C     4.5921106    1.0118784    0.0307763 
C     5.9373923    0.8808990   -0.2964889 
C     6.9248687    0.8770493    0.6865400 
C     6.5371515    1.0032913    2.0160070 
C     5.1983772    1.1501079    2.3762624 
H     4.9053175    1.2402373    3.4202382 
C     7.5583917    0.9712258    3.1197122 
F     7.5753629    2.1370783    3.8142598 
F     8.8098379    0.7593553    2.6652676 
F     7.2861481   -0.0084163    4.0168713 
H     7.9716967    0.7654089    0.4195894 
C     6.3121898    0.7658691   -1.7480621 
F     7.5533322    0.2711105   -1.9241149 
F     5.4566939   -0.0377315   -2.4241729 
F     6.2759027    1.9765133   -2.3647535 
H     3.8296602    0.9855769   -0.7428038 
H     2.3816849    3.5708527    2.1665456 
H     1.9741630    2.4961735   -0.5629447 
  107
R,R-[(ebthi)TiCl2]*S,S-L3c
C     1.9983077    4.4183539    0.8133171 
C     2.8489750    5.4473395    0.0667457 
C     4.2965171    4.9705032   -0.0537415 
C     4.3602749    3.6044697   -0.7377329 
H     5.3934785    3.2417703   -0.7974709 
C     3.5152114    2.5636909    0.0081981 
N     3.6105307    1.2669026   -0.6784310 
S     3.9344477   -0.1302224    0.1460099 
O     3.4838126   -1.2375941   -0.7109768 
O     3.5066163   -0.0512898    1.5535603 
C     5.7401486   -0.2008178    0.1922430 
C     6.3675705   -0.4967733    1.3930020 
C     7.7550173   -0.6359388    1.3988124 
C     8.5035510   -0.4852436    0.2375350 
C     7.8364111   -0.1889620   -0.9502449 
C     6.4530815   -0.0451746   -0.9911779 
H     5.9421717    0.1841294   -1.9247229 
C     8.6014700   -0.0270658   -2.2347011 
F     9.9350362   -0.1175915   -2.0585356 
F     8.3538007    1.1745706   -2.8136488 
F     8.2528746   -0.9716470   -3.1435258 
H     9.5835538   -0.5944690    0.2547053 
C     8.4170069   -0.9771501    2.7045756 
F     8.0944133   -0.0861826    3.6743155 
F     9.7622472   -1.0028118    2.6180970 
F     8.0224642   -2.1960658    3.1533404 
H     5.7903765   -0.6198371    2.3060438 
H     2.9852537    1.1070278   -1.4684497 
C     2.0538800    3.0447313    0.1314771 
N     1.2150957    2.0893341    0.8644322 
S     0.1735507    1.0606685    0.0636299 
O     0.0004469   -0.0995317    0.9466806 
O     0.5764695    0.9003235   -1.3444177 
C    -1.3847882    1.9689860    0.0328184 
C    -2.0309576    2.2068347    1.2408165 
C    -3.2595638    2.8511427    1.2108522 
C    -3.8373845    3.2560027    0.0083433 
C    -3.1598790    3.0052326   -1.1777586 
C    -1.9286980    2.3499553   -1.1829391 
H    -1.4128909    2.1299382   -2.1123322 
C    -3.8010124    3.3887550   -2.4799449 
F    -4.5441992    4.5161113   -2.3686716 
F    -2.8895652    3.6085707   -3.4549215 
F    -4.6355966    2.4191014   -2.9354339 
H    -4.8037294    3.7554763    0.0023713 
C    -4.0064199    3.1340272    2.4811201 
F    -5.2887315    2.6994180    2.4178271 
F    -3.4406970    2.5592278    3.5609488 
F    -4.0693744    4.4711674    2.7329090 
H    -1.5889530    1.8836483    2.1784801 
H     1.6309130    1.6310252    1.6755575 
H     1.6450964    3.1417139   -0.8848376 
H     3.9195951    2.4410781    1.0234785 
H     3.9876412    3.6884487   -1.7690426 
H     4.8973598    5.6966222   -0.6139804 
H     4.7401898    4.8961818    0.9497082 
H     2.8019230    6.4153010    0.5791268 
H     2.4326091    5.6005735   -0.9393674 
H     0.9510156    4.7386176    0.8664442 
H     2.3578658    4.3179519    1.8477853 
H    -5.2086285   -4.1097309   -1.9393645 
C    -5.4892923   -3.3275675   -1.2457167 
C    -5.8139408   -3.5077109    0.1360449 
C    -6.1751234   -2.2405768    0.6532921 
C    -6.0671993   -1.2826082   -0.3938613 
C    -5.6642759   -1.9597753   -1.5628206 
H    -5.4868462   -1.5038710   -2.5270984 
Ti   -3.7848007   -2.3030270   -0.0683143 
Cl   -3.6307616   -0.7336501    1.6946433 
Cl   -2.8426418   -0.9025048   -1.7027874 
C    -2.8982453   -3.8201501    1.4441956 
C    -1.7807205   -3.0532572    1.0084448 
C    -1.5281732   -3.3713317   -0.3385002 
C    -2.5136772   -4.3115425   -0.7595555 
C    -3.3339073   -4.6258377    0.3601101 
C    -4.4976443   -5.5729736    0.3990948 
H    -4.2829180   -6.4175769    1.0658568 
H    -4.6682402   -5.9891283   -0.5992510 
C    -5.7474375   -4.8123562    0.8721817 
H    -6.6550175   -5.4084373    0.7042954 
H    -5.6863888   -4.6227775    1.9499067 
C    -2.4913597   -4.9269097   -2.1301623 
C    -1.0639362   -4.8758973   -2.6963207 
C    -0.5121331   -3.4490763   -2.6358093 
H    -1.1902300   -2.7831380   -3.1834440 
C    -0.3725988   -2.9536207   -1.1898746 
H     0.5313491   -3.3915412   -0.7400943 
H    -0.2375477   -1.8678976   -1.1532517 
H     0.4639518   -3.3968169   -3.1320921 
H    -0.4164159   -5.5496221   -2.1171210 
H    -1.0679240   -5.2409705   -3.7300759 
H    -3.1573052   -4.3842287   -2.8152019 
H    -2.8567886   -5.9600413   -2.0872760 
H    -1.2323657   -2.3279412    1.5923328 
H    -3.3418671   -3.7922915    2.4329105 
C    -6.4342640    0.1538782   -0.2030450 
C    -7.4974401    0.2603273    0.9020562 
C    -7.0207185   -0.4195300    2.1896269 
C    -6.7430382   -1.9230677    2.0030606 
H    -6.0861133   -2.2884946    2.8020757 
H    -7.6841484   -2.4865479    2.0965788 
H    -6.1042280    0.0765917    2.5217523 
H    -7.7673725   -0.2905176    2.9822984 
H    -8.4304533   -0.2062465    0.5541311 
H    -7.7195429    1.3151580    1.1020706 
H    -5.5466297    0.7322283    0.0892694 
H    -6.7987257    0.5763045   -1.1469048 
  99
R,R-[(ebi)TiCl2]*R,R-L3c
C    -0.8759604    1.7461812    2.9757589 
N     0.3280974    1.7793226    2.1015353 
S     1.2971038    3.1526660    2.2322456 
O     0.6588211    4.3813118    1.7206822 
O     1.8250164    3.1750100    3.6061285 
C     2.5913379    2.6807875    1.0754387 
C     2.5367837    3.1703238   -0.2192305 
C     3.5222287    2.7591391   -1.1172662 
C     4.5289509    1.8841068   -0.7324769 
C     4.5530944    1.4224184    0.5838352 
C     3.5899184    1.8123637    1.5049427 
H     3.6035481    1.4474465    2.5284691 
C     5.6685003    0.5060639    1.0013699 
F     6.8161481    1.1981641    1.2367533 
F     5.9560573   -0.4066734    0.0474063 
F     5.3822237   -0.1708314    2.1350067 
H     5.2873776    1.5626889   -1.4409694 
C     3.4498300    3.2797486   -2.5252675 
F     3.3615726    4.6320697   -2.5483034 
F     4.5246237    2.9352830   -3.2631341 
F     2.3542144    2.8080561   -3.1729008 
H     1.7477499    3.8525595   -0.5248713 
H     0.0874086    1.6603624    1.1124558 
C    -0.8250574    0.4847767    3.8433986 
C    -2.0472419    0.3836363    4.7548469 
C    -3.3306899    0.4004733    3.9254381 
C    -3.3957284    1.6503539    3.0467986 
C    -2.1659772    1.7678564    2.1369892 
N    -2.3002255    2.9776049    1.3060629 
S    -1.9477758    2.9389534   -0.3157332 
O    -0.6627183    2.2743667   -0.6400332 
O    -2.1692612    4.3017331   -0.8213076 
C    -3.2314474    1.8342541   -0.9328490 
C    -2.8659464    0.7853421   -1.7646909 
C    -3.8708076   -0.0427288   -2.2577691 
C    -5.2043981    0.1649714   -1.9239076 
C    -5.5319081    1.2310866   -1.0874663 
C    -4.5550558    2.0839326   -0.5860992 
H    -4.8114614    2.9180632    0.0619276 
C    -6.9796554    1.4618003   -0.7575150 
F    -7.1437394    2.2860967    0.2983292 
F    -7.6455057    2.0172164   -1.8036623 
F    -7.6184372    0.3036694   -0.4651426 
H    -5.9800715   -0.4955239   -2.3070761 
C    -3.5209902   -1.2201061   -3.1273003 
F    -2.2801931   -1.1295659   -3.6400115 
F    -4.3808220   -1.3348590   -4.1729979 
F    -3.5941222   -2.3845493   -2.4385635 
H    -1.8241402    0.6156096   -2.0136161 
H    -2.0536217    3.8729135    1.7307034 
H    -2.1465788    0.8977669    1.4619568 
H    -4.2945465    1.6391722    2.4192096 
H    -3.4516985    2.5493861    3.6770346 
H    -4.2140563    0.3583782    4.5733550 
H    -3.3572344   -0.4928026    3.2846477 
H    -1.9897107   -0.5309928    5.3567684 
H    -2.0526909    1.2289414    5.4579424 
H    -0.7858800   -0.3898470    3.1770861 
H     0.1047900    0.4996552    4.4236350 
H    -0.8820833    2.6321710    3.6286475 
H     2.5550224   -5.0495444    0.4602027 
C     1.5325948   -4.7922313    0.7110662 
C     0.4010441   -5.1180913   -0.0623987 
C    -0.7537568   -4.6440880    0.6261249 
C    -2.1326249   -4.7104318    0.3252462 
C    -3.0228683   -4.1933405    1.2340698 
C    -2.5833049   -3.6008200    2.4508393 
C    -1.2494624   -3.4933241    2.7603273 
C    -0.3075404   -4.0050542    1.8401854 
C     1.1205813   -4.0474009    1.8581973 
C     2.0357906   -3.4907899    2.9061453 
H     2.2972855   -4.2533181    3.6527914 
H     1.5266967   -2.6824343    3.4447949 
C     3.2927700   -2.9489537    2.2099993 
C     2.8791576   -2.1334999    1.0207663 
C     1.9850999   -1.0342950    1.0340422 
C     1.8313569   -0.5364822   -0.2849771 
C     2.7039567   -1.2691807   -1.1308189 
C     3.0183052   -1.1497045   -2.5025770 
C     3.9168874   -2.0333620   -3.0446559 
C     4.5089517   -3.0665031   -2.2647955 
C     4.2215011   -3.2144925   -0.9305164 
C     3.3197419   -2.2991279   -0.3327551 
Ti    0.8166877   -2.7139969   -0.0791647 
Cl   -1.0854266   -1.3914437    0.1997707 
Cl    0.5002998   -3.1466676   -2.3521477 
H     4.6927494   -3.9932837   -0.3365400 
H     5.2127318   -3.7438334   -2.7415177 
H     4.1839115   -1.9535286   -4.0952124 
H     2.5502498   -0.3777697   -3.1076866 
H     1.1969007    0.2846413   -0.5899574 
H     1.4767848   -0.6445264    1.9078808 
H     3.8900479   -2.3430956    2.9017104 
H     3.9259913   -3.7786088    1.8787580 
H    -0.9230320   -3.0365304    3.6912118 
H    -3.3291636   -3.2309897    3.1501853 
H    -4.0895258   -4.2430051    1.0320386 
H    -2.4708886   -5.1680557   -0.6003931 
H     0.4052255   -5.6494688   -1.0038433 
  99
R,R-[(ebi)TiCl2]*S,S-L3c
C     1.2602031   -3.9495998   -1.0237002 
C     0.3746367   -3.8614202   -2.2644530 
C    -0.4365981   -2.5676982   -2.2409516 
C     0.4731932   -1.3449053   -2.1192677 
C     1.4024174   -1.4262703   -0.9026123 
N     2.3221127   -0.2691804   -0.9173849 
S     2.4787832    0.7394137    0.3914839 
O     2.7299368   -0.0964110    1.5763361 
O     3.4333798    1.7784756   -0.0203419 
C     0.8948042    1.5565134    0.6913788 
C     0.3639885    2.3713597   -0.3016047 
C    -0.8252756    3.0419457   -0.0346654 
C    -1.4734388    2.9135668    1.1909537 
C    -0.9092088    2.0941393    2.1601612 
C     0.2764059    1.4017761    1.9238865 
H     0.7112266    0.7605319    2.6862110 
C    -1.5814372    1.9108495    3.4919180 
F    -2.1111545    0.6710215    3.6253851 
F    -0.6983460    2.0615343    4.5145365 
F    -2.5773040    2.7962588    3.6976823 
H    -2.4003794    3.4413477    1.3847983 
C    -1.3910827    3.9247003   -1.1094652 
F    -2.5214569    4.5531665   -0.7304962 
F    -0.5069218    4.8840405   -1.4847216 
F    -1.6858202    3.2189444   -2.2343615 
H     0.8688698    2.4924061   -1.2586085 
H     2.3676590    0.2462671   -1.7955911 
H     0.7957867   -1.3991674    0.0164368 
C     2.2005617   -2.7421185   -0.9200982 
N     3.0359391   -2.8860137    0.2840448 
S     4.6761709   -3.0933698    0.1940802 
O     4.9386512   -3.8726766   -1.0260941 
O     5.1019126   -3.5805819    1.5143047 
C     5.4807909   -1.4923247   -0.0284565 
C     5.8510322   -0.7697466    1.1005667 
C     6.4880791    0.4527124    0.9209426 
C     6.7484394    0.9557544   -0.3514096 
C     6.3642770    0.2042362   -1.4554076 
C     5.7275849   -1.0274166   -1.3120448 
H     5.4471838   -1.6150749   -2.1833783 
C     6.6540351    0.6864017   -2.8472302 
F     5.5268518    0.7524227   -3.6010665 
F     7.5003603   -0.1532306   -3.4990029 
F     7.2180853    1.9114565   -2.8701565 
H     7.2487037    1.9114553   -0.4766022 
C     6.8634281    1.2618525    2.1303201 
F     7.8949572    2.1018494    1.8844819 
F     7.2269960    0.4780376    3.1721037 
F     5.8295387    2.0282312    2.5615771 
H     5.6530764   -1.1591578    2.0953567 
H     2.7398165   -2.3861526    1.1222409 
H     2.8561749   -2.7274890   -1.8012326 
H    -0.1260110   -0.4297908   -2.0383634 
H     1.0970023   -1.2593869   -3.0216983 
H    -1.0433801   -2.4769949   -3.1506071 
H    -1.1286740   -2.5880349   -1.3886247 
H    -0.2917542   -4.7311834   -2.3108666 
H     1.0035973   -3.8926996   -3.1661273 
H     1.8686141   -4.8609662   -1.0303525 
H     0.6322900   -3.9836070   -0.1207996 
H    -7.0487909   -0.7818264    1.4719506 
C    -6.1477923   -1.3834000    1.4144861 
C    -5.8928829   -2.3587991    0.4168411 
C    -4.5922558   -2.9057904    0.6857983 
C    -3.8314025   -3.9206323    0.0515053 
C    -2.6307680   -4.2854235    0.6123526 
C    -2.1443395   -3.6665716    1.7965993 
C    -2.8467442   -2.6679125    2.4241022 
C    -4.0851254   -2.2677955    1.8762569 
C    -5.0279676   -1.2823445    2.2737492 
H    -4.9196851   -0.5963834    3.1031312 
Ti   -4.4672585   -0.4989896    0.0124286 
Cl   -2.1547265   -0.4953686    0.2350745 
Cl   -4.8774399    1.5442568    1.0568532 
C    -4.1047542   -1.0461660   -2.2507016 
C    -3.8092560    0.3366854   -2.2000744 
C    -5.0321432    1.0348309   -2.0164352 
C    -5.3428658    2.4115289   -1.9831132 
C    -6.6491945    2.7843739   -1.7886936 
C    -7.6776335    1.8198190   -1.6024623 
C    -7.4107848    0.4721230   -1.6224815 
C    -6.0749620    0.0526804   -1.8440931 
C    -5.4874341   -1.2459374   -2.0122782 
C    -6.2145643   -2.5562143   -2.0308768 
H    -5.5024505   -3.3491553   -2.2783897 
H    -6.9817902   -2.5557297   -2.8165691 
C    -6.8437316   -2.8071036   -0.6521758 
H    -7.7768743   -2.2449302   -0.5489977 
H    -7.0916529   -3.8691831   -0.5225690 
H    -8.2105194   -0.2540465   -1.5054007 
H    -8.6980423    2.1632694   -1.4547766 
H    -6.9115139    3.8389942   -1.7791097 
H    -4.5606310    3.1536718   -2.1116622 
H    -2.8312686    0.7834337   -2.3081133 
H    -3.3882534   -1.8451437   -2.4013585 
H    -2.4660672   -2.1890417    3.3215989 
H    -1.1956932   -3.9997973    2.2098182 
H    -2.0425826   -5.0761772    0.1535382 
H    -4.2022697   -4.4231389   -0.8377288 
  123
R,R-[(ebthi)TiCl2]*R-L3h
Ti   -1.3359538   -2.7993425    1.8039267 
Cl   -1.9299988   -3.1807616   -0.4399464 
Cl   -0.8426626   -0.5132291    1.5093470 
C     0.5553429   -3.0894180    3.0880183 
C     1.0817039   -2.8536042    1.7873191 
C     0.7820217   -3.9639704    0.9791966 
C     0.0386607   -4.8908315    1.7700690 
C    -0.0554508   -4.3759517    3.0866897 
C    -0.7070355   -5.0321654    4.2658072 
H    -1.2631284   -5.9158247    3.9340323 
H     0.0498783   -5.3805878    4.9802227 
C    -1.6597285   -4.0231379    4.9208426 
C    -2.4611425   -3.3680748    3.8378502 
C    -3.0522787   -4.0430458    2.7266471 
C    -3.7436630   -3.0790253    1.9501282 
C    -3.5568712   -1.8146270    2.5374157 
C    -2.7533983   -1.9913249    3.7025555 
C    -2.4608822   -0.8887010    4.6736936 
H    -1.3954280   -0.8628464    4.9355441 
C    -2.9090549    0.4803652    4.1395477 
C    -4.2443582    0.4090996    3.3906901 
H    -4.5563859    1.4169035    3.0888284 
C    -4.1363376   -0.4917442    2.1487190 
H    -5.1191920   -0.6416515    1.6847373 
H    -3.4936368   -0.0046811    1.4015783 
H    -5.0257990    0.0187084    4.0592221 
H    -2.9812113    1.1877189    4.9751462 
H    -2.1441044    0.8566354    3.4537981 
H    -2.9995943   -1.1190494    5.6060452 
H    -4.2922667   -3.2769084    1.0420706 
H    -3.0231495   -5.1096384    2.5354685 
H    -2.3168884   -4.5165993    5.6493405 
H    -1.0897446   -3.2645219    5.4687749 
C    -0.3781915   -6.2414309    1.2688235 
C    -0.1606416   -6.3756512   -0.2461370 
C     1.1807867   -5.7740743   -0.6754812 
C     1.2145685   -4.2600561   -0.4201262 
H     0.5534126   -3.7487610   -1.1300865 
H     2.2181524   -3.8516472   -0.5825369 
H     1.3595608   -5.9694525   -1.7394420 
H     1.9944126   -6.2618402   -0.1186553 
H    -0.9677653   -5.8574530   -0.7769960 
H    -0.2117133   -7.4346967   -0.5245103 
H     0.2293201   -6.9961497    1.7924364 
H    -1.4216909   -6.4598256    1.5286466 
H     1.5972919   -1.9641881    1.4564873 
H     0.6367272   -2.4211930    3.9379190 
O    -0.9284705    0.8123353   -1.9375629 
S    -1.9298117    1.8041669   -2.3481614 
O    -2.0508269    2.1895796   -3.7632161 
N    -1.7589837    3.2619759   -1.4965993 
C    -1.1462442    3.2484945   -0.2002835 
C     0.2174535    3.4367609   -0.0429744 
C     0.7604854    3.5125229    1.2764874 
C     2.1419098    3.7304160    1.5082934 
C     2.6363721    3.8051805    2.7893734 
C     1.7762638    3.6717068    3.9010651 
C     0.4302597    3.4698413    3.7109807 
C    -0.1096068    3.3857518    2.4047364 
C    -1.4942978    3.1994226    2.1893889 
C    -1.9984263    3.1204341    0.9193647 
H    -3.0635909    2.9926958    0.7579035 
H    -2.1576441    3.1387248    3.0475062 
H    -0.2431379    3.3714109    4.5596408 
H     2.1828122    3.7334427    4.9068737 
H     3.6985444    3.9720918    2.9482754 
H     2.8115754    3.8394654    0.6600073 
C     1.1182985    3.6561665   -1.2066035 
C     1.9307019    2.6334271   -1.6816141 
C     2.8782087    2.8878995   -2.7053915 
C     2.9773580    4.1357451   -3.2616350 
C     2.1571121    5.2014405   -2.8259662 
C     2.2485521    6.4933623   -3.3961070 
C     1.4616178    7.5222445   -2.9355162 
C     0.5598563    7.2962423   -1.8737692 
C     0.4452294    6.0510894   -1.2992552 
C     1.2259630    4.9616671   -1.7669239 
H    -0.2474429    5.8981963   -0.4756210 
H    -0.0496598    8.1165322   -1.5038295 
H     1.5357344    8.5105421   -3.3803267 
H     2.9571948    6.6559598   -4.2050719 
H     3.6999066    4.3153172   -4.0543218 
H     3.5195618    2.0959012   -3.0731642 
N     1.8386136    1.3706090   -1.0631750 
S     2.4004918   -0.0767928   -1.7317305 
O     2.3858775   -0.0647368   -3.1986641 
O     1.7021808   -1.1216707   -0.9788910 
C     4.1225959   -0.0994902   -1.1977477 
C     5.1355662   -0.2409280   -2.1323378 
C     6.4466433   -0.3499698   -1.6630255 
C     6.7374790   -0.3255611   -0.3048014 
C     5.6868599   -0.1877886    0.6028960 
C     4.3729688   -0.0716942    0.1706084 
H     3.5581472    0.0321346    0.8830752 
C     5.9708308   -0.1277962    2.0788319 
F     6.0305208    1.1561565    2.5198248 
F     5.0070194   -0.7425497    2.8012265 
F     7.1461100   -0.7087852    2.3979403 
H     7.7613859   -0.4177984    0.0460023 
C     7.5457763   -0.5265288   -2.6741105 
F     7.4362369   -1.7146582   -3.3206721 
F     7.5060498    0.4371170   -3.6257317 
F     8.7725095   -0.4879556   -2.1156872 
H     4.9146729   -0.2707271   -3.1982012 
H     0.9699737    1.1889922   -0.5590101 
H    -1.3923049    3.9558195   -2.1507642 
C    -3.5326361    1.1669013   -1.8226203 
C    -3.7568067   -0.1920471   -2.0412958 
C    -5.0235358   -0.6940485   -1.7762322 
C    -6.0294810    0.1134459   -1.2449253 
C    -5.7598703    1.4559278   -1.0189456 
C    -4.5193436    2.0099399   -1.3380175 
H    -4.3336669    3.0726678   -1.2066442 
C    -6.8245941    2.3600835   -0.4641750 
F    -6.3146612    3.2322926    0.4393532 
F    -7.8108683    1.6767982    0.1533881 
F    -7.4076130    3.1059325   -1.4381633 
H    -7.0060965   -0.3065797   -1.0174662 
C    -5.3648339   -2.1275964   -2.0766958 
F    -5.6387969   -2.8299040   -0.9472749 
F    -4.3859709   -2.7732133   -2.7309101 
F    -6.4809047   -2.2047334   -2.8488786 
H    -2.9664706   -0.8334096   -2.4208054 
  123
R,R-[(ebthi)TiCl2]*S-L3h
H    -7.4579822    5.8141854   -2.9461963 
C    -6.7364186    5.0411038   -2.6965150 
C    -6.3794514    4.0976079   -3.6302263 
C    -5.4495375    3.0787895   -3.3103404 
C    -5.0652960    2.1023631   -4.2615332 
C    -4.1419351    1.1434156   -3.9441976 
C    -3.5900269    1.0829928   -2.6412196 
C    -3.9667744    1.9880925   -1.6590083 
C    -4.8814792    3.0343347   -1.9985515 
C    -5.2613531    4.0308583   -1.0641979 
C    -6.1654959    5.0087674   -1.4065008 
H    -6.4435246    5.7646954   -0.6769972 
H    -4.8308936    4.0166035   -0.0671228 
C    -3.5200442    1.8560627   -0.2448776 
C    -2.2648458    2.2640137    0.1783267 
C    -1.8945258    2.1853296    1.5424094 
C    -2.7708019    1.7058220    2.4766723 
C    -4.0736527    1.3008862    2.1013909 
C    -5.0086012    0.8508908    3.0637597 
C    -6.2813518    0.4911066    2.6904516 
C    -6.6585481    0.5485490    1.3329563 
C    -5.7682892    0.9703290    0.3728982 
C    -4.4568384    1.3758741    0.7258751 
H    -6.0723732    0.9963049   -0.6691605 
H    -7.6605462    0.2471670    1.0405447 
H    -6.9959714    0.1515169    3.4351755 
H    -4.6970568    0.7989273    4.1044812 
H    -2.4824450    1.6604790    3.5239225 
H    -0.9195217    2.5499862    1.8494773 
N    -1.3286107    2.8413987   -0.7270718 
S     0.1277273    2.0065814   -1.0410719 
O    -0.0835021    0.5714738   -0.7661923 
O     0.5598499    2.4745222   -2.3616860 
C     1.2879554    2.6100614    0.1903419 
C     1.8407217    3.8718311    0.0064334 
C     2.7749830    4.3090919    0.9377549 
C     3.1381791    3.5186901    2.0269852 
C     2.5577095    2.2642103    2.1746013 
C     1.6389552    1.7826739    1.2465821 
H     1.2196712    0.7854351    1.3331985 
C     2.9629386    1.4136894    3.3475142 
F     4.1359998    0.7740093    3.1228175 
F     2.0390930    0.4805967    3.6449144 
F     3.1420420    2.1669573    4.4626142 
H     3.8656689    3.8798838    2.7511210 
C     3.4380952    5.6499989    0.7888084 
F     2.9201555    6.3774569   -0.2205532 
F     4.7675357    5.5182976    0.5464555 
F     3.3238048    6.3909252    1.9185296 
H     1.5576513    4.4878234   -0.8431002 
H    -1.7036309    3.2088782   -1.6039011 
N    -2.5695190    0.1172500   -2.4180243 
S    -2.8840713   -1.5427171   -2.3241685 
O    -4.0326213   -1.8350751   -3.1865999 
O    -1.5833351   -2.1918721   -2.5238934 
C    -3.3522749   -1.8601973   -0.6149882 
C    -4.6356490   -2.2900620   -0.3234051 
C    -4.9506339   -2.5511932    1.0108439 
C    -4.0183112   -2.3716148    2.0231602 
C    -2.7380328   -1.9268654    1.6887117 
C    -2.3866886   -1.6742274    0.3717851 
H    -1.3871755   -1.3327302    0.1197708 
C    -1.7150622   -1.7802983    2.7802348 
F    -1.2227753   -2.9927755    3.1530464 
F    -0.6650009   -1.0261071    2.4064587 
F    -2.2431866   -1.2226468    3.8958686 
H    -4.2778320   -2.5703945    3.0596951 
C    -6.3110815   -3.1019871    1.3357610 
F    -6.3447136   -4.4508660    1.1533354 
F    -6.6713529   -2.8724005    2.6158726 
F    -7.2759541   -2.5838566    0.5441850 
H    -5.3699301   -2.4258385   -1.1132106 
H    -1.8539117    0.3554857   -1.7294712 
H    -3.8105865    0.4197235   -4.6820228 
H    -5.4928911    2.1416069   -5.2606321 
H    -6.8058237    4.1172207   -4.6305430 
Ti    3.9124951   -1.8326148   -0.6663253 
Cl    3.5548143    0.4413633   -1.1943966 
Cl    2.5820623   -1.8342210    1.2759848 
C     5.5980435   -3.0346324    0.3963441 
C     6.0750925   -2.8194049   -0.9265923 
C     6.3165217   -1.4270878   -1.0684187 
C     6.0737285   -0.8043337    0.1934401 
C     5.6150569   -1.7904707    1.0821101 
H     5.3103854   -1.6254958    2.1061929 
C     6.4088753    0.6257778    0.4696763 
C     7.4743786    1.1094074   -0.5262074 
C     7.0513789    0.8097901   -1.9671465 
H     7.7729295    1.2377731   -2.6727897 
C     6.9267229   -0.7004902   -2.2310978 
H     6.3595450   -0.8719025   -3.1538137 
H     7.9261928   -1.1292860   -2.4054189 
H     6.0850974    1.2907199   -2.1569691 
H     7.6371896    2.1858828   -0.3981407 
H     8.4309764    0.6112429   -0.3116319 
H     5.5110512    1.2511169    0.3781070 
H     6.7631011    0.7215827    1.5031076 
C     6.2881592   -3.8752526   -1.9725597 
H     6.1526808   -4.8577111   -1.5094157 
C     5.2901369   -3.6908412   -3.1289793 
C     3.9586827   -3.2832064   -2.5766941 
C     3.2417349   -2.1054526   -2.8910667 
C     2.0386255   -2.0967774   -2.1329536 
C     1.9934104   -3.2873401   -1.3759983 
C     3.1976950   -4.0054546   -1.6078394 
C     3.4315010   -5.3909938   -1.0713869 
C     2.0960444   -6.0301374   -0.6609198 
C     1.2850938   -5.0770966    0.2217210 
C     0.8661563   -3.8259797   -0.5581401 
H     0.4794397   -3.0538932    0.1160388 
H     0.0495979   -4.0727729   -1.2521616 
H     0.3935867   -5.5820368    0.6111469 
H     1.8931236   -4.7793239    1.0863033 
H     2.2891744   -6.9724488   -0.1353091 
H     1.5148428   -6.2754803   -1.5611532 
H     3.9304539   -5.9999506   -1.8369062 
H     4.0999216   -5.3788328   -0.2012982 
H     1.2887599   -1.3170538   -2.1216070 
H     3.5754920   -1.3339929   -3.5738982 
H     5.6401391   -2.9176138   -3.8199756 
H     5.1984500   -4.6190616   -3.7096752 
H     7.3204837   -3.8372304   -2.3444796 
H     5.3171464   -3.9911247    0.8210097 
  115
R,R-[(ebi)TiCl2]*R-L3h
O    -3.7751990    1.6431768   -3.7561794 
S    -3.8242867    2.1582703   -2.3845746 
O    -4.7466820    3.2399609   -2.0207451 
N    -4.2432448    0.9071021   -1.3441958 
C    -3.8108878   -0.4341565   -1.3472918 
C    -4.1534603   -1.2233707   -0.2486977 
C    -3.8248004   -2.6094900   -0.2522106 
C    -4.1789775   -3.4749147    0.8139345 
C    -3.8458531   -4.8088807    0.7787857 
C    -3.1464957   -5.3518674   -0.3198055 
C    -2.8004471   -4.5433021   -1.3752656 
C    -3.1338141   -3.1684601   -1.3721702 
C    -2.8067986   -2.3269519   -2.4570432 
C    -3.1307151   -0.9958388   -2.4530240 
H    -2.8698853   -0.3801574   -3.3040227 
H    -2.2846517   -2.7493513   -3.3122216 
H    -2.2619920   -4.9446712   -2.2310678 
H    -2.8830491   -6.4056946   -0.3289941 
H    -4.1238374   -5.4535817    1.6085069 
H    -4.7219441   -3.0739821    1.6642016 
C    -4.9842486   -0.6677432    0.8528765 
C    -4.4881171   -0.4535490    2.1314729 
C    -5.3282659    0.0286139    3.1679891 
C    -6.6503623    0.2917768    2.9315753 
C    -7.2082205    0.0917156    1.6465517 
C    -8.5725037    0.3642234    1.3821268 
C    -9.1049549    0.1408768    0.1347713 
C    -8.2909051   -0.3815787   -0.8918844 
C    -6.9607417   -0.6484139   -0.6683170 
C    -6.3698523   -0.4034128    0.5981029 
H    -6.3521671   -1.0541240   -1.4702981 
H    -8.7194234   -0.5747566   -1.8717704 
H   -10.1507610    0.3575573   -0.0654576 
H    -9.1905767    0.7527552    2.1884412 
H    -7.2846079    0.6682522    3.7308807 
H    -4.8961125    0.1913137    4.1520359 
N    -3.1576173   -0.7744715    2.5101005 
S    -1.7864771   -0.0187862    1.8437093 
O    -2.1996724    1.0503173    0.9263077 
O    -0.9108472    0.2670615    2.9927324 
C    -0.9820001   -1.3113651    0.8926362 
C    -0.8113381   -2.5602938    1.4794654 
C    -0.1322507   -3.5320301    0.7572804 
C     0.3623924   -3.2699406   -0.5176031 
C     0.1698304   -2.0110434   -1.0703169 
C    -0.4958268   -1.0105870   -0.3677089 
H    -0.6529338   -0.0283005   -0.7982146 
C     0.6811558   -1.7416526   -2.4563779 
F     0.5278965   -2.8279934   -3.2610878 
F     0.0278994   -0.7187147   -3.0494947 
F     1.9977826   -1.4379482   -2.4757361 
H     0.8812704   -4.0429160   -1.0773585 
C     0.1103056   -4.8788131    1.3736610 
F     1.3140997   -4.9251962    2.0070326 
F     0.1232649   -5.8706282    0.4540384 
F    -0.8224414   -5.1994603    2.2978482 
H    -1.2098167   -2.7731766    2.4675577 
H    -3.0275649   -0.8166082    3.5212485 
H    -4.5491316    1.2713661   -0.4432117 
C    -2.1729261    2.7230702   -1.9397718 
C    -2.0528823    3.4697124   -0.7732515 
C    -0.8063551    3.9842541   -0.4471182 
C     0.3002616    3.7709010   -1.2648678 
C     0.1416090    3.0286477   -2.4291910 
C    -1.0956594    2.4858035   -2.7825438 
H    -1.2216445    1.9262882   -3.7069647 
C     1.2930849    2.8669113   -3.3831315 
F     1.5378843    1.5742615   -3.6847373 
F     2.4398608    3.3940752   -2.9086555 
F     1.0306703    3.4943503   -4.5637318 
H     1.2663917    4.1912525   -1.0074405 
C    -0.6779754    4.7804131    0.8201824 
F    -1.7174908    5.6361154    0.9789414 
F    -0.6643196    3.9837745    1.9164038 
F     0.4519112    5.5208743    0.8504866 
H    -2.9158185    3.6559376   -0.1400208 
Ti    4.2108505    0.0618522    0.7429658 
Cl    3.4723759   -2.1344936    0.6001038 
Cl    2.2770113    1.0962064   -0.0655112 
C     5.5453456    1.4077939   -0.6479364 
C     6.4497861    0.6390886    0.1334283 
C     6.3726602   -0.7093165   -0.3419994 
C     7.0755555   -1.8832806    0.0244154 
C     6.8424542   -3.0325972   -0.6902114 
C     5.9179720   -3.0608561   -1.7711687 
C     5.2130427   -1.9436494   -2.1442151 
C     5.4273469   -0.7432565   -1.4325341 
C     4.8847051    0.5620807   -1.5703938 
H     4.1136891    0.8592505   -2.2671461 
H     4.5085367   -1.9739973   -2.9695628 
H     5.7770553   -3.9920139   -2.3138370 
H     7.3821173   -3.9417194   -0.4383161 
H     7.8015083   -1.8679334    0.8330284 
C     7.3965095    1.1455939    1.1811451 
H     7.3570840    2.2381924    1.1966293 
C     7.0046033    0.5715193    2.5533898 
C     5.5115360    0.5729988    2.6792298 
C     4.6839805   -0.5373275    2.9706513 
C     3.3293004   -0.1230861    2.9905198 
C     3.3063581    1.2909797    2.8345590 
C     2.2520594    2.2300047    2.8769907 
C     2.5573278    3.5596100    2.7264510 
C     3.8886208    3.9958358    2.4902855 
C     4.9321747    3.1050813    2.4096554 
C     4.6567861    1.7273537    2.5954866 
H     5.9476167    3.4559046    2.2495099 
H     4.0807298    5.0600458    2.3811905 
H     1.7692674    4.3027654    2.7869812 
H     1.2294763    1.8952046    3.0238276 
H     2.4675196   -0.7591759    3.1402214 
H     5.0396181   -1.5539392    3.0904706 
H     7.3653914   -0.4571554    2.6544433 
H     7.4603504    1.1550466    3.3651965 
H     8.4270694    0.8659412    0.9257255 
H     5.3725695    2.4720209   -0.5293897 
  115
R,R-[(ebi)TiCl2]*S-L3h
H    -0.0353842   -2.8246949   -5.7970950 
C    -0.5846022   -2.2054180   -5.0932084 
C    -1.3956466   -2.7826463   -4.1470305 
C    -2.1163007   -1.9852447   -3.2270724 
C    -2.9929603   -2.5588461   -2.2804683 
C    -3.7105551   -1.7783588   -1.4144958 
C    -3.5614585   -0.3693358   -1.4258568 
C    -2.7088937    0.2420970   -2.3380720 
C    -1.9856696   -0.5622887   -3.2683002 
C    -1.1445139    0.0008430   -4.2624350 
C    -0.4664307   -0.8009439   -5.1505329 
H     0.1697981   -0.3462502   -5.9056606 
H    -1.0415230    1.0797441   -4.3245629 
C    -2.5947663    1.7235606   -2.4519799 
C    -1.4705472    2.3916216   -1.9941760 
C    -1.2805901    3.7712313   -2.2336437 
C    -2.2291410    4.4894604   -2.9143029 
C    -3.4125086    3.8632137   -3.3757055 
C    -4.4103750    4.5913624   -4.0683375 
C    -5.5405307    3.9635810   -4.5346390 
C    -5.7133161    2.5767807   -4.3353534 
C    -4.7653847    1.8415473   -3.6638187 
C    -3.5962068    2.4602037   -3.1540006 
H    -4.9077767    0.7751408   -3.5153699 
H    -6.6052721    2.0868539   -4.7163977 
H    -6.3041142    4.5301827   -5.0607923 
H    -4.2627003    5.6574724   -4.2247457 
H    -2.0881351    5.5520312   -3.0990750 
H    -0.3726798    4.2480712   -1.8723270 
N    -0.4865671    1.6538565   -1.2698836 
S    -0.7450527    1.4450244    0.4004584 
O    -0.4555224    0.0548776    0.7600231 
O    -2.0738724    2.0221615    0.6762582 
C     0.4754398    2.4739977    1.2269085 
C     0.2603316    3.8457184    1.2747453 
C     1.2105787    4.6348218    1.9142356 
C     2.3360487    4.0715363    2.5126727 
C     2.5070274    2.6921273    2.4528475 
C     1.5830634    1.8733279    1.8072582 
H     1.7186431    0.7957540    1.7548363 
C     3.6940347    2.0427919    3.1108042 
F     4.2962975    1.1534899    2.2945075 
F     4.6299489    2.9429402    3.4854946 
F     3.3268237    1.3647698    4.2290672 
H     3.0650326    4.6984228    3.0181599 
C     0.9773956    6.1182959    1.9788597 
F     2.0963425    6.8032177    2.2920674 
F     0.5262451    6.6039179    0.7968794 
F     0.0415176    6.4355039    2.9101937 
H    -0.6319360    4.2882000    0.8371744 
H     0.4887838    1.8597510   -1.4886324 
N    -4.3081576    0.4549161   -0.5528189 
S    -5.1705810   -0.0685721    0.7993191 
O    -5.5608341    1.1736263    1.4755745 
O    -6.1823169   -1.0337535    0.3569419 
C    -4.0213345   -0.9506849    1.8742693 
C    -3.1019425   -0.2070941    2.6084099 
C    -2.1843576   -0.8895423    3.3928618 
C    -2.1904425   -2.2821214    3.4746759 
C    -3.1451046   -2.9878133    2.7541109 
C    -4.0727224   -2.3343233    1.9416440 
H    -4.8219443   -2.8951115    1.3887893 
C    -3.2277693   -4.4842370    2.8553449 
F    -3.3731182   -5.0621429    1.6386704 
F    -2.1318361   -5.0270399    3.4269549 
F    -4.2959564   -4.8733741    3.5984940 
H    -1.4611268   -2.7998138    4.0930818 
C    -1.1545134   -0.1339419    4.1859408 
F     0.0895341   -0.6179253    3.9842957 
F    -1.1316665    1.1815520    3.8832977 
F    -1.3955727   -0.2270103    5.5224645 
H    -3.0977127    0.8760592    2.5561762 
H    -3.9056553    1.3765357   -0.3785887 
H    -4.4107317   -2.2509927   -0.7379031 
H    -3.1093624   -3.6396588   -2.2529570 
H    -1.5021698   -3.8635599   -4.0904758 
Ti    3.2523442   -1.6083958   -0.8112226 
Cl    2.6661687   -1.8234582    1.4388640 
Cl    2.8716757    0.7013154   -1.0141278 
C     1.9425093   -1.7893661   -2.7586569 
C     0.9883996   -1.6244959   -1.7294471 
C     0.9706230   -2.8166406   -0.9596019 
C     0.1595381   -3.2316012    0.1194520 
C     0.3877476   -4.4690132    0.6669649 
C     1.4222578   -5.3182973    0.1858194 
C     2.2344053   -4.9423438   -0.8571592 
C     2.0119228   -3.6790555   -1.4611293 
C     2.6043164   -3.0310547   -2.5987402 
C     3.6536760   -3.6017050   -3.5030346 
H     3.8406853   -2.8905430   -4.3136245 
C     4.9382058   -3.8509390   -2.6979292 
C     5.1430884   -2.7270406   -1.7266718 
C     5.2064463   -2.8335786   -0.3127285 
C     5.4796791   -1.5629028    0.2458895 
C     5.6760403   -0.6512050   -0.8245389 
C     6.0529829    0.7094196   -0.8519572 
C     6.1628971    1.3336179   -2.0693658 
C     5.8919743    0.6462062   -3.2848122 
C     5.5200898   -0.6763753   -3.2952410 
C     5.4164404   -1.3577663   -2.0561723 
H     5.3402252   -1.1943196   -4.2333502 
H     5.9948597    1.1827940   -4.2244104 
H     6.4624395    2.3774868   -2.1145000 
H     6.2451352    1.2426035    0.0749866 
H     5.5502531   -1.3307867    1.2995671 
H     5.0319447   -3.7470133    0.2454564 
H     4.8651440   -4.7887507   -2.1393530 
H     5.8059982   -3.9407052   -3.3649292 
H     3.2957662   -4.5308675   -3.9669529 
H     3.0043236   -5.6122515   -1.2302883 
H     1.5614310   -6.2905013    0.6512742 
H    -0.2275836   -4.8175521    1.4919721 
H    -0.6138567   -2.5702498    0.4981135 
H     0.3480704   -0.7687584   -1.5794550 
H     2.1741621   -1.0638689   -3.5295371 
  46
[(C5H4tBu)2TiCl]
Ti    0.0014183    0.1445830    0.0018567 
Cl   -0.0089215   -2.2364741   -0.0105719 
C    -1.8170068    1.6667172   -0.2917595 
C    -0.8441109    1.9362021   -1.2883699 
C    -0.7421653    0.7987740   -2.1235144 
C    -1.6802230   -0.1604090   -1.6495390 
C    -2.3540068    0.3725783   -0.5185601 
C    -3.4831367   -0.2575931    0.2774068 
C    -3.8108773   -1.6598558   -0.2488397 
H    -4.6229035   -2.0962281    0.3433675 
H    -2.9400070   -2.3195785   -0.1805739 
H    -4.1384451   -1.6225651   -1.2938833 
C    -3.1039573   -0.3510148    1.7660688 
H    -3.9436287   -0.7541082    2.3446726 
H    -2.8505572    0.6335016    2.1739030 
H    -2.2414423   -1.0130219    1.9045893 
C    -4.7308049    0.6364453    0.1323123 
H    -5.0172697    0.7352015   -0.9206287 
H    -4.5485148    1.6394098    0.5320532 
H    -5.5740154    0.1985436    0.6795443 
H    -1.8265951   -1.1480086   -2.0643147 
H    -0.0819072    0.6806103   -2.9746785 
H    -0.2560611    2.8415407   -1.3691805 
H    -2.1042670    2.3411612    0.5061155 
C     2.3557327    0.3738051    0.5198664 
C     1.8179700    1.6678486    0.2941244 
C     0.8451341    1.9362413    1.2912256 
C     0.7446276    0.7985550    2.1260893 
C     1.6839400   -0.1591906    1.6518925 
H     1.8291046   -1.1478848    2.0643829 
H     0.0830985    0.6784799    2.9759643 
H     0.2564433    2.8409734    1.3727197 
H     2.1031352    2.3425248   -0.5042532 
C     3.4831017   -0.2570590   -0.2780237 
C     4.7306196    0.6374119   -0.1350806 
H     5.5733755    0.1990423   -0.6827008 
H     4.5474967    1.6400635   -0.5353080 
H     5.0180995    0.7368216    0.9175225 
C     3.8121247   -1.6588745    0.2486520 
H     4.1406920   -1.6207048    1.2933460 
H     4.6236914   -2.0955548   -0.3439804 
H     2.9412450   -2.3187107    0.1818172 
C     3.1020645   -0.3517523   -1.7661904 
H     3.9412131   -0.7543026   -2.3459464 
H     2.2401070   -1.0148392   -1.9029850 
H     2.8468626    0.6322297   -2.1742799 
  60
[(C5H4cyHept)2TiCl]
Ti    0.0055364   -0.0295317    0.5138988 
Cl    0.1004343   -0.1980630   -1.8598495 
C    -2.1639087   -1.0479311    0.6665208 
C    -1.7969783   -0.6003578    1.9613149 
C    -0.6498541   -1.3252042    2.3787479 
C    -0.2823700   -2.2105903    1.3367339 
C    -1.2248000   -2.0423191    0.2867007 
H    -1.2134168   -2.5502065   -0.6693057 
H     0.5583301   -2.8929764    1.3444340 
H    -0.1231250   -1.1956113    3.3160975 
H    -2.2970248    0.1705391    2.5329285 
C    -3.3635682   -0.6116679   -0.1321678 
C    -3.4671693    0.9201611   -0.1935187 
C    -4.7088892    1.4956649   -0.8857238 
H    -4.5343945    2.5691348   -1.0315181 
C    -5.9996193    1.3092426   -0.0735236 
H    -6.6949163    2.1310865   -0.2877337 
C    -6.7384713   -0.0164978   -0.3107926 
C    -5.8389783   -1.2458820   -0.5003408 
H    -6.4549889   -2.1436371   -0.3635330 
C    -4.6186241   -1.3221022    0.4272690 
H    -4.3515958   -2.3752246    0.5808259 
H    -4.8575470   -0.9202634    1.4227486 
H    -5.4830547   -1.2869312   -1.5389080 
H    -7.3788735    0.0785483   -1.1980756 
H    -7.4159328   -0.1909917    0.5360595 
H    -5.7466050    1.4039004    0.9920128 
H    -4.8210151    1.0680003   -1.8925343 
H    -2.5637405    1.2893608   -0.7001401 
H    -3.4329737    1.3233174    0.8291278 
H    -3.2187702   -0.9802810   -1.1594459 
C     2.1448448    1.0655676    0.5986982 
C     1.1804354    2.0021879    0.1456222 
C     0.2219965    2.2134926    1.1726431 
C     0.6071508    1.4116864    2.2751157 
C     1.7794404    0.6930614    1.9175351 
H     2.2986799   -0.0219813    2.5436904 
H     0.0796774    1.3328094    3.2164215 
H    -0.6388201    2.8701578    1.1238827 
H     1.1560592    2.4377441   -0.8451529 
C     3.3533631    0.5951772   -0.1649180 
H     3.1454074    0.7572902   -1.2332464 
C     4.5449854    1.4916131    0.2299532 
C     5.9071932    1.1386193   -0.3805365 
H     6.5858671    1.9742925   -0.1668256 
C     6.5159064   -0.1504210    0.1915499 
H     7.6115918   -0.0904337    0.1582936 
H     6.2531627   -0.2053685    1.2576546 
C     6.0866190   -1.4467966   -0.5126693 
C     4.6220890   -1.4899936   -0.9722022 
H     4.3644700   -2.5332846   -1.1932472 
H     4.5166641   -0.9535263   -1.9251938 
C     3.6020367   -0.9135637    0.0196595 
H     3.9076274   -1.1278352    1.0539100 
H     2.6383280   -1.4199766   -0.1279723 
H     6.7259713   -1.6122885   -1.3906341 
H     6.2788598   -2.2886320    0.1666572 
H     5.8350952    1.0791656   -1.4763029 
H     4.2821387    2.5246990   -0.0357687 
H     4.6432213    1.4720012    1.3260353 
  108
(C5H4tBu)2TiCl]*R,R-L1c
S    -2.5596011    3.7779085   -1.6895368 
C    -1.0187003    3.0819622   -1.5561968 
N     0.0959114    3.7839583   -1.2562277 
H     0.9778427    3.2825908   -1.1902523 
C     0.1003730    5.1337996   -0.7020315 
H    -0.8457351    5.6040408   -0.9972321 
C     1.2688812    5.9488071   -1.2601813 
C     1.2774179    7.3600787   -0.6652605 
C     1.3229024    7.3157453    0.8636910 
C     0.1544454    6.4995963    1.4228916 
H    -0.7986254    6.9869629    1.1701442 
H     0.2092658    6.4355064    2.5159380 
C     0.1758837    5.0843781    0.8421646 
N    -0.9006665    4.2485828    1.3620224 
C    -0.7017187    3.0242539    1.9082271 
S     0.7818931    2.5336353    2.5631836 
N    -1.8378950    2.2479480    1.9284568 
C    -1.9946871    0.9662637    2.4785204 
C    -3.1960459    0.6867860    3.1368461 
C    -3.4008865   -0.5747742    3.6856337 
C    -2.4377134   -1.5747872    3.5968604 
C    -1.2631267   -1.2846136    2.9106760 
C    -1.0298792   -0.0372710    2.3400573 
H    -0.1125083    0.1578143    1.7981291 
C    -0.1872762   -2.3286048    2.8444977 
F     0.6314448   -2.2634750    3.9349020 
F    -0.6854619   -3.5862982    2.8188993 
F     0.6065007   -2.1879554    1.7620656 
H    -2.5995705   -2.5522012    4.0429425 
C    -4.6946245   -0.8849706    4.3788389 
F    -5.3331178    0.2257817    4.8118236 
F    -4.5118966   -1.6847132    5.4580127 
F    -5.5634701   -1.5374096    3.5587157 
H    -3.9510939    1.4633879    3.2283949 
H    -2.7099448    2.7118321    1.6883233 
H    -1.8187382    4.4395428    0.9670687 
H     1.1150445    4.5974898    1.1332643 
H     1.3108081    8.3291947    1.2818429 
H     2.2681835    6.8549126    1.1851176 
H     2.1327141    7.9213450   -1.0591629 
H     0.3712685    7.8928871   -0.9874618 
H     1.1903507    5.9879471   -2.3532367 
H     2.2134273    5.4402999   -1.0175230 
N    -0.7868012    1.7389674   -1.7467333 
C    -1.7444530    0.7537209   -2.0482774 
C    -2.6766849    0.9120254   -3.0743935 
C    -3.5913419   -0.1089245   -3.3215975 
C    -3.5899205   -1.2937713   -2.5935774 
C    -2.6214977   -1.4472966   -1.6050242 
C    -1.7080951   -0.4388549   -1.3217070 
H    -0.9644508   -0.5736019   -0.5421927 
C    -2.6173192   -2.7031171   -0.7844950 
F    -3.5263681   -2.6466907    0.2260666 
F    -2.9296082   -3.7954317   -1.5218607 
F    -1.4154026   -2.9401886   -0.2112666 
H    -4.3098280   -2.0815952   -2.7960374 
C    -4.6143847    0.1089541   -4.3993778 
F    -5.5708939    0.9940334   -4.0092291 
F    -5.2543887   -1.0280340   -4.7476779 
F    -4.0621751    0.6169381   -5.5289103 
H    -2.6788564    1.8109719   -3.6803529 
H     0.0867802    1.3716598   -1.3764343 
H     3.9323046    1.0798161    1.2238551 
C     4.3534986    0.0929988    1.3573873 
C     3.8201850   -0.9082002    2.2081451 
C     4.6219076   -2.0609399    2.0725658 
C     5.6535653   -1.7658973    1.1397181 
C     5.4986464   -0.4288851    0.6888048 
C     6.4507470    0.3574920   -0.1924296 
C     7.3496495   -0.5805414   -1.0074603 
H     7.9782877   -1.1997267   -0.3589388 
H     8.0119266    0.0060807   -1.6533768 
H     6.7505259   -1.2428192   -1.6421739 
C     7.3327283    1.2260575    0.7276461 
H     8.0511099    1.8019585    0.1320979 
H     6.7204030    1.9284963    1.3032235 
H     7.8912470    0.6014483    1.4334067 
C     5.6756324    1.2712806   -1.1528450 
H     5.0447335    0.6803964   -1.8252238 
H     5.0304022    1.9706214   -0.6117745 
H     6.3743168    1.8567945   -1.7614125 
Ti    3.5753377   -1.6662210   -0.0186390 
Cl    1.9047503   -0.0418461   -0.5663920 
C     4.3348093   -3.2488369   -1.6234377 
C     4.1674460   -3.8964633   -0.3707586 
C     2.7899225   -3.8628572   -0.0352414 
C     2.1100089   -3.2300194   -1.1080628 
C     3.0505700   -2.8631511   -2.1022115 
C     2.7589126   -2.3139119   -3.4871356 
C     3.1163712   -3.4226953   -4.5004401 
H     2.5523099   -4.3378667   -4.2898046 
H     2.8728650   -3.0931109   -5.5173833 
H     4.1842441   -3.6624607   -4.4633894 
C     1.2742132   -1.9621801   -3.6467808 
H     1.0954104   -1.5677640   -4.6533770 
H     0.9672641   -1.2052203   -2.9188227 
H     0.6399915   -2.8464392   -3.5164158 
C     3.6130454   -1.0723418   -3.7884653 
H     3.3320445   -0.2447260   -3.1300305 
H     4.6805262   -1.2795374   -3.6540187 
H     3.4597190   -0.7549225   -4.8266316 
H     1.0500207   -3.0180885   -1.1354883 
H     2.3364116   -4.2576986    0.8653902 
H     4.9589956   -4.3208243    0.2321117 
H     5.2736640   -3.1284053   -2.1501867 
H     6.4167678   -2.4598306    0.8128942 
H     4.4612403   -3.0141212    2.5613257 
H     2.9281965   -0.8117826    2.8151426 
  122
[(C5H4cyHept)2TiCl]*S,S-L1c
H     2.5522781    4.4853121    2.2497728 
C     2.8804137    4.4982093    1.2035864 
C     1.6739115    4.2646801    0.2921486 
N     0.9871922    3.0215602    0.6317442 
C    -0.3604621    2.8622543    0.6654850 
S    -1.4482496    4.1454414    0.4495968 
N    -0.7454451    1.5609882    0.8736522 
C    -2.0268644    1.0041450    0.9967065 
C    -3.1221113    1.6802551    1.5334115 
C    -4.3506224    1.0274107    1.6199314 
C    -4.5136302   -0.2946765    1.2371994 
C    -3.3931767   -0.9702593    0.7549117 
C    -2.1659387   -0.3401113    0.6178470 
H    -1.3122405   -0.8752141    0.2103754 
C    -3.5597580   -2.4174756    0.3994406 
F    -2.4502078   -2.9562918   -0.1535911 
F    -3.8521403   -3.1659638    1.4969011 
F    -4.5762319   -2.6115168   -0.4766680 
H    -5.4766831   -0.7925809    1.3072341 
C    -5.5183379    1.8219849    2.1314907 
F    -5.2537882    2.3937558    3.3337630 
F    -6.6336542    1.0770564    2.2819557 
F    -5.8352986    2.8382460    1.2860870 
H    -3.0214270    2.6992421    1.8840725 
H    -0.0089977    0.8608555    0.7855415 
H     1.5636419    2.1847417    0.6566688 
H     0.9470325    5.0714551    0.4449896 
C     2.1215266    4.2822940   -1.1907042 
N     0.9885939    3.9391715   -2.0493664 
C     0.7836919    2.6497449   -2.4526185 
S     2.0705434    1.6069602   -2.7972411 
N    -0.5478513    2.3399294   -2.5982938 
C    -1.2068331    1.1160118   -2.7602403 
C    -0.5945213   -0.1410291   -2.7520511 
C    -1.3758087   -1.2835716   -2.9013914 
C    -2.7572118   -1.2313638   -3.0327900 
C    -3.3524648    0.0283318   -3.0069865 
C    -2.6040011    1.1889410   -2.8787528 
H    -3.0975468    2.1587066   -2.8600949 
C    -4.8477313    0.1533899   -3.0745553 
F    -5.4415996   -0.9685755   -3.5356219 
F    -5.2383471    1.1709970   -3.8816982 
F    -5.3841782    0.4078309   -1.8511085 
H    -3.3481720   -2.1327516   -3.1514399 
C    -0.6587530   -2.6038215   -2.9042978 
F    -0.0582365   -2.8581439   -1.7108916 
F    -1.4775393   -3.6449783   -3.1612593 
F     0.3300666   -2.6364032   -3.8363806 
H     0.4778862   -0.2193361   -2.6284601 
H    -1.1905278    3.1086862   -2.4241857 
H     0.1537672    4.4874333   -1.8492094 
C     2.7396590    5.6378470   -1.5271155 
C     3.9422083    5.9047169   -0.6160945 
C     3.5532159    5.8319197    0.8626916 
H     2.8593693    6.6515252    1.0975152 
H     4.4368039    5.9724526    1.4962854 
H     4.7204715    5.1561302   -0.8244588 
H     4.3756835    6.8846754   -0.8470064 
H     3.0424248    5.6428429   -2.5805695 
H     1.9876583    6.4296563   -1.3976005 
H     2.8780911    3.5025636   -1.3446512 
H     3.6001502    3.6770202    1.0754359 
Ti    2.5623966   -2.8393261    0.5333007 
Cl    1.7410182   -0.5931758    0.3292661 
C     4.4665594   -2.0774457   -0.7158160 
C     3.4378650   -2.4180845   -1.6314382 
C     3.1588691   -3.8046301   -1.5189513 
C     4.0297924   -4.3293112   -0.5310345 
C     4.8216912   -3.2627165   -0.0204565 
H     5.5691184   -3.3439691    0.7603474 
H     4.0716130   -5.3613495   -0.2100518 
H     2.4184881   -4.3598475   -2.0819030 
H     2.9144770   -1.7107771   -2.2638081 
C     5.0676617   -0.7103842   -0.5459951 
H     4.3278632    0.0130524   -0.9186359 
C     5.3852084   -0.3949056    0.9296938 
C     5.2657159    1.0840940    1.3124119 
C     5.8434545    2.0831899    0.2977967 
H     6.0131333    3.0367436    0.8148047 
C     7.1366490    1.6392207   -0.4020578 
H     7.6936657    2.5330299   -0.7107711 
H     7.7880117    1.1007830    0.3015353 
C     6.8828284    0.7909135   -1.6550448 
H     6.1824369    1.3422878   -2.2994893 
H     7.8175360    0.7006800   -2.2247000 
C     6.3361386   -0.6199879   -1.4262012 
H     7.1101056   -1.2507729   -0.9646471 
H     6.1184578   -1.0663521   -2.4055982 
H     5.0944765    2.2920188   -0.4799828 
H     5.7572177    1.2260493    2.2841437 
H     4.2030231    1.3170324    1.4703882 
H     6.3952948   -0.7614268    1.1570376 
H     4.7060434   -0.9636508    1.5795714 
C     1.3066072   -2.8154802    2.6064990 
C     2.5636811   -3.4462222    2.8224858 
C     2.6009144   -4.6325566    2.0419031 
C     1.3858461   -4.7256226    1.3137382 
C     0.5980880   -3.6044251    1.6609242 
H    -0.3754039   -3.3631059    1.2510221 
H     1.1220664   -5.4978151    0.6011943 
H     3.4243438   -5.3330468    2.0026117 
H     3.3453777   -3.1065471    3.4907470 
C     0.7428344   -1.6174193    3.3211204 
H     0.1517439   -1.0501557    2.5868981 
C    -0.2164854   -2.0973164    4.4409619 
C    -1.4087241   -1.1707831    4.7171132 
C    -1.1091991    0.3366761    4.7316220 
H    -1.9197622    0.8370156    5.2764313 
C     0.2446394    0.7442958    5.3287204 
H     0.1697757    1.7772271    5.6919248 
H     0.4801845    0.1270061    6.2079830 
C     1.3953818    0.6849570    4.3155188 
C     1.8486318   -0.7091573    3.8809240 
H     2.3148287   -1.2209358    4.7354696 
H     2.6295406   -0.5893769    3.1190796 
H     2.2673842    1.2094361    4.7290205 
H     1.0918691    1.2544847    3.4228676 
H    -1.1577834    0.7307265    3.7073956 
H    -2.1874799   -1.3574376    3.9642010 
H    -1.8435092   -1.4642273    5.6819125 
H     0.3738860   -2.2390653    5.3561036 
H    -0.6104859   -3.0876276    4.1825985 
  124
[(C5H4tBu)2TiCl]*S-L1d
H     8.4979224   -1.4317255   -3.7112002 
C     8.1786526   -1.4375174   -2.6714107 
C     8.7479267   -2.3041234   -1.7672512 
C     8.3249308   -2.3032842   -0.4213904 
C     7.3392705   -1.4419519    0.0022896 
C     6.7254348   -0.5465561   -0.9066601 
C     5.6712573    0.3285808   -0.5042831 
C     5.0711957    1.1363691   -1.4513828 
C     5.5248790    1.1695620   -2.7904420 
C     6.5473556    0.3505517   -3.1866256 
C     7.1561769   -0.5443638   -2.2703772 
H     6.8976576    0.3711507   -4.2158156 
H     5.0474206    1.8482133   -3.4903524 
N     3.9889786    1.9849608   -1.0646323 
C     2.7330456    1.8616108   -1.5625998 
S     2.3385987    0.6029276   -2.6457361 
N     1.8680104    2.8197277   -1.1263364 
C     0.5181694    3.0290699   -1.4679191 
C    -0.3649362    2.0095306   -1.8327122 
C    -1.6694006    2.3265903   -2.1895940 
C    -2.1491056    3.6303588   -2.1480069 
C    -1.2728712    4.6221424   -1.7225970 
C     0.0503580    4.3434552   -1.3936286 
H     0.7225423    5.1439336   -1.0899994 
C    -1.7305891    6.0472180   -1.6107016 
F    -1.6335006    6.5043414   -0.3341468 
F    -3.0116296    6.2174748   -1.9947100 
F    -0.9730829    6.8812142   -2.3709623 
H    -3.1740402    3.8599838   -2.4193995 
C    -2.5398321    1.2139594   -2.7004757 
F    -2.2168816    0.9024698   -3.9879144 
F    -2.3819998    0.0714528   -1.9850116 
F    -3.8502182    1.5199519   -2.6957419 
H    -0.0284114    0.9838425   -1.8624652 
H     2.2842328    3.5962228   -0.6170588 
H     4.1599769    2.6534522   -0.3171768 
C     5.2430728    0.3892246    0.9182319 
C     4.0962725   -0.2623759    1.3509359 
C     3.6663614   -0.1413429    2.6969554 
C     4.3983493    0.5909140    3.5921641 
C     5.5830774    1.2609078    3.1999899 
C     6.3306837    2.0507317    4.1053015 
C     7.4529467    2.7282011    3.6871008 
C     7.8766124    2.6300668    2.3452253 
C     7.1725430    1.8691829    1.4410282 
C     6.0054303    1.1673195    1.8372932 
H     7.5082057    1.8049766    0.4099156 
H     8.7659860    3.1646618    2.0222127 
H     8.0121770    3.3481927    4.3823827 
H     5.9937511    2.1194633    5.1372724 
H     4.0554073    0.6854732    4.6198596 
H     2.7460622   -0.6195588    3.0080484 
N     3.3118952   -0.9305255    0.3955699 
C     2.4583515   -1.9927017    0.5712977 
S     2.5633536   -3.0639981    1.8598571 
N     1.5686716   -2.0673765   -0.4748792 
C     0.4915267   -2.9140633   -0.7499373 
C     0.0371743   -3.9482243    0.0714262 
C    -1.0815613   -4.6848263   -0.3148827 
C    -1.7752997   -4.4287826   -1.4877428 
C    -1.3057469   -3.3930398   -2.2974695 
C    -0.1941137   -2.6466210   -1.9496571 
H     0.1561802   -1.8563808   -2.6092662 
C    -2.0545850   -3.1023407   -3.5672887 
F    -3.3294569   -2.7089463   -3.3111872 
F    -2.1458982   -4.2065473   -4.3526619 
F    -1.4795335   -2.1348748   -4.3081080 
H    -2.6512039   -5.0073041   -1.7698227 
C    -1.5714735   -5.7501956    0.6255668 
F    -2.2831701   -5.2075498    1.6541539 
F    -0.5541299   -6.4424841    1.1876351 
F    -2.3812609   -6.6446514    0.0230952 
H     0.5495788   -4.1656214    0.9990356 
H     1.6684419   -1.3187906   -1.1628896 
H     3.4129475   -0.5894806   -0.5599370 
H     7.0124339   -1.4515631    1.0382543 
H     8.7792967   -2.9931341    0.2845493 
H     9.5196159   -3.0000763   -2.0863298 
H    -5.1701978   -0.4182759   -1.0518915 
C    -5.0725536   -0.8744338   -0.0754791 
C    -5.8030579   -0.5144675    1.0847296 
C    -5.2979017   -1.3024978    2.1591307 
C    -4.3143865   -2.1825463    1.6403561 
C    -4.1518122   -1.8989973    0.2596306 
H    -3.4555743   -2.3752212   -0.4193000 
Ti   -3.4049905   -0.0355142    1.4583796 
Cl   -3.8513874    2.1568668    0.6854672 
C    -1.5341553   -1.3381801    2.0948945 
C    -2.0255293   -0.7353976    3.2813209 
C    -1.8461924    0.6698255    3.1809385 
C    -1.2715976    0.9224892    1.9076441 
C    -1.0861728   -0.3133480    1.2319402 
H    -0.6767558   -0.4455481    0.2396838 
H    -1.0531096    1.8966309    1.4942957 
C    -2.1454070    1.6758115    4.2772564 
C    -1.2280462    1.3610905    5.4758353 
H    -0.1740460    1.4101687    5.1800937 
H    -1.3951100    2.0876404    6.2798044 
H    -1.4249872    0.3594122    5.8721022 
C    -1.8689449    3.1066639    3.8001379 
H    -2.4836878    3.3562278    2.9294197 
H    -2.1001586    3.8155211    4.6028604 
H    -0.8147373    3.2365019    3.5301728 
C    -3.6137078    1.5648549    4.7217647 
H    -3.8509220    0.5522871    5.0651191 
H    -3.8134870    2.2603494    5.5456216 
H    -4.2868422    1.8109497    3.8928328 
H    -2.4607710   -1.2645867    4.1208934 
H    -1.5274402   -2.3963902    1.8747649 
H    -3.7746838   -2.9224322    2.2146794 
H    -5.6489279   -1.2853068    3.1839341 
C    -7.0361946    0.3682151    1.1529370 
C    -6.9870270    1.3300967    2.3501591 
H    -7.9346714    1.8760334    2.4259845 
H    -6.1768274    2.0544339    2.2315349 
H    -6.8358785    0.7894361    3.2908507 
C    -8.2450813   -0.5778888    1.3313076 
H    -9.1758268    0.0020885    1.3363989 
H    -8.1784192   -1.1306886    2.2744954 
H    -8.2951403   -1.3032749    0.5116909 
C    -7.2299847    1.1632487   -0.1447919 
H    -6.3644601    1.7988526   -0.3500422 
H    -8.1182886    1.7989088   -0.0575275 
H    -7.3821254    0.4931557   -0.9984082 
  124
[(C5H4tBu)2TiCl]*R-L1d
H    -2.3832475   -8.6897055    3.0286035 
C    -2.5314392   -8.2148306    2.0614472 
C    -3.4575415   -8.7091064    1.1725910 
C    -3.6331491   -8.0882292   -0.0810294 
C    -2.8909273   -6.9809552   -0.4256652 
C    -1.9341172   -6.4411914    0.4718144 
C    -1.1420368   -5.2963447    0.1409761 
C    -0.1774383   -4.8624821    1.0338017 
C    -0.0250244   -5.4763183    2.3007438 
C    -0.7951595   -6.5540630    2.6421572 
C    -1.7494498   -7.0815269    1.7377112 
H    -0.6841721   -7.0166001    3.6197682 
H     0.6962610   -5.0689348    2.9997608 
N     0.6140184   -3.7360157    0.7036002 
C     1.9812570   -3.7062307    0.7462151 
S     2.9035155   -5.0568426    1.1533200 
N     2.4720042   -2.4635340    0.4295652 
C     3.7808299   -1.9999480    0.2558305 
C     3.9389872   -0.6051922    0.1868228 
C     5.2010577   -0.0596754    0.0054115 
C     6.3378463   -0.8576776   -0.1092742 
C     6.1602943   -2.2325747   -0.0541838 
C     4.9084495   -2.8155583    0.1179219 
H     4.8030097   -3.8901590    0.1534292 
C     7.3632295   -3.1316822   -0.1186976 
F     7.0827392   -4.3284160   -0.6828943 
F     7.8523202   -3.3930543    1.1240006 
F     8.3772540   -2.5838934   -0.8257843 
H     7.3221144   -0.4166490   -0.2403042 
C     5.3745092    1.4265027   -0.1109241 
F     6.4279119    1.8702188    0.6177178 
F     4.2888905    2.1117234    0.2981335 
F     5.6150969    1.8000141   -1.3981073 
H     3.0718084    0.0444289    0.2798669 
H     1.7722327   -1.7306502    0.3533576 
H     0.1383630   -2.9828496    0.2146991 
C    -1.3986522   -4.5624620   -1.1278408 
C    -2.5535277   -3.7949458   -1.2504923 
C    -2.8731709   -3.1448628   -2.4689814 
C    -2.0076636   -3.2159799   -3.5292519 
C    -0.8006295   -3.9507577   -3.4405793 
C     0.1029489   -4.0246466   -4.5274084 
C     1.2608321   -4.7593147   -4.4278833 
C     1.5557841   -5.4562705   -3.2361280 
C     0.6953749   -5.4107408   -2.1642561 
C    -0.5007339   -4.6533662   -2.2297775 
H     0.9351955   -5.9474013   -1.2506903 
H     2.4726649   -6.0354868   -3.1654239 
H     1.9501743   -4.8089049   -5.2663683 
H    -0.1379215   -3.4884198   -5.4425811 
H    -2.2538695   -2.7198565   -4.4652366 
H    -3.8156137   -2.6145816   -2.5674932 
N    -3.4495451   -3.7606752   -0.1578283 
C    -4.2080691   -2.7414492    0.3394336 
S    -5.2737327   -3.0694647    1.6087469 
N    -3.9820598   -1.5099961   -0.2041889 
C    -4.7229650   -0.3379144    0.0180793 
C    -4.0300602    0.8737452    0.0536152 
C    -4.7358121    2.0589280    0.2288554 
C    -6.1169128    2.0655823    0.3916278 
C    -6.7863543    0.8458544    0.3358493 
C    -6.1153663   -0.3539130    0.1337018 
H    -6.6588387   -1.2867668    0.0532948 
C    -8.2744560    0.8459680    0.5397899 
F    -8.5924290    1.0711793    1.8431830 
F    -8.8510508   -0.3243145    0.1933955 
F    -8.8859426    1.8206293   -0.1764000 
H    -6.6573645    2.9964744    0.5464933 
C    -4.0100688    3.3716965    0.2830114 
F    -4.0551386    3.9195878    1.5272793 
F    -2.7080867    3.2604987   -0.0502370 
F    -4.5609818    4.2860756   -0.5551874 
H    -2.9494494    0.8764947   -0.0540792 
H    -3.0945408   -1.3713287   -0.6797797 
H    -3.4920580   -4.5936492    0.4155641 
H    -3.0261816   -6.5232976   -1.4024974 
H    -4.3569003   -8.4906159   -0.7846394 
H    -4.0517571   -9.5810213    1.4319868 
H     0.7595372    6.7403218   -2.2125520 
C     1.5088579    6.0047431   -1.9449836 
C     2.6136976    6.2283297   -1.0814876 
C     3.3331021    5.0156299   -0.9603384 
C     2.6812178    4.0553842   -1.7824384 
C     1.5584100    4.6618032   -2.4033171 
C     0.6229654    4.0499339   -3.4314004 
C     0.9540500    2.5715597   -3.6700038 
H     0.8537029    1.9926208   -2.7467000 
H     1.9755158    2.4504959   -4.0479135 
H     0.2681779    2.1563015   -4.4169293 
C    -0.8407632    4.1736973   -2.9754173 
H    -1.0049490    3.6154299   -2.0481361 
H    -1.5102337    3.7709624   -3.7452197 
H    -1.1169575    5.2190060   -2.7998377 
C     0.8060059    4.8204959   -4.7548416 
H     0.1712886    4.3840512   -5.5351232 
H     0.5319269    5.8743662   -4.6397725 
H     1.8476370    4.7726081   -5.0912573 
Ti    1.2313666    4.6649203    0.0078584 
Cl    0.8045317    2.3225006    0.0928397 
C    -0.6118576    5.7893037    0.9015227 
C    -0.3387860    4.7240992    1.8033696 
C     0.9238162    4.9447336    2.4119809 
C     1.4428522    6.1477865    1.8636179 
C     0.4863674    6.6807133    0.9596403 
H     0.5947826    7.5922054    0.3869225 
H     2.4017763    6.5933040    2.1016033 
C     1.5798362    4.1260967    3.5100671 
C     0.7535054    2.8762952    3.8369321 
H     0.6579875    2.2285420    2.9599072 
H    -0.2509530    3.1441850    4.1832154 
H     1.2438413    2.3088207    4.6358559 
C     2.9973654    3.6994773    3.0952776 
H     2.9603265    3.0520977    2.2140191 
H     3.6238074    4.5664566    2.8593052 
H     3.4779002    3.1454953    3.9107209 
C     1.6673418    5.0094766    4.7712059 
H     0.6712616    5.3425272    5.0831419 
H     2.2835381    5.8963544    4.5903703 
H     2.1155673    4.4430618    5.5961540 
H    -0.9749069    3.8656460    1.9641554 
H    -1.5022218    5.9043385    0.2955775 
H     2.9718624    3.0196761   -1.8809800 
H     4.2236434    4.8520342   -0.3659321 
H     2.8441155    7.1566429   -0.5752052 
  138
[(C5H4cyHept)2TiCl]*R-L1d
H     2.2864331    1.2354931    3.9947318 
C     2.0851576    1.8106873    3.0936366 
C     0.8296558    2.3012352    2.8582346 
C     0.5706276    3.0791805    1.6990446 
C     1.5855140    3.3886446    0.8037006 
C     2.8912075    2.8490636    1.0221559 
C     3.9514520    3.0577460    0.1055272 
C     5.2003133    2.5322617    0.3434747 
C     5.4552813    1.7831216    1.5104429 
C     4.4441389    1.5505478    2.4124375 
C     3.1427661    2.0570581    2.1852788 
H     4.6270474    0.9731239    3.3166120 
H     6.4513098    1.3877546    1.6905258 
H     6.0006615    2.7004167   -0.3723533 
H     3.7691092    3.6360135   -0.7957585 
C     1.3588410    4.3169224   -0.3369784 
C     0.6348370    3.9278494   -1.4541325 
C     0.5265538    4.7738976   -2.5840413 
C     1.0841901    6.0238908   -2.5623420 
C     1.7774149    6.4953868   -1.4206298 
C     2.3267502    7.7990314   -1.3701945 
C     2.9981680    8.2370131   -0.2527440 
C     3.1457252    7.3833339    0.8601028 
C     2.6299081    6.1086091    0.8390066 
C     1.9346655    5.6244909   -0.2976655 
H     2.7466791    5.4654293    1.7058307 
H     3.6680709    7.7376692    1.7446280 
H     3.4105271    9.2416042   -0.2180791 
H     2.2008308    8.4504488   -2.2320590 
H     1.0036756    6.6698126   -3.4335537 
H     0.0122766    4.4136991   -3.4662730 
N     0.0878500    2.6269027   -1.4803211 
C    -1.1873660    2.2806745   -1.8530921 
S    -2.3433400    3.3522041   -2.4189182 
N    -1.3968468    0.9284156   -1.7232997 
C    -2.6041086    0.2173982   -1.8032780 
C    -3.8075225    0.7117502   -1.2864241 
C    -4.9372203   -0.0914889   -1.3367593 
C    -4.9074387   -1.3855005   -1.8600726 
C    -3.6974127   -1.8621869   -2.3417300 
C    -2.5523973   -1.0697735   -2.3316782 
H    -1.6226497   -1.4479555   -2.7471541 
C    -3.6117964   -3.2273224   -2.9593394 
F    -2.4515456   -3.8563125   -2.6484437 
F    -3.6558498   -3.1603281   -4.3193442 
F    -4.6213412   -4.0368789   -2.5784580 
H    -5.8042969   -1.9984304   -1.8813940 
C    -6.2538436    0.4305087   -0.8375874 
F    -6.8548699   -0.4408724    0.0123961 
F    -6.1431363    1.6076337   -0.1949371 
F    -7.1276147    0.6186755   -1.8652016 
H    -3.8446038    1.6931573   -0.8282350 
H    -0.5731632    0.3464624   -1.5965498 
H     0.5924133    1.9501298   -0.9124300 
N    -0.7284622    3.6089287    1.5044805 
C    -1.9077689    2.9220996    1.5713072 
S    -3.3734946    3.7435741    1.4894886 
N    -1.7623712    1.5605301    1.6469121 
C    -2.7098692    0.5462559    1.8328913 
C    -3.9497247    0.7216126    2.4476764 
C    -4.8056826   -0.3722491    2.5645516 
C    -4.4626842   -1.6395909    2.1133131 
C    -3.2013941   -1.7992607    1.5413155 
C    -2.3321737   -0.7318639    1.3994370 
H    -1.3617491   -0.8770042    0.9345235 
C    -2.7711710   -3.1698680    1.1093615 
F    -3.7370266   -3.8149913    0.4154750 
F    -2.4774282   -3.9586458    2.1806236 
F    -1.6635943   -3.1488866    0.3317045 
H    -5.1475384   -2.4775585    2.2025484 
C    -6.1195720   -0.1565113    3.2622953 
F    -5.9474743   -0.0513312    4.6104166 
F    -6.7301684    0.9832300    2.8669406 
F    -6.9886403   -1.1696258    3.0607838 
H    -4.2487466    1.6929421    2.8203634 
H    -0.8287116    1.2091111    1.4515475 
H    -0.8158954    4.5718753    1.1966036 
H     0.0291898    2.1337928    3.5746041 
Ti    1.9942951   -2.6246953    0.3627032 
Cl    1.1038484   -0.3888099    0.0808117 
C     1.3616371   -3.6089778    2.3980683 
C     1.5217762   -2.2208223    2.6349992 
C     2.8859604   -1.8903634    2.4340002 
C     3.5882552   -3.0652243    2.0689156 
C     2.6389203   -4.1286223    2.0615016 
H     2.8628667   -5.1624877    1.8336645 
C     5.0702646   -3.2079454    1.8390106 
C     5.7251045   -3.6118190    3.1822461 
H     5.6762479   -2.7365536    3.8467399 
C     7.1647764   -4.1233353    3.1037666 
H     7.5093140   -4.3064194    4.1305208 
H     7.1687387   -5.1019091    2.6013304 
C     8.1749240   -3.2187023    2.3869257 
H     8.1612023   -2.2088957    2.8223990 
C     7.9534037   -3.1509086    0.8694379 
H     8.9063787   -2.9503304    0.3638315 
C     6.9368971   -2.1004489    0.3983287 
C     5.6936226   -1.9160579    1.2779605 
H     5.9350880   -1.2598781    2.1242601 
H     4.9445691   -1.3700650    0.6894973 
H     6.6237408   -2.3611487   -0.6221337 
H     7.4344757   -1.1245503    0.3158761 
H     7.6401253   -4.1469763    0.5269308 
H     9.1784253   -3.6198163    2.5781544 
H     5.1096254   -4.3899348    3.6528232 
H     5.2168870   -4.0309181    1.1219835 
H     3.2991618   -0.8910319    2.4735319 
H     0.7346428   -1.5191099    2.8794199 
H     0.4405530   -4.1751532    2.4654497 
C     1.2153348   -3.0701496   -1.8353472 
C     1.3150183   -4.2946357   -1.1295721 
C     2.6905631   -4.5013994   -0.8466439 
C     3.4233699   -3.3949029   -1.3593641 
C     2.5123330   -2.5124929   -1.9967701 
C     2.8226919   -1.2682526   -2.7850475 
C     2.9920695   -1.6431360   -4.2820261 
H     2.2708258   -2.4377904   -4.5081547 
C     4.4009863   -2.0743758   -4.7111643 
H     4.8899184   -2.6466762   -3.9096745 
H     4.3124646   -2.7620790   -5.5615477 
C     5.2828748   -0.8958083   -5.1436857 
H     4.7296986   -0.3207851   -5.9010857 
C     5.7255557    0.0483586   -4.0236189 
H     6.4527374   -0.4713104   -3.3812517 
C     4.6064729    0.5895238   -3.1241497 
C     4.0010108   -0.4747593   -2.1980300 
H     4.8054178   -1.1631167   -1.9071914 
H     3.6552263   -0.0059420   -1.2682930 
H     3.8211577    1.0642826   -3.7302793 
H     5.0283321    1.3863868   -2.4993859 
H     6.2654013    0.8913999   -4.4760412 
H     6.1801834   -1.2805628   -5.6469268 
H     2.6928380   -0.7820481   -4.8938871 
H     1.9300114   -0.6289299   -2.7250651 
H     4.4972979   -3.2757776   -1.2983224 
H     3.1154756   -5.3519257   -0.3317113 
H     0.4946839   -4.9479404   -0.8558321 
H     0.2965917   -2.6104366   -2.1788528 
  122
[(C5H4tBu)2TiCl]*S,S-L2d-Me
C    -1.6756537   -3.6701691    4.4957196 
C    -0.9834256   -4.5743708    5.5171858 
C     0.3497958   -5.0899847    4.9725072 
C     1.2538324   -3.9290224    4.5540449 
H     2.1863560   -4.3004089    4.1127369 
H     1.5202160   -3.3227077    5.4315732 
C     0.5524803   -3.0313583    3.5288049 
N     1.4036737   -1.9094965    3.1071513 
C     2.2642223   -2.0538638    2.1121296 
C     3.2181316   -1.2198468    1.4843907 
N     3.5034578    0.0742710    1.7311947 
C     4.4132464    0.9048162    1.0655134 
C     5.3076731    0.4335398    0.1076266 
C     6.1775556    1.3195646   -0.5167911 
C     6.2146418    2.6930292   -0.2187276 
C     5.2908626    3.1289042    0.7491319 
C     4.4086310    2.2632285    1.3847913 
H     3.7081539    2.6361306    2.1262011 
C     5.2339977    4.5854063    1.1330967 
F     4.2004257    4.8651569    1.9576449 
F     5.0941829    5.3960229    0.0542820 
F     6.3596087    4.9877349    1.7825365 
C     7.1581355    3.6411455   -0.9163806 
H     6.6779019    4.0678533   -1.8049641 
H     7.4543905    4.4669964   -0.2691826 
H     8.0687161    3.1395218   -1.2427318 
C     7.1120157    0.7459453   -1.5535948 
F     6.8566428   -0.5512255   -1.8205307 
F     7.0299612    1.4062453   -2.7373869 
F     8.4132413    0.8074263   -1.1597929 
H     5.3136639   -0.6168966   -0.1654366 
H     2.9453555    0.5330505    2.4455111 
C     3.6329243   -2.3047790    0.5628950 
O     4.4515154   -2.4728717   -0.3295378 
C     2.5764446   -3.1761474    1.2049917 
O     2.1542781   -4.3077887    1.0321083 
H     1.4334539   -1.0834698    3.6983607 
C    -0.7658187   -2.5045745    4.0931940 
N    -1.4049106   -1.6354088    3.0939638 
C    -2.2142453   -0.6425904    3.4286550 
C    -2.9147445    0.3488986    2.7083340 
N    -2.9368781    0.5630900    1.3749607 
C    -3.6042870    1.5603436    0.6562045 
C    -4.4479708    2.4924989    1.2546069 
C    -5.0766087    3.4535672    0.4716050 
C    -4.9154050    3.5298600   -0.9237132 
C    -4.0471649    2.5772800   -1.4877543 
C    -3.4031268    1.6129251   -0.7231640 
H    -2.7333707    0.9009669   -1.1960983 
C    -3.7919355    2.5711886   -2.9734602 
F    -2.8219489    1.6953021   -3.3258267 
F    -3.3994977    3.7825268   -3.4348682 
F    -4.8981692    2.2173869   -3.6796126 
C    -5.5959184    4.5861487   -1.7582805 
H    -5.8166796    4.2258135   -2.7637261 
H    -6.5354855    4.9122856   -1.3128014 
H    -4.9494031    5.4664610   -1.8552255 
C    -5.9664225    4.4416910    1.1881838 
F    -5.9151890    4.3057625    2.5287385 
F    -5.6231418    5.7264509    0.9182606 
F    -7.2724525    4.2998421    0.8368507 
H    -4.6049573    2.4754837    2.3287920 
H    -2.3417973   -0.0444722    0.8129363 
C    -3.4738272    0.9346812    3.9512903 
O    -4.2094217    1.8576247    4.2619511 
C    -2.7103037   -0.1262752    4.7213775 
O    -2.5551402   -0.4173565    5.8940032 
H    -1.2052446   -1.8121622    2.1133301 
H    -0.5519763   -1.8901654    4.9779944 
H     0.3424497   -3.6282171    2.6284848 
H     0.8606826   -5.7048885    5.7223599 
H     0.1645927   -5.7364056    4.1026514 
H    -1.6423882   -5.4107106    5.7768655 
H    -0.8070635   -4.0077125    6.4424939 
H    -2.6092496   -3.2636829    4.9019248 
H    -1.9314700   -4.2472912    3.5949015 
H    -3.6267480   -1.5910927   -1.1982408 
C    -3.2979313   -2.2625895   -1.9795815 
C    -3.0370608   -1.8949540   -3.3293744 
C    -2.6384439   -3.0668157   -4.0138791 
C    -2.6288257   -4.1416621   -3.0852611 
C    -3.0567772   -3.6540865   -1.8237958 
C    -3.2687083   -4.5028655   -0.5828291 
C    -4.3343399   -5.5678908   -0.9106097 
H    -3.9969277   -6.2303169   -1.7145032 
H    -4.5382685   -6.1804923   -0.0249425 
H    -5.2706970   -5.0952970   -1.2261237 
C    -3.7674301   -3.6483936    0.5879353 
H    -3.9129549   -4.2777069    1.4725826 
H    -4.7236052   -3.1683012    0.3526704 
H    -3.0425693   -2.8676522    0.8404387 
C    -1.9609147   -5.2073900   -0.1797159 
H    -2.1344122   -5.8524785    0.6898419 
H    -1.5798645   -5.8322663   -0.9942384 
H    -1.1842637   -4.4792065    0.0841245 
Ti   -0.9840722   -2.5606723   -2.4244717 
Cl   -0.7091685   -1.4480690   -0.2714450 
C     1.3813176   -2.6632694   -2.3260100 
C     0.8810153   -3.9033140   -2.8098169 
C     0.2834191   -3.6495319   -4.0677786 
C     0.3885172   -2.2582359   -4.3381977 
C     1.0942895   -1.6435118   -3.2708023 
C     1.5195894   -0.1869712   -3.2207357 
C     2.2661034    0.1249014   -1.9176679 
H     1.6325547   -0.0544855   -1.0427398 
H     2.5750343    1.1764015   -1.9095795 
H     3.1671516   -0.4911098   -1.8238614 
C     0.2971217    0.7367487   -3.3486988 
H     0.6147926    1.7854109   -3.3709120 
H    -0.2645120    0.5329038   -4.2660454 
H    -0.3783055    0.6043804   -2.4966498 
C     2.4713117    0.0674074   -4.4075340 
H     1.9670418   -0.1037113   -5.3642813 
H     2.8267041    1.1045245   -4.3869393 
H     3.3416072   -0.5963424   -4.3551346 
H     0.0033734   -1.7573877   -5.2187072 
H    -0.2007997   -4.3807482   -4.7021568 
H     0.9635581   -4.8622811   -2.3115844 
H     1.8812986   -2.5231684   -1.3795485 
H    -2.3437331   -5.1633138   -3.3080794 
H    -2.3602006   -3.1296487   -5.0581879 
H    -3.1449166   -0.9084984   -3.7627875 
  136
[(C5H4cyHept)2TiCl]*S,S-L2d-Me
Ti   -3.2674082    0.3408515    0.6364119 
O    -1.6042458    1.5913821    0.2930782 
C    -0.3763315    1.7732847    0.2274003 
C     0.4367205    2.8816831   -0.2522983 
N     0.1611907    4.0352118   -0.8453655 
H     0.9271882    4.6265809   -1.1579868 
C    -1.1509769    4.3034031   -1.4481910 
C    -1.4760454    5.7939529   -1.3749250 
C    -2.8262859    6.0881805   -2.0302885 
C    -2.8462257    5.6068697   -3.4814179 
C    -2.5175322    4.1158579   -3.5714179 
H    -2.4891057    3.7818986   -4.6148809 
H    -3.3062046    3.5339160   -3.0707847 
C    -1.1731736    3.8016802   -2.9142874 
N    -0.9192704    2.3587935   -2.9558337 
C     0.3032288    1.8470120   -3.0501432 
C     0.8381686    0.5551204   -2.8368711 
N     0.1986429   -0.5682992   -2.4705234 
C     0.7310054   -1.8319809   -2.1914167 
C    -0.1663312   -2.8926222   -2.0691632 
C     0.2971108   -4.1656255   -1.7640503 
C     1.6647812   -4.4479503   -1.5965615 
C     2.5337506   -3.3481459   -1.7158056 
C     2.0901113   -2.0613227   -1.9983835 
H     2.7992476   -1.2455767   -2.0860949 
C     4.0197127   -3.5383154   -1.5390421 
F     4.3226129   -4.1798678   -0.3846247 
F     4.6906383   -2.3679394   -1.5210794 
F     4.5601660   -4.2745881   -2.5495668 
C     2.1641203   -5.8358528   -1.2800965 
H     1.5076666   -6.6041736   -1.6885523 
H     3.1616022   -6.0069202   -1.6855946 
H     2.2159344   -5.9832378   -0.1950706 
C    -0.7273827   -5.2622626   -1.6221762 
F    -1.9946786   -4.7937703   -1.6571304 
F    -0.6348640   -6.1862149   -2.6160561 
F    -0.5984431   -5.9331050   -0.4503063 
H    -1.2276002   -2.7164095   -2.2172921 
H    -0.8196315   -0.4954773   -2.3663270 
C     2.2162258    1.0233958   -3.1247273 
O     3.3421538    0.5519528   -3.1332328 
C     1.6313968    2.3989457   -3.3708049 
O     2.0734602    3.4975763   -3.6706761 
H    -1.6741151    1.7473663   -2.6332354 
H    -0.3639331    4.3010013   -3.4621786 
H    -3.8263721    5.7950888   -3.9339334 
H    -2.1102004    6.1776720   -4.0649110 
H    -3.0348906    7.1628174   -1.9790534 
H    -3.6241179    5.5830686   -1.4660263 
H    -0.6831863    6.3546819   -1.8901869 
H    -1.4728635    6.1099472   -0.3250962 
H    -1.8950958    3.7314324   -0.8775199 
C     1.6395453    2.2209497    0.1154304 
N     2.9098716    2.6338232   -0.0045632 
C     4.0818782    1.9930672    0.4302552 
C     4.0927787    0.6940006    0.9303237 
C     5.2863387    0.1442317    1.3846742 
C     6.5075137    0.8395407    1.3529625 
C     6.4520328    2.1448655    0.8297349 
C     5.2721314    2.7170540    0.3706311 
H     5.2663326    3.7289782   -0.0231988 
C     7.7039457    2.9815940    0.7690368 
F     7.4591462    4.2558318    0.3889944 
F     8.6094067    2.4867820   -0.1154915 
F     8.3284920    3.0527803    1.9721890 
C     7.7873577    0.2460319    1.8872164 
H     7.9224646    0.5287137    2.9378800 
H     7.7849337   -0.8416146    1.8346678 
H     8.6586697    0.6002058    1.3350627 
C     5.2280261   -1.2512566    1.9585817 
F     3.9733701   -1.7446275    1.9909662 
F     5.9733106   -2.1364890    1.2503138 
F     5.6911213   -1.2861606    3.2368925 
H     3.1750833    0.1167133    0.9787209 
H     3.0505591    3.5658698   -0.3855347 
C     0.8809663    1.0192675    0.5598578 
O     1.1453927   -0.1028299    0.9574595 
Cl   -2.9800378   -0.0684674   -1.9000377 
C    -3.0564902   -2.0061570    0.6799533 
C    -1.7659664   -1.4358792    0.8371878 
C    -1.7251018   -0.7870191    2.0972856 
C    -2.9820555   -0.9354008    2.7227375 
C    -3.8069585   -1.6857378    1.8315266 
H    -4.8369985   -1.9643859    2.0157283 
C    -3.3198852   -0.5692235    4.1441669 
H    -4.3789361   -0.2690406    4.1837282 
C    -2.4765444    0.6083682    4.6620130 
H    -1.4329489    0.2902853    4.7934506 
C    -3.0149728    1.2166861    5.9657811 
C    -2.4710552    0.5907258    7.2591732 
C    -2.3067437   -0.9366105    7.2321426 
C    -3.4209860   -1.7025621    6.5047950 
C    -3.1832754   -1.8504313    4.9968350 
H    -2.1733283   -2.2584167    4.8425321 
H    -3.8802444   -2.5957659    4.5919304 
H    -4.3978096   -1.2353502    6.6967514 
H    -3.4820114   -2.7154355    6.9228629 
H    -1.3500786   -1.1970822    6.7589284 
H    -2.2302092   -1.2931274    8.2672091 
H    -3.1416461    0.8692481    8.0830662 
H    -1.4967541    1.0384746    7.4966399 
H    -4.1111752    1.1426484    5.9542667 
H    -2.7922961    2.2907955    5.9867147 
H    -2.4583067    1.3796838    3.8812544 
H    -0.8703843   -0.2595928    2.4972631 
H    -0.9484643   -1.4714200    0.1326069 
H    -3.4169600   -2.5483965   -0.1842462 
C    -5.5549784    0.7230752    1.3104036 
C    -5.4760053    1.0392542   -0.0658625 
C    -4.5888865    2.1535596   -0.1789502 
C    -4.1574124    2.5309881    1.1125470 
C    -4.7338847    1.6336807    2.0337093 
H    -4.5976441    1.6504678    3.1060617 
H    -3.4515327    3.3164987    1.3514672 
H    -4.2943339    2.6125861   -1.1135686 
C    -6.2667106    0.4493292   -1.2039641 
H    -5.6732248    0.6183728   -2.1121280 
C    -7.5903935    1.2378871   -1.3902572 
H    -7.3830796    2.2901218   -1.1595320 
C    -8.7918853    0.7482797   -0.5710677 
H    -8.4667874    0.4040318    0.4213631 
H    -9.4633203    1.5977101   -0.3913868 
C    -9.5960857   -0.3491787   -1.2813664 
C    -8.9107887   -1.7133652   -1.3849437 
H    -8.8547176   -2.1644781   -0.3830403 
C    -7.4962828   -1.7058898   -1.9787850 
C    -6.4499957   -1.0683680   -1.0530426 
H    -6.7184379   -1.3112404   -0.0163628 
H    -5.4679627   -1.5242023   -1.2252990 
H    -7.4953647   -1.2078458   -2.9593536 
H    -7.2047667   -2.7469865   -2.1682142 
H    -9.5505439   -2.3763545   -1.9834606 
H    -9.8370062    0.0095810   -2.2931585 
H   -10.5576196   -0.4839252   -0.7676112 
H    -7.8672659    1.2116727   -2.4528990 
H    -6.1352210   -0.0765760    1.7509097 
  128
[(C5H4tBu)2TiCl]*R,R-L2e
C     1.7378243    4.2732960   -1.9458402 
C     2.0427276    5.2090472   -0.7971118 
C     3.0872779    6.1217575   -0.7355137 
C     3.2275471    6.9229587    0.4007295 
C     2.3322020    6.8030365    1.4610513 
C     1.2834792    5.8816231    1.4003243 
C     1.1403301    5.0924834    0.2677363 
C     0.0760150    4.0392388    0.0451982 
C    -0.6050512    4.3410219   -1.2732623 
C    -1.9712043    4.4638385   -1.4839199 
C    -2.4425283    4.7364289   -2.7699754 
C    -1.5513041    4.8792746   -3.8305621 
C    -0.1759185    4.7481042   -3.6205541 
C     0.2905383    4.4832554   -2.3406671 
H     0.5219799    4.8504598   -4.4484939 
H    -1.9264348    5.0898403   -4.8285027 
H    -3.5110540    4.8316882   -2.9441914 
H    -2.6664320    4.3359957   -0.6587950 
H    -0.6226352    3.9649435    0.8838398 
C     0.8658744    2.7105113   -0.1304627 
N    -0.0387176    1.5661067   -0.2167923 
C     0.2773846    0.3857221    0.2964864 
C    -0.3059100   -0.9010257    0.2631693 
N    -1.4057567   -1.3151612   -0.3958653 
C    -2.0893895   -2.5277040   -0.2886092 
C    -1.6666391   -3.5638869    0.5476479 
C    -2.4413772   -4.7136231    0.6368832 
C    -3.6192651   -4.8732366   -0.0862749 
C    -4.0120296   -3.8299960   -0.9218428 
C    -3.2676296   -2.6647170   -1.0347068 
H    -3.5894998   -1.8602356   -1.6903679 
C    -5.2824848   -4.0004852   -1.7043522 
F    -6.3400650   -4.2519452   -0.8892935 
F    -5.2055695   -5.0478763   -2.5641836 
F    -5.6008005   -2.9112016   -2.4362830 
H    -4.2143213   -5.7792566   -0.0011648 
C    -1.9979184   -5.8401121    1.5280513 
F    -3.0278499   -6.3348527    2.2600544 
F    -1.5047967   -6.8835336    0.8084153 
F    -1.0345149   -5.4716314    2.3954871 
H    -0.7508756   -3.4682766    1.1238198 
H    -1.8814640   -0.6124437   -0.9550334 
C     0.7638355   -1.4670756    1.1194899 
O     1.0590825   -2.5529682    1.5929256 
C     1.3808283   -0.0850788    1.1590162 
O     2.3718087    0.4179844    1.6636555 
H    -0.8239237    1.6404682   -0.8578316 
C     1.7795336    2.8175574   -1.3992530 
N     3.1445013    2.3729905   -1.1157061 
C     3.4899075    1.1090364   -1.3313408 
C     4.6196154    0.3147722   -1.0326188 
N     5.7449015    0.6493912   -0.3690563 
C     6.8765875   -0.1402322   -0.1361027 
C     7.0195647   -1.4235022   -0.6716375 
C     8.1722248   -2.1483467   -0.3993705 
C     9.1999813   -1.6404418    0.3892720 
C     9.0402025   -0.3555308    0.8987679 
C     7.9001192    0.4009839    0.6493663 
H     7.8017820    1.4027975    1.0626955 
C    10.1120634    0.2522945    1.7553194 
F    11.1891049   -0.5493182    1.8847798 
F    10.5521915    1.4338052    1.2507480 
F     9.6623016    0.5189642    3.0101649 
H    10.0922515   -2.2220692    0.5945129 
C     8.2674874   -3.5447770   -0.9483271 
F     9.5339111   -4.0159562   -0.9489113 
F     7.8117171   -3.6220686   -2.2210414 
F     7.5240961   -4.4172336   -0.2176508 
H     6.2315928   -1.8602902   -1.2788068 
H     5.7859165    1.5888394    0.0165914 
C     4.0060187   -0.8805334   -1.6676228 
O     4.2830663   -2.0566160   -1.8429904 
C     2.8137308   -0.0180257   -2.0047171 
O     1.7451297   -0.1903193   -2.5694642 
H     3.7119688    2.9490785   -0.4991098 
H     1.3833401    2.1528162   -2.1724548 
H     1.4975814    2.5603574    0.7504021 
H     0.5848035    5.7837453    2.2281292 
H     2.4484969    7.4298224    2.3410880 
H     4.0389976    7.6436618    0.4561896 
H     3.7844566    6.2126308   -1.5655991 
H     2.4247399    4.3886102   -2.7893766 
H    -2.6573764    1.5298700    2.2452572 
C    -3.6926997    1.7105765    2.5031405 
C    -4.4049687    2.9034503    2.2319490 
C    -5.7355131    2.7242978    2.6688992 
C    -5.8349258    1.4199684    3.2266221 
C    -4.5708228    0.7754186    3.1215531 
C    -4.1660184   -0.5717611    3.6914356 
C    -5.3966655   -1.4167146    4.0415215 
H    -5.0793349   -2.3883498    4.4354936 
H    -6.0138266   -0.9311704    4.8048604 
H    -6.0172595   -1.5949005    3.1564029 
C    -3.3004699   -1.3439635    2.6853924 
H    -2.3989371   -0.7833896    2.4147581 
H    -3.8605001   -1.5481883    1.7648363 
H    -2.9845946   -2.3028308    3.1124466 
C    -3.3460882   -0.3181479    4.9724120 
H    -3.0432220   -1.2699784    5.4243741 
H    -2.4424045    0.2585982    4.7480117 
H    -3.9360150    0.2411940    5.7068572 
Ti   -5.3730203    1.1734831    0.9167131 
Cl   -3.5385029    1.3268999   -0.6143533 
C    -6.4100050    0.1118368   -0.9296441 
C    -6.6744015   -0.6537087    0.2391255 
C    -7.4876914    0.1358320    1.0865297 
C    -7.7018862    1.3873462    0.4521724 
C    -7.0502740    1.3754009   -0.8085940 
C    -7.1067216    2.4916291   -1.8377662 
C    -6.5578925    3.8018712   -1.2452271 
H    -6.6542066    4.6139760   -1.9758414 
H    -5.4971522    3.6948057   -0.9890545 
H    -7.1045228    4.0907655   -0.3410901 
C    -6.2991350    2.1299777   -3.0900515 
H    -6.3700873    2.9428967   -3.8212133 
H    -5.2429901    1.9768617   -2.8467283 
H    -6.6850887    1.2191482   -3.5613274 
C    -8.5817644    2.6980154   -2.2361678 
H    -8.6590324    3.4776034   -3.0030932 
H    -9.0071482    1.7731934   -2.6411288 
H    -9.1857151    3.0038136   -1.3755623 
H    -8.2721332    2.2110052    0.8644092 
H    -7.8713084   -0.1542146    2.0553738 
H    -6.3353233   -1.6635434    0.4356209 
H    -5.7939833   -0.2058818   -1.7587587 
H    -6.7326600    0.9908710    3.6495025 
H    -6.5402418    3.4442574    2.5845376 
H    -4.0126710    3.7765696    1.7237640 
  142
[(C5H4cyHept)2TiCl]*R,R-L2e
H    -2.8476665   -4.5206892    2.8892712 
C    -2.2477840   -4.3033836    2.0090661 
C    -2.8595879   -4.1790122    0.7649667 
C    -2.1012213   -3.8939009   -0.3716947 
C    -0.7264939   -3.7572023   -0.2490324 
C    -0.1075363   -3.8989167    0.9993518 
C    -0.8632635   -4.1589259    2.1332021 
H    -0.3798941   -4.2601303    3.1023820 
C     1.3988521   -3.7694037    0.9447513 
C     1.8969044   -4.7495744   -0.0965380 
C     2.8591394   -5.7322055    0.0929679 
C     3.2044370   -6.5634018   -0.9761095 
C     2.5958719   -6.4011650   -2.2185623 
C     1.6319795   -5.4075270   -2.4099182 
C     1.2833867   -4.5883094   -1.3450252 
C     0.2506866   -3.4807255   -1.3721583 
H    -0.2352475   -3.3836641   -2.3468723 
C     1.0153447   -2.1765183   -1.0106252 
N     0.1079259   -1.0235609   -1.0407995 
C     0.5475898    0.1932418   -1.3463648 
C    -0.0024457    1.4936444   -1.3440440 
N    -1.2441213    1.8959563   -1.0012960 
C    -1.7646169    3.1894499   -0.9230391 
C    -1.0128087    4.3355346   -1.1808023 
C    -1.6196248    5.5831741   -1.0650995 
C    -2.9482702    5.7328199   -0.6885341 
C    -3.6783381    4.5727744   -0.4304998 
C    -3.1108071    3.3148821   -0.5514779 
H    -3.7008805    2.4249365   -0.3515615 
C    -5.1272792    4.6958289   -0.0567585 
F    -5.3581637    5.7618887    0.7411340 
F    -5.9171777    4.8522824   -1.1534402 
F    -5.5859908    3.6014572    0.5953761 
H    -3.4032541    6.7139718   -0.5921886 
C    -0.7694247    6.7899400   -1.3541368 
F     0.2728994    6.8838895   -0.4905080 
F    -1.4594232    7.9463041   -1.2691886 
F    -0.2337756    6.7360999   -2.5993052 
H     0.0311887    4.2552202   -1.4754448 
H    -1.9057766    1.1579031   -0.7646274 
C     1.2682101    2.0904204   -1.8205542 
O     1.7014476    3.2006735   -2.0800109 
C     1.8451903    0.6919800   -1.8446755 
O     2.9175075    0.1923835   -2.1399026 
H    -0.8089284   -1.1411611   -0.6167831 
H     1.7916500   -2.0000335   -1.7608768 
C     1.6947466   -2.3460868    0.3945682 
N     3.1377424   -2.1102860    0.3332749 
C     3.6545182   -0.9315197    0.6520017 
C     4.9449572   -0.3601014    0.6117757 
N     6.1019440   -0.9070406    0.1834666 
C     7.3763293   -0.3314095    0.1681298 
C     7.6066060    0.9989756    0.5189055 
C     8.9066157    1.4945018    0.4861854 
C     9.9870119    0.7114864    0.1063774 
C     9.7306880   -0.6158653   -0.2394804 
C     8.4505925   -1.1485908   -0.2151283 
H     8.2709945   -2.1861754   -0.4837169 
C    10.8935668   -1.4595856   -0.6734783 
F    11.2757005   -1.1693331   -1.9464362 
F    11.9815129   -1.2495311    0.1073553 
F    10.6248922   -2.7836435   -0.6402553 
H    10.9969230    1.1090995    0.0869818 
C     9.1074467    2.9347048    0.8672662 
F     8.5410344    3.2196136    2.0659106 
F    10.4113819    3.2738588    0.9527602 
F     8.5382695    3.7734678   -0.0366111 
H     6.7846892    1.6409147    0.8273702 
H     6.0581617   -1.8675491   -0.1456482 
C     4.4446866    0.9267544    1.1593199 
O     4.8912832    2.0259424    1.4476547 
C     3.0696700    0.3033493    1.2013032 
O     1.9500317    0.6708503    1.5193521 
H     3.7014139   -2.7847311   -0.1777844 
H     1.2763275   -1.6025261    1.0800108 
H     1.1547774   -5.2805660   -3.3789886 
H     2.8692813   -7.0529971   -3.0442995 
H     3.9497840   -7.3416315   -0.8356580 
H     3.3319296   -5.8557537    1.0649968 
H     1.8688921   -3.9062707    1.9227740 
H    -2.5770442   -3.7789462   -1.3426600 
H    -3.9356310   -4.3012089    0.6760319 
Ti   -5.6704615   -0.3517912    0.2198083 
Cl   -3.3738708   -0.6240902   -0.4725858 
C    -4.6964162   -0.4181342    2.4552212 
C    -5.3653184   -1.6468192    2.2152657 
C    -6.7444006   -1.3933984    2.0325067 
C    -6.9382048    0.0083377    2.1457874 
C    -5.6743921    0.6136932    2.3833415 
H    -5.5003439    1.6724303    2.5272458 
H    -7.8810633    0.5308882    2.0499770 
H    -7.5113387   -2.1322995    1.8335010 
H    -4.8823894   -2.6154894    2.1608632 
C    -3.2465833   -0.2936806    2.8377578 
H    -2.6861120   -1.0134046    2.2230840 
C    -2.7077601    1.1217808    2.5815407 
C    -1.1866786    1.2614495    2.5918082 
C    -0.4714146    0.7719690    3.8553625 
H    -0.9014996    1.2492722    4.7486360 
C    -0.4948766   -0.7552192    4.0032217 
H     0.3893261   -1.0874112    4.5629320 
H    -0.3929290   -1.1954218    3.0007801 
C    -1.7365883   -1.3370095    4.6927581 
H    -1.6142437   -1.2632033    5.7818239 
C    -3.0828149   -0.6918044    4.3280769 
H    -3.2474854    0.2082227    4.9354007 
H    -3.8801100   -1.3912095    4.6078005 
H    -1.7828838   -2.4096093    4.4629261 
H     0.5712100    1.1018478    3.7912405 
H    -0.9405109    2.3189332    2.4234868 
H    -0.7608144    0.7147463    1.7382375 
H    -3.1412447    1.7985607    3.3326655 
H    -3.0774018    1.4676496    1.6090469 
C    -7.0245505   -1.1116227   -1.5787774 
C    -6.0154435   -0.2557981   -2.1102891 
C    -6.2146611    1.0559768   -1.6115213 
C    -7.3382840    1.0250887   -0.7576381 
C    -7.8413962   -0.3049454   -0.7451295 
H    -8.6900989   -0.6426445   -0.1651826 
H    -7.7403156    1.8603837   -0.1975922 
H    -5.6084548    1.9220136   -1.8467276 
H    -5.2189480   -0.5637983   -2.7754150 
C    -7.1755301   -2.5807523   -1.9129152 
H    -7.0777112   -2.6555581   -3.0083567 
C    -6.0153886   -3.4130711   -1.3218997 
C    -5.8545047   -4.8007392   -1.9597438 
C    -6.6847508   -5.9273516   -1.3285766 
H    -6.1564390   -6.3173706   -0.4482669 
C    -8.1097297   -5.5423434   -0.9035323 
H    -8.0857570   -5.0881050    0.0967600 
H    -8.6930381   -6.4652309   -0.7957648 
C    -8.8422423   -4.5751633   -1.8452498 
H    -9.9223821   -4.7369311   -1.7431812 
H    -8.5998186   -4.8007307   -2.8935995 
C    -8.5685314   -3.0969283   -1.5401914 
H    -8.7340254   -2.9383304   -0.4644336 
H    -9.3090756   -2.4753029   -2.0610338 
H    -6.7314011   -6.7578623   -2.0451617 
H    -4.7982676   -5.0967647   -1.9222460 
H    -6.0980818   -4.7128859   -3.0272213 
H    -6.1456401   -3.4973053   -0.2323547 
H    -5.0869825   -2.8483092   -1.4767535 
  132
[(C5H4tBu)2TiCl]*S-L2f
H    -5.3668344   -2.6665437    4.3066953 
C    -5.6067988   -2.1860097    3.3611308 
C    -4.8722288   -1.1143281    2.9305487 
C    -5.1916901   -0.4842689    1.7050082 
C    -6.2537270   -0.9175316    0.9239173 
C    -7.0264761   -2.0334886    1.3629286 
C    -8.0957583   -2.5599262    0.5943954 
C    -8.8067576   -3.6524621    1.0335533 
C    -8.4874461   -4.2751507    2.2592914 
C    -7.4490939   -3.7965106    3.0225952 
C    -6.6926177   -2.6784921    2.5966433 
H    -7.1863443   -4.2736301    3.9641917 
H    -9.0597701   -5.1365267    2.5927880 
H    -9.6212835   -4.0426996    0.4290919 
H    -8.3492980   -2.0933021   -0.3531807 
C    -6.5399107   -0.2480543   -0.3706793 
C    -5.6467346   -0.3794702   -1.4217440 
C    -5.8664559    0.2504768   -2.6671339 
C    -6.9733276    1.0353630   -2.8502456 
C    -7.9015294    1.2342831   -1.7993510 
C    -9.0170297    2.0923616   -1.9547968 
C    -9.8857154    2.3131245   -0.9127224 
C    -9.6782942    1.6704879    0.3272598 
C    -8.6111349    0.8212479    0.5077281 
C    -7.6922838    0.5770339   -0.5444227 
H    -8.4583404    0.3367064    1.4678205 
H   -10.3661242    1.8527646    1.1487161 
H   -10.7267399    2.9899974   -1.0394542 
H    -9.1629764    2.5868258   -2.9125847 
H    -7.1477740    1.5219864   -3.8066508 
H    -5.1512335    0.0965748   -3.4705838 
N    -4.4765397   -1.1728303   -1.2667810 
C    -3.2652835   -0.6800312   -1.5433305 
C    -1.9591038   -1.2056301   -1.5438720 
N    -1.4785328   -2.4266660   -1.2640835 
C    -0.1578949   -2.8461212   -1.4874633 
C     0.6352279   -2.2651090   -2.4802196 
C     1.9299214   -2.7339527   -2.6715706 
C     2.4462637   -3.7869654   -1.9264126 
C     1.6271288   -4.3686671   -0.9655614 
C     0.3361677   -3.9106925   -0.7301454 
H    -0.2871756   -4.3683110    0.0351278 
C     2.1322462   -5.5059805   -0.1278856 
F     2.1857843   -5.1811169    1.1908875 
F     1.3205554   -6.5930497   -0.2171713 
F     3.3695027   -5.9094145   -0.4850940 
H     3.4565292   -4.1417089   -2.0871003 
C     2.7541611   -2.0930840   -3.7520321 
F     2.8439331   -0.7519765   -3.5978078 
F     2.2040075   -2.2999909   -4.9812344 
F     4.0138164   -2.5764209   -3.8043227 
H     0.2497235   -1.4670639   -3.1059060 
H    -2.0938315   -3.0923573   -0.8068864 
C    -1.3649969    0.1280771   -1.8101052 
O    -0.2441404    0.6019916   -1.8613694 
C    -2.7739161    0.6877692   -1.8340531 
O    -3.2719662    1.7952181   -1.9249872 
H    -4.5634288   -2.0823935   -0.8229768 
N    -4.4331982    0.6379933    1.3006161 
C    -3.1057534    0.7259618    1.4584442 
C    -2.1940137    1.7894253    1.3238118 
N    -2.3736515    3.0927335    1.0821563 
C    -1.3524497    4.0026887    0.7650175 
C    -1.5431608    5.3455649    1.0851658 
C    -0.5458777    6.2659092    0.7744549 
C     0.6367944    5.8799976    0.1562362 
C     0.7951480    4.5310431   -0.1642639 
C    -0.1832248    3.5884338    0.1168047 
H    -0.0491346    2.5542394   -0.1798222 
C     2.0373221    4.1177178   -0.9032811 
F     3.1436376    4.7246514   -0.4081047 
F     1.9666940    4.4666682   -2.2182477 
F     2.2531178    2.7897869   -0.8612609 
H     1.4128110    6.6017467   -0.0800083 
C    -0.7871254    7.7005024    1.1452681 
F    -1.8613247    8.2147950    0.4899392 
F    -1.0506822    7.8398255    2.4710630 
F     0.2627253    8.5002459    0.8692008 
H    -2.4567864    5.6617714    1.5843843 
H    -3.3187361    3.4634748    1.1216501 
C    -1.0403902    0.9183640    1.6642161 
O     0.1547980    1.0636277    1.8350241 
C    -2.0222144   -0.2436591    1.7371046 
O    -1.9441070   -1.4427891    1.9300012 
H    -4.9160879    1.3842778    0.8080542 
H    -4.0545174   -0.7264078    3.5303017 
H     4.9776559   -3.7721228    1.0745666 
C     4.7994962   -2.8581234    0.5205446 
C     3.6484943   -2.0364820    0.6357502 
C     3.8101590   -0.9286656   -0.2277626 
C     5.0535435   -1.0897502   -0.8983112 
C     5.6688871   -2.2860269   -0.4458391 
C     6.9691116   -2.9044390   -0.9283391 
C     7.9136377   -3.1718635    0.2569680 
H     8.1908823   -2.2333367    0.7499729 
H     7.4444966   -3.8259242    0.9999292 
H     8.8304289   -3.6599268   -0.0950101 
C     6.6335801   -4.2446241   -1.6124347 
H     5.9634592   -4.0853414   -2.4643205 
H     7.5501539   -4.7196507   -1.9820377 
H     6.1455303   -4.9341554   -0.9156085 
C     7.6717994   -1.9938585   -1.9420792 
H     7.9134681   -1.0238135   -1.4972331 
H     8.6030650   -2.4638525   -2.2776890 
H     7.0419755   -1.8259499   -2.8229319 
Ti    5.4518555   -0.7566960    1.4300712 
Cl    7.1670835    0.6981601    0.6452590 
C     4.0036664   -0.4770276    3.3045070 
C     4.6737694   -1.7204900    3.4389522 
C     6.0579392   -1.4628436    3.5800688 
C     6.2293474   -0.0502833    3.5628059 
C     4.9606949    0.5667142    3.3993966 
C     4.6388778    2.0499800    3.3984143 
C     5.9184189    2.8911011    3.4791006 
H     5.6610250    3.9561498    3.4745257 
H     6.5749635    2.6901689    2.6267176 
H     6.4723934    2.6825239    4.4013991 
C     3.8567369    2.4312031    2.1298510 
H     4.4642818    2.2621968    1.2334945 
H     3.5874480    3.4937664    2.1617066 
H     2.9323163    1.8518168    2.0329216 
C     3.7662450    2.3470109    4.6346008 
H     2.8197640    1.7979560    4.5898513 
H     4.2860745    2.0605311    5.5557609 
H     3.5390939    3.4185182    4.6852588 
H     7.1785414    0.4634073    3.6219687 
H     6.8423664   -2.2014273    3.6931956 
H     4.2083970   -2.6967423    3.4000168 
H     2.9381681   -0.3489802    3.1539187 
H     5.4741009   -0.3913596   -1.6084264 
H     3.1055716   -0.1188624   -0.3694549 
H     2.8060731   -2.2130793    1.2914107 
  146
[(C5H4cyHept)2TiCl]*S-L2f
H    -4.4309513   -3.3381637    2.8769614 
C    -4.4879578   -2.4903219    2.1987754 
C    -3.4588848   -1.5895925    2.1252752 
C    -3.5436676   -0.4872869    1.2498860 
C    -4.6313460   -0.2947683    0.4061638 
C    -5.7245765   -1.2153915    0.4969081 
C    -6.8788351   -1.1020091   -0.3171101 
C    -7.9089761   -2.0042534   -0.2118546 
C    -7.8388735   -3.0777720    0.7014259 
C    -6.7255064   -3.2338212    1.4897130 
C    -5.6471279   -2.3186939    1.4070460 
H    -6.6488036   -4.0634838    2.1884245 
H    -8.6620294   -3.7843463    0.7690019 
H    -8.7826557   -1.8967575   -0.8488350 
H    -6.9391607   -0.2997449   -1.0431068 
C    -4.6178136    0.8014074   -0.6055548 
C    -3.6625009    0.8081687   -1.6171588 
C    -3.5454676    1.8825639   -2.5264833 
C    -4.4132823    2.9390638   -2.4571528 
C    -5.4364980    2.9669677   -1.4801425 
C    -6.3512864    4.0460534   -1.4135777 
C    -7.3292762    4.0783049   -0.4496367 
C    -7.4173477    3.0360092    0.4971399 
C    -6.5440862    1.9761351    0.4597230 
C    -5.5396411    1.8941206   -0.5367056 
H    -6.6113287    1.1976050    1.2105858 
H    -8.1778322    3.0762264    1.2722711 
H    -8.0287461    4.9086736   -0.4063809 
H    -6.2603165    4.8489548   -2.1414159 
H    -4.3354422    3.7626734   -3.1630629 
H    -2.7710940    1.8391080   -3.2883650 
N    -2.7093142   -0.2376955   -1.7301310 
C    -3.0278741   -1.5392921   -1.7363668 
C    -2.3098677   -2.7112801   -1.4437901 
N    -1.0400689   -2.8478880   -1.0013020 
C    -0.3487304   -4.0234440   -0.6788552 
C    -0.8114567   -5.2899559   -1.0308438 
C    -0.0715452   -6.4082767   -0.6552186 
C     1.1192760   -6.3062116    0.0518105 
C     1.5655401   -5.0267366    0.3828574 
C     0.8540339   -3.8923115    0.0280196 
H     1.2163408   -2.9061333    0.3062147 
C     2.8617541   -4.8977813    1.1296481 
F     2.9111883   -5.7245986    2.2003016 
F     3.9225123   -5.2218961    0.3428536 
F     3.0791186   -3.6432017    1.5846437 
H     1.6859897   -7.1872456    0.3392797 
C    -0.6289906   -7.7610677   -1.0040963 
F    -1.6802248   -8.0827203   -0.2055819 
F    -1.0847713   -7.8044548   -2.2787749 
F     0.2824297   -8.7476920   -0.8703189 
H    -1.7464493   -5.4075515   -1.5703563 
H    -0.5213109   -1.9908876   -0.8391044 
C    -3.4827376   -3.5724905   -1.7629796 
O    -3.7484747   -4.7591116   -1.7683536 
C    -4.2259823   -2.2977444   -2.1516120 
O    -5.2936628   -2.0333035   -2.6592219 
H    -1.7506476    0.0405080   -1.9054735 
N    -2.4250755    0.3994505    1.2146035 
C    -2.5165146    1.7171466    1.4007830 
C    -1.6338398    2.7902480    1.1889518 
N    -0.3729300    2.7717692    0.6992583 
C     0.4866272    3.8503081    0.4612634 
C     0.0985879    5.1753153    0.6432850 
C     1.0090243    6.1920672    0.3677870 
C     2.2951356    5.9331097   -0.0836622 
C     2.6604811    4.5969256   -0.2564536 
C     1.7813109    3.5596420    0.0074357 
H     2.0861747    2.5265241   -0.1342924 
C     4.0571605    4.3065574   -0.7250798 
F     4.3372640    4.9402227   -1.8902520 
F     4.2793903    2.9897379   -0.9272085 
F     4.9816286    4.7287198    0.1763267 
Ti    4.2592072   -0.4493631    0.2310725 
Cl    1.8418183   -0.2115157    0.1439242 
C     5.0183474   -0.8895924    2.4142785 
C     6.0781971   -0.2788519    1.6973935 
C     5.6847982    1.0432820    1.3674111 
C     4.4004487    1.2576903    1.9264644 
C     3.9832515    0.0754140    2.5902312 
C     2.7551889   -0.1335753    3.4444845 
H     2.1946877   -0.9788130    3.0188706 
C     1.8067516    1.0769883    3.4543590 
C     0.3357779    0.6956637    3.6614013 
H    -0.2903501    1.5649775    3.4165464 
C    -0.0647104    0.2064054    5.0538958 
H    -1.1177871   -0.1047746    5.0167525 
H    -0.0201667    1.0503082    5.7575047 
C     0.7851265   -0.9330018    5.6266290 
H     0.8134792   -1.7808232    4.9260655 
C     2.2085723   -0.4858475    5.9875233 
H     2.1545785    0.5397700    6.3768569 
H     2.5898567   -1.0972183    6.8152077 
C     3.2422823   -0.5536224    4.8555369 
H     4.0999786    0.0758904    5.1287824 
H     3.6297184   -1.5775633    4.7823214 
H     0.2895996   -1.3035896    6.5328507 
H     0.0923086   -0.0840746    2.9241026 
H     2.1304954    1.8101115    4.2071677 
H     1.8711808    1.5797791    2.4835785 
H     3.8340729    2.1773474    1.8496833 
H     6.2605637    1.7629591    0.7979272 
H     7.0157404   -0.7508439    1.4385546 
H     5.0206885   -1.9002849    2.8046782 
C     6.0916701   -1.1231748   -1.0678102 
C     5.3270574   -2.2841699   -0.7785638 
C     4.0884274   -2.1476127   -1.4465920 
C     4.0748567   -0.9152636   -2.1542123 
C     5.3126442   -0.2674703   -1.8902721 
H     5.6347264    0.6922419   -2.2744808 
C     2.9921089   -0.4942998   -3.1118664 
H     2.0405752   -0.8456565   -2.6874720 
C     3.1780481   -1.2537070   -4.4521846 
H     2.1986632   -1.3465514   -4.9398560 
C     4.1573148   -0.6178947   -5.4486318 
C     3.4821097    0.3865817   -6.3912143 
H     4.1716201    0.6365782   -7.2087813 
C     3.0116870    1.6907896   -5.7431595 
H     2.4662551    2.2735337   -6.4978036 
H     3.8901359    2.2929637   -5.4676840 
C     2.1335080    1.5401015   -4.4931647 
C     2.9054190    1.0319490   -3.2663248 
H     3.9140224    1.4598920   -3.3064846 
H     2.4525578    1.4256187   -2.3484465 
H     1.2711333    0.8918746   -4.7056796 
H     1.7186860    2.5278876   -4.2542916 
H     2.6215230   -0.1143468   -6.8587751 
H     4.9931793   -0.1425400   -4.9151199 
H     4.6021951   -1.4127778   -6.0603892 
H     3.4940523   -2.2763191   -4.2136469 
H     3.2682708   -2.8562055   -1.4214349 
H     5.6327291   -3.1132432   -0.1524778 
H     7.0952636   -0.9162980   -0.7232420 
H     2.9965499    6.7346037   -0.2971202 
C     0.5345364    7.6048380    0.5693689 
F    -0.5266538    7.8893507   -0.2283358 
F     0.1238961    7.8139543    1.8449366 
F     1.4883940    8.5193914    0.3020123 
H    -0.8982000    5.4165754    1.0038209 
H     0.0070859    1.8659709    0.4388721 
C    -2.6072612    3.7672707    1.7526328 
O    -2.6628224    4.9651840    1.9587709 
C    -3.5215755    2.5862314    2.0467057 
O    -4.5604016    2.4206016    2.6480557 
H    -1.5138412   -0.0114155    1.0537888 
H    -2.5737412   -1.7033576    2.7463307 
  106
[(C5H4tBu)2TiCl]*R,R-L3c
C    -0.9975901   -1.9461224    1.9060537 
N     0.0562173   -1.6801106    0.9152584 
S     1.3482629   -0.7081732    1.2347276 
O     1.6063275   -0.7895980    2.6748425 
O     2.3662563   -1.1381835    0.2323338 
Ti    4.6009248   -0.7767728   -0.1426259 
Cl    4.2009414    1.1652393    1.3555109 
C     3.5908212   -0.4861845   -2.3052234 
C     4.7366871   -1.2853142   -2.4809172 
C     5.8727994   -0.4901304   -2.1687653 
C     5.4389974    0.8100300   -1.8080154 
C     4.0163446    0.7932098   -1.8704023 
H     3.3691626    1.6176528   -1.6095498 
C     6.3385582    2.0204090   -1.6219821 
C     7.0604452    2.2720877   -2.9632183 
H     7.6913301    3.1661978   -2.8903106 
H     7.6982794    1.4241915   -3.2346761 
H     6.3362607    2.4266605   -3.7709203 
C     7.3913401    1.7712939   -0.5314324 
H     8.0430930    2.6474421   -0.4293740 
H     6.9053600    1.5757719    0.4293997 
H     8.0223537    0.9124911   -0.7848414 
C     5.5203439    3.2692438   -1.2698447 
H     6.1920481    4.1264038   -1.1452129 
H     4.9631829    3.1207601   -0.3408413 
H     4.8113658    3.5132784   -2.0697167 
H     6.9017345   -0.8250278   -2.2127832 
H     4.7520427   -2.3216989   -2.7884498 
H     2.5649872   -0.8088854   -2.4247551 
C     4.8077511   -2.1882502    1.7924020 
C     5.9636570   -1.3718937    1.7495571 
C     6.6840724   -1.6993027    0.5854973 
C     5.9810896   -2.7418562   -0.0799966 
C     4.8224803   -3.0669994    0.6689719 
C     3.9306210   -4.2755694    0.4282083 
C     3.3323899   -4.2659139   -0.9865684 
H     4.1199081   -4.2812450   -1.7470027 
H     2.7058611   -5.1537876   -1.1360024 
H     2.7189737   -3.3725405   -1.1406501 
C     2.7957336   -4.3428768    1.4560664 
H     3.1869468   -4.4001411    2.4778520 
H     2.1407092   -3.4717585    1.3822731 
H     2.1892729   -5.2385572    1.2769417 
C     4.8052410   -5.5373131    0.5884285 
H     4.1955218   -6.4400504    0.4602397 
H     5.2623208   -5.5680509    1.5837296 
H     5.6082441   -5.5572866   -0.1558170 
H     6.2925638   -3.2170653   -1.0014606 
H     7.6037064   -1.2382842    0.2509753 
H     6.2043296   -0.5819906    2.4464174 
H     4.0288209   -2.1274458    2.5406239 
C     0.9114182    0.9851071    0.8217743 
C     0.6810636    1.8949749    1.8383196 
C     0.3399987    3.1987061    1.4825935 
C     0.2420463    3.5860787    0.1523024 
C     0.4855558    2.6384419   -0.8400625 
C     0.8100647    1.3274986   -0.5203286 
H     0.9821653    0.5900885   -1.2976477 
C     0.3539142    3.0409699   -2.2808953 
F     0.7866275    4.3073941   -2.4905272 
F     1.0667802    2.2352489   -3.1019193 
F    -0.9323858    2.9949551   -2.7066902 
H    -0.0198596    4.6061723   -0.1130495 
C     0.0797664    4.1815331    2.5860404 
F    -1.0143324    3.8339515    3.3153002 
F    -0.1326376    5.4333969    2.1300635 
F     1.1152099    4.2429390    3.4592894 
H     0.7858413    1.6055601    2.8809105 
H    -0.1593667   -1.8080258   -0.0725510 
C    -1.0387119   -3.4521990    2.2005727 
C    -2.1356576   -3.8042298    3.2043412 
C    -3.4982479   -3.3305973    2.7007964 
C    -3.4715721   -1.8292135    2.4169482 
C    -2.3699428   -1.4492561    1.4211828 
N    -2.3406454    0.0151951    1.2294383 
S    -2.8066203    0.6452418   -0.2392356 
O    -1.9619767    0.0329740   -1.2739275 
O    -2.8682529    2.1014001   -0.0599116 
C    -4.4862628    0.0531526   -0.5567844 
C    -4.6835440   -0.9624228   -1.4833955 
C    -5.9816303   -1.4274584   -1.6854590 
C    -7.0602682   -0.8941159   -0.9874042 
C    -6.8212944    0.1212558   -0.0644217 
C    -5.5379527    0.6106406    0.1611876 
H    -5.3613257    1.4062421    0.8829577 
C    -7.9598532    0.7299760    0.7064056 
F    -8.2219096    1.9944069    0.2892455 
F    -7.6782073    0.8084225    2.0294835 
F    -9.1020679    0.0240321    0.5824072 
H    -8.0668156   -1.2658590   -1.1554870 
C    -6.2110460   -2.4996656   -2.7149745 
F    -6.2588789   -1.9802555   -3.9691139 
F    -7.3708905   -3.1614087   -2.5189885 
F    -5.2182360   -3.4190481   -2.7129756 
H    -3.8447329   -1.3755921   -2.0369276 
H    -2.7275040    0.5583685    2.0032962 
H    -2.5704145   -1.9319422    0.4521261 
H    -4.4381684   -1.4903042    2.0230618 
H    -3.2928729   -1.2808813    3.3535248 
H    -4.2822479   -3.5535283    3.4341966 
H    -3.7575080   -3.8734989    1.7802631 
H    -2.1436130   -4.8863656    3.3813519 
H    -1.9157156   -3.3249845    4.1695525 
H    -0.0540247   -3.7593670    2.5696466 
H    -1.2113580   -3.9908097    1.2572144 
H    -0.7429652   -1.4082143    2.8283944 
  120
[(C5H4cyHept)2TiCl]*R,R-L3c
Ti    4.3855325   -0.3274443   -1.2470587 
Cl    4.2252499    2.1557717   -0.9756056 
O     2.4714267   -0.3069822   -0.0367323 
S     1.8595225    0.3601939    1.1440048 
O     2.5847726    0.4849962    2.4101649 
N     0.5038834   -0.5608467    1.4261369 
H    -0.0486026   -0.6567327    0.5710369 
C    -0.2904517   -0.3367365    2.6602926 
C    -0.1088282   -1.5434103    3.5869553 
H    -0.3869318   -2.4510103    3.0317070 
C    -0.9623310   -1.4244642    4.8484660 
C    -2.4372803   -1.2596028    4.4824575 
C    -2.6342405   -0.0482243    3.5704656 
H    -3.6859221    0.0492087    3.2722360 
C    -1.7742659   -0.1401726    2.3063471 
N    -1.9532517    1.0819007    1.4911004 
S    -2.4613475    0.9440357   -0.0817242 
O    -2.6618123    2.3036824   -0.5903732 
O    -1.5288039    0.0104279   -0.7457376 
C    -4.0561163    0.0977129   -0.0835383 
C    -5.1942042    0.7975074    0.2958409 
C    -6.4098080    0.1152181    0.3027386 
C    -6.4945280   -1.2238198   -0.0641412 
C    -5.3307836   -1.8905965   -0.4403923 
C    -4.1034112   -1.2403486   -0.4569541 
H    -3.1986561   -1.7540872   -0.7609094 
C    -5.4333924   -3.3336216   -0.8521111 
F    -4.2230129   -3.9044284   -1.0286524 
F    -6.1137205   -3.4689419   -2.0172261 
F    -6.0952540   -4.0674243    0.0734084 
H    -7.4493157   -1.7440452   -0.0561817 
C    -7.6589180    0.8660996    0.6764277 
F    -7.4514254    1.6963285    1.7241434 
F    -8.0958925    1.6366219   -0.3518618 
F    -8.6707243    0.0390142    1.0113235 
H    -5.1368600    1.8479249    0.5752770 
H    -2.3868243    1.8734687    1.9670034 
H    -2.0995275   -1.0205861    1.7270751 
H    -2.3610214    0.8690463    4.1115241 
H    -2.7910225   -2.1656049    3.9700727 
H    -3.0504401   -1.1429035    5.3835093 
H    -0.8184067   -2.3109166    5.4770432 
H    -0.6319832   -0.5577226    5.4385272 
H     0.9553810   -1.6321196    3.8317760 
H     0.0606428    0.5722575    3.1711070 
C     1.3262163    1.9965228    0.6344999 
C     1.3501061    3.0372045    1.5498664 
C     0.9159852    4.2895961    1.1185249 
C     0.4618019    4.4942415   -0.1805558 
C     0.4444822    3.4169572   -1.0630822 
C     0.8839367    2.1639889   -0.6698752 
H     0.8907207    1.3338285   -1.3646352 
C    -0.0044941    3.6391661   -2.4790883 
F    -1.1176174    4.4021703   -2.5457778 
F     0.9494308    4.2825699   -3.2036465 
F    -0.2670370    2.4796730   -3.1204430 
H     0.1302990    5.4783804   -0.5041188 
C     0.8931554    5.4454235    2.0788171 
F     1.7072030    5.2536371    3.1380904 
F     1.2672678    6.6032663    1.4888114 
F    -0.3574151    5.6512823    2.5766443 
H     1.7189823    2.8831268    2.5592027 
C     4.4840969    0.0944147   -3.5470372 
C     3.1033587    0.1638791   -3.2106953 
C     2.6469708   -1.1325675   -2.8602866 
C     3.7654639   -1.9968167   -2.9232198 
C     4.8881966   -1.2477044   -3.3725623 
H     5.8805242   -1.6434987   -3.5383654 
H     3.7707122   -3.0548039   -2.6972164 
C     1.2063357   -1.5119539   -2.6326529 
H     0.7129465   -0.6814572   -2.1055512 
C     1.0639218   -2.7638130   -1.7629602 
C    -0.3625542   -3.2797583   -1.5380399 
H    -1.0041883   -2.4655255   -1.1722994 
C    -0.9857589   -3.9351245   -2.7788112 
H    -1.7041319   -4.7051874   -2.4702496 
C    -1.6988579   -2.9732840   -3.7403797 
C    -1.0264323   -1.6054856   -3.9290952 
C     0.5069489   -1.6158880   -4.0114182 
H     0.8331482   -0.7543125   -4.6067044 
H     0.8704717   -2.5090485   -4.5409020 
H    -1.3164995   -0.9359874   -3.1095682 
H    -1.4318876   -1.1523991   -4.8428451 
H    -1.7976796   -3.4700565   -4.7150045 
H    -2.7254902   -2.8025278   -3.3856306 
H    -0.1893277   -4.4688640   -3.3154545 
H    -0.3186850   -4.0216708   -0.7301133 
H     1.6448196   -3.5820713   -2.2120033 
H     1.5265909   -2.5481999   -0.7939377 
H     2.5008917    1.0626898   -3.2231020 
H     5.1080250    0.9238381   -3.8529622 
C     5.1748452   -1.6713740    0.6056126 
C     5.5042739   -0.3056976    0.8441380 
C     6.4527970    0.1084882   -0.1261155 
C     6.6850225   -0.9759212   -0.9909458 
C     5.8932010   -2.0732871   -0.5438868 
H     5.8463882   -3.0485447   -1.0116447 
H     7.3372038   -0.9704100   -1.8541276 
H     6.8665236    1.1018053   -0.2253218 
H     5.0870288    0.3112146    1.6287577 
C     4.3661129   -2.5446515    1.5254991 
H     3.5561670   -1.9273065    1.9352494 
C     5.2834698   -2.9433805    2.7074556 
C     4.7684783   -4.0733526    3.6102548 
H     5.3225896   -4.0217892    4.5561968 
C     3.2593674   -4.0633599    3.8942560 
H     2.9012444   -3.0294860    4.0033227 
C     2.4400260   -4.8042645    2.8295661 
H     2.8625642   -5.8145551    2.7239066 
C     2.3727589   -4.1424174    1.4507637 
C     3.7147238   -3.7469422    0.8221146 
H     4.4023457   -4.6050714    0.8036046 
H     3.5293498   -3.4759855   -0.2237459 
H     1.7533036   -3.2354576    1.5159555 
H     1.8449354   -4.8233892    0.7686053 
H     1.4122783   -4.9393765    3.1950132 
H     3.0772634   -4.5522657    4.8600857 
H     5.0251787   -5.0456396    3.1681187 
H     6.2635261   -3.2333060    2.3042344 
H     5.4572964   -2.0410984    3.3085145 
  122
[(C5H4tBu)2TiCl]*R-L3h
O     2.4008248   -2.2933463   -1.6721177 
S     2.7335382   -0.9712100   -1.1269984 
O     2.2569304    0.2577734   -1.7719134 
N     2.2852408   -1.0559717    0.5098978 
C     1.9395503    0.0873513    1.2593438 
C     0.9257289    0.0032237    2.2100257 
C     0.6244028    1.1466785    3.0089992 
C    -0.3823659    1.1279140    4.0063219 
C    -0.6699759    2.2574550    4.7376773 
C     0.0341744    3.4596967    4.5195212 
C     1.0283966    3.5072287    3.5716054 
C     1.3485546    2.3631741    2.8035106 
C     2.3851166    2.3887342    1.8428130 
C     2.6810109    1.2814253    1.0951320 
H     3.4864180    1.3298184    0.3700719 
H     2.9549199    3.3044253    1.7045603 
H     1.5854223    4.4243783    3.3917801 
H    -0.2125767    4.3438156    5.1006068 
H    -1.4503884    2.2226517    5.4931893 
H    -0.9319681    0.2101921    4.1914591 
C     0.2573211   -1.2931748    2.5094075 
C    -1.0656322   -1.5507541    2.1825897 
C    -1.6969110   -2.7589072    2.5689997 
C    -1.0133997   -3.7080154    3.2784286 
C     0.3394459   -3.5008854    3.6367331 
C     1.0565833   -4.4653914    4.3847445 
C     2.3583335   -4.2367970    4.7604751 
C     2.9897629   -3.0265929    4.4041980 
C     2.3225381   -2.0734149    3.6705600 
C     0.9825757   -2.2808160    3.2529380 
H     2.8236044   -1.1448959    3.4154486 
H     4.0143613   -2.8425435    4.7168246 
H     2.9006843   -4.9795931    5.3389265 
H     0.5514513   -5.3874527    4.6628848 
H    -1.5059607   -4.6324466    3.5710911 
H    -2.7384040   -2.9136589    2.2984564 
N    -1.9003483   -0.6056424    1.5250028 
S    -1.5446271    0.0288122    0.0166528 
O    -0.4080766   -0.6567189   -0.5980960 
O    -2.8400846    0.0996166   -0.7149647 
Ti   -4.4619015   -1.2437276   -1.5564311 
Cl   -4.9985790   -1.3339824    0.9294291 
C    -2.5263590   -2.4645743   -2.2611596 
C    -3.4599737   -2.5398135   -3.3089368 
C    -4.5812005   -3.2757960   -2.8414817 
C    -4.3443559   -3.6792417   -1.5044708 
C    -3.0753334   -3.1415295   -1.1384255 
H    -2.5975724   -3.2471763   -0.1733557 
C    -5.1944519   -4.6826367   -0.7437879 
C    -5.1025988   -6.0240002   -1.5028663 
H    -4.0610765   -6.3563267   -1.5763245 
H    -5.5017923   -5.9302747   -2.5185078 
H    -5.6753590   -6.7953013   -0.9733252 
C    -4.6727882   -4.8978467    0.6816680 
H    -4.7118977   -3.9676917    1.2545692 
H    -3.6400471   -5.2657515    0.6725307 
H    -5.2910885   -5.6462324    1.1902213 
C    -6.6650695   -4.2389036   -0.6957791 
H    -7.2691327   -4.9946982   -0.1796358 
H    -6.7609206   -3.2871972   -0.1645486 
H    -7.0726902   -4.1159543   -1.7049666 
H    -5.4633369   -3.5090409   -3.4239818 
H    -3.3504745   -2.1054765   -4.2933738 
H    -1.5757428   -1.9511888   -2.2918649 
C    -5.5713296    0.8682299   -1.5884574 
C    -6.5793584   -0.1252960   -1.5017501 
C    -6.5409652   -0.8856018   -2.6851270 
C    -5.5189404   -0.3465127   -3.5152479 
C    -4.9208994    0.7551184   -2.8526183 
C    -3.9365811    1.7306212   -3.4805482 
C    -3.5404230    2.8330692   -2.4901310 
H    -3.0727712    2.4163451   -1.5952194 
H    -2.8265676    3.5165090   -2.9636697 
H    -4.4133204    3.4190705   -2.1817720 
C    -4.6427524    2.3929597   -4.6831035 
H    -3.9857138    3.1423965   -5.1405237 
H    -4.9000433    1.6515370   -5.4466209 
H    -5.5656414    2.8908130   -4.3657587 
C    -2.6744798    1.0153880   -3.9884246 
H    -2.9273534    0.2422363   -4.7215161 
H    -2.1331672    0.5409901   -3.1644128 
H    -2.0051453    1.7346447   -4.4754674 
H    -5.2539316   -0.7128059   -4.4990566 
H    -7.1680594   -1.7358767   -2.9194636 
H    -7.2163356   -0.3078560   -0.6473001 
H    -5.3261286    1.5779221   -0.8093813 
C    -1.1344217    1.7497253    0.2971623 
C    -1.9262929    2.4906242    1.1683476 
C    -1.6631685    3.8491005    1.2820689 
C    -0.6421006    4.4531168    0.5498867 
C     0.1266199    3.6726150   -0.3050000 
C    -0.1105853    2.3074340   -0.4490225 
H     0.4987085    1.6922016   -1.1048009 
C     1.2145738    4.3283195   -1.1081220 
F     2.1401768    3.4465284   -1.5369251 
F     1.8622522    5.2807483   -0.3964645 
F     0.7124751    4.9433828   -2.2120158 
H    -0.4433458    5.5172625    0.6582346 
C    -2.5201717    4.7097427    2.1684884 
F    -3.4725086    5.3580303    1.4435166 
F    -3.1663435    3.9970346    3.1126999 
F    -1.8018864    5.6654883    2.7992486 
H    -2.7185410    2.0219467    1.7464602 
H    -2.9069851   -0.8390740    1.5456615 
H     1.6778301   -1.8659525    0.6383972 
C     4.5307645   -0.8541841   -1.0597304 
C     5.2417970   -1.8311236   -0.3745749 
C     6.6307805   -1.7703129   -0.4020853 
C     7.3018608   -0.7676316   -1.0998849 
C     6.5526199    0.1876138   -1.7772944 
C     5.1591443    0.1579399   -1.7691878 
H     4.5807427    0.9017184   -2.3110494 
C     7.2272269    1.3065533   -2.5229842 
F     7.0299493    2.4993611   -1.9035299 
F     6.7359623    1.4370107   -3.7782187 
F     8.5595929    1.1317129   -2.6272380 
H     8.3870050   -0.7364906   -1.1180098 
C     7.3943979   -2.8412899    0.3281572 
F     8.7228646   -2.6153057    0.3413526 
F     6.9910277   -2.9453838    1.6179641 
F     7.1993746   -4.0588948   -0.2382776 
H     4.7281987   -2.6274557    0.1597429 
  136
[(C5H4cyHept)2TiCl]*R-L3h
Ti    2.8495000    1.8260189    1.2487487 
Cl    1.8489875    2.3774060   -0.9712928 
O     1.6658568   -0.1064497    0.9150659 
S     0.7527698   -1.0485444    0.2319433 
O    -0.0207242   -1.9837117    1.0490722 
N    -0.2112066   -0.1483506   -0.7852455 
C    -1.5199627   -0.5331282   -1.1516285 
C    -2.4888891    0.4454841   -1.3393086 
C    -3.7956646    0.0560648   -1.7580416 
C    -4.8277586    1.0018330   -1.9790537 
C    -6.0893934    0.5940755   -2.3453135 
C    -6.3844047   -0.7741336   -2.5205591 
C    -5.3999974   -1.7155233   -2.3357461 
C    -4.0926092   -1.3285827   -1.9581497 
C    -3.0604821   -2.2796606   -1.7908769 
C    -1.8042433   -1.8958598   -1.4053049 
H    -1.0284105   -2.6464000   -1.2969781 
H    -3.2727575   -3.3291521   -1.9806053 
H    -5.6095686   -2.7744119   -2.4725944 
H    -7.3888907   -1.0792336   -2.8004757 
H    -6.8703198    1.3342844   -2.4983416 
H    -4.6140772    2.0583544   -1.8493424 
C    -2.1381926    1.8889604   -1.2732031 
C    -2.5493358    2.7204048   -0.2423799 
C    -2.2535366    4.1070230   -0.2614754 
C    -1.5842940    4.6605401   -1.3184910 
C    -1.1583068    3.8626803   -2.4032546 
C    -0.4878431    4.4291716   -3.5118392 
C    -0.1095562    3.6492226   -4.5777217 
C    -0.3958485    2.2686013   -4.5710906 
C    -1.0369069    1.6869572   -3.5021365 
C    -1.4313915    2.4597415   -2.3804261 
H    -1.2526004    0.6229838   -3.5219377 
H    -0.1072498    1.6557501   -5.4210522 
H     0.4033786    4.0916801   -5.4273654 
H    -0.2827687    5.4974876   -3.5030424 
H    -1.3754324    5.7275449   -1.3394867 
H    -2.5810897    4.7183533    0.5760827 
N    -3.3776017    2.2876154    0.8273115 
S    -2.9648488    1.0769351    1.9343132 
O    -1.5694445    0.6638399    1.7556680 
O    -3.4423114    1.5708196    3.2370086 
C    -4.0239099   -0.3147890    1.5165868 
C    -3.4736090   -1.5865628    1.5105778 
C    -4.3260468   -2.6660592    1.2950502 
C    -5.6899840   -2.4819515    1.0963010 
C    -6.2033891   -1.1872592    1.1103434 
C    -5.3813887   -0.0871555    1.3227692 
H    -5.7859609    0.9216496    1.3336168 
C    -7.6835600   -0.9810127    0.9532007 
F    -8.2539643   -1.9210895    0.1680663 
F    -7.9836452    0.2244669    0.4244117 
F    -8.3160956   -1.0451939    2.1581299 
H    -6.3417973   -3.3351817    0.9240298 
C    -3.7841408   -4.0682440    1.2916080 
F    -2.4394670   -4.1038099    1.2009508 
F    -4.2780633   -4.7967342    0.2593240 
F    -4.1241903   -4.7343363    2.4277846 
H    -2.4059986   -1.7269556    1.6469640 
H    -3.8049644    3.0570780    1.3439527 
H     0.0370304    0.8485507   -0.7654107 
C     1.7881485   -2.0270704   -0.8693636 
C     2.1096356   -3.3257721   -0.4886916 
C     3.0005557   -4.0359059   -1.2856481 
C     3.5558193   -3.4744323   -2.4349345 
C     3.2072235   -2.1741351   -2.7809067 
C     2.3207149   -1.4317339   -2.0025990 
H     2.0613084   -0.4074083   -2.2655811 
C     3.7795948   -1.5284286   -4.0140355 
F     4.7010184   -2.2999566   -4.6218115 
F     2.8113777   -1.2629924   -4.9254959 
F     4.3720367   -0.3459239   -3.7193884 
H     4.2500564   -4.0457065   -3.0463651 
C     3.3626777   -5.4547376   -0.9383703 
F     4.6897926   -5.6781044   -1.0753270 
F     2.7317258   -6.3373453   -1.7545700 
F     3.0281696   -5.7759365    0.3277632 
H     1.6742630   -3.7654632    0.4046567 
C     4.8689754    2.0431030   -0.0241689 
C     4.5271091    0.6696446    0.0399191 
C     4.6403236    0.2267348    1.3901952 
C     5.0289994    1.3515763    2.1550315 
C     5.1669171    2.4695600    1.2836709 
H     5.4418156    3.4740596    1.5781288 
H     5.1881477    1.3715416    3.2249261 
C     4.5026523   -1.2013062    1.8480015 
H     3.8291641   -1.7018479    1.1352542 
C     3.8670709   -1.3039532    3.2386353 
H     4.4577254   -0.7073109    3.9490183 
C     3.7244000   -2.7177637    3.8156856 
C     5.0580122   -3.3444721    4.2479160 
H     4.8866231   -4.0452451    5.0748329 
C     5.8250131   -4.0879038    3.1436852 
H     6.8737843   -4.1836932    3.4552332 
C     5.7673607   -3.4440808    1.7514499 
C     5.8698894   -1.9128105    1.7155643 
H     6.5562650   -1.5449754    2.4920207 
H     6.3028119   -1.6077796    0.7546020 
H     4.8300200   -3.7313377    1.2547062 
H     6.5683784   -3.8789999    1.1403770 
H     5.4389269   -5.1129208    3.0608759 
H     5.6889936   -2.5455110    4.6613888 
H     3.0662079   -2.6502375    4.6912023 
H     3.2067254   -3.3723129    3.0985334 
H     2.8780577   -0.8314101    3.1845163 
H     4.2164504    0.0568362   -0.7961472 
H     4.8387501    2.6647147   -0.9085416 
C     1.2183697    1.8397477    3.0147379 
C     2.4436255    2.2421098    3.5805041 
C     2.8198157    3.4768066    2.9793463 
C     1.8324171    3.8378288    2.0297141 
C     0.8490295    2.8055878    2.0481434 
H    -0.0186534    2.7606564    1.4039836 
C     1.7174656    5.1185265    1.2493563 
H     1.0379088    4.8992560    0.4134709 
C     3.0657365    5.5576241    0.6605936 
H     3.3251539    4.8316229   -0.1201470 
C     3.1128116    6.9827878    0.0869597 
C     1.8341411    7.4647760   -0.6157009 
C     0.8228283    8.0997170    0.3480689 
C     0.1277021    7.1417088    1.3187304 
C     1.0385228    6.2056934    2.1207105 
H     0.4230704    5.7055253    2.8790839 
H     1.8010462    6.7761338    2.6713258 
H    -0.5788276    6.5126254    0.7593692 
H    -0.4783121    7.7365960    2.0157987 
H     1.3492215    8.8755221    0.9233342 
H     0.0485372    8.6223022   -0.2306280 
H     1.3681543    6.6374974   -1.1714049 
H     2.1059771    8.2206118   -1.3637924 
H     3.9578399    7.0345535   -0.6113634 
H     3.3460302    7.6976984    0.8882661 
H     3.8427862    5.4734637    1.4319114 
H     3.7167316    4.0355027    3.2125151 
H     3.0082435    1.7024756    4.3296937 
H     0.6857954    0.9221763    3.2234512 
  157
[(C5H4cyHept)2TiCl](rOR)*S,S-L1c
Ti   -3.9458131    0.4452214    0.3142134 
O    -3.7206609   -1.3521919   -0.1161778 
C    -2.8940745   -2.3630829    0.4616381 
C    -3.6622986   -3.6120863    0.7269385 
C    -3.7010675   -4.2494913    2.0708238 
H    -4.7347532   -4.4099613    2.4122051 
H    -3.1869919   -3.6362325    2.8176892 
H    -3.2311861   -5.2454455    2.0671415 
C    -4.2564343   -4.3139247   -0.4596829 
N    -5.4276470   -5.1452037   -0.1618938 
C    -5.2216039   -6.5272112    0.0837903 
C    -4.5373011   -7.3105790   -0.8528821 
C    -4.2868785   -8.6552760   -0.5941226 
C    -4.7307377   -9.2428797    0.5879819 
C    -5.4279294   -8.4682341    1.5143461 
C    -5.6662817   -7.1211736    1.2717361 
H    -6.1935391   -6.5196345    2.0065866 
H    -5.7744395   -8.9118514    2.4443172 
H    -4.5368302  -10.2926870    0.7888258 
H    -3.7538668   -9.2491626   -1.3321691 
H    -4.2082640   -6.8678162   -1.7892840 
C    -6.6536076   -4.5274855    0.0831399 
C    -6.7423736   -3.1320246    0.2530163 
C    -7.9785918   -2.5239907    0.4544935 
C    -9.1525052   -3.2697669    0.4909517 
C    -9.0706370   -4.6504101    0.3049681 
C    -7.8491218   -5.2743572    0.0990984 
H    -7.8164575   -6.3467228   -0.0639772 
H    -9.9749027   -5.2541596    0.3066313 
H   -10.1123197   -2.7880778    0.6519555 
H    -8.0179505   -1.4454956    0.5911616 
H    -5.8476258   -2.5174404    0.2336498 
H    -4.5224592   -3.5743839   -1.2287902 
H    -3.4953531   -4.9680968   -0.9128784 
H    -2.4058001   -2.0137515    1.3816602 
H    -2.0862229   -2.5436700   -0.2755269 
Cl   -1.5582017    0.8381876    0.0975344 
C    -5.7416732    0.4042430   -1.2974089 
C    -5.7756907    1.6574732   -0.6379639 
C    -4.5887009    2.3480827   -0.9706871 
C    -3.8493018    1.5322754   -1.8708795 
C    -4.5651193    0.3364469   -2.0914891 
C    -4.2072766   -0.8071998   -2.9951155 
H    -4.5469818   -1.7198752   -2.4838113 
C    -2.6909689   -0.9010333   -3.2239904 
C    -2.1944462   -2.2142769   -3.8301617 
H    -2.3379093   -3.0220122   -3.0957046 
H    -1.1095105   -2.1275937   -3.9786218 
C    -2.8492941   -2.6508000   -5.1466072 
H    -2.2640942   -3.4853973   -5.5535886 
C    -4.3048182   -3.1072509   -4.9755301 
H    -4.5578939   -3.8380752   -5.7541302 
C    -5.3610578   -1.9922485   -5.0138879 
C    -4.9816565   -0.6698478   -4.3305184 
H    -4.3732201   -0.0553155   -5.0075673 
H    -5.9043455   -0.1015588   -4.1605102 
H    -6.2831894   -2.3782702   -4.5589359 
H    -5.6104299   -1.7679110   -6.0596235 
H    -4.3787784   -3.6529044   -4.0237401 
H    -2.7865603   -1.8423378   -5.8897431 
H    -2.3888326   -0.0672855   -3.8752927 
H    -2.1831436   -0.7497428   -2.2641929 
H    -2.8857915    1.7795908   -2.2922198 
H    -4.2911144    3.3212578   -0.6004456 
H    -6.5571766    2.0080827    0.0221649 
H    -6.4859948   -0.3802536   -1.2202846 
C    -3.4645025    1.5149851    2.5158052 
C    -3.3351164    0.0973196    2.6588675 
C    -4.5868506   -0.4984220    2.4258117 
C    -5.4957355    0.5277979    2.0719724 
C    -4.8002141    1.7731081    2.1527616 
H    -5.2333975    2.7440481    1.9486328 
H    -6.5421363    0.4013987    1.8250411 
H    -4.8067465   -1.5582944    2.4326990 
H    -2.4154121   -0.4166276    2.9107656 
C    -2.3756808    2.4982344    2.8465245 
H    -1.4308575    2.0078095    2.5742519 
C    -2.3311593    2.7242466    4.3809001 
H    -2.9719814    3.5752163    4.6528601 
C    -0.9063022    2.9201359    4.9133303 
H    -0.9216570    2.8394793    6.0085796 
H    -0.2935695    2.0799221    4.5522788 
C    -0.2229530    4.2353169    4.5346148 
H     0.8104065    4.2035739    4.9055919 
C    -0.2109613    4.5732419    3.0393272 
H     0.4696931    5.4204140    2.8882054 
C    -1.5943349    4.9551175    2.4930675 
C    -2.4859027    3.7924435    2.0298748 
H    -3.5272749    4.1394978    2.0285114 
H    -2.2426557    3.5389512    0.9903697 
H    -2.1152010    5.5346422    3.2677229 
H    -1.4750073    5.6374065    1.6417024 
H     0.2198759    3.7415629    2.4634982 
H    -0.7153508    5.0627000    5.0668470 
H    -2.7606729    1.8452316    4.8775718 
H     3.2785550   -0.4933585    3.1503647 
C     2.4600494    0.0801789    2.6926989 
H     2.4962667    1.0877123    3.1214127 
C     2.7316716    0.1845194    1.1846813 
N     1.8159535    1.1161137    0.5357199 
C     2.0040697    2.4513170    0.4325680 
S     3.3496920    3.2362791    1.0861182 
N     0.9944777    3.0555349   -0.2868161 
C     0.6026424    4.3824743   -0.4474749 
C     1.3118012    5.5077435   -0.0193216 
C     0.7718238    6.7739548   -0.2311247 
C    -0.4459819    6.9741245   -0.8687000 
C    -1.1314472    5.8397489   -1.3023786 
C    -0.6279742    4.5667156   -1.1011817 
H    -1.1844664    3.6988309   -1.4450651 
C    -2.4854111    5.9968002   -1.9294159 
F    -2.5773053    7.1158615   -2.6816484 
F    -2.8144946    4.9516145   -2.7236632 
F    -3.4627782    6.0841970   -0.9831123 
H    -0.8489106    7.9703438   -1.0258943 
C     1.5820808    7.9597670    0.2096865 
F     2.5430781    8.2738733   -0.7006188 
F     2.2222367    7.7328547    1.3812244 
F     0.8277003    9.0688079    0.3763350 
H     2.2644304    5.3840365    0.4786137 
H     0.3106606    2.4095854   -0.6700092 
H     0.9349434    0.7374689    0.2070082 
H     3.7444567    0.5642050    1.0127938 
C     2.6073069   -1.1919146    0.4820061 
N     3.7738019   -2.0067675    0.8078236 
C     4.9576028   -1.8939658    0.1674296 
S     5.1967676   -0.8722782   -1.1632710 
N     5.9393564   -2.7182769    0.6656353 
C     7.2885691   -2.6933548    0.2727185 
C     7.9408821   -3.8911777   -0.0009611 
C     9.2894749   -3.8655640   -0.3657417 
C     9.9950443   -2.6766859   -0.4711995 
C     9.3242695   -1.4906341   -0.1652518 
C     7.9908177   -1.4826821    0.2125937 
H     7.4934072   -0.5573897    0.4767185 
C    10.0758722   -0.1973158   -0.2876571 
F     9.4668270    0.8239299    0.3525351 
F    11.3324630   -0.2901878    0.2136962 
F    10.2103957    0.1797090   -1.5884833 
H    11.0392695   -2.6625582   -0.7693848 
C     9.9545939   -5.1688175   -0.6908154 
F    11.2799155   -5.0385289   -0.9056778 
F     9.7975772   -6.0798938    0.3033766 
F     9.4294037   -5.7362136   -1.8089509 
H     7.3980468   -4.8328975    0.0545957 
H     5.6471570   -3.5204457    1.2169775 
H     3.7346096   -2.5807144    1.6436372 
C     1.3170401   -1.9297340    0.8591637 
C     1.0845361   -2.0036461    2.3709419 
C     1.1248232   -0.6048625    2.9905784 
H     0.9670713   -0.6606682    4.0743743 
H     0.3007366   -0.0015721    2.5806323 
H     0.1182672   -2.4851781    2.5665585 
H     1.8510423   -2.6339150    2.8447113 
H     1.3338226   -2.9296583    0.4081296 
H     0.4711711   -1.3991237    0.4005208 
H     2.6330709   -1.0191749   -0.6000035
  41
S-P1a
C    -3.1065108    1.9284401    0.1031046
C    -1.8924658    2.5584845    0.3774118
C    -0.6689302    1.8837253    0.3415644
C    -0.6699513    0.5281359    0.0132819
C    -1.8854104   -0.1289316   -0.2357000
C    -3.0844136    0.5556517   -0.1990004
H    -4.0194813    0.0338545   -0.4027826
C    -1.6237320   -1.5907610   -0.5390113
C    -1.7546800   -1.8532554   -2.0469460
H    -1.0442049   -1.2327415   -2.6031737
H    -1.5514317   -2.9060929   -2.2777655
H    -2.7646128   -1.6084182   -2.3935772
C    -2.5709634   -2.5235174    0.2244923
O    -2.5874103   -2.2872749    1.6290988
H    -2.8275728   -1.3601540    1.7669394
H    -2.2467073   -3.5634608    0.0945175
H    -3.5836629   -2.4357744   -0.2021135
C    -0.1591365   -1.7492370   -0.0636177
N     0.3815209   -0.3805100   -0.0664871
C     1.7475229   -0.1195109   -0.0145120
C     2.6355995   -1.0897390    0.4767091
C     4.0056594   -0.8528844    0.4836257
C     4.5462464    0.3472100    0.0182807
C     3.6548102    1.3015850   -0.4817373
C     2.2851914    1.0805782   -0.5097047
H     1.6348477    1.8219223   -0.9606909
H     4.0419630    2.2365909   -0.8820446
C     6.0275020    0.6124189    0.0644174
H     6.5998084   -0.3171915   -0.0124263
H     6.3134115    1.0981395    1.0063256
H     6.3362297    1.2740535   -0.7511534
H     4.6683115   -1.6252358    0.8688653
H     2.2577402   -2.0329587    0.8585746
H     0.4273928   -2.3910301   -0.7318025
H    -0.1368795   -2.1739076    0.9523650
H     0.2432559    2.4100996    0.5982799
H    -1.8925145    3.6144211    0.6391228
C    -4.4071213    2.6873600    0.1171880
H    -5.1787743    2.1457711    0.6756991
H    -4.7890905    2.8371886   -0.9007469
H    -4.2848405    3.6734365    0.5742364
  69
S-P1a-M-2
C     5.5089356   -0.6780300   -0.7509149
C     4.9685694    0.3948408   -1.4585409
C     3.8237054    1.0765149   -1.0337311
C     3.2020602    0.6565370    0.1398739
C     3.7505522   -0.4035548    0.8806201
C     4.8771441   -1.0680074    0.4431107
H     5.2879584   -1.8925589    1.0243743
C     2.8970636   -0.6558044    2.1095905
C     3.6939968   -0.9004839    3.3915196
H     4.3812753   -0.0689992    3.5732536
H     3.0237061   -0.9926409    4.2542285
H     4.2822038   -1.8213583    3.3208079
C     1.9875471   -1.8766385    1.8801862
H     1.2133774   -1.9440974    2.6516062
H     2.5872991   -2.7915215    1.8749135
O     1.3743007   -1.8375705    0.5683980
C     0.1740226   -1.2346319    0.4475649
O    -0.5257314   -0.9069058    1.3825128
C    -0.1570132   -1.0039571   -0.9876299
C     0.8587681   -1.0052264   -1.9507607
C     0.5877849   -0.6813752   -3.2732539
C    -0.7084344   -0.3548656   -3.6599790
C    -1.7343457   -0.3719469   -2.7222999
C    -1.4628656   -0.6974242   -1.3982782
N    -2.5629239   -0.7161723   -0.4874652
C    -3.2504415   -1.8004164    0.0124138
N    -4.2267167   -1.4895402    0.8265604
C    -4.1962337   -0.1069647    0.8927287
C    -5.0115442    0.7734427    1.6082001
C    -4.7472186    2.1304189    1.4906193
C    -3.6923655    2.6096903    0.6898244
C    -2.8725236    1.7527299   -0.0315800
C    -3.1576422    0.3966126    0.0800010
H    -2.0443962    2.1213315   -0.6294476
H    -3.5086859    3.6793355    0.6405293
H    -5.3622463    2.8429276    2.0328378
H    -5.8168573    0.3986367    2.2327870
C    -2.9099961   -3.2066755   -0.3861243
F    -2.9009864   -3.3452735   -1.7373147
F    -1.6744004   -3.5709576    0.0446257
F    -3.7891985   -4.0807835    0.1132261
H    -2.7579985   -0.1484565   -3.0082784
H    -0.9271335   -0.1003972   -4.6929623
H     1.3939859   -0.6780869   -4.0009804
H     1.8728933   -1.2345049   -1.6438535
C     2.0905552    0.6646274    2.1816092
N     2.0687529    1.1525404    0.7935565
C     1.2618339    2.2205304    0.4010371
C     0.9714796    2.4577169   -0.9542699
C     0.1548183    3.5152385   -1.3250682
C    -0.4263428    4.3658986   -0.3776256
C    -0.1638823    4.1003429    0.9655366
C     0.6651090    3.0540357    1.3579512
H     0.8431796    2.8913463    2.4156859
H    -0.6147335    4.7250730    1.7335758
C    -1.3097694    5.5085361   -0.8018798
H    -0.7298140    6.2949640   -1.3007990
H    -2.0778381    5.1754685   -1.5100433
H    -1.8124851    5.9604149    0.0583107
H    -0.0558951    3.6675306   -2.3822458
H     1.3479645    1.7851640   -1.7158602
H     2.6198423    1.3812643    2.8320817
H     1.0741443    0.5222807    2.5594433
H     3.4639592    1.9256091   -1.6025558
H     5.4585852    0.7268346   -2.3713029
C     6.7458246   -1.3915934   -1.2296089
H     6.5575271   -2.4620210   -1.3752169
H     7.5620678   -1.3025429   -0.5024903
H     7.0965225   -0.9789040   -2.1796597
  69
S-P1a-P-2
C     3.7214670   -4.3164471    0.3021481
C     4.7202611   -3.4175061   -0.0709081
C     4.5001340   -2.0393791   -0.1522701
C     3.2300645   -1.5541451    0.1530474
C     2.2061399   -2.4479070    0.5070547
C     2.4441070   -3.8049566    0.5905971
H     1.6451902   -4.4890788    0.8730498
C     0.9325947   -1.6672514    0.7813303
C     0.7240006   -1.5033625    2.2958688
H     1.5957812   -1.0125093    2.7403069
H     0.5979413   -2.4806553    2.7742020
H    -0.1609341   -0.8909316    2.4999699
C    -0.2564020   -2.3458722    0.1267454
H    -0.4608114   -3.3214239    0.5802021
H    -0.0972800   -2.4834780   -0.9486473
O    -1.4267042   -1.4946238    0.3191095
C    -2.5831794   -2.0195273   -0.1121330
O    -2.6761743   -3.1202194   -0.6161767
C    -3.7729812   -1.1505384    0.1421562
C    -5.0043085   -1.8123749    0.2208954
C    -6.1752122   -1.1229728    0.4976080
C    -6.1401851    0.2552892    0.6917988
C    -4.9342579    0.9353409    0.5856365
C    -3.7587003    0.2417548    0.3086522
N    -2.5698313    1.0255723    0.1751308
C    -1.9303817    1.4274059   -0.9782892
N    -0.9405709    2.2608817   -0.7814963
C    -0.9035134    2.4405883    0.5904016
C    -0.0339639    3.2109975    1.3664834
C    -0.2121342    3.1865619    2.7411458
C    -1.2284711    2.4172451    3.3400033
C    -2.1026246    1.6447135    2.5870556
C    -1.9166839    1.6760216    1.2082731
H    -2.8826096    1.0476269    3.0500762
H    -1.3289221    2.4258220    4.4213005
H     0.4488909    3.7703540    3.3747944
H     0.7560419    3.7927279    0.9015139
C    -2.3566959    0.9480093   -2.3357167
F    -3.6774301    1.1679153   -2.5443910
F    -1.6743245    1.5639360   -3.3037217
F    -2.1599750   -0.3891572   -2.4771971
H    -4.8919008    2.0151299    0.6961066
H    -7.0517192    0.8052954    0.9062729
H    -7.1160123   -1.6613729    0.5596158
H    -5.0165844   -2.8866321    0.0689621
C     1.2625132   -0.3082614    0.1194799
N     2.7297080   -0.2538635    0.1227222
C     3.4240144    0.9271448   -0.1355343
C     2.7899092    1.9918484   -0.7919222
C     3.4692522    3.1856250   -1.0128608
C     4.7905578    3.3666055   -0.6027166
C     5.4066207    2.3047723    0.0689721
C     4.7442558    1.1099347    0.3095570
H     5.2360107    0.3313638    0.8827417
H     6.4257968    2.4214956    0.4326546
C     5.5348238    4.6460242   -0.8786052
H     6.2286386    4.5255737   -1.7203364
H     4.8467398    5.4581720   -1.1308834
H     6.1281386    4.9558572   -0.0114738
H     2.9520649    3.9925747   -1.5280028
H     1.7632603    1.8961236   -1.1326864
H     0.8500277    0.5377312    0.6765782
H     0.8701328   -0.2723655   -0.9111273
H     5.2988851   -1.3840188   -0.4800761
H     5.7083496   -3.7984876   -0.3198050
C     3.9893570   -5.7955087    0.3953080
H     3.9475983   -6.1429619    1.4352514
H     3.2456199   -6.3706473   -0.1680268
H     4.9788337   -6.0430267    0.0006453
  35
S-P1b
C    -2.7095838    2.4665886    0.1536027
C    -1.4367480    2.9533919    0.4390622
C    -0.3089409    2.1322629    0.3914495
C    -0.4824195    0.7909148    0.0417929
C    -1.7672343    0.2887698   -0.2221831
C    -2.8747608    1.1155933   -0.1757678
H    -3.8665846    0.7211115   -0.3893359
C    -1.6848139   -1.1892441   -0.5473044
C    -1.8529947   -1.4167096   -2.0571959
H    -1.7742593   -2.4834391   -2.2992369
H    -2.8298911   -1.0537660   -2.3943348
H    -1.0788751   -0.8768250   -2.6120820
C    -2.7360801   -2.0088518    0.2097122
O    -2.7101626   -1.7993343    1.6189877
H    -2.8410252   -0.8539835    1.7764700
H    -2.5480398   -3.0787132    0.0583186
H    -3.7328051   -1.7846153   -0.2033759
C    -0.2489377   -1.5321436   -0.0801895
N     0.4511670   -0.2358328   -0.0451577
C     1.8389728   -0.1434812    0.0000613
C     2.5977891   -1.2190891    0.4922952
C     3.9865933   -1.1539007    0.5004789
C     4.6514853   -0.0249488    0.0293274
C     3.9014890    1.0387154   -0.4701083
C     2.5145681    0.9855028   -0.4952175
H     1.9555496    1.8013896   -0.9391758
H     4.4021800    1.9180779   -0.8664299
H     5.7361978    0.0220836    0.0400899
H     4.5524397   -1.9965862    0.8890995
H     2.1020977   -2.1036927    0.8793209
H     0.2596408   -2.2173494   -0.7685773
H    -0.2768665   -1.9848416    0.9227326
H     0.6633390    2.5326126    0.6535674
H    -1.3111050    3.9962896    0.7168484
H    -3.5704010    3.1265737    0.1976976
  63
S-P1b-M-2
C     5.5629523    1.1874319    0.9234068
C     5.1619575    0.0565945    1.6291730
C     4.1127354   -0.7517110    1.1850699
C     3.4601037   -0.3953745    0.0036897
C     3.8813478    0.7283505   -0.7266307
C     4.9158626    1.5223179   -0.2721691
H     5.2331937    2.3944162   -0.8397443
C     3.0185922    0.8810351   -1.9648421
C     3.7967171    1.2306347   -3.2340549
H     4.2591232    2.2199138   -3.1534646
H     4.5890538    0.4960842   -3.4050599
H     3.1336350    1.2373877   -4.1070963
C     1.9631076    1.9786575   -1.7419286
H     1.2027352    1.9621845   -2.5293474
H     2.4462395    2.9596530   -1.7117895
O     1.3302289    1.8461172   -0.4443923
C     0.2002141    1.1138918   -0.3638576
O    -0.4244409    0.7103105   -1.3219575
C    -0.1584247    0.8509944    1.0588834
C     0.8132639    0.9574599    2.0606356
C     0.5257422    0.6051505    3.3725078
C    -0.7430963    0.1428422    3.7088466
C    -1.7282200    0.0548153    2.7320410
C    -1.4407883    0.4109535    1.4193588
N    -2.5010318    0.3237194    0.4666296
C    -3.2588830    1.3394895   -0.0737810
N    -4.1673766    0.9378558   -0.9255892
C    -4.0111240   -0.4367518   -0.9770789
C    -4.7138424   -1.3899946   -1.7181500
C    -4.3348108   -2.7172604   -1.5779264
C    -3.2759852   -3.0967505   -0.7300887
C    -2.5670844   -2.1660970    0.0176143
C    -2.9679577   -0.8414074   -0.1163300
H    -1.7369407   -2.4576643    0.6540876
H    -3.0008207   -4.1456140   -0.6630241
H    -4.8615835   -3.4841462   -2.1386788
H    -5.5224422   -1.0917833   -2.3786743
C    -3.0615389    2.7739436    0.3226760
F    -3.9971771    3.5613988   -0.2175812
F    -3.1145256    2.9226493    1.6711591
F    -1.8495037    3.2459027   -0.0678866
H    -2.7334285   -0.2746718    2.9786086
H    -0.9739393   -0.1352652    4.7330945
H     1.2978823    0.6870454    4.1319235
H     1.8088959    1.2934904    1.7933440
C     2.3823548   -0.5282261   -2.0547654
N     2.4118887   -1.0287588   -0.6695916
C     1.7108578   -2.1690078   -0.2813563
C     1.2187281   -3.0601979   -1.2497367
C     0.5028814   -4.1890088   -0.8679785
C     0.2620590   -4.4633706    0.4751184
C     0.7255542   -3.5674443    1.4374976
C     1.4311729   -2.4290160    1.0721141
H     1.7291883   -1.7190538    1.8341233
H     0.5208150   -3.7444343    2.4904486
H    -0.2908559   -5.3511668    0.7677369
H     0.1352864   -4.8636105   -1.6366255
H     1.3993176   -2.8777096   -2.3036793
H     2.9997428   -1.1688365   -2.7060268
H     1.3585832   -0.5080063   -2.4379513
H     3.8490578   -1.6453446    1.7380393
H     5.6814400   -0.2188771    2.5432815
H     6.3835459    1.7973213    1.2890369
  63
S-P1b-P-2
C     4.5600509    3.7945926    0.4970251
C     5.4139945    2.6989675    0.5925926
C     4.9549190    1.3913822    0.4198407
C     3.5981120    1.1995504    0.1507501
C     2.7400008    2.3049094    0.0238943
C     3.2063378    3.5926034    0.2030650
H     2.5331095    4.4413870    0.1068603
C     1.3356669    1.8222277   -0.2907203
C     0.6231034    2.6397076   -1.3656023
H     0.4091685    3.6527099   -1.0077247
H    -0.3262235    2.1733436   -1.6455158
H     1.2500632    2.7142066   -2.2592242
C     0.5680971    1.8311187    1.0314975
H     0.4909093    2.8475056    1.4337172
H     1.0579457    1.1932784    1.7758534
O    -0.7799057    1.3245542    0.7895179
C    -1.5496790    1.2130438    1.8832892
O    -1.1738041    1.4983496    3.0017775
C    -2.9476356    0.7603634    1.5992153
C    -3.9008982    1.0895423    2.5706531
C    -5.2385421    0.7613420    2.4078676
C    -5.6533707    0.0797091    1.2671581
C    -4.7202853   -0.2795987    0.3035614
C    -3.3785000    0.0545666    0.4660458
N    -2.4836790   -0.3707534   -0.5660554
C    -1.6578636   -1.4735795   -0.5944204
N    -1.0152941   -1.6344876   -1.7233976
C    -1.4275576   -0.5749125   -2.5125190
C    -1.0591803   -0.2358908   -3.8165188
C    -1.6394867    0.8945474   -4.3720863
C    -2.5659042    1.6768019   -3.6556601
C    -2.9432281    1.3590574   -2.3576780
C    -2.3538119    0.2244520   -1.8083914
H    -3.6519003    1.9661230   -1.8022216
H    -2.9947297    2.5543424   -4.1305593
H    -1.3771053    1.1862795   -5.3847718
H    -0.3465464   -0.8430692   -4.3667975
C    -1.5075969   -2.3823544    0.5917994
F    -0.9038733   -1.7422930    1.6269578
F    -2.7120337   -2.8063757    1.0455754
F    -0.7730394   -3.4572490    0.2895919
H    -5.0166638   -0.8379584   -0.5797559
H    -6.6976916   -0.1857232    1.1320208
H    -5.9576162    1.0371440    3.1732467
H    -3.5655780    1.6200438    3.4557013
C     1.6107392    0.3689107   -0.7364973
N     2.8887765    0.0261278   -0.0971076
C     3.3207167   -1.2920975    0.0244663
C     2.7436926   -2.2932326   -0.7756876
C     3.1455225   -3.6169831   -0.6403501
C     4.1246416   -3.9770295    0.2815502
C     4.6809971   -2.9890996    1.0926672
C     4.2837090   -1.6634635    0.9790960
H     4.6874246   -0.9239303    1.6611870
H     5.4224619   -3.2542520    1.8419443
H     4.4387740   -5.0119295    0.3784813
H     2.6846835   -4.3729434   -1.2706770
H     1.9764435   -2.0432907   -1.5013709
H     1.6924653    0.3170957   -1.8345327
H     0.8267960   -0.3233636   -0.4189167
H     5.6525330    0.5634546    0.4626795
H     6.4698710    2.8574722    0.7957285
H     4.9441268    4.8005397    0.6357681
  35
S-P1c
C     3.4692985    0.9072854    0.1578238
C     2.3707054    1.7538830    0.1822186
C     1.0774806    1.2273274    0.2310198
C     0.9217959   -0.1583689    0.2445985
C     2.0470401   -1.0001695    0.2408060
C     3.3275078   -0.4823794    0.1957353
H     4.1978594   -1.1312832    0.2058171
C     1.5995696   -2.4453531    0.2536077
C     2.4251694   -3.3518708    1.1604206
H     1.9714922   -4.3480097    1.2188122
H     3.4386612   -3.4688436    0.7661302
H     2.4897089   -2.9368040    2.1711811
C     1.5869904   -2.9810155   -1.1990379
O     2.8704028   -2.9705930   -1.8117643
H     3.0995747   -2.0548650   -2.0124319
H     0.8605252   -2.4030751   -1.7922285
H     1.2626211   -4.0288440   -1.1848904
C     0.1348239   -2.3006086    0.7247579
N    -0.2346065   -0.9284905    0.3388265
C    -1.5557279   -0.5101540    0.2399772
C    -1.9221882    0.5713039   -0.5795289
C    -3.2502529    0.9575704   -0.6919542
C    -4.2296502    0.2560066    0.0016271
C    -3.8984121   -0.8314053    0.7982727
C    -2.5668261   -1.2094513    0.9198054
H    -2.3189696   -2.0509712    1.5583720
H    -4.6671540   -1.3797324    1.3328910
Br   -6.0656339    0.7884765   -0.1573114
H    -3.5180705    1.7888509   -1.3360216
H    -1.1741961    1.0892173   -1.1693026
H     0.0688198   -2.4326895    1.8167333
H    -0.5335090   -3.0253249    0.2432133
H     0.2331645    1.9037920    0.2939798
H     2.5100005    2.8299587    0.1798506
Br    5.2351483    1.6590247    0.0948637
  63
S-P1c-M-2
C    -5.0684035   -0.8538255   -0.0551401
C    -4.2899970   -1.7858933   -0.7268233
C    -2.9566373   -1.9823772   -0.3619441
C    -2.4295524   -1.2198792    0.6805916
C    -3.2437160   -0.3065443    1.3695721
C    -4.5604049   -0.1047784    1.0078115
H    -5.1880599    0.6085263    1.5336564
C    -2.4346632    0.3800731    2.4530222
C    -3.1635535    0.5254228    3.7894646
H    -4.0202931    1.2013187    3.7020223
H    -3.5283929   -0.4481969    4.1290165
H    -2.4902460    0.9302053    4.5537792
C    -2.0204958    1.7862707    1.9821144
H    -1.2647938    2.2182315    2.6462310
H    -2.8992257    2.4368914    1.9451209
O    -1.5272773    1.7693490    0.6193179
C    -0.2023535    1.6017036    0.4282274
O     0.6231770    1.6136972    1.3166864
C     0.1004400    1.3668482   -1.0120259
C    -0.9041194    0.9234382   -1.8803218
C    -0.6116892    0.5858078   -3.1949206
C     0.6931126    0.6891629   -3.6678266
C     1.6983199    1.1546421   -2.8283980
C     1.4044974    1.4975163   -1.5136676
N     2.4703348    2.0016251   -0.7099552
C     2.7036542    3.2987303   -0.3054642
N     3.7653170    3.4440632    0.4447269
C     4.2821796    2.1657529    0.5683260
C     5.4146881    1.7213090    1.2548143
C     5.7011988    0.3647572    1.2076673
C     4.8834589   -0.5383848    0.5014416
C     3.7554616   -0.1166624   -0.1894814
C     3.4843101    1.2464214   -0.1463238
H     3.1184548   -0.8143760   -0.7241596
H     5.1396966   -1.5940156    0.4969097
H     6.5757789   -0.0146976    1.7281548
H     6.0392080    2.4201664    1.8030573
C     1.8235554    4.4371753   -0.7354151
F     1.6257134    4.4233825   -2.0780150
F     0.5922518    4.3743032   -0.1657561
F     2.3616283    5.6166454   -0.4074917
H     2.7162981    1.2751361   -3.1874318
H     0.9289109    0.4256661   -4.6947516
H    -1.4049807    0.2377556   -3.8495919
H    -1.9164268    0.8224816   -1.5054842
C    -1.2244374   -0.5805010    2.5667687
N    -1.1546640   -1.2325530    1.2472963
C    -0.0434826   -1.9606560    0.8352734
C     0.1868274   -2.2362618   -0.5238050
C     1.3025177   -2.9572389   -0.9240243
C     2.2145042   -3.3927881    0.0299526
C     2.0337718   -3.1001058    1.3740614
C     0.9080350   -2.3907198    1.7744896
H     0.7752944   -2.1799300    2.8301035
H     2.7570030   -3.4264250    2.1141086
Br    3.7586223   -4.3864843   -0.5270188
H     1.4661669   -3.1577464   -1.9780133
H    -0.4831982   -1.8500363   -1.2823965
H    -1.4210626   -1.3290448    3.3518097
H    -0.2903309   -0.0589606    2.7910693
H    -2.3769496   -2.7415166   -0.8728236
H    -4.7163705   -2.3766238   -1.5309735
Br   -6.8974571   -0.6029448   -0.5816822
  63
S-P1c-P-2
C    -3.9842533    3.2189688    0.1587841
C    -4.6802712    2.0218007    0.0651726
C    -4.0009200    0.8040157    0.1340855
C    -2.6142215    0.8204500    0.2917986
C    -1.9337856    2.0425856    0.4169303
C    -2.6011099    3.2491118    0.3435077
H    -2.0724107    4.1930750    0.4350896
C    -0.4498831    1.7841869    0.6027545
C     0.2049167    2.6521069    1.6748375
H    -0.3570078    2.5835437    2.6111184
H     1.2324284    2.3256996    1.8622101
H     0.2352336    3.7020510    1.3644103
C     0.2021353    1.9835168   -0.7666671
H     0.0822544    3.0164881   -1.1120583
H    -0.2328795    1.3093704   -1.5133743
O     1.6259888    1.6946904   -0.6412544
C     2.3265150    1.7847439   -1.7848371
O     1.8321473    2.0799636   -2.8526569
C     3.7950833    1.5588378   -1.6124716
C     4.6160540    2.1312102   -2.5919890
C     5.9976258    2.0338726   -2.5203173
C     6.5921346    1.3459178   -1.4662041
C     5.7954042    0.7447190   -0.5002730
C     4.4088987    0.8466621   -0.5712735
N     3.6634454    0.1779689    0.4517187
C     3.0150030   -1.0370929    0.3964203
N     2.4803548   -1.4126116    1.5310380
C     2.7812015   -0.3894866    2.4135290
C     2.4505304   -0.2492341    3.7633539
C     2.8864571    0.8956271    4.4133726
C     3.6357172    1.8832426    3.7451277
C     3.9733019    1.7639580    2.4033654
C     3.5279816    0.6136647    1.7590891
H     4.5459241    2.5287466    1.8872526
H     3.9562866    2.7636614    4.2942707
H     2.6483665    1.0370559    5.4634985
H     1.8765742   -1.0154869    4.2761632
C     2.9114430   -1.8287761   -0.8766527
F     2.1135955   -1.2005622   -1.7797138
F     4.1204325   -1.9821643   -1.4649244
F     2.3973880   -3.0411497   -0.6522030
H     6.2377607    0.1749135    0.3117979
H     7.6729364    1.2622930   -1.4020690
H     6.6108886    2.4953040   -3.2883726
H     4.1413852    2.6655728   -3.4083558
C    -0.4532568    0.2855533    0.9798949
N    -1.7114843   -0.2315355    0.4216738
C    -1.9386326   -1.5941678    0.2572785
C    -1.1423791   -2.5227573    0.9481740
C    -1.3336867   -3.8880796    0.7768513
C    -2.3260151   -4.3368880   -0.0831333
C    -3.1091477   -3.4398477   -0.7995086
C    -2.9098103   -2.0758450   -0.6370490
H    -3.4845229   -1.3880834   -1.2465431
H    -3.8584075   -3.7961548   -1.4989175
Br   -2.6083718   -6.2224427   -0.3014872
H    -0.7113525   -4.5914096    1.3202226
H    -0.3596965   -2.1900002    1.6216943
H    -0.4321489    0.1689218    2.0753059
H     0.4000567   -0.2528479    0.5600150
H    -4.5675901   -0.1185490    0.0988280
H    -5.7591864    2.0248312   -0.0503518
Br   -4.9457740    4.8773604    0.0527317
  38
S-P2a
C     2.2548703   -2.8076985    0.1748513
C     2.6185640   -1.5373868   -0.2628263
C     1.7184745   -0.4721384   -0.2409733
C     0.4194479   -0.6921536    0.2681752
C     0.0683970   -1.9650886    0.7433748
C     0.9736158   -3.0140449    0.6817961
H     0.6823330   -3.9925825    1.0539835
H    -0.9187302   -2.1220103    1.1673608
N    -0.4884967    0.3735603    0.3324664
C    -1.8657755    0.2032841    0.1268831
C    -2.7873286    1.0911379    0.7044251
C    -4.1492360    0.9582427    0.4499177
C    -4.6263137   -0.0542497   -0.3756542
C    -3.7130254   -0.9331229   -0.9587782
C    -2.3521929   -0.8073325   -0.7214403
H    -1.6557878   -1.4851830   -1.2048791
H    -4.0622682   -1.7181900   -1.6244161
H    -5.6899427   -0.1547833   -0.5691372
H    -4.8421468    1.6554671    0.9135818
H    -2.4481102    1.8821123    1.3644661
C     0.0034458    1.7417829    0.5468630
H    -0.4764802    2.4019857   -0.1886887
C     1.5208399    1.8536732    0.4273792
O     2.1666938    1.5961357    1.6797305
H     2.1314385    0.6421610    1.8445647
C     2.0676460    0.9367720   -0.6896476
C     1.3702537    1.2608016   -2.0264353
H     1.8181302    0.6628811   -2.8265926
H     1.5009926    2.3207264   -2.2774879
H     0.2995577    1.0388955   -2.0019219
C     3.5727226    1.1687269   -0.8513480
H     4.1226723    0.9193828    0.0599686
H     3.7544605    2.2248956   -1.0796456
H     3.9757119    0.5770687   -1.6794833
H     1.7597089    2.8997497    0.1973200
H    -0.2686526    2.1051364    1.5481265
H     3.6242050   -1.3760102   -0.6380617
H     2.9708165   -3.6232196    0.1356630
  66
S-P2a-M-2
C    -3.5081058   -3.1811490    1.9981375
C    -3.1463379   -3.2921386    0.6579527
C    -2.9295592   -2.1653854   -0.1313456
C    -3.0624169   -0.8901710    0.4532283
C    -3.3890208   -0.7811921    1.8113616
C    -3.6228501   -1.9176682    2.5727579
H    -3.8772208   -1.8136483    3.6241416
H    -3.4576687    0.2023135    2.2662589
N    -2.8246516    0.2533358   -0.3263801
C    -3.5783539    1.4284520   -0.2012338
C    -3.0614440    2.6546240   -0.6526655
C    -3.8281162    3.8133532   -0.5812821
C    -5.1178729    3.7878431   -0.0611638
C    -5.6396801    2.5706534    0.3769317
C    -4.8912219    1.4046244    0.3041209
H    -5.3293572    0.4656513    0.6258753
H    -6.6532051    2.5217258    0.7666454
H    -5.7103065    4.6960683   -0.0049790
H    -3.4001283    4.7482498   -0.9339497
H    -2.0518364    2.7166397   -1.0424240
C    -1.8138356    0.2110978   -1.3880711
H    -2.2375284    0.6580824   -2.2976862
C    -1.3640562   -1.2014263   -1.7224016
C    -2.5000549   -2.2279054   -1.5868524
C    -2.0007601   -3.6094923   -2.0200398
H    -1.1996575   -3.9742394   -1.3713811
H    -1.6193980   -3.5564520   -3.0459380
H    -2.8154283   -4.3399319   -2.0077333
C    -3.6654625   -1.8140113   -2.5104547
H    -4.4433951   -2.5824675   -2.4688414
H    -3.3234199   -1.7279829   -3.5489521
H    -4.1166239   -0.8641566   -2.2106951
H    -0.9348625   -1.2077966   -2.7306103
O    -0.3253626   -1.6392968   -0.7877291
C     0.9131043   -1.1556309   -0.9683846
O     1.2377897   -0.3836202   -1.8461794
C     1.8473542   -1.7091120    0.0567034
C     1.8481198   -3.0744444    0.3443138
C     2.7729715   -3.6053497    1.2358740
C     3.6820693   -2.7687320    1.8763752
C     3.6680494   -1.4000068    1.6272740
C     2.7670067   -0.8779668    0.7070288
N     2.7171907    0.5302691    0.4896671
C     3.6181201    1.3478764   -0.1617560
N     3.2377805    2.5953755   -0.2568006
C     1.9959131    2.6306687    0.3525844
C     1.1234344    3.7051136    0.5411208
C    -0.0768938    3.4496641    1.1868842
C    -0.4106475    2.1598031    1.6409704
C     0.4438702    1.0791040    1.4695451
C     1.6464882    1.3459931    0.8203370
H     0.1815902    0.0853142    1.8215731
H    -1.3660413    2.0052315    2.1331610
H    -0.7831371    4.2593660    1.3452588
H     1.3859847    4.6982536    0.1891837
C     4.9298259    0.8394846   -0.6874187
F     5.8095435    0.6031572    0.3239866
F     5.4951468    1.7236525   -1.5149509
F     4.7816462   -0.3287573   -1.3527111
H     4.3434078   -0.7310589    2.1510906
H     4.3936757   -3.1762879    2.5880846
H     2.7764896   -4.6723010    1.4373569
H     1.1314355   -3.7203469   -0.1526315
H    -0.9314213    0.8064933   -1.1163300
H    -3.0370608   -4.2800898    0.2216389
H    -3.6826583   -4.0744112    2.5906733
  66
S-P2a-P-2
C     4.5920769    3.8796005   -0.0421651
C     3.2541665    3.6867679    0.2897540
C     2.6571485    2.4302479    0.2023345
C     3.4278963    1.3445497   -0.2603142
C     4.7659650    1.5476823   -0.6255141
C     5.3447299    2.8022428   -0.5037467
H     6.3829346    2.9420204   -0.7923754
H     5.3452489    0.7150764   -1.0126833
N     2.8355671    0.0777370   -0.3828884
C     3.5265339   -1.1107320   -0.1019838
C     4.5786717   -1.1363681    0.8297486
C     5.2231385   -2.3277897    1.1292235
C     4.8343063   -3.5244884    0.5266220
C     3.7809776   -3.5063486   -0.3814265
C     3.1309975   -2.3176399   -0.6983346
H     2.3164859   -2.3364360   -1.4138997
H     3.4587201   -4.4274073   -0.8606283
H     5.3396376   -4.4543656    0.7693820
H     6.0283591   -2.3228287    1.8591706
H     4.8793593   -0.2207179    1.3287320
C     1.4174837   -0.0300353   -0.7270798
H     1.2803039   -0.4353531   -1.7412592
C     0.7182917    1.3214172   -0.6510452
C     1.1968335    2.1699022    0.5399227
C     1.0783868    1.4036036    1.8708578
H     1.7002751    0.5039910    1.8897398
H     1.3986995    2.0513966    2.6926584
H     0.0386204    1.1119832    2.0511324
C     0.3616108    3.4501355    0.6170759
H     0.6915438    4.0810964    1.4476180
H     0.4237524    4.0296377   -0.3106189
H    -0.6875925    3.1974337    0.8010815
H     0.8625137    1.8959140   -1.5700814
O    -0.7036369    1.0199625   -0.5231358
C    -1.5414885    1.5318315   -1.4422979
O    -1.2019318    2.2055524   -2.3928388
C    -2.9771173    1.2284654   -1.1553974
C    -3.9083744    2.1645124   -1.6149741
C    -5.2653335    1.9996946   -1.3741204
C    -5.7180958    0.8749582   -0.6912707
C    -4.8102908   -0.0838356   -0.2554874
C    -3.4482607    0.0975692   -0.4719192
N    -2.5571455   -0.9311400   -0.0418351
C    -2.1227045   -1.2188538    1.2339595
N    -1.2637366   -2.2032206    1.2995259
C    -1.0928239   -2.6048537   -0.0137987
C    -0.2799500   -3.6100134   -0.5414444
C    -0.2839615   -3.7791890   -1.9179229
C    -1.0758016   -2.9739632   -2.7587595
C    -1.8963501   -1.9735967   -2.2539807
C    -1.8864308   -1.8126997   -0.8719350
H    -2.5089790   -1.3556454   -2.9039977
H    -1.0463666   -3.1408731   -3.8314310
H     0.3385319   -4.5501571   -2.3629028
H     0.3344693   -4.2227253    0.1111531
C    -2.6268254   -0.4764909    2.4379806
F    -3.8967465   -0.8427813    2.7512814
F    -1.8597196   -0.7114442    3.5070211
F    -2.6507946    0.8614202    2.2229238
H    -5.1498223   -0.9833288    0.2488045
H    -6.7790419    0.7326310   -0.5088800
H    -5.9693120    2.7482752   -1.7245683
H    -3.5418139    3.0334694   -2.1518954
H     0.9310074   -0.7218772   -0.0259411
H     2.6698309    4.5342563    0.6328409
H     5.0368780    4.8664684    0.0439875
  47
[(C5H4tBu)2TiCl2] -- 1
Ti    0.0375832   -0.4665761   -0.1092925
Cl   -1.2595843   -2.0828577    1.0403152
Cl    0.2271597    0.9679863    1.7429159
C    -0.3190172    1.0348174   -1.8456039
C    -1.2285209    1.4685814   -0.8638906
C    -2.2300323    0.4906865   -0.6975130
C    -1.9092108   -0.5688892   -1.5817241
C    -0.7542947   -0.2322455   -2.3028374
H    -0.2814708   -0.8341819   -3.0556271
H    -2.4452585   -1.4964794   -1.6687931
C    -3.5009423    0.6607862    0.1004329
C    -4.3562899   -0.6034795    0.0686172
H    -3.8275232   -1.4468163    0.5032494
H    -4.6463361   -0.8648405   -0.9486052
H    -5.2698041   -0.4412818    0.6392707
C    -3.2211897    1.0469924    1.5519594
H    -2.6876702    0.2547613    2.0679103
H    -4.1619718    1.2327612    2.0702302
H    -2.6160168    1.9476419    1.6183668
C    -4.2886272    1.7981635   -0.5713316
H    -3.7441705    2.7397859   -0.5255873
H    -5.2452172    1.9370039   -0.0673125
H    -4.4870588    1.5726262   -1.6186645
H    -1.1540154    2.3901647   -0.3161970
H     0.5375587    1.5794407   -2.1956107
C     1.5358815   -2.3254482    0.0956782
C     2.1712945   -1.2787260    0.7771782
C     2.5111387   -0.2640480   -0.1557230
C     2.0252304   -0.6891092   -1.4078027
C     1.4137658   -1.9567671   -1.2568956
H     0.9493060   -2.5356972   -2.0356593
H     2.1183307   -0.1479489   -2.3310467
C     3.4100363    0.9299141    0.0768805
C     2.8087583    2.2213287   -0.4795096
H     3.4974304    3.0493423   -0.3118851
H     1.8682137    2.4566961    0.0111947
H     2.6341043    2.1523524   -1.5513709
C     3.7285078    1.1109601    1.5587940
H     4.3934486    1.9636185    1.6898083
H     4.2321819    0.2351368    1.9656906
H     2.8273884    1.2878520    2.1379699
C     4.7235222    0.6416331   -0.6695535
H     5.1796195   -0.2825899   -0.3171755
H     5.4311028    1.4537909   -0.5022635
H     4.5607728    0.5520370   -1.7421732
H     2.3419688   -1.2419405    1.8374029
H     1.1530487   -3.2236153    0.5411593
  47
[(C5H4tBu)2TiCl2] -- 2
Ti   -0.0000063   -0.2802674   -0.0007728
Cl    1.2420991   -1.9340943   -1.1512136
Cl   -1.2386475   -1.9387253    1.1447053
C    -0.3541792    1.2636455   -1.7056842
C    -1.3088149    1.5798300   -0.7094870
C    -2.2580528    0.5405330   -0.6413610
C    -1.8542128   -0.4414275   -1.5820553
C    -0.7130402    0.0204700   -2.2572636
H    -0.1752168   -0.5117276   -3.0190879
H    -2.3220581   -1.3970377   -1.7356430
C    -3.5596736    0.5998783    0.1245616
C    -4.3954532    1.7141602   -0.5290967
H    -4.5548853    1.5154260   -1.5882737
H    -3.9092902    2.6836299   -0.4357800
H    -5.3707560    1.7773701   -0.0464293
C    -4.3372922   -0.7090466    0.0179060
H    -5.2764718   -0.6234351    0.5631357
H    -3.7744345   -1.5388136    0.4345091
H    -4.5790716   -0.9434290   -1.0180742
C    -3.3432458    0.9536903    1.5961292
H    -2.7584416    0.1877791    2.0975103
H    -4.3054694    1.0345364    2.1010451
H    -2.8321617    1.9077587    1.7079440
H    -1.3188836    2.4780203   -0.1201285
H     0.4816699    1.8730418   -1.9958146
C     0.3555345    1.2494027    1.7180578
C     1.3090148    1.5744079    0.7236850
C     2.2584008    0.5360376    0.6450481
C     1.8560057   -0.4539380    1.5780069
C     0.7151392    0.0013946    2.2582071
H     0.1785089   -0.5371063    3.0164716
H     2.3250337   -1.4102622    1.7234048
C     3.5587490    0.6018538   -0.1226100
C     4.3367650   -0.7077180   -0.0274223
H     5.2749463   -0.6176509   -0.5736532
H     3.7732745   -1.5343472   -0.4494827
H     4.5804817   -0.9500562    1.0062677
C     3.3394306    0.9664086   -1.5911221
H     2.7539182    0.2040069   -2.0970122
H     4.3006343    1.0512538   -2.0972939
H     2.8279110    1.9211170   -1.6950122
C     4.3956711    1.7113759    0.5376033
H     3.9090397    2.6814055    0.4528321
H     5.3698569    1.7785822    0.0532128
H     4.5575739    1.5046300    1.5948576
H     1.3183672    2.4777683    0.1421951
H    -0.4803048    1.8559834    2.0141607
  47
[(C5H4tBu)2TiCl2] -- 3
Ti   -0.0582825   -0.6190852    0.0984653
Cl    0.0372060    0.8953105   -1.6975382
Cl    1.0855607   -2.3524626   -1.0555306
C    -1.7612507   -2.2493700   -0.3348108
C    -2.2296072   -1.0666011   -0.9208224
C    -2.4770478   -0.1151130    0.1030208
C    -2.1182820   -0.7305570    1.3196701
C    -1.6572403   -2.0390646    1.0539275
H    -1.3097490   -2.7508662    1.7824421
H    -2.2170938   -0.2911047    2.2941359
C    -3.1829499    1.2161068   -0.0295155
C    -4.5234368    1.0881677    0.7123870
H    -4.3751373    0.9162208    1.7768811
H    -5.1151123    0.2647901    0.3145393
H    -5.0994808    2.0061641    0.5969509
C    -2.3798331    2.3529087    0.6046452
H    -1.4350179    2.4920510    0.0875146
H    -2.1753754    2.1598114    1.6555574
H    -2.9428918    3.2837178    0.5420665
C    -3.4671375    1.5492271   -1.4919137
H    -2.5477508    1.6190266   -2.0666424
H    -3.9842952    2.5054222   -1.5577486
H    -4.1050555    0.7960026   -1.9525835
H    -2.3528677   -0.9028957   -1.9761394
H    -1.4784543   -3.1410677   -0.8615240
C     0.3390348    0.4523807    2.1444895
C     1.0853678    1.2128108    1.2312865
C     2.1535594    0.4287785    0.7379003
C     2.0286650   -0.8411113    1.3406872
C     0.9173730   -0.8384955    2.2030623
H     0.5809146   -1.6630821    2.8053179
H     2.6668063   -1.6864962    1.1562482
C     3.3249012    0.9105596   -0.0848455
C     3.5965293    0.0132804   -1.2915083
H     3.7504981   -1.0212742   -0.9960321
H     4.4931307    0.3564402   -1.8080233
H     2.7627497    0.0357635   -1.9863933
C     3.1154686    2.3475059   -0.5584326
H     3.9758399    2.6693176   -1.1434399
H     3.0133517    3.0338361    0.2816087
H     2.2295896    2.4311236   -1.1818035
C     4.5502980    0.8775526    0.8435849
H     4.3838306    1.4835512    1.7335020
H     5.4226109    1.2718036    0.3224047
H     4.7790723   -0.1376011    1.1632250
H     0.8687581    2.2265016    0.9472700
H    -0.4955546    0.8077646    2.7161884
  47
[(C5H4tBu)2TiCl2] -- 4
Ti    0.0001844    0.5174821   -0.0001016
Cl    0.2820152   -1.0308083   -1.7512385
Cl   -0.2816860   -1.0305039    1.7512861
C    -1.4356092    2.3581482    0.2225405
C    -2.1296436    1.3160858    0.8556948
C    -2.5151089    0.3588385   -0.1175543
C    -2.0113286    0.8168144   -1.3496388
C    -1.3372923    2.0356237   -1.1526727
H    -0.8506669    2.6159162   -1.9156264
H    -2.1019330    0.3066264   -2.2906726
C    -3.4568397   -0.8089796    0.0593675
C    -3.8001174   -1.0374998    1.5293630
H    -2.9114800   -1.2627540    2.1112227
H    -4.4879518   -1.8774400    1.6177138
H    -4.2871595   -0.1655706    1.9649532
C    -4.7497714   -0.4448607   -0.6893089
H    -5.4922825   -1.2310843   -0.5522736
H    -4.5723991   -0.3314591   -1.7573259
H    -5.1701501    0.4877647   -0.3146093
C    -2.8869552   -2.0948542   -0.5407034
H    -3.6210991   -2.8961830   -0.4569759
H    -1.9805391   -2.3961214   -0.0241935
H    -2.6418240   -1.9710896   -1.5929146
H    -2.3170566    1.2477699    1.9124637
H    -1.0390639    3.2333347    0.6998770
C     1.4361580    2.3588350   -0.2228987
C     2.1298377    1.3164915   -0.8560204
C     2.5148597    0.3592470    0.1174066
C     2.0112337    0.8176752    1.3494370
C     1.3376717    2.0367634    1.1524009
H     0.8514749    2.6174623    1.9154415
H     2.1016812    0.3075998    2.2905421
C     3.4564413   -0.8087869   -0.0594078
C     4.7493471   -0.4449173    0.6894304
H     4.5720019   -0.3317659    1.7574780
H     5.1698103    0.4877666    0.3149617
H     5.4918369   -1.2311245    0.5521874
C     2.8864681   -2.0947067    0.5404897
H     2.6410107   -1.9710111    1.5926307
H     3.6207269   -2.8959535    0.4569408
H     1.9802640   -2.3961121    0.0236985
C     3.7999295   -1.0372915   -1.5293669
H     4.4878505   -1.8771752   -1.6175992
H     4.2869314   -0.1653227   -1.9649159
H     2.9114059   -1.2626645   -2.1113466
H     2.3171962    1.2480229   -1.9127704
H     1.0414806    3.2350697   -0.7003754
  47
[(C5H4tBu)2TiCl2] -- 5
Ti   -0.0467701    0.5894878    0.1318171
Cl    0.2849528   -0.1828305   -2.0641969
Cl    1.2577084    2.5662847   -0.1138353
C     0.6098975    0.0000311    2.2729093
C     1.8421242    0.2368328    1.6378346
C     2.0506661   -0.7427347    0.6438800
C     0.9143097   -1.5839433    0.6644334
C     0.0393915   -1.1489882    1.6721643
H    -0.8929828   -1.6095273    1.9333637
H     0.7334150   -2.4074484   -0.0014065
C     3.3244494   -0.9570961   -0.1386402
C     3.1797645   -2.1146147   -1.1241733
H     2.3939358   -1.9187785   -1.8486210
H     2.9520275   -3.0491364   -0.6124386
H     4.1148646   -2.2542891   -1.6648783
C     3.7554144    0.2998290   -0.8938782
H     4.7105582    0.1196471   -1.3875138
H     3.8744011    1.1491491   -0.2262192
H     3.0204644    0.5735582   -1.6444458
C     4.4160850   -1.3182799    0.8816658
H     4.5984893   -0.4990879    1.5751135
H     5.3507143   -1.5357917    0.3645222
H     4.1366578   -2.1973618    1.4614502
H     2.5031557    1.0548147    1.8578974
H     0.1781252    0.5897975    3.0620950
C    -1.6319307    2.0044007    1.0712508
C    -2.1437638    0.7195689    1.3231363
C    -2.4917103    0.1119959    0.0942305
C    -2.2002259    1.0634648   -0.9176142
C    -1.6929664    2.2228350   -0.3259532
H    -1.3573664    3.0998136   -0.8466319
H    -2.3235258    0.9107393   -1.9736370
C    -3.2516540   -1.1844076   -0.1138420
C    -2.4110067   -2.2516718   -0.8180830
H    -1.5837926   -2.5804800   -0.1954234
H    -1.9970383   -1.8805521   -1.7521990
H    -3.0311918   -3.1215861   -1.0378989
C    -3.7605884   -1.7394858    1.2168151
H    -2.9509764   -2.0057130    1.8917109
H    -4.3457756   -2.6401144    1.0356354
H    -4.4037244   -1.0218109    1.7247497
C    -4.4687462   -0.8682787   -0.9963327
H    -4.1686542   -0.5568615   -1.9947473
H    -5.0757512   -0.0749995   -0.5614316
H    -5.0922652   -1.7561461   -1.0987328
H    -2.2315965    0.2672442    2.2931596
H    -1.2440446    2.6862593    1.8084482
  47
[(C5H4tBu)2TiCl2] -- 6
Ti   -0.0137653    0.5938837    0.0359824
Cl   -1.0020390    2.3587204    1.2759656
Cl    1.5922579    2.0003152   -0.9904361
C    -1.1563630    1.1705483   -1.9640029
C    -2.1783835    0.9241458   -1.0413365
C    -2.1514071   -0.4414375   -0.6686548
C    -1.0865928   -1.0330011   -1.3923561
C    -0.4674499   -0.0445492   -2.1764762
H     0.3893576   -0.1843766   -2.8097177
H    -0.8074069   -2.0688561   -1.3629676
C    -3.2453376   -1.1441253    0.1021669
C    -2.8783214   -2.5892942    0.4331063
H    -1.9875276   -2.6599668    1.0490604
H    -2.7075804   -3.1713390   -0.4708331
H    -3.6962951   -3.0595658    0.9767084
C    -3.6146784   -0.3852021    1.3773551
H    -4.4511631   -0.8779309    1.8727647
H    -3.9126713    0.6380164    1.1592427
H    -2.7841973   -0.3390114    2.0757037
C    -4.4766420   -1.1680388   -0.8211139
H    -4.8109338   -0.1605069   -1.0611767
H    -5.2992037   -1.6899978   -0.3320366
H    -4.2552167   -1.6832447   -1.7549095
H    -2.8582241    1.6622422   -0.6588100
H    -0.9064867    2.1259175   -2.3879830
C     0.7271341    0.1655886    2.2800912
C     1.9128086    0.2890585    1.5455320
C     1.9890171   -0.7765711    0.6117647
C     0.8044948   -1.5266293    0.7571884
C     0.0199590   -0.9429180    1.7785261
H    -0.9259083   -1.3016186    2.1360993
H     0.5661955   -2.4243698    0.2196055
C     3.1868329   -1.1886581   -0.2133767
C     2.8282154   -1.3931995   -1.6850767
H     2.5598156   -0.4485559   -2.1487553
H     1.9979651   -2.0865417   -1.8037168
H     3.6840177   -1.8034308   -2.2206585
C     4.3172681   -0.1688368   -0.1051434
H     4.6544720   -0.0571956    0.9246231
H     4.0061757    0.8054175   -0.4721860
H     5.1694597   -0.5009250   -0.6967639
C     3.6773312   -2.5265525    0.3658034
H     3.9083589   -2.4329905    1.4262070
H     4.5820868   -2.8455814   -0.1513170
H     2.9295300   -3.3088610    0.2498003
H     2.6296003    1.0826408    1.6521891
H     0.3907543    0.8343855    3.0493315
  47
[(C5H4tBu)2TiCl2] -- 7
Ti    0.0785170   -0.8628605    0.0647818
Cl   -0.4134106   -2.8766585   -1.1135952
Cl   -0.1309906    0.4544755   -1.8497137
C     1.7939403   -1.6762168    1.4039056
C     1.8788605   -0.2649121    1.4962266
C     2.3020337    0.2488158    0.2547062
C     2.4413654   -0.8586199   -0.6187422
C     2.1643199   -2.0349040    0.0951951
H     2.1757376   -3.0296928   -0.3071673
H     2.6855229   -0.8103515   -1.6642275
C     2.7333489    1.6754684    0.0103324
C     1.6779698    2.6730207    0.4849892
H     1.4589757    2.5525785    1.5442959
H     0.7537653    2.5529607   -0.0707709
H     2.0360551    3.6915906    0.3364117
C     4.0166626    1.8875638    0.8315769
H     3.8315454    1.7641505    1.8972598
H     4.4000900    2.8950851    0.6694586
H     4.7910023    1.1796822    0.5384253
C     3.0544695    1.9268336   -1.4600762
H     3.8598850    1.2804885   -1.8064054
H     3.3800002    2.9577068   -1.5941046
H     2.1862092    1.7577180   -2.0897431
H     1.6724891    0.3188270    2.3739153
H     1.5002557   -2.3482867    2.1905639
C    -1.5547707   -1.7360758    1.5152856
C    -2.3092437   -1.0915640    0.5049830
C    -2.1080647    0.2960989    0.5987875
C    -1.1415306    0.4960658    1.6178697
C    -0.8587074   -0.7489948    2.2243680
H    -0.1979236   -0.9084785    3.0548160
H    -0.7329530    1.4424001    1.9229417
C    -2.9665085    1.3600429   -0.0409056
C    -2.2271164    2.6805981   -0.2427240
H    -2.9201634    3.4328258   -0.6177895
H    -1.4202872    2.5755044   -0.9596252
H    -1.8123764    3.0573948    0.6906624
C    -3.5691421    0.8888322   -1.3630623
H    -4.2104750    0.0204667   -1.2217783
H    -2.7945076    0.6306805   -2.0783924
H    -4.1838017    1.6804742   -1.7901062
C    -4.1146247    1.6029078    0.9573524
H    -4.6716791    0.6867342    1.1471039
H    -4.8050500    2.3438170    0.5537293
H    -3.7373037    1.9740368    1.9093350
H    -2.9232042   -1.5923742   -0.2202137
H    -1.5001667   -2.7980431    1.6786920
  41
[(C5H4iPr)2TiCl2] -- 1
Ti   -0.0003723   -0.0028579   -0.2768544
Cl    1.2830026    1.1176061   -1.9211548
Cl   -1.2848998   -1.1756160   -1.8845427
C     0.7005081   -2.2650616    0.0715709
C     1.8164791   -1.5891168   -0.4419320
C     2.2293872   -0.6119784    0.5008810
C     1.3274695   -0.6718260    1.5778899
C     0.3720857   -1.6831223    1.3104240
H    -0.4465182   -1.9639248    1.9472631
H     1.3541013   -0.0582719    2.4592012
C     3.4794495    0.2044949    0.4114333
C     4.6239619   -0.5896091    1.0491045
H     4.4486367   -0.7283824    2.1165236
H     4.7245359   -1.5745539    0.5959141
H     5.5693210   -0.0616274    0.9283367
C     3.3603307    1.5860686    1.0383398
H     4.3046605    2.1218094    0.9484746
H     3.1185889    1.5273539    2.0993264
H     2.5926307    2.1740684    0.5418811
H     3.7048425    0.3316969   -0.6483320
H     2.2679596   -1.7505056   -1.4053960
H     0.1488355   -3.0397922   -0.4270255
C    -1.8185171    1.5750035   -0.4959242
C    -0.7032851    2.2700932   -0.0070584
C    -0.3737106    1.7318508    1.2511618
C    -1.3275268    0.7293078    1.5546913
C    -2.2295653    0.6305773    0.4807001
C    -3.4782696   -0.1905563    0.4194669
C    -3.3584113   -1.5474297    1.0981467
H    -2.5892231   -2.1528815    0.6254131
H    -4.3020003   -2.0872999    1.0270901
H    -3.1178081   -1.4487918    2.1564042
C    -4.6252659    0.6255645    1.0241128
H    -4.4527325    0.8046882    2.0860127
H    -5.5697729    0.0922866    0.9209318
H    -4.7258514    1.5925864    0.5338206
H    -3.7011496   -0.3577315   -0.6353295
H    -1.3527730    0.1462135    2.4562819
H     0.4439044    2.0370284    1.8781752
H    -0.1527429    3.0278937   -0.5321980
H    -2.2708479    1.7019203   -1.4641465
  41
[(C5H4iPr)2TiCl2] -- 2
Ti    0.0337452    0.2965890   -0.1275172
Cl    0.2959811   -1.0047156    1.8252070
Cl   -1.2025079    2.0082012    0.9356004
C     1.5192767    2.1777624   -0.2520038
C     2.1237634    1.2715405    0.6308565
C     2.4753883    0.1005499   -0.0893559
C     2.0305169    0.2819735   -1.4107389
C     1.4285741    1.5626520   -1.5133353
H     0.9918792    1.9898735   -2.3982835
H     2.1251404   -0.4284608   -2.2109715
C     3.2908190   -1.0309234    0.4505279
C     4.7741939   -0.6655828    0.3432765
H     4.9914124    0.2699540    0.8561337
H     5.3899093   -1.4468849    0.7882317
H     5.0731560   -0.5541772   -0.6992001
C     3.0071931   -2.3651922   -0.2207458
H     3.2281583   -2.3342505   -1.2875093
H     1.9662875   -2.6511938   -0.0933791
H     3.6262911   -3.1464340    0.2179334
H     3.0450284   -1.1255494    1.5088753
H     2.2696012    1.4168123    1.6876603
H     1.1288635    3.1443716    0.0060521
C    -1.4132660   -1.5952038   -0.5778245
C    -0.4419270   -1.4616107   -1.5925801
C    -0.7167797   -0.2666663   -2.2965433
C    -1.8102315    0.3510306   -1.6747414
C    -2.2671789   -0.4812074   -0.6175719
C    -3.5027906   -0.2437550    0.1876132
C    -4.7187253   -0.7315037   -0.6053133
H    -4.7768972   -0.2534610   -1.5820964
H    -5.6387487   -0.5102065   -0.0646195
H    -4.6717582   -1.8094344   -0.7621754
C    -3.4580706   -0.8766468    1.5690002
H    -4.3562642   -0.6195051    2.1290179
H    -2.5916889   -0.5336973    2.1273468
H    -3.4111983   -1.9639001    1.5076832
H    -3.5967779    0.8360543    0.3127956
H    -2.2285673    1.3096349   -1.9331149
H    -0.1635480    0.1165788   -3.1331191
H     0.3552898   -2.1524146   -1.8012818
H    -1.4564070   -2.3958880    0.1365370
  41
[(C5H4iPr)2TiCl2] -- 3
Ti   -0.0463868   -0.5407496   -0.1211330
Cl    0.7192627   -2.2334317    1.3612250
Cl    0.0322474    1.1526650    1.5005159
C     0.6918382   -0.0802942   -2.3239736
C     1.1719989    0.9722104   -1.5283435
C     2.1611015    0.4615115   -0.6441105
C     2.2307516   -0.9209812   -0.8694084
C     1.3139693   -1.2682243   -1.8862460
H     1.1343144   -2.2607419   -2.2628403
H     2.8461167   -1.6140489   -0.3274417
C     3.0256982    1.2803014    0.2570287
C     4.1237262    1.9552386   -0.5684941
H     4.7922450    1.2138600   -1.0058567
H     3.7055857    2.5497463   -1.3793678
H     4.7189763    2.6149914    0.0619724
C     3.6141707    0.4780115    1.4065234
H     4.2957615   -0.2919029    1.0449213
H     2.8312519   -0.0069697    1.9841170
H     4.1803641    1.1293997    2.0705518
H     2.3969846    2.0657303    0.6792410
H     0.8537224    2.0009976   -1.5782722
H    -0.0448183   -0.0020709   -3.1007760
C    -2.2590192   -1.0073495    0.7205824
C    -1.8730150   -2.0701616   -0.1196670
C    -1.7163591   -1.5626276   -1.4181536
C    -2.0347947   -0.1806169   -1.3796960
C    -2.4062359    0.1590848   -0.0655344
C    -2.9788102    1.4597821    0.3971632
C    -2.5289663    2.6489304   -0.4376338
H    -2.9550943    3.5700644   -0.0435420
H    -2.8538411    2.5558177   -1.4738501
H    -1.4458507    2.7456037   -0.4247142
C    -4.5065864    1.3473255    0.4121698
H    -4.8385530    0.5091963    1.0229838
H    -4.8951197    1.2026466   -0.5961790
H    -4.9484834    2.2574587    0.8162469
H    -2.6447252    1.6158905    1.4237111
H    -2.0212859    0.4895757   -2.2191148
H    -1.4096368   -2.1156001   -2.2878483
H    -1.6723754   -3.0787068    0.1928271
H    -2.3920531   -1.0602944    1.7884994
  41
[(C5H4iPr)2TiCl2] -- 4
Ti   -0.0444607   -0.4026177    0.1767289
Cl    1.2132140   -2.1984003   -0.7199145
Cl   -0.0938768    0.7996766   -1.8591478
C    -1.5623535   -1.6437606    1.4644186
C    -2.1005703   -0.3374152    1.3708295
C    -2.4475466   -0.0889906    0.0298614
C    -2.1214723   -1.2589142   -0.7055296
C    -1.6128998   -2.2183143    0.1799772
H    -1.2557896   -3.1953236   -0.0861923
H    -2.2161281   -1.3678684   -1.7720591
C    -3.1516248    1.1099511   -0.5233449
C    -2.7706909    2.4141103    0.1597423
H    -3.0106174    2.3969496    1.2224035
H    -1.7085190    2.6168297    0.0506710
H    -3.3173702    3.2443875   -0.2853974
C    -4.6625289    0.8764647   -0.4532056
H    -4.9471629   -0.0423686   -0.9630106
H    -5.1962813    1.7036445   -0.9203907
H    -4.9956648    0.8032148    0.5821889
H    -2.8710202    1.1854729   -1.5744000
H    -2.2234935    0.3445754    2.1907636
H    -1.1950231   -2.1165812    2.3580349
C     1.9110905   -0.3531993    1.5920580
C     0.7797700    0.0166632    2.3369908
C     0.3025823    1.2421073    1.8107278
C     1.1472243    1.6085016    0.7512018
C     2.1503738    0.6251481    0.5973875
C     3.2510954    0.6489925   -0.4213636
C     3.9002405    2.0304217   -0.4860370
H     3.1803933    2.8079246   -0.7330653
H     4.6777861    2.0459803   -1.2485438
H     4.3602929    2.2888867    0.4684410
C     4.2964955   -0.4285199   -0.1752078
H     5.0728593   -0.3797265   -0.9372679
H     3.8560766   -1.4212305   -0.2100582
H     4.7755322   -0.2978393    0.7962638
H     2.7909372    0.4567530   -1.3936683
H     1.0215762    2.4758724    0.1299449
H    -0.5400693    1.8052385    2.1657806
H     0.3531198   -0.5312082    3.1570176
H     2.4740383   -1.2578433    1.7303356
  41
[(C5H4iPr)2TiCl2] -- 5
Ti    0.1020507    0.6685258   -0.1045185
Cl   -0.3727218    2.6910293    1.0434388
Cl   -0.1472354   -0.6813251    1.7906393
C    -0.7942358    0.4302984   -2.2779437
C    -1.1197906   -0.7509592   -1.5783323
C    -2.0855937   -0.4375293   -0.5858569
C    -2.2607304    0.9540750   -0.6155657
C    -1.4678011    1.4932558   -1.6581802
H    -1.3798326    2.5367241   -1.9081973
H    -2.8673726    1.5279300    0.0603760
C    -2.8349697   -1.4334367    0.2380037
C    -3.7271867   -2.2802862   -0.6727959
H    -4.4699236   -1.6615698   -1.1758088
H    -3.1475307   -2.7953484   -1.4365913
H    -4.2565621   -3.0317879   -0.0882431
C    -3.6449351   -0.7912713    1.3520092
H    -4.1174217   -1.5570717    1.9652081
H    -4.4366709   -0.1583596    0.9501573
H    -3.0138183   -0.1845883    1.9963947
H    -2.1010046   -2.0996842    0.6945479
H    -0.7376201   -1.7350680   -1.7906534
H    -0.1179033    0.5049397   -3.1078269
C     2.4111407    0.7513528    0.6349363
C     2.1894778    1.8348912   -0.2294959
C     1.8632535    1.3219796   -1.4970749
C     1.9259883   -0.0933004   -1.4153538
C     2.2818407   -0.4522040   -0.1031830
C     2.5998540   -1.8206823    0.4077722
C     1.8083214   -2.9248092   -0.2741871
H     2.0652547   -3.8924103    0.1542445
H     2.0227392   -2.9730633   -1.3415148
H     0.7399161   -2.7735811   -0.1461384
C     4.1057160   -2.0619285    0.2741758
H     4.3738792   -3.0289455    0.6987146
H     4.6797153   -1.2942273    0.7899983
H     4.4073125   -2.0588962   -0.7730522
H     2.3516164   -1.8323629    1.4693888
H     1.7317879   -0.7753580   -2.2225030
H     1.6184669    1.8976105   -2.3717430
H     2.2003041    2.8731581    0.0455279
H     2.6106846    0.8135350    1.6913060
  41
[(C5H4iPr)2TiCl2] -- 6
Ti   -0.0852041   -0.7292820   -0.0962794
Cl    0.1456654    0.5828813    1.8276066
Cl    0.2311665   -2.7827742    1.0631021
C    -2.2170329   -1.7995015   -0.3231336
C    -2.4292563   -0.7058336    0.5303137
C    -2.2090248    0.4890091   -0.2009287
C    -1.8045214    0.1113034   -1.4941563
C    -1.8046470   -1.3052281   -1.5729154
H    -1.5428276   -1.8943796   -2.4333761
H    -1.5348811    0.7809344   -2.2897421
C    -2.4879742    1.8703243    0.2976761
C    -3.9927597    2.1374590    0.2139548
H    -4.3317775    2.1234126   -0.8219817
H    -4.5617153    1.3897073    0.7633726
H    -4.2268605    3.1163057    0.6314106
C    -1.7050736    2.9475289   -0.4338195
H    -1.9126446    3.9253768   -0.0021843
H    -1.9717582    2.9918220   -1.4893721
H    -0.6361205    2.7702355   -0.3619513
H    -2.2017194    1.8957675    1.3496988
H    -2.6839616   -0.7581107    1.5751576
H    -2.2895090   -2.8356915   -0.0499731
C     1.2578697    0.6121308   -1.5559558
C     0.9436050   -0.5985528   -2.2153827
C     1.5600343   -1.6425168   -1.5108794
C     2.2869742   -1.0705529   -0.4407566
C     2.1477117    0.3282109   -0.4917131
C     2.9069570    1.2967491    0.3586375
C     4.3992362    1.1881934    0.0357503
H     4.7695223    0.1765194    0.1866034
H     4.9721252    1.8563140    0.6779328
H     4.5962470    1.4666865   -0.9991563
C     2.4307024    2.7327856    0.2202986
H     1.3831571    2.8281436    0.4899477
H     2.5610122    3.1001098   -0.7978196
H     3.0039495    3.3832786    0.8789381
H     2.7685497    0.9944522    1.3978834
H     2.8390559   -1.6143203    0.3054736
H     1.4627050   -2.6942511   -1.7173687
H     0.3187598   -0.6974602   -3.0825852
H     0.9082750    1.5870329   -1.8459200
  41
[(C5H4iPr)2TiCl2] -- 7
Ti   -0.0065705    0.4377175    0.0849841
Cl   -0.1793927   -1.1107886   -1.6868771
Cl    0.3022938   -1.1901273    1.7706832
C     1.4198076    2.2467339    0.5362870
C     2.1266317    1.1165223    0.9739829
C     2.4397201    0.3059627   -0.1449224
C     1.9156192    0.9649360   -1.2782250
C     1.2802278    2.1480875   -0.8709068
H     0.7855960    2.8508516   -1.5168504
H     1.9538922    0.6005546   -2.2879282
C     3.1958387   -0.9899839   -0.1574272
C     3.8411306   -1.2997380    1.1853767
H     4.3752206   -2.2475106    1.1361376
H     4.5594443   -0.5269172    1.4608907
H     3.0979360   -1.3753994    1.9738702
C     4.2415515   -0.9962059   -1.2723682
H     3.7973173   -0.8237547   -2.2503870
H     4.7503008   -1.9582579   -1.3059781
H     4.9924771   -0.2234453   -1.1026183
H     2.4753146   -1.7823866   -0.3768197
H     2.3551402    0.8866290    1.9986189
H     1.0437517    3.0385453    1.1579475
C    -2.0390439    1.3239003   -0.8222694
C    -1.4740924    2.2898764    0.0231707
C    -1.4755712    1.7671660    1.3355646
C    -2.1098512    0.5073254    1.2929243
C    -2.4641693    0.2198660   -0.0339771
C    -3.2527639   -0.9458002   -0.5339200
C    -3.1012240   -2.1887933    0.3288461
H    -3.6509372   -3.0207376   -0.1093966
H    -3.4980231   -2.0274982    1.3314743
H    -2.0566063   -2.4738634    0.4220978
C    -4.7225820   -0.5363470   -0.6635877
H    -5.3059810   -1.3472034   -1.0987155
H    -4.8373566    0.3415354   -1.2978950
H    -5.1468094   -0.3018037    0.3129357
H    -2.8812927   -1.1787597   -1.5327789
H    -2.2520816   -0.1429936    2.1353289
H    -1.0730950    2.2427380    2.2136780
H    -1.0758739    3.2403176   -0.2781080
H    -2.1282832    1.3920237   -1.8940802
  41
[(C5H4iPr)2TiCl2] -- 8
Ti   -0.0006748    0.4342277   -0.0001698
Cl    0.3104743   -1.1303484   -1.7396429
Cl   -0.3103066   -1.1283847    1.7411940
C     1.3680846    1.9105646    1.1785427
C     2.0355969    0.6733723    1.2920849
C     2.4715944    0.2723078    0.0190531
C     2.0712323    1.2864243   -0.8912664
C     1.4257253    2.3054178   -0.1802075
H     1.0145813    3.2047741   -0.5990647
H     2.2180562    1.2532952   -1.9579018
C     3.3081649   -0.9136176   -0.3340573
C     3.0495271   -2.1266430    0.5451238
H     3.6577995   -2.9670654    0.2125775
H     3.3065600   -1.9279578    1.5855695
H     2.0040656   -2.4185282    0.5086351
C     4.7850285   -0.5110111   -0.3012033
H     5.4127673   -1.3380848   -0.6319818
H     5.0894782   -0.2411514    0.7102432
H     4.9808678    0.3428593   -0.9483091
H     3.0567169   -1.1815115   -1.3613873
H     2.1441228    0.1091880    2.1993993
H     0.9048165    2.4554251    1.9832535
C    -2.0354098    0.6743531   -1.2932721
C    -1.3681641    1.9116695   -1.1800707
C    -1.4266995    2.3070399    0.1785175
C    -2.0721903    1.2881634    0.8900154
C    -2.4715578    0.2734221   -0.0201595
C    -3.3078207   -0.9129743    0.3325372
C    -4.7850010   -0.5120508    0.2942347
H    -5.4128474   -1.3392321    0.6245630
H    -5.0864435   -0.2445808   -0.7187634
H    -4.9838433    0.3428739    0.9390380
C    -3.0455050   -2.1275025   -0.5435865
H    -3.6548229   -2.9674771   -0.2117798
H    -2.0001455   -2.4191130   -0.5027547
H    -3.2986813   -1.9307987   -1.5853649
H    -3.0592856   -1.1788734    1.3610923
H    -2.2196327    1.2556128    1.9565730
H    -1.0178586    3.2080266    0.5968815
H    -0.9042475    2.4560685   -1.9847009
H    -2.1433192    0.1098777   -2.2004986
  41
[(C5H4iPr)2TiCl2] -- 9
Ti    0.0541732   -0.4795426    0.1308876
Cl   -0.3993161    0.1964392   -2.0786832
Cl   -1.1549685   -2.5248108    0.0048506
C     1.7947291   -2.0059190   -0.4582142
C     2.2048567   -0.7636585   -0.9543871
C     2.3915341    0.1237910    0.1312798
C     2.1233356   -0.6148006    1.3132224
C     1.7385460   -1.9140718    0.9534683
H     1.4149692   -2.6895828    1.6260595
H     2.1880771   -0.2278315    2.3142480
C     2.9792725    1.5010546    0.0690418
C     2.5765549    2.2795648   -1.1753075
H     3.0025571    3.2811736   -1.1469147
H     2.9407133    1.7945966   -2.0797915
H     1.4975106    2.3664220   -1.2644194
C     4.5037368    1.3920375    0.1702770
H     4.8053418    0.8583798    1.0701437
H     4.9561452    2.3830734    0.1949614
H     4.9087698    0.8579643   -0.6889689
H     2.6370729    2.0518780    0.9460319
H     2.3104681   -0.5125210   -1.9933010
H     1.5152743   -2.8591918   -1.0491633
C    -0.8145561    1.7094296    0.6458009
C    -0.0328656    1.2600388    1.7186527
C    -0.6689404    0.1211521    2.2672182
C    -1.8689763   -0.0806845    1.5550750
C    -1.9698884    0.8910108    0.5449772
C    -3.1080760    1.1267171   -0.3944893
C    -3.8472689   -0.1425945   -0.7872529
H    -4.6327503    0.0884225   -1.5058287
H    -4.3197039   -0.6122564    0.0752990
H    -3.1708340   -0.8656987   -1.2330083
C    -4.0633851    2.1539293    0.2183433
H    -4.8591094    2.3973745   -0.4852368
H    -3.5463600    3.0764881    0.4779489
H    -4.5245230    1.7607380    1.1244740
H    -2.6836145    1.5634802   -1.3000151
H    -2.5632948   -0.8818109    1.7262758
H    -0.3066076   -0.4805703    3.0829982
H     0.8893737    1.6942915    2.0559080
H    -0.5815786    2.5313798   -0.0097110
29
[(C5H4Me)2TiCl2] -- 1
Ti   -0.0415418    0.0951058   -0.1388470
Cl    1.0422337    2.1535140   -0.5863668
Cl    0.1304167    0.2790886    2.2187533
C     0.7534001   -1.4089926   -1.7553297
C     1.8627390   -0.6149903   -1.4286111
C     2.2122371   -0.8485912   -0.0782185
C     1.3113946   -1.8173552    0.4169201
C     0.4077474   -2.1594104   -0.6009949
H    -0.3997689   -2.8636525   -0.5188040
H     1.2896206   -2.1868488    1.4265049
C     3.3227514   -0.2126857    0.6722625
H     4.2331905   -0.8090083    0.5911579
H     3.5357919    0.7796154    0.2837799
H     3.0748330   -0.1229304    1.7269516
H     2.3378823    0.0995257   -2.0768704
H     0.2456525   -1.4306196   -2.7025994
C    -2.0383805   -0.7021802   -1.1632966
C    -1.7091413    0.5497117   -1.7235825
C    -1.8821207    1.5267044   -0.7163904
C    -2.2534280    0.8730237    0.4618475
C    -2.3453796   -0.5206329    0.1997930
C    -2.7429848   -1.5748884    1.1708858
H    -2.1607713   -1.5047162    2.0874179
H    -3.7929826   -1.4633642    1.4450092
H    -2.6121999   -2.5691038    0.7514644
H    -2.4022162    1.3362168    1.4205076
H    -1.6949242    2.5790057   -0.8201858
H    -1.3810987    0.7287145   -2.7336271
H    -2.0258417   -1.6472588   -1.6744680
  29
[(C5H4Me)2TiCl2] -- 2
Ti   -0.0016355   -0.0798021    0.0148128
Cl    1.0978058   -1.8169860   -1.1568491
Cl   -1.1035939   -1.5522508    1.5037646
C    -1.1087133   -0.0448738   -2.1131416
C    -2.1009922   -0.3521463   -1.1728393
C    -2.2660495    0.7624275   -0.3084225
C    -1.3412606    1.7397323   -0.7148463
C    -0.6048499    1.2375658   -1.8151449
H     0.1866319    1.7478768   -2.3356004
H    -1.2102549    2.6984048   -0.2473234
C    -3.2711115    0.9050001    0.7756456
H    -4.2121230    1.2747731    0.3639743
H    -3.4700560   -0.0474176    1.2576520
H    -2.9432964    1.6145061    1.5320791
H    -2.6228611   -1.2892690   -1.0869386
H    -0.7453999   -0.7010032   -2.8817623
C     2.0979400   -0.1184519    1.2261792
C     1.1087204    0.3661244    2.0919299
C     0.6074765    1.5690047    1.5542675
C     1.3424843    1.8486587    0.3766340
C     2.2630059    0.8086708    0.1626589
C     3.2646334    0.7359151   -0.9316853
H     2.9388978    1.2920985   -1.8078854
H     4.2102107    1.1689864   -0.6002458
H     3.4542613   -0.2921102   -1.2254748
H     1.2138990    2.7017589   -0.2646275
H    -0.1805495    2.1732304    1.9692613
H     0.7452542   -0.1295689    2.9724176
H     2.6177736   -1.0557608    1.3207881
  29
[(C5H4Me)2TiCl2] -- 3
Ti    0.0010467   -0.1742766   -0.0664646
Cl   -0.5191434    0.5682940   -2.2591924
Cl    0.1158124    1.9830212    0.8559887
C     1.6859049   -1.3675367   -1.2185372
C     2.2380884   -0.0819841   -1.0017478
C     2.4344681    0.0974842    0.3778189
C     1.9260343   -1.0552879    1.0230163
C     1.5180675   -1.9795216    0.0326161
H     1.1210399   -2.9605920    0.2121189
H     1.8944625   -1.2087918    2.0889288
C     3.1208068    1.2360849    1.0317885
H     2.7150830    1.4365240    2.0193768
H     4.1810938    1.0009397    1.1478150
H     3.0420209    2.1437017    0.4405569
H     2.4436084    0.6525800   -1.7608660
H     1.4080201   -1.7824811   -2.1718002
C    -1.6250052   -0.3811929    1.6869202
C    -1.0462749   -1.6383364    1.4563018
C    -1.4094513   -2.0476024    0.1478373
C    -2.2258112   -1.0430966   -0.3994275
C    -2.3590253    0.0019257    0.5367108
C    -3.1478612    1.2454146    0.3565473
H    -2.7641017    2.0460710    0.9820188
H    -3.1209485    1.5766982   -0.6791583
H    -4.1923623    1.0778599    0.6257417
H    -2.6394894   -1.0421661   -1.3914834
H    -1.1213316   -2.9627794   -0.3382361
H    -0.4222081   -2.1852154    2.1395570
H    -1.4933762    0.2210372    2.5685811
  29
[(C5H4Me)2TiCl2] -- 4
Ti    0.0913101    0.2802943    0.0701788
Cl   -0.3139021   -0.4455830   -2.1371354
Cl    0.2463328    2.5760603   -0.5164373
C     1.9706362    0.4017760    1.4665496
C     1.5542796   -0.9455368    1.4934589
C     1.7137311   -1.4942302    0.2057013
C     2.2861011   -0.4792013   -0.6076025
C     2.4570478    0.6716405    0.1669914
H     2.8288844    1.6161643   -0.1832203
H     2.5036097   -0.5718738   -1.6562896
C     1.3944202   -2.8851696   -0.2129305
H     0.7936590   -3.3969095    0.5348607
H     0.8559935   -2.8964248   -1.1580838
H     2.3111478   -3.4599651   -0.3540153
H     1.1433252   -1.4643008    2.3395402
H     1.9187305    1.1005233    2.2844125
C    -2.2977120    0.6592960    0.2420425
C    -1.6699020    1.2435455    1.3610057
C    -1.0657331    0.2202843    2.1062474
C    -1.3405754   -1.0069019    1.4486524
C    -2.1367879   -0.7422443    0.3178193
C    -2.7503563   -1.7595990   -0.5701641
H    -2.8977626   -1.3760941   -1.5744808
H    -2.1403906   -2.6576830   -0.6306976
H    -3.7254925   -2.0476375   -0.1721482
H    -1.0275214   -1.9851776    1.7688064
H    -0.4867621    0.3423707    3.0039469
H    -1.6085750    2.2958081    1.5691077
H    -2.7866390    1.1887017   -0.5578542
  29
[(C5H4Me)2TiCl2] -- 5
Ti   -0.0007202    0.1976135    0.0004693
Cl   -0.1496261   -1.3952620    1.7455874
Cl    0.1442248   -1.4198734   -1.7208699
C     1.4409826    1.7642036    1.0005745
C     2.0628561    0.5221776    1.2204449
C     2.4368234   -0.0290612   -0.0196013
C     2.0517403    0.9028069   -1.0168303
C     1.4551989    2.0100375   -0.3946736
H     1.0588956    2.8788953   -0.8866423
H     2.1627557    0.7580088   -2.0775979
C     3.1370556   -1.3204668   -0.2272723
H     4.2107624   -1.2002733   -0.0713031
H     2.7823154   -2.0726120    0.4738007
H     2.9821061   -1.6927623   -1.2352421
H     2.1881115    0.0430488    2.1744066
H     1.0376875    2.4118625    1.7590475
C    -2.0518950    0.5321924   -1.2352829
C    -1.4309536    1.7723886   -1.0051048
C    -1.4555856    2.0116735    0.3915414
C    -2.0604672    0.9034012    1.0036231
C    -2.4364125   -0.0244974   -0.0003594
C    -3.1362556   -1.3177627    0.1965706
H    -2.9711187   -1.7040686    1.1977363
H    -4.2114437   -1.1946121    0.0537541
H    -2.7892561   -2.0601046   -0.5186189
H    -2.1821886    0.7544630    2.0625123
H    -1.0623545    2.8780086    0.8909584
H    -1.0217171    2.4231785   -1.7577187
H    -2.1685616    0.0567291   -2.1921849
  29
[(C5H4Me)2TiCl2] -- 6
Ti   -0.0015464    0.0471904   -0.0087719
Cl   -0.7723333   -1.5015118    1.5893801
Cl    0.8338022   -1.5919459   -1.4766704
C     1.0512195    0.9609723    1.9035455
C     1.9505625   -0.0217598    1.4256584
C     2.4484866    0.3924141    0.1779268
C     1.7933673    1.6019907   -0.1507225
C     0.9712886    1.9757874    0.9391284
H     0.3672002    2.8612489    0.9987810
H     1.9302655    2.1541957   -1.0650746
C     3.5197620   -0.2625675   -0.6092918
H     3.3890724   -0.1012215   -1.6757530
H     4.4860393    0.1581960   -0.3227582
H     3.5527934   -1.3325679   -0.4274439
H     2.1901180   -0.9497779    1.9152078
H     0.4925279    0.9131583    2.8217985
C    -1.9984177   -0.2368981   -1.3508114
C    -1.1327615    0.6744481   -1.9986370
C    -1.0204993    1.8131446   -1.1887878
C    -1.8034450    1.5957374   -0.0278224
C    -2.4549777    0.3490542   -0.1552401
C    -3.4873902   -0.1926832    0.7602384
H    -3.3079368    0.1081022    1.7889514
H    -4.4670638    0.1899448    0.4659542
H    -3.5257044   -1.2769919    0.7232925
H    -1.9179855    2.2737390    0.8006524
H    -0.4257695    2.6832415   -1.3957827
H    -0.6108891    0.5009734   -2.9228036
H    -2.2428826   -1.2280476   -1.6922458
  105
P-[(C5H4tBu)2Ti((+)-CSA)2] -- 1
Ti   -2.0993443   -1.4979572    0.1442289
O    -0.1475923   -1.6667603    0.2341061
S     1.0294961   -1.1592380    1.1498029
O     1.4595509   -2.2679367    2.0285122
O     0.6852609    0.1228186    1.8109080
C     2.2660331   -0.8173143   -0.1363607
C     3.7114331   -0.7531033    0.2781062
C     4.3773291   -2.0959334    0.5428217
O     3.9666675   -3.1887340    0.2123715
C     5.7142535   -1.7804057    1.1900813
H     5.7362455   -2.1864820    2.1997596
H     6.5254310   -2.2518127    0.6362647
C     5.7393747   -0.2503231    1.1576237
H     6.4512906    0.1970746    1.8482545
C     5.9212342    0.1548867   -0.3054326
H     6.1181913    1.2193552   -0.4068199
H     6.7545879   -0.3714219   -0.7672361
C     4.5661803   -0.2287917   -0.9290579
H     4.6484723   -0.9894894   -1.7029856
H     4.0603861    0.6246419   -1.3699763
C     4.2594092    0.1182970    1.4516408
C     3.9472151    1.6004096    1.3120182
H     4.5027897    2.1658262    2.0610390
H     4.1856733    2.0116307    0.3372895
H     2.8874725    1.7692922    1.4869096
C     3.8379284   -0.3148647    2.8544805
H     2.8315173    0.0234893    3.0777190
H     4.5108029    0.1376436    3.5839209
H     3.8513354   -1.3891958    3.0032712
H     1.9256152    0.1096434   -0.5880773
H     2.1419560   -1.6197099   -0.8569981
O    -1.9690747    0.4240119   -0.2250203
S    -1.4025833    1.3727309   -1.3458702
O    -2.5512602    2.0364000   -2.0067452
O    -0.4248847    0.7004545   -2.2224119
C    -0.5458878    2.5646214   -0.2698146
C     0.1956847    3.6825884   -0.9541402
C     1.6293933    3.3788638   -1.3671000
O     2.1434249    2.2893704   -1.5033409
C     2.3140950    4.7213746   -1.5490162
H     3.1790093    4.7714918   -0.8897999
C     1.2052306    5.7075195   -1.1856705
H     1.5593624    6.6952415   -0.8981523
C     0.2135662    5.6943930   -2.3510818
H    -0.5263866    6.4854445   -2.2600374
H     0.7176978    5.8374705   -3.3046354
C    -0.4352602    4.2994964   -2.2355266
H    -1.5120663    4.3517297   -2.1167085
H    -0.2509857    3.6691157   -3.1018152
C     0.4317059    4.9562375   -0.0697653
C    -0.8485440    5.6551380    0.3637384
H    -1.3549754    5.0901447    1.1453238
H    -0.6055465    6.6314945    0.7829876
H    -1.5588650    5.8096863   -0.4416273
C     1.2576528    4.6727273    1.1806496
H     1.5173931    5.6073930    1.6767650
H     0.6864569    4.0750080    1.8897006
H     2.1824978    4.1387246    0.9820819
H     2.6836982    4.8279775   -2.5683853
H     0.1033342    1.9506065    0.3481983
H    -1.3423325    2.9570235    0.3558627
C    -2.8827449   -2.7302587    1.9704471
C    -1.8960967   -1.8704696    2.4853650
C    -2.3643927   -0.5512619    2.3664522
C    -3.6690028   -0.5779132    1.8160545
C    -3.9737129   -1.9299053    1.5579545
H    -4.8888439   -2.2973726    1.1316690
C    -4.6324552    0.5769435    1.6758808
C    -5.2845236    0.6084990    0.2926614
H    -5.8139560   -0.3176938    0.0793152
H    -4.5453346    0.7760095   -0.4855218
H    -6.0115406    1.4192523    0.2483180
C    -5.7268814    0.3685893    2.7349692
H    -5.2997755    0.3125826    3.7353997
H    -6.2835104   -0.5490026    2.5530136
H    -6.4305104    1.2007858    2.7124169
C    -3.9451693    1.9126586    1.9410980
H    -3.5235652    1.9555846    2.9439426
H    -4.6658669    2.7237896    1.8485563
H    -3.1477385    2.0853255    1.2266027
H    -1.7906643    0.3259352    2.5994178
H    -0.9303378   -2.1684283    2.8523393
H    -2.8257727   -3.8008653    1.9084890
C    -3.7092358   -2.2565002   -1.3727856
C    -2.7772092   -1.5296256   -2.1354054
C    -1.5564758   -2.2243473   -2.1070998
C    -1.7262640   -3.4164987   -1.3610317
C    -3.0576621   -3.4186013   -0.8970013
H    -3.5112842   -4.1823135   -0.2926408
C    -0.7462319   -4.5561777   -1.2081186
C    -0.6043002   -4.9914952    0.2515462
H    -0.1972926   -4.1898927    0.8609098
H     0.0761203   -5.8402416    0.3156679
H    -1.5584491   -5.3035675    0.6712246
C    -1.3058988   -5.7325379   -2.0241340
H    -0.6169920   -6.5759565   -1.9793685
H    -2.2687967   -6.0622982   -1.6378292
H    -1.4365790   -5.4571528   -3.0700020
C     0.6276484   -4.1917843   -1.7597329
H     0.5785114   -3.9265142   -2.8149661
H     1.0625548   -3.3628512   -1.2138048
H     1.3021495   -5.0405493   -1.6609075
H    -0.6377434   -1.8661989   -2.5316179
H    -2.9554429   -0.5829223   -2.6131252
H    -4.7324154   -1.9853077   -1.1896026
  105
P-[(C5H4tBu)2Ti((+)-CSA)2] -- 2
Ti   -2.5724845   -0.2491989    0.1441831
O    -1.0436805   -1.4726976    0.3050370
S     0.1887035   -1.6304278    1.2759817
O    -0.0428035   -2.8042195    2.1476375
O     0.5210400   -0.3578897    1.9512573
C     1.4697978   -1.9886455    0.0444295
C     2.8525704   -2.3197456    0.5492250
C     3.9241442   -1.7913074   -0.4163258
O     3.7838829   -0.9268757   -1.2544807
C     5.1949020   -2.5570441   -0.1094124
H     5.5079683   -3.1020733   -0.9985818
H     6.0014334   -1.8708557    0.1467169
C     4.7552768   -3.4612284    1.0387070
H     5.3957638   -4.3256062    1.1999529
C     4.5839030   -2.5515608    2.2589090
H     4.4486150   -3.1247552    3.1726342
H     5.4568831   -1.9182440    2.4060941
C     3.3195029   -1.7359218    1.9152526
H     3.4902658   -0.6660003    1.8489628
H     2.5414446   -1.8833460    2.6564202
C     3.2908367   -3.8133465    0.6602914
C     2.5692396   -4.6140117    1.7323620
H     2.5558594   -4.1294982    2.7020969
H     1.5335226   -4.7875650    1.4511916
H     3.0542820   -5.5842581    1.8475421
C     3.1613557   -4.5746243   -0.6561997
H     3.5563251   -4.0396484   -1.5163596
H     2.1164724   -4.7972831   -0.8688912
H     3.6845360   -5.5281853   -0.5903570
H     1.4837176   -1.0955774   -0.5764554
H     1.0633290   -2.7997579   -0.5509994
O    -1.3907815    1.2986344   -0.1316079
S    -0.2893473    1.7083250   -1.1832808
O    -0.8302202    2.7895378   -2.0387505
O     0.2714313    0.5288450   -1.8776932
C     0.9570283    2.3593183   -0.0384865
C     2.2112388    2.9552993   -0.6294631
C     3.4231798    2.6723767    0.2705755
O     3.5110727    1.8129241    1.1208398
C     4.4897911    3.6762903   -0.1157027
H     4.7353018    4.2885004    0.7507855
C     3.8079236    4.4525901   -1.2390308
H     4.2478227    5.4265676   -1.4424411
C     3.7553786    3.5065233   -2.4424431
H     3.4549961    4.0248444   -3.3496126
H     4.7290537    3.0606046   -2.6377567
C     2.7052826    2.4572591   -2.0201651
H     1.8705230    2.4341654   -2.7120981
H     3.0938261    1.4457036   -1.9623269
C     2.3275113    4.5047844   -0.7734228
C     1.3927840    5.1211148   -1.8015282
H     1.4337317    4.6384385   -2.7714746
H     0.3607529    5.0667560   -1.4638492
H     1.6474745    6.1728860   -1.9387279
C     2.1233846    5.2460861    0.5453758
H     2.6623526    4.8114778    1.3837316
H     2.4450763    6.2822666    0.4457794
H     1.0682855    5.2637114    0.8158716
H     5.4035372    3.1650089   -0.4166981
H     1.1917435    1.5061613    0.5943950
H     0.4231091    3.0855132    0.5668633
C    -3.9974852   -0.8893097    1.8849957
C    -2.7328086   -0.7076447    2.4737197
C    -2.4085695    0.6563904    2.3918969
C    -3.4876606    1.3473182    1.7892137
C    -4.4602579    0.3793724    1.4653434
H    -5.4045545    0.5709139    0.9902655
C    -3.6648423    2.8421955    1.6608546
C    -4.1018879    3.2443536    0.2512430
H    -5.0359431    2.7627618   -0.0302306
H    -3.3418855    2.9891257   -0.4822596
H    -4.2631175    4.3214465    0.2100259
C    -4.7655903    3.2404094    2.6572040
H    -4.4949671    2.9532890    3.6726761
H    -5.7136451    2.7643854    2.4124690
H    -4.9144542    4.3198489    2.6381929
C    -2.3851610    3.5882526    2.0248457
H    -2.0786255    3.3827312    3.0491911
H    -2.5453320    4.6617782    1.9358845
H    -1.5728486    3.3106428    1.3620917
H    -1.4661783    1.0799047    2.6828274
H    -2.1033981   -1.4861918    2.8662171
H    -4.5238256   -1.8196420    1.7807918
C    -4.2521746    0.0218218   -1.4605089
C    -3.0353122    0.1443195   -2.1560069
C    -2.3909235   -1.1034397   -2.1241412
C    -3.2192389   -2.0287864   -1.4440937
C    -4.3620592   -1.3188858   -1.0232611
H    -5.1885357   -1.7284320   -0.4719905
C    -3.0227095   -3.5216247   -1.3238647
C    -1.6379965   -3.9409916   -1.8070224
H    -1.4808351   -3.6783832   -2.8520947
H    -1.5254680   -5.0202546   -1.7157955
H    -0.8616673   -3.4680713   -1.2153642
C    -3.2275120   -4.0077710    0.1118916
H    -4.2194920   -3.7563302    0.4815846
H    -3.1294378   -5.0925398    0.1499457
H    -2.4861502   -3.5786438    0.7802533
C    -4.0775425   -4.1801035   -2.2275841
H    -5.0871629   -3.9509329   -1.8911480
H    -3.9783223   -3.8387885   -3.2572859
H    -3.9551157   -5.2630665   -2.2160473
H    -1.4036103   -1.2930894   -2.5003990
H    -2.6425645    1.0490851   -2.5848336
H    -4.9752266    0.7997450   -1.2996659
  105
M-[(C5H4tBu)2Ti((+)-CSA)2]
Ti   -2.3365976    0.8412829    0.0175578
O    -0.5472572    1.5615716    0.2757816
S     0.6607030    1.3906025    1.2681025
O     0.5922770    2.4185487    2.3289291
O     0.7905304   -0.0140831    1.7216738
C     2.0112722    1.7600143    0.1070403
C     3.3487436    2.0299505    0.7424106
C     3.5915633    3.4865317    1.1237129
O     2.7703439    4.3754141    1.1908102
C     5.0929626    3.6300421    1.3126100
H     5.4588158    4.4287040    0.6699421
H     5.3264652    3.9138412    2.3385157
C     5.6053379    2.2425612    0.9271529
H     6.6479236    2.2199907    0.6167173
C     5.2625720    1.3095096    2.0901231
H     5.7300843    0.3345658    1.9761855
H     5.6014537    1.7160174    3.0409585
C     3.7256165    1.2123820    2.0094049
H     3.2266076    1.6089760    2.8895105
H     3.3808975    0.1896312    1.8939044
C     4.6022810    1.7998224   -0.1724139
C     4.7862798    0.3599788   -0.6208363
H     4.0608174    0.0978955   -1.3889301
H     5.7768927    0.2374927   -1.0593588
H     4.6906705   -0.3635786    0.1807909
C     4.6096915    2.6816197   -1.4171755
H     4.4326379    3.7340804   -1.2114359
H     3.8420920    2.3563889   -2.1180073
H     5.5704860    2.6020007   -1.9249050
H     2.0208044    0.8886451   -0.5412367
H     1.6643185    2.6161567   -0.4624162
O    -1.6245596   -0.9851103   -0.1863696
S    -0.6031094   -1.6827283   -1.1649410
O     0.4098035   -0.7229925   -1.6565501
O    -1.3600876   -2.4338653   -2.1949956
C     0.1763298   -2.8280528    0.0072919
C     0.9384185   -4.0135190   -0.5218518
C     1.4557007   -4.8394769    0.6676369
O     1.0424728   -4.7971400    1.8078308
C     2.5427077   -5.7417515    0.1251669
H     3.4832703   -5.5068993    0.6204827
H     2.3160717   -6.7848715    0.3423280
C     2.5330662   -5.3911730   -1.3586224
H     3.4390366   -5.6711111   -1.8916655
C     1.2401362   -5.9800035   -1.9370895
H     1.2291043   -5.9345530   -3.0229048
H     1.1220888   -7.0259199   -1.6599710
C     0.1431577   -5.0821335   -1.3243848
H    -0.4554274   -4.5859671   -2.0794943
H    -0.5445141   -5.6265864   -0.6793455
C     2.2425084   -3.8650915   -1.3591124
C     2.0656186   -3.3172373   -2.7692681
H     1.2223283   -3.7457247   -3.3005758
H     2.9657903   -3.5278115   -3.3484559
H     1.9223587   -2.2419028   -2.7504813
C     3.2906535   -3.0177177   -0.6511002
H     2.9754898   -1.9778230   -0.6464791
H     3.4645864   -3.3056279    0.3827659
H     4.2434711   -3.0696100   -1.1773796
H     0.7939066   -2.1788840    0.6211627
H    -0.6375321   -3.1796108    0.6319106
C    -2.5052285    0.0627424    2.3206099
C    -3.6793476   -0.4135480    1.6891724
C    -4.3832100    0.7168476    1.2283527
C    -3.6765993    1.8807752    1.6161694
C    -2.5218796    1.4692621    2.3030971
H    -1.7490171    2.1107760    2.6864171
H    -3.9725194    2.8936429    1.4200732
H    -5.3130507    0.6986420    0.6892459
C    -4.1987728   -1.8303529    1.6595708
C    -3.1592334   -2.8134300    2.1853760
H    -2.2554773   -2.7823893    1.5879096
H    -2.8886468   -2.5959262    3.2173965
H    -3.5542744   -3.8276373    2.1526038
C    -5.4178968   -1.8699113    2.5960117
H    -6.2178067   -1.2258571    2.2353025
H    -5.1491728   -1.5455880    3.6006759
H    -5.8047312   -2.8868611    2.6607942
C    -4.6402055   -2.2441418    0.2547297
H    -5.4122332   -1.5807181   -0.1307967
H    -5.0553575   -3.2514211    0.2807384
H    -3.8026481   -2.2385387   -0.4369133
H    -1.7020157   -0.5402979    2.7033370
C    -3.7723158    0.8307685   -1.8140434
C    -2.4772209    0.6837937   -2.3559296
C    -1.7743075    1.8715810   -2.1266112
C    -2.6366532    2.8022961   -1.4872750
C    -3.8705402    2.1433422   -1.3046369
H    -4.7417531    2.5639390   -0.8400397
C    -2.3484617    4.2712119   -1.2533350
C    -1.1934609    4.4973948   -0.2775053
H    -0.2759369    4.0310847   -0.6225815
H    -1.4126380    4.0937014    0.7068422
H    -1.0082709    5.5665636   -0.1742269
C    -1.9663128    4.8779432   -2.6127596
H    -1.7934798    5.9487688   -2.5055240
H    -1.0563447    4.4300508   -3.0067829
H    -2.7596551    4.7349038   -3.3455705
C    -3.5877158    5.0008097   -0.7361874
H    -3.8999998    4.6371750    0.2396531
H    -4.4278592    4.8991832   -1.4218246
H    -3.3691289    6.0630022   -0.6364120
H    -0.7353367    2.0283864   -2.3559109
H    -2.0902373   -0.2017128   -2.8243494
H    -4.5482135    0.0858617   -1.7981087
  53
[(C5H4tBu)2TiMe2] -- 1
Ti   -0.0002606   -0.0012128   -0.5173296
C    -1.0469908   -1.0629039   -2.0897940
H    -0.2981745   -1.5279963   -2.7300708
H    -1.6300700   -0.3657747   -2.6869075
H    -1.7121181   -1.8461746   -1.7286574
C     1.0444837    1.0555658   -2.0943979
H     1.7108069    1.8392525   -1.7363568
H     0.2950851    1.5195747   -2.7347688
H     1.6261395    0.3564527   -2.6906230
C     0.4198498   -1.7699765    0.9562611
C     1.3273234   -0.7586659    1.3365379
C     2.2859611   -0.5953244    0.3152321
C     1.9413072   -1.5031669   -0.7114545
C     0.8067218   -2.2348825   -0.3146620
H     0.3190478   -3.0036170   -0.8860222
H     2.4472610   -1.6106404   -1.6543387
C     3.5469969    0.2306755    0.4321297
C     4.3083124    0.2973449   -0.8889170
H     5.2213409    0.8773718   -0.7597011
H     3.7196924    0.7676766   -1.6710250
H     4.5967187   -0.6952118   -1.2316048
C     3.2544748    1.6479063    0.9242386
H     2.6348711    2.1936385    0.2174457
H     2.7442664    1.6400293    1.8853690
H     4.1856031    2.1992778    1.0524197
C     4.4405437   -0.4689713    1.4696729
H     3.9593067   -0.5036949    2.4455768
H     4.6609955   -1.4916819    1.1665572
H     5.3851345    0.0651202    1.5766871
H     1.2960978   -0.2110873    2.2622635
H    -0.4185140   -2.1153668    1.5344321
C    -0.4191845    1.7711040    0.9524205
C    -1.3271257    0.7611612    1.3352111
C    -2.2859702    0.5965621    0.3143062
C    -1.9407061    1.5018912   -0.7144299
C    -0.8056057    2.2337019   -0.3193995
H    -0.3174227    3.0009262   -0.8923410
H    -2.4465325    1.6076133   -1.6575807
C    -3.5478618   -0.2278403    0.4332346
C    -3.2568605   -1.6442782    0.9285022
H    -2.7458579   -1.6350025    1.8891539
H    -2.6382507   -2.1923899    0.2227273
H    -4.1886932   -2.1941208    1.0583342
C    -4.4404001    0.4752358    1.4693420
H    -3.9591149    0.5112587    2.4451723
H    -4.6594071    1.4976440    1.1641435
H    -5.3857544   -0.0572897    1.5774349
C    -4.3094989   -0.2964072   -0.8875413
H    -5.2234241   -0.8746835   -0.7568452
H    -4.5963934    0.6958013   -1.2325104
H    -3.7216879   -0.7694711   -1.6686121
H    -1.2960715    0.2157128    2.2622167
H     0.4188081    2.1181301    1.5301269
  53
[(C5H4tBu)2TiMe2] -- 2
Ti    0.0210123   -0.8407597    0.0828299
C    -0.7170022   -2.4941904    1.2747767
H    -1.4853201   -2.1802566    1.9828345
H     0.1081531   -2.9314518    1.8349521
H    -1.1392685   -3.2605927    0.6269503
C     1.4162474   -2.2235406   -0.8399325
H     0.8553213   -3.0654780   -1.2402556
H     2.1353057   -2.6017888   -0.1181166
H     1.9665256   -1.7732844   -1.6659926
C     0.1361210    0.7382679    1.8169262
C     0.8630797    1.3149874    0.7551877
C     2.0426175    0.5680053    0.5533659
C     2.0199843   -0.4875888    1.4927688
C     0.8583183   -0.3776453    2.2768311
H     0.5718333   -1.0293734    3.0812903
H     2.7619047   -1.2587379    1.5922515
C     3.1840747    0.9715770   -0.3520235
C     4.2922496   -0.0781208   -0.3586409
H     4.7071895   -0.2217438    0.6380709
H     5.1043434    0.2431011   -1.0097621
H     3.9342027   -1.0392382   -0.7176155
C     2.7108355    1.2207066   -1.7844164
H     1.8995496    1.9452112   -1.8191104
H     3.5308756    1.6097610   -2.3879391
H     2.3616043    0.3021312   -2.2474843
C     3.7608249    2.2827666    0.2055835
H     3.0230009    3.0826600    0.1773863
H     4.0831157    2.1583726    1.2386685
H     4.6225139    2.5972810   -0.3840149
H     0.5787133    2.1952588    0.2082224
H    -0.7953839    1.0928436    2.2144130
C    -0.5953382   -0.3936209   -2.1946899
C    -1.1279948    0.6664619   -1.4387163
C    -2.1311794    0.1562694   -0.5805595
C    -2.1948591   -1.2362613   -0.8201784
C    -1.2655645   -1.5710090   -1.8174625
H    -1.0759071   -2.5600915   -2.1923934
H    -2.8617895   -1.9250670   -0.3345563
C    -3.1655755    0.9430464    0.1939558
C    -4.4260576    0.9821157   -0.6876031
H    -4.8037126   -0.0213919   -0.8757072
H    -4.2113450    1.4463853   -1.6492607
H    -5.2147212    1.5564695   -0.2004839
C    -3.5246999    0.2630714    1.5156918
H    -4.3144410    0.8191183    2.0202933
H    -3.8872840   -0.7505261    1.3571881
H    -2.6720891    0.2068118    2.1866319
C    -2.7276781    2.3831895    0.4513052
H    -1.8266461    2.4392097    1.0536519
H    -2.5419789    2.9155544   -0.4798338
H    -3.5143325    2.9180120    0.9821523
H    -0.8217071    1.6938279   -1.5105357
H     0.2028347   -0.3188381   -2.9120035
  53
[(C5H4tBu)2TiMe2] -- 3
Ti   -0.0081616    0.6488869    0.2037640
C    -1.3114442    2.3217790   -0.2517750
H    -2.0392676    2.4819495    0.5385996
H    -1.8441958    2.1942603   -1.1941972
H    -0.6967569    3.2158059   -0.3355280
C     0.7696590    1.8866384    1.8080948
H     1.5369691    1.3921479    2.4006993
H    -0.0568632    2.1480387    2.4676979
H     1.1892959    2.8036002    1.3994652
C     0.5501317    0.4717867   -2.0910062
C     1.2713178   -0.5738060   -1.4841382
C     2.2468220   -0.0228743   -0.6290484
C     2.1106438    1.3855282   -0.7133839
C     1.0885845    1.6891747   -1.6291195
H     0.7660532    2.6735432   -1.9130785
H     2.7153673    2.1044187   -0.1903689
C     3.3895793   -0.7559117    0.0408853
C     3.2551048   -2.2689285   -0.1150971
H     3.2348616   -2.5608733   -1.1638395
H     2.3545380   -2.6520460    0.3581965
H     4.1066608   -2.7648247    0.3487143
C     4.6794380   -0.3160984   -0.6705631
H     5.5387775   -0.8484681   -0.2620352
H     4.6251856   -0.5259632   -1.7380414
H     4.8544254    0.7508061   -0.5465650
C     3.5114117   -0.4089461    1.5242882
H     3.6329535    0.6612884    1.6742512
H     2.6331059   -0.7265322    2.0811055
H     4.3812306   -0.9062271    1.9536599
H     1.0913091   -1.6220646   -1.6359466
H    -0.2773712    0.3561898   -2.7698286
C    -0.1907427   -1.4244962    1.2600438
C    -1.0785589   -1.4992621    0.1648190
C    -2.1652821   -0.6313667    0.3985626
C    -1.9175425    0.0034309    1.6358234
C    -0.7155618   -0.4924538    2.1736261
H    -0.2718584   -0.1982608    3.1072169
H    -2.5283511    0.7644830    2.0878553
C    -3.4354271   -0.5999470   -0.4213753
C    -4.1553380   -1.9352003   -0.1683643
H    -4.3637190   -2.0689882    0.8924083
H    -3.5530450   -2.7785068   -0.5017464
H    -5.1030773   -1.9615745   -0.7068722
C    -4.3654106    0.5326886    0.0050523
H    -3.9091538    1.5067453   -0.1438184
H    -5.2824863    0.4980842   -0.5819901
H    -4.6447467    0.4442257    1.0538935
C    -3.1428437   -0.4823283   -1.9173055
H    -2.4815752   -1.2749243   -2.2622956
H    -4.0693685   -0.5545037   -2.4866042
H    -2.6782465    0.4708877   -2.1540820
H    -0.9623787   -2.1400332   -0.6904808
H     0.7207723   -1.9820171    1.3707165
  53
[(C5H4tBu)2TiMe2] -- 4
Ti    0.0024331   -0.9246142    0.0512891
C     0.9455790   -2.5426979    1.1449646
H     1.4720444   -3.2106002    0.4659591
H     0.1804398   -3.1173411    1.6648179
H     1.6561900   -2.1716122    1.8855401
C    -1.2328480   -2.4160535   -0.9271013
H    -1.9594294   -2.8654312   -0.2540001
H    -0.5656716   -3.1997133   -1.2847192
H    -1.7647915   -2.0155631   -1.7912591
C     1.2878539   -1.3949399   -1.9315533
C     2.2195148   -1.0591836   -0.9372320
C     2.0436293    0.2982158   -0.5801546
C     0.9730749    0.7844425   -1.3674383
C     0.5062288   -0.2550054   -2.1921011
H    -0.3220628   -0.1990608   -2.8777012
H     0.5776355    1.7828471   -1.3468750
C     3.0241368    1.1060233    0.2422311
C     4.2339433    1.3760474   -0.6684798
H     3.9326800    1.9188792   -1.5635256
H     4.7054510    0.4460514   -0.9812186
H     4.9781280    1.9745444   -0.1420529
C     2.4518315    2.4512577    0.6808469
H     1.6088624    2.3345514    1.3544983
H     3.2172275    3.0213596    1.2060802
H     2.1276241    3.0473819   -0.1703031
C     3.5056772    0.3348535    1.4709130
H     2.6922385    0.1369400    2.1630963
H     3.9495805   -0.6202688    1.1995043
H     4.2638078    0.9115818    1.9995452
H     2.9612453   -1.7219165   -0.5301769
H     1.1717587   -2.3632578   -2.3842022
C    -1.0082970   -0.7790744    2.2174876
C    -2.0917428   -0.7442043    1.3239579
C    -2.0206076    0.4452292    0.5617336
C    -0.8677769    1.1327126    0.9955781
C    -0.2396786    0.3812372    2.0061827
H     0.6667006    0.6426321    2.5228461
H    -0.5299309    2.0810851    0.6224602
C    -3.0947595    1.0137254   -0.3374892
C    -3.9566765    1.9342920    0.5422902
H    -3.3618267    2.7454000    0.9594337
H    -4.3983510    1.3803065    1.3693838
H    -4.7648605    2.3716539   -0.0446679
C    -2.5045556    1.8417980   -1.4771390
H    -1.9120485    1.2239416   -2.1461660
H    -3.3051321    2.2942711   -2.0614592
H    -1.8729413    2.6477556   -1.1094558
C    -3.9896135   -0.0728910   -0.9267484
H    -4.7778967    0.3828602   -1.5250173
H    -3.4280908   -0.7465070   -1.5674998
H    -4.4693280   -0.6674937   -0.1517653
H    -2.8535999   -1.4973513    1.2440931
H    -0.8015416   -1.5552529    2.9311918
  53
[(C5H4tBu)2TiMe2] -- 5
Ti    0.0489799    0.6521376   -0.1007606
C    -0.1196577   -0.7116802   -1.7566131
H    -1.1652548   -0.7046097   -2.0558080
H     0.1491941   -1.7398749   -1.5181121
H     0.4834230   -0.3826067   -2.5993868
C    -0.8865910    2.2471279   -1.2265986
H    -0.3405334    2.3746544   -2.1607707
H    -0.8689039    3.1950228   -0.6866018
H    -1.9169335    2.0060010   -1.4578018
C     1.8072099    2.1982907   -0.5657749
C     2.2638234    0.9748315   -1.0853608
C     2.4699081    0.0717966   -0.0173498
C     2.1137525    0.7555484    1.1639714
C     1.7015229    2.0607492    0.8306269
H     1.3581880    2.8147744    1.5185892
H     2.1587833    0.3532843    2.1600262
C     3.1432480   -1.2804199   -0.0755732
C     3.3452705   -1.7443579   -1.5156288
H     2.3999885   -1.8505833   -2.0407492
H     3.8468717   -2.7112587   -1.5259994
H     3.9671050   -1.0460574   -2.0738982
C     4.5229507   -1.1234467    0.5830207
H     4.4299431   -0.8371770    1.6291967
H     5.0750341   -2.0625245    0.5373712
H     5.1101848   -0.3586347    0.0763158
C     2.3539655   -2.3409319    0.6922521
H     2.2283449   -2.0665863    1.7374766
H     1.3670996   -2.4868006    0.2605465
H     2.8805473   -3.2947449    0.6628993
H     2.4183261    0.7640172   -2.1277110
H     1.5750188    3.0788535   -1.1349854
C    -0.4951008   -0.4599061    1.8947287
C    -1.3162979   -1.1280191    0.9689509
C    -2.3099895   -0.2403629    0.5082097
C    -2.0534765    1.0071340    1.1211596
C    -0.9554847    0.8718189    1.9920802
H    -0.5442386    1.6450930    2.6171934
H    -2.6196233    1.9101066    0.9722199
C    -3.5642146   -0.6159363   -0.2529026
C    -4.7103424   -0.5955307    0.7739347
H    -4.5031709   -1.2719259    1.6020545
H    -5.6436349   -0.9075747    0.3038616
H    -4.8544526    0.4030402    1.1826652
C    -3.9089368    0.3658733   -1.3712539
H    -4.8692486    0.0984337   -1.8118399
H    -3.9914815    1.3859195   -1.0017654
H    -3.1640144    0.3504982   -2.1628175
C    -3.4754660   -2.0248439   -0.8370910
H    -2.6582046   -2.1199565   -1.5478470
H    -3.3358935   -2.7733565   -0.0588889
H    -4.4014685   -2.2634998   -1.3589371
H    -1.2036507   -2.1552327    0.6701451
H     0.3204284   -0.8979267    2.4381814
  53
[(C5H4tBu)2TiMe2] -- 6
Ti   -0.0190413   -0.4914593   -0.1075928
C     1.0660486   -1.9261388   -1.2985811
H     1.9995471   -1.4803520   -1.6273482
H     0.4796504   -2.1873105   -2.1787216
H     1.2994307   -2.8414069   -0.7525705
C    -0.1239929    0.8795784   -1.7659932
H    -0.6807502    0.4323607   -2.5870714
H     0.8869172    1.0876251   -2.1023055
H    -0.5917680    1.8299308   -1.5121014
C     0.4853537    0.9443102    1.6532725
C     1.4059385    1.3431673    0.6635773
C     2.3609699    0.3189881    0.4890529
C     1.9823330   -0.7392553    1.3446486
C     0.8502099   -0.3502849    2.0801575
H     0.3493917   -0.9407698    2.8261735
H     2.4764633   -1.6920199    1.4255083
C     3.6769493    0.4551453   -0.2454311
C     4.5135525    1.4651509    0.5596095
H     4.6374277    1.1331935    1.5895828
H     4.0389043    2.4445385    0.5764083
H     5.5033699    1.5750458    0.1154224
C     4.4455362   -0.8644548   -0.2879042
H     3.8961420   -1.6420820   -0.8123555
H     5.3945149   -0.7203151   -0.8029103
H     4.6683294   -1.2270152    0.7143543
C     3.5149227    0.9950535   -1.6656458
H     2.9780407    0.2979294   -2.3035376
H     2.9802124    1.9426689   -1.6760348
H     4.4953752    1.1659942   -2.1097244
H     1.3952029    2.2898865    0.1514346
H    -0.3409982    1.5273508    2.0178516
C    -1.5677565   -2.2804837   -0.4282165
C    -2.2066970   -1.1682056   -1.0040065
C    -2.5055850   -0.2324026    0.0126615
C    -2.0130491   -0.7747149    1.2170111
C    -1.4365402   -2.0349057    0.9505941
H    -0.9676156   -2.6853640    1.6697296
H    -2.0712302   -0.3079761    2.1848639
C    -3.3804424    0.9966794   -0.0965550
C    -2.7669199    2.2013910    0.6172948
H    -1.8200923    2.4900342    0.1684860
H    -2.5927058    1.9948941    1.6714838
H    -3.4421518    3.0546280    0.5580936
C    -3.6669345    1.3596332   -1.5513666
H    -4.1795272    0.5499956   -2.0685020
H    -4.3127351    2.2359936   -1.5927595
H    -2.7563864    1.5873172   -2.0980100
C    -4.7139425    0.6553567    0.5881634
H    -5.1789807   -0.2125910    0.1225897
H    -4.5693261    0.4335944    1.6441445
H    -5.4054398    1.4948451    0.5103197
H    -2.4196257   -1.0502164   -2.0515556
H    -1.2322839   -3.1577551   -0.9502560
  49
[(C5H4tBu)2TiMe]+ -- 1
Ti    0.2275866    0.5424410    0.1707771
C    -0.2948531    0.1084040    2.2098326
H     0.4635777   -0.4933536    2.7035300
H    -1.2513518   -0.3969143    2.2770760
H    -0.3731775    1.0528987    2.7511063
C     2.2965517    0.7405483    1.2956242
C     1.8460162    2.0537815    1.0446310
C     1.7876130    2.2358540   -0.3502017
C     2.1681060    1.0260576   -0.9636570
C     2.4912316    0.0922126    0.0566510
C     2.6669166   -1.3932371   -0.1574885
C     3.5152259   -1.6792270   -1.3927388
H     4.5151064   -1.2636140   -1.2765338
H     3.6129420   -2.7545525   -1.5364434
H     3.0750515   -1.2607992   -2.2945926
C     1.2402111   -1.9044914   -0.3685224
H     0.7820960   -1.4606505   -1.2580893
H     1.1877076   -2.9814277   -0.5214466
H     0.6184723   -1.7344093    0.5241105
C     3.2848865   -2.0665164    1.0624149
H     2.6699319   -1.9431136    1.9508705
H     3.3943464   -3.1343717    0.8806211
H     4.2720529   -1.6581840    1.2730641
H     2.1494598    0.8270196   -2.0201376
H     1.4606555    3.1233584   -0.8602960
H     1.5671310    2.7792878    1.7907583
H     2.4399717    0.3047378    2.2654882
C    -2.1242741    0.1061620   -0.4082426
C    -1.3383562    0.2137351   -1.5882135
C    -0.7979694    1.5066655   -1.6610883
C    -1.2008267    2.2059270   -0.4960047
C    -2.0209162    1.3412084    0.2642207
H    -2.4802518    1.5861958    1.2047395
H    -0.9377844    3.2168504   -0.2384231
H    -0.1529356    1.8812524   -2.4347469
H    -1.1780166   -0.5752006   -2.3030071
C    -3.0353260   -1.0540231   -0.0790810
C    -2.2555086   -2.3626591    0.0612577
H    -1.5816977   -2.3333858    0.9143619
H    -2.9461899   -3.1907719    0.2149344
H    -1.6722165   -2.5776551   -0.8311643
C    -3.8403554   -0.7971782    1.1926133
H    -4.4433504    0.1052870    1.1067772
H    -3.2066782   -0.6958394    2.0704573
H    -4.5162361   -1.6315354    1.3717452
C    -4.0211428   -1.1896475   -1.2513390
H    -4.7367425   -1.9843243   -1.0434920
H    -4.5767294   -0.2652970   -1.4028489
H    -3.5077729   -1.4332700   -2.1788907
  49
[(C5H4tBu)2TiMe]+ -- 2
Ti   -0.2407361    0.6104389   -0.2131371
C     0.1008009    0.5486465   -2.3462063
H     0.0707046    1.5785775   -2.7070020
H    -0.6854893    0.0005023   -2.8579431
H     1.0632169    0.1272622   -2.6131255
C    -2.4326696    0.7984526   -1.1028937
C    -2.0250105    2.1078662   -0.7768924
C    -1.8136310    2.1658242    0.6127063
C    -2.0651582    0.8834193    1.1469475
C    -2.4550291    0.0298445    0.0809714
C    -2.5016778   -1.4794504    0.1530874
C    -3.1465563   -1.9546297    1.4518538
H    -4.1793347   -1.6105909    1.5108754
H    -3.1527800   -3.0436381    1.4899124
H    -2.6133679   -1.5910975    2.3267364
C    -1.0246159   -1.8803991    0.1164706
H    -0.8620403   -2.9549125    0.1744434
H    -0.5462844   -1.5886879   -0.8341132
H    -0.4803955   -1.4658315    0.9749479
C    -3.2331119   -2.0817404   -1.0417390
H    -3.2343981   -3.1676902   -0.9641992
H    -4.2683122   -1.7444567   -1.0730367
H    -2.7594496   -1.8171759   -1.9845909
H    -1.9175945    0.5928504    2.1728350
H    -1.4828301    3.0267705    1.1644890
H    -1.8744661    2.9151572   -1.4744403
H    -2.6618488    0.4415002   -2.0888389
C     2.0617686    0.0530396    0.3535440
C     1.3480884    0.3286843    1.5522509
C     0.9131268    1.6607357    1.5279852
C     1.3156274    2.2242117    0.2929859
C     2.0330052    1.2372263   -0.4184113
H     2.4951923    1.3713410   -1.3786186
H     1.1024034    3.2232171   -0.0498959
H     0.3358172    2.1463059    2.2926215
H     1.1477148   -0.3745619    2.3419599
C     2.8960690   -1.1760305    0.0686682
C     4.3593787   -0.7600632    0.2935239
H     4.5089942   -0.3796164    1.3032124
H     5.0162511   -1.6182091    0.1535561
H     4.6605817    0.0149364   -0.4091575
C     2.5624458   -2.3224013    1.0217976
H     3.2181489   -3.1670263    0.8177792
H     1.5379201   -2.6640152    0.8983716
H     2.7050757   -2.0390441    2.0623117
C     2.7406123   -1.6623959   -1.3715093
H     3.4058888   -2.5064658   -1.5469989
H     1.7239096   -1.9927891   -1.5736154
H     2.9965556   -0.8873939   -2.0902440
  49
[(C5H4tBu)2TiMe]+ -- 3
Ti   -0.2106581   -0.5544302    0.1963972
C     0.3345320   -0.4008100    2.2697309
H    -0.4303305    0.1441161    2.8182546
H     1.2923315    0.0926115    2.3992033
H     0.4077984   -1.3970439    2.7083312
C    -2.3248108   -0.7283540    1.2439884
C    -1.8676862   -2.0452078    1.0368947
C    -1.7465063   -2.2508395   -0.3504364
C    -2.1190633   -1.0544467   -1.0030921
C    -2.4841966   -0.1072403   -0.0160099
C    -2.6717307    1.3744233   -0.2441621
C    -3.2200903    1.6603373   -1.6378302
H    -4.1882811    1.1821547   -1.7794872
H    -3.3514495    2.7333625   -1.7703008
H    -2.5478159    1.3087778   -2.4168629
C    -1.2579812    1.9467393   -0.1182001
H    -1.2062213    3.0168965   -0.3093380
H    -0.8476927    1.8002104    0.8855708
H    -0.5862858    1.5194613   -0.8821984
C    -3.5886579    1.9887098    0.8079411
H    -3.2120754    1.8389005    1.8163753
H    -3.6810393    3.0610507    0.6420025
H    -4.5849031    1.5524166    0.7480110
H    -2.0941281   -0.8851316   -2.0643576
H    -1.4045648   -3.1486708   -0.8324146
H    -1.6207898   -2.7566644    1.8071794
H    -2.4917266   -0.2641748    2.1983422
C     2.1205393   -0.0388232   -0.3814693
C     1.3191999   -0.0507357   -1.5570416
C     0.7959582   -1.3393251   -1.7411707
C     1.2250260   -2.1356009   -0.6512658
C     2.0460588   -1.3326525    0.1730985
H     2.5308831   -1.6595141    1.0749229
H     0.9865881   -3.1717091   -0.4859294
H     0.1508039   -1.6537229   -2.5411269
H     1.1439369    0.7957688   -2.1989940
C     3.0115674    1.1020703    0.0533629
C     3.9700165    1.3959993   -1.1112137
H     3.4336844    1.7161235   -2.0017339
H     4.6597871    2.1908719   -0.8300714
H     4.5566577    0.5144553   -1.3656409
C     2.2002125    2.3634259    0.3553803
H     1.6168200    2.6778978   -0.5068814
H     2.8699237    3.1813642    0.6172853
H     1.5239446    2.2099631    1.1933474
C     3.8480490    0.7259557    1.2740507
H     4.4657018   -0.1488863    1.0780064
H     4.5117065    1.5498972    1.5299505
H     3.2347051    0.5162968    2.1469592
  49
[(C5H4tBu)2TiMe]+ -- 4
Ti   -0.0345080    0.1126688   -0.2531538
C    -0.3657008    0.6374823   -2.2759623
H     0.4245058   -0.0064534   -2.6902066
H    -0.1309809    1.6646018   -2.5368412
H    -1.3037715    0.3454368   -2.7333927
C     1.4664778    0.5896418    1.5005563
C     0.5109211    1.6281749    1.4121547
C     0.7000341    2.2827522    0.1729749
C     1.7346493    1.6245949   -0.5110242
C     2.2223917    0.5669999    0.3092857
C     3.3808743   -0.3377758   -0.0365054
C     3.5328936   -1.4636844    0.9824341
H     2.6441832   -2.0891985    1.0210280
H     4.3747310   -2.0963921    0.7071776
H     3.7222752   -1.0776664    1.9822839
C     4.6511717    0.5234277   -0.0296117
H     5.5199574   -0.0918932   -0.2611200
H     4.5949764    1.3198848   -0.7689961
H     4.8087515    0.9776242    0.9476078
C     3.1872202   -0.9420888   -1.4308557
H     3.0840774   -0.1740575   -2.1932684
H     4.0472330   -1.5573570   -1.6916868
H     2.3076938   -1.5854810   -1.4702577
H     2.0836496    1.8605582   -1.5003384
H     0.0988019    3.0851972   -0.2206374
H    -0.2307687    1.8663815    2.1548826
H     1.5646942   -0.0954459    2.3211422
C    -2.1942602   -0.7566852    0.1896442
C    -1.3979612   -0.8763430    1.3575749
C    -0.3370795   -1.7696875    1.0871024
C    -0.4447277   -2.1723257   -0.2568894
C    -1.5867674   -1.5473187   -0.8132394
H    -1.9320970   -1.6624980   -1.8230098
H     0.2497209   -2.8021077   -0.7871460
H     0.4329466   -2.0621948    1.7768675
H    -1.5655607   -0.3635999    2.2875533
C    -3.4122649    0.1245518    0.0513312
C    -4.3703160   -0.1644720    1.2107830
H    -5.2587468    0.4592975    1.1210983
H    -4.6882125   -1.2059772    1.2040320
H    -3.9106626    0.0452138    2.1737351
C    -2.9735662    1.5930783    0.1111211
H    -2.5183797    1.8333119    1.0683580
H    -3.8319281    2.2502443   -0.0253808
H    -2.2682739    1.8312578   -0.6887257
C    -4.1313314   -0.1366362   -1.2690412
H    -5.0195914    0.4891206   -1.3330032
H    -3.5033346    0.0926792   -2.1267159
H    -4.4477641   -1.1753812   -1.3484257
  49
[(C5H4tBu)2TiMe]+ -- 5
Ti   -0.0027420    0.0114590   -0.4091829
C    -0.1223107    0.1954038   -2.5122117
H     0.0781532    1.1879251   -2.9040713
H    -0.9799363   -0.2369350   -3.0143409
H     0.7513118   -0.4380358   -2.7310278
C    -1.2570908   -0.9082730    1.3474307
C    -0.2791460   -1.8457830    0.9414076
C    -0.5792470   -2.2378659   -0.3813018
C    -1.7204000   -1.5262039   -0.7980212
C    -2.1550152   -0.7019409    0.2775057
C    -3.3509457    0.2186733    0.2384250
C    -3.5553683    0.9209147    1.5780897
H    -3.7035143    0.2030629    2.3833046
H    -2.7129779    1.5562361    1.8390688
H    -4.4425901    1.5498021    1.5282643
C    -4.5944221   -0.6189452   -0.0807785
H    -5.4758903    0.0209817   -0.1021042
H    -4.5116314   -1.1073099   -1.0492622
H    -4.7530779   -1.3863278    0.6756085
C    -3.1495143    1.2662729   -0.8622491
H    -3.9950505    1.9528308   -0.8870795
H    -2.2573737    1.8687670   -0.6814337
H    -3.0602968    0.8066399   -1.8430473
H    -2.1926422   -1.5998284   -1.7592459
H     0.0070930   -2.9011541   -0.9954931
H     0.5519963   -2.1823309    1.5351292
H    -1.2802138   -0.4017962    2.2943299
C     2.1688911    0.6527245    0.3021449
C     1.2841661    0.8086184    1.3883808
C     0.3118710    1.7783850    1.0439073
C     0.6159927    2.2536326   -0.2527967
C     1.7380220    1.5503565   -0.7181957
H     2.1837414    1.6485120   -1.6917292
H     0.0400262    2.9641566   -0.8219601
H    -0.5089156    2.0915125    1.6639415
H     1.3065918    0.2467218    2.3037058
C     3.3665789   -0.2621036    0.2027936
C     4.6064336    0.6022419   -0.0555437
H     5.4925152   -0.0288380   -0.1150110
H     4.5235144    1.1528700   -0.9901208
H     4.7566683    1.3194226    0.7502828
C     3.5711419   -1.0501896    1.4935257
H     3.7252179   -0.3863193    2.3427010
H     4.4545040   -1.6797419    1.4006851
H     2.7255613   -1.6954617    1.7169287
C     3.1770983   -1.2349974   -0.9667505
H     4.0324998   -1.9054457   -1.0407766
H     2.2945039   -1.8609995   -0.8256932
H     3.0819560   -0.7095461   -1.9138585
  49
[(C5H4tBu)2TiMe]+ -- 6
Ti   -0.1468517    0.0227239   -0.3738400
C     0.3196963   -0.6841896   -2.2963362
H     1.1581979   -0.2846205   -2.8496210
H    -0.5969846   -0.1441779   -2.6109243
H     0.1709678   -1.7310299   -2.5348046
C     1.3053305    0.8946227    1.2447223
C     0.3331799    1.8626963    0.9107792
C     0.5389998    2.2283459   -0.4374344
C     1.6318686    1.4845662   -0.9279186
C     2.1237830    0.6574414    0.1118724
C     3.3773127   -0.1838530    0.0816589
C     3.7154008   -0.6626454   -1.3280979
H     2.9468610   -1.3292859   -1.7111873
H     3.8298291    0.1629787   -2.0270595
H     4.6560718   -1.2106024   -1.3105532
C     3.2619317   -1.4006991    0.9982220
H     3.0480251   -1.1213986    2.0269511
H     2.4791785   -2.0746652    0.6565160
H     4.2006961   -1.9523752    0.9931546
C     4.5116083    0.7218953    0.5896270
H     4.3162865    1.0659427    1.6039504
H     5.4522902    0.1722196    0.5926496
H     4.6316341    1.5957993   -0.0485528
H     2.0249747    1.5397141   -1.9252945
H    -0.0691032    2.9083774   -1.0100890
H    -0.4424061    2.2261081    1.5618777
H     1.3994853    0.4112218    2.1991742
C    -2.2682757   -0.6489467    0.3898469
C    -1.3831803   -0.6440648    1.4848050
C    -0.3744771   -1.6130030    1.2496376
C    -0.6506183   -2.2378743    0.0150860
C    -1.8006413   -1.6332861   -0.5236226
H    -2.2290273   -1.8431865   -1.4880314
H    -0.0587358   -3.0034148   -0.4555511
H     0.4456795   -1.8356706    1.9070465
H    -1.4273224    0.0133939    2.3330970
C    -3.4234668    0.2896217    0.1368436
C    -3.6709319    1.1936806    1.3409605
H    -4.5141467    1.8518359    1.1393040
H    -3.9084156    0.6106581    2.2292526
H    -2.8081777    1.8159859    1.5663167
C    -3.0790337    1.1487964   -1.0875659
H    -3.8477377    1.9012215   -1.2603145
H    -2.9863973    0.5476907   -1.9884494
H    -2.1475979    1.7102869   -0.9419635
C    -4.6850930   -0.5269822   -0.1509484
H    -5.5256428    0.1393721   -0.3412647
H    -4.5598637   -1.1666877   -1.0217969
H    -4.9409436   -1.1564281    0.7001954
  49
[(C5H4tBu)2TiMe]+ -- 7
Ti    0.1858604    0.0896122    0.2053388
C    -0.2777581   -0.1445902    2.2733444
H     0.5568976   -0.5401267    2.8450783
H    -1.0698911   -0.8991509    2.2954795
H    -0.6567576    0.7548777    2.7500675
C    -1.3443146    0.5332105   -1.5237913
C    -0.3576199    1.5418270   -1.5125028
C    -0.4927729    2.2568245   -0.3034142
C    -1.5588440    1.6870819    0.4256328
C    -2.1075648    0.6256754   -0.3322019
C    -3.3527882   -0.1728531   -0.0270397
C    -4.4077688    0.2432072   -1.0648670
H    -4.5936565    1.3156230   -1.0270009
H    -4.0924779   -0.0118358   -2.0745207
H    -5.3471180   -0.2706671   -0.8642341
C    -3.8898523    0.1330059    1.3684805
H    -4.7996990   -0.4384712    1.5426070
H    -3.1771713   -0.1331360    2.1454570
H    -4.1366156    1.1872138    1.4812696
C    -3.1002431   -1.6770099   -0.1558124
H    -2.3872859   -2.0259789    0.5882053
H    -4.0315537   -2.2195715    0.0018162
H    -2.7256376   -1.9402441   -1.1419617
H    -1.9028518    2.0167830    1.3872210
H     0.1312239    3.0695691    0.0299320
H     0.3834014    1.7081815   -2.2750163
H    -1.5040796   -0.1792023   -2.3117494
C     2.3182704   -0.7669577   -0.2318711
C     1.5457565   -0.8877733   -1.4070714
C     0.4841509   -1.7889543   -1.1489263
C     0.6100586   -2.2385052    0.1819737
C     1.7269559   -1.6043207    0.7512112
H     2.0660880   -1.7119172    1.7651789
H    -0.0648715   -2.9019494    0.6955476
H    -0.2764496   -2.0818989   -1.8489725
H     1.7034220   -0.3581260   -2.3282570
C     3.4192346    0.2288360    0.0430611
C     2.7793764    1.3334278    0.8922064
H     1.9611077    1.8273508    0.3516032
H     2.4172049    0.9546211    1.8461453
H     3.4845070    2.1351087    1.1077125
C     4.5557914   -0.4309904    0.8214822
H     5.0087943   -1.2333197    0.2409740
H     4.2112395   -0.8461956    1.7651806
H     5.3298828    0.3024730    1.0434342
C     3.9645262    0.8271772   -1.2496176
H     4.3826414    0.0543463   -1.8929872
H     3.1955462    1.3557555   -1.8087335
H     4.7575508    1.5370781   -1.0206028
  49
[(C5H4tBu)2TiMe]+ -- 8
Ti    0.1923854   -0.5721048    0.2244516
C    -0.4399411   -0.7703044    2.2604659
H     0.3205604   -0.3741682    2.9284722
H    -0.5902849   -1.8218495    2.5091703
H    -1.3799015   -0.2547022    2.4294104
C    -2.0281782   -1.3862405   -0.0091172
C    -1.1583526   -2.0406063   -0.9127642
C    -0.7149010   -1.0820501   -1.8557801
C    -1.2759318    0.1536175   -1.5018973
C    -2.1130137   -0.0239829   -0.3652546
C    -3.0248364    1.0339364    0.2154364
C    -2.2269071    2.2192982    0.7652905
H    -1.5747765    1.9188105    1.5836296
H    -1.6204648    2.6854470   -0.0078678
H    -2.9079568    2.9774591    1.1504978
C    -3.9145204    0.4624188    1.3170945
H    -4.5983260    1.2328418    1.6686734
H    -4.5121424   -0.3713529    0.9528375
H    -3.3416574    0.1174037    2.1747103
C    -3.9292089    1.5308887   -0.9228934
H    -4.4923271    0.7082668   -1.3610991
H    -4.6408407    2.2596910   -0.5368436
H    -3.3546465    2.0091945   -1.7129989
H    -1.0997151    1.0893130   -2.0040944
H    -0.0411056   -1.2565266   -2.6729252
H    -0.9012102   -3.0846918   -0.8993575
H    -2.5352319   -1.8523737    0.8155415
C     2.4476077   -0.0351173   -0.0654831
C     2.1190478   -1.0495196   -0.9876574
C     1.7831536   -2.2187603   -0.2594806
C     1.9243327   -1.9302345    1.1121878
C     2.3192130   -0.5858702    1.2337542
H     2.4467917   -0.0464553    2.1551228
H     1.7251360   -2.6028249    1.9280873
H     1.4790051   -3.1581810   -0.6842429
H     2.1000058   -0.9486249   -2.0567381
C     2.6120900    1.4367935   -0.3525579
C     2.8019954    1.6993003   -1.8428599
H     2.9195836    2.7677506   -2.0160575
H     3.6910635    1.1975778   -2.2214950
H     1.9458891    1.3596249   -2.4225502
C     1.3000525    2.0754365    0.1096098
H     1.1277247    1.9331900    1.1755055
H     0.4455099    1.6889689   -0.4697403
H     1.2698783    3.1469893   -0.0859068
C     3.7860206    2.0153129    0.4316060
H     3.8704297    3.0844705    0.2422742
H     3.6670398    1.8723892    1.5032824
H     4.7198718    1.5451988    0.1260073
  49
[(C5H4tBu)2TiMe]+ -- 9
Ti    0.1675817    0.6133657    0.2073910
C    -0.4701155    0.8064777    2.2137867
H    -1.4312759    1.2374315    2.4591551
H     0.2624446    1.0840412    2.9609183
H    -0.5844126   -0.2952725    2.2373951
C     2.2636107    0.6260900    1.2405301
C     1.8930273    1.9726424    1.0451779
C     1.7894612    2.1945078   -0.3411114
C     2.1216637    0.9840555   -1.0027500
C     2.4219180    0.0133967   -0.0265573
C     2.6194863   -1.4654588   -0.2495669
C     3.8129402   -1.9693301    0.5591213
H     4.7318557   -1.4864896    0.2291201
H     3.6890937   -1.7754044    1.6217529
H     3.9317300   -3.0440706    0.4249657
C     2.8244028   -1.7839091   -1.7270301
H     3.7044471   -1.2786760   -2.1217793
H     2.9669105   -2.8553545   -1.8563287
H     1.9647830   -1.4873264   -2.3249226
C     1.3309449   -2.1369158    0.2369345
H     0.4564147   -1.7737931   -0.3268422
H     1.3361543   -3.2093836    0.0440116
H     1.1686124   -1.9901556    1.3012732
H     2.1255695    0.8318457   -2.0658997
H     1.5050590    3.1136127   -0.8208559
H     1.6856673    2.6891519    1.8202042
H     2.3538368    0.1305909    2.1913302
C    -2.1068096    0.0477425   -0.3910018
C    -1.2548927   -0.1824676   -1.5082912
C    -0.6942619    1.0360532   -1.9153653
C    -1.1547061    2.0388019   -1.0275278
C    -2.0368311    1.4291325   -0.1063354
H    -2.5672100    1.9400933    0.6745430
H    -0.8936975    3.0819392   -1.0584359
H    -0.0044624    1.1745966   -2.7265031
H    -1.0672918   -1.1408416   -1.9617375
C    -3.0486792   -0.9747257    0.2026674
C    -4.1022078   -1.2720658   -0.8774151
H    -3.6467672   -1.6959456   -1.7702416
H    -4.8316271   -1.9866426   -0.4975070
H    -4.6337244   -0.3657507   -1.1643238
C    -2.3228358   -2.2754592    0.5513976
H    -3.0405804   -3.0140313    0.9053827
H    -1.5922790   -2.1257500    1.3442879
H    -1.8144798   -2.6989427   -0.3115664
C    -3.7618434   -0.4455815    1.4439585
H    -4.4670731   -1.1929192    1.8036720
H    -3.0668666   -0.2324369    2.2515153
H    -4.3241681    0.4613598    1.2301024
  49
[(C5H4tBu)2TiMe]+ -- 10
Ti    0.0716086    0.0446676   -0.3131747
C    -0.1962431    0.5419319   -2.3539607
H    -1.0068220    1.2751992   -2.2390119
H    -0.5529858   -0.2494077   -3.0056412
H     0.6389693    1.0542921   -2.8196562
C     1.4364688    0.5954167    1.5124796
C     0.4515446    1.6010844    1.3652870
C     0.6841044    2.2568419    0.1360519
C     1.7802930    1.6365110   -0.4869439
C     2.2584143    0.6019899    0.3665322
C     3.3999999   -0.3280456    0.0364186
C     3.0545373   -1.0881868   -1.2498935
H     3.8644510   -1.7642417   -1.5213519
H     2.1674379   -1.7145261   -1.1189708
H     2.8890434   -0.4130371   -2.0862180
C     3.6455412   -1.3261273    1.1644082
H     4.4686132   -1.9866812    0.8978668
H     3.9117163   -0.8201650    2.0911280
H     2.7706126   -1.9443805    1.3531765
C     4.6642697    0.5071622   -0.1871713
H     4.9170678    1.0769107    0.7059001
H     5.5048613   -0.1454982   -0.4203884
H     4.5428238    1.2050855   -1.0128561
H     2.1886601    1.8925027   -1.4468155
H     0.0784135    3.0380920   -0.2921829
H    -0.3331228    1.8190685    2.0672289
H     1.5093303   -0.0882569    2.3373670
C    -2.1647295   -0.6691516    0.1306865
C    -1.3796591   -0.8460662    1.2969154
C    -0.3734944   -1.7993267    1.0236042
C    -0.5174549   -2.2023455   -0.3201708
C    -1.6116840   -1.5037585   -0.8727190
H    -1.9700511   -1.5985694   -1.8795404
H     0.1269989   -2.8836892   -0.8508993
H     0.3835175   -2.1338022    1.7099244
H    -1.5221797   -0.3337536    2.2308885
C    -3.4031603    0.1887090    0.0239736
C    -3.9563350    0.1930328   -1.3985799
H    -4.8575032    0.8021607   -1.4384994
H    -3.2443996    0.6083067   -2.1089575
H    -4.2202823   -0.8096391   -1.7294252
C    -4.4550641   -0.4165229    0.9655991
H    -4.6730317   -1.4490629    0.6968931
H    -5.3816373    0.1527117    0.9007598
H    -4.1190501   -0.3980887    2.0003326
C    -3.1131934    1.6283072    0.4589043
H    -2.3867441    2.1049683   -0.1985823
H    -4.0278814    2.2180027    0.4117701
H    -2.7392979    1.6738301    1.4783947
  79
[(C5H4tBu)2Ti(Me)CSA] -- 1
Ti   -1.6330490    0.6159305    0.3986265
C    -1.2925462   -0.0616461   -1.6150267
H    -0.7960583   -1.0269344   -1.5725453
H    -2.1832703   -0.1496613   -2.2295320
H    -0.6287563    0.6604673   -2.0781913
C    -3.3691316    2.1061564   -0.1097967
C    -2.3411557    2.4919250   -0.9913449
C    -1.2835389    3.0518631   -0.2422936
C    -1.6566720    2.9604454    1.1170939
C    -2.9441821    2.4056833    1.2029891
H    -3.4939996    2.2251661    2.1075518
H    -1.0445529    3.2369298    1.9584606
C    -0.0996765    3.8031932   -0.8040014
C     0.6244776    3.0135116   -1.8913002
H     1.4390184    3.6094603   -2.3024128
H     1.0437201    2.0986681   -1.4878793
H    -0.0397514    2.7562022   -2.7146457
C    -0.6562284    5.0969400   -1.4210733
H    -1.1911653    5.6855054   -0.6767587
H    -1.3423966    4.8836438   -2.2392318
H     0.1592129    5.7056124   -1.8130810
C     0.8962934    4.1775737    0.2899647
H     1.7225113    4.7391102   -0.1451720
H     0.4362370    4.8106118    1.0476870
H     1.3097101    3.2983153    0.7730894
H    -2.3755643    2.4016606   -2.0625198
H    -4.3062175    1.6621647   -0.3905963
C    -1.4488254   -1.2000988    1.9458864
C    -2.4840115   -0.3340270    2.3402058
C    -3.5256651   -0.4663606    1.3953274
C    -3.1393605   -1.4008624    0.4114921
C    -1.8331830   -1.8289990    0.7524336
H    -1.2241791   -2.5135015    0.1890010
C    -4.0703175   -2.0233015   -0.6047350
C    -4.9081605   -0.9774447   -1.3395092
H    -5.4918018   -0.3725533   -0.6484860
H    -4.2864183   -0.3106378   -1.9308409
H    -5.6074287   -1.4697619   -2.0146167
C    -3.3271916   -2.8916451   -1.6172217
H    -2.6257517   -2.3153355   -2.2120555
H    -2.7770087   -3.6930242   -1.1273502
H    -4.0424433   -3.3536344   -2.2966211
C    -5.0225550   -2.9318726    0.1938728
H    -4.4657584   -3.6846556    0.7499075
H    -5.6148664   -2.3571734    0.9034633
H    -5.7064204   -3.4455498   -0.4819629
H    -4.4698755    0.0455187    1.4340217
H    -2.4812078    0.3058666    3.2056404
H    -0.5163341   -1.3136731    2.4644499
O     0.2995331    0.7789025    0.7434092
S     1.5349693    0.3734083    1.6135655
O     2.6338790    1.3217554    1.3337141
O     1.1374267    0.2295473    3.0342564
C     1.9792549   -1.2933266    1.0361293
C     2.7008008   -1.4629439   -0.2771829
C     2.2374497   -2.7309522   -1.0036274
O     1.1841379   -3.3133223   -0.8407386
C     3.3284634   -3.0841659   -1.9918184
H     3.7366321   -4.0615858   -1.7395080
H     2.9241488   -3.1552017   -3.0008657
C     4.3233265   -1.9427142   -1.7926394
H     5.3253418   -2.1518362   -2.1607104
C     3.6666982   -0.6934991   -2.3882799
H     4.3653953    0.1361553   -2.4579755
H     3.2945867   -0.8828852   -3.3935263
C     2.5306626   -0.3876565   -1.3899368
H     2.6442587    0.5935103   -0.9463196
H     1.5423975   -0.4285635   -1.8368803
C     4.2444895   -1.6814814   -0.2647638
C     5.0527721   -0.4751287    0.1859758
H     4.8003738    0.4394120   -0.3379220
H     4.9011038   -0.2858741    1.2463358
H     6.1140693   -0.6720593    0.0299594
C     4.6726403   -2.8736570    0.5867120
H     4.0720143   -3.7656650    0.4276382
H     5.7100931   -3.1305122    0.3747033
H     4.6112020   -2.6281414    1.6458287
H     2.5597719   -1.6932998    1.8607051
H     1.0319044   -1.8237682    1.0061362
  79
[(C5H4tBu)2Ti(Me)CSA] -- 2
Ti   -1.5851222    0.3716945    0.3775768
C    -1.4111054    0.1509439   -1.7489009
H    -0.9798328   -0.8200645   -1.9733510
H    -2.3229420    0.2812126   -2.3237551
H    -0.7092309    0.9238727   -2.0468367
C    -3.2587170    1.9633235    0.7807678
C    -2.6935498    2.4255259   -0.4206645
C    -1.3811014    2.8807554   -0.1664123
C    -1.1310050    2.6464511    1.2025936
C    -2.2781400    2.0876083    1.7933108
H    -2.3859779    1.8116566    2.8277213
H    -0.2001804    2.8361656    1.7083813
C    -0.4958510    3.6745823   -1.0997745
C    -1.0819723    3.7481923   -2.5080251
H    -1.1861303    2.7646445   -2.9589770
H    -2.0603877    4.2258789   -2.5098454
H    -0.4264030    4.3390664   -3.1467215
C    -0.4333236    5.1026544   -0.5340300
H     0.0329994    5.1185540    0.4490110
H    -1.4307797    5.5301716   -0.4415640
H     0.1505725    5.7428052   -1.1958275
C     0.9235754    3.1158859   -1.1651173
H     1.3630461    3.0061418   -0.1789103
H     0.9419340    2.1370517   -1.6346175
H     1.5562998    3.7816624   -1.7526052
H    -3.1928759    2.4456499   -1.3726921
H    -4.2634477    1.6091377    0.9019720
C    -1.3040260   -1.7844003    1.3463554
C    -2.1636090   -1.0188267    2.1558546
C    -3.3702511   -0.8454637    1.4450074
C    -3.2585188   -1.4806328    0.1891429
C    -1.9616907   -2.0459030    0.1378578
H    -1.5325778   -2.5823698   -0.6872382
C    -4.3957367   -1.7212963   -0.7769255
C    -5.1654919   -0.4370803   -1.0825221
H    -5.5739306    0.0100857   -0.1789615
H    -4.5288516    0.2991693   -1.5666381
H    -5.9997856   -0.6518366   -1.7497987
C    -3.9095782   -2.3458391   -2.0824303
H    -3.4136957   -3.2991864   -1.9077892
H    -4.7585659   -2.5332351   -2.7386308
H    -3.2160266   -1.6969012   -2.6087127
C    -5.3494283   -2.7158837   -0.0947519
H    -5.7611216   -2.3027556    0.8242787
H    -6.1793486   -2.9589748   -0.7586847
H    -4.8317580   -3.6413103    0.1538565
H    -4.2393691   -0.3342991    1.8153329
H    -1.9336558   -0.6300857    3.1319980
H    -0.2965056   -2.0713199    1.5741497
O     0.3772559    0.2998319    0.6313220
S     1.4177823    0.3647502    1.7882025
O     2.1899372    1.6290003    1.7056927
O     0.7738744    0.0841895    3.0932638
C     2.5458452   -1.0221597    1.4540113
C     3.0688131   -1.2018204    0.0493688
C     2.3385407   -2.2655495   -0.7596795
O     1.2492223   -2.7454470   -0.5244228
C     3.2661761   -2.6496088   -1.8975187
H     3.4556099   -3.7207686   -1.8561103
H     2.7991089   -2.4454730   -2.8606070
C     4.5017090   -1.7945983   -1.6158969
H     5.4167208   -2.1651383   -2.0730549
C     4.1300527   -0.3598452   -1.9932354
H     4.9953714    0.2980536   -1.9783261
H     3.7076355   -0.3078204   -2.9949389
C     3.1061247    0.0251677   -0.9074036
H     3.4002424    0.9083787   -0.3513656
H     2.1185263    0.2280336   -1.3066626
C     4.5359587   -1.7392582   -0.0651128
C     5.5851609   -0.7880921    0.4910556
H     5.4688775    0.2363497    0.1540502
H     5.5611924   -0.7785180    1.5797800
H     6.5781633   -1.1252564    0.1930740
C     4.7314995   -3.0967634    0.6021802
H     3.9922886   -3.8387780    0.3105404
H     5.7150165   -3.4972219    0.3574859
H     4.6808496   -2.9998829    1.6858740
H     3.3493770   -0.8348419    2.1600675
H     1.9978880   -1.9016489    1.7814417
  79
[(C5H4tBu)2Ti(Me)CSA] -- 3
Ti    1.5967864   -0.3370160    0.4020606
C     1.4431066   -0.1766040   -1.7311695
H     1.0206575    0.7887006   -1.9934096
H     2.3582301   -0.3347325   -2.2938891
H     0.7372540   -0.9541115   -2.0065651
C     3.2758859   -1.9021638    0.8857125
C     2.7477722   -2.3953645   -0.3199080
C     1.4330848   -2.8575047   -0.0908768
C     1.1446301   -2.5971970    1.2657494
C     2.2698878   -2.0131573    1.8740253
H     2.3470507   -1.7110429    2.9038473
H     0.2029762   -2.7863113    1.7513126
C     0.5808384   -3.6774000   -1.0320472
C     1.1939432   -3.7539794   -2.4294213
H     1.2921170   -2.7733297   -2.8878070
H     2.1802222   -4.2156572   -2.4082770
H     0.5606231   -4.3609173   -3.0750533
C     0.5378504   -5.1021581   -0.4538130
H     0.0550473   -5.1189740    0.5213260
H     1.5427233   -5.5076196   -0.3409319
H    -0.0210580   -5.7601381   -1.1198532
C    -0.8494159   -3.1475859   -1.1250341
H    -1.3060779   -3.0381127   -0.1462887
H    -0.8813658   -2.1731482   -1.6033151
H    -1.4596438   -3.8313132   -1.7155937
H     3.2724637   -2.4318008   -1.2576066
H     4.2733035   -1.5355321    1.0261617
C     1.2881900    1.8500040    1.2878634
C     2.1298778    1.1168297    2.1449734
C     3.3536258    0.9219123    1.4708135
C     3.2706754    1.5088424    0.1891095
C     1.9748305    2.0700470    0.0869421
H     1.5660421    2.5767274   -0.7668951
C     4.4283720    1.7082359   -0.7626818
C     3.9691162    2.2740480   -2.1044121
H     3.2785323    1.6062043   -2.6104048
H     3.4788716    3.2385917   -1.9838135
H     4.8300766    2.4225351   -2.7548891
C     5.3697440    2.7310835   -0.1060803
H     5.7537962    2.3625989    0.8434767
H     6.2188157    2.9351773   -0.7588325
H     4.8520430    3.6709083    0.0811482
C     5.2029165    0.4118088   -0.9971561
H     5.5932953    0.0037790   -0.0674806
H     4.5755453   -0.3442703   -1.4620122
H     6.0504950    0.5980702   -1.6561154
H     4.2147401    0.4278206    1.8810276
H     1.8765994    0.7607616    3.1278519
H     0.2743382    2.1418242    1.4796042
O    -0.3708488   -0.2739986    0.6320086
S    -1.4124875   -0.3273916    1.7889205
O    -2.1743174   -1.5985163    1.7250728
O    -0.7728965   -0.0218001    3.0911995
C    -2.5481409    1.0485861    1.4351165
C    -3.0977059    1.1890810    0.0360769
C    -2.3909755    2.2371347   -0.8133017
O    -1.3006751    2.7301517   -0.6121382
C    -3.3442339    2.5856877   -1.9428410
H    -3.5428181    3.6558862   -1.9240584
H    -2.8940574    2.3622996   -2.9097627
C    -4.5663914    1.7267684   -1.6171938
H    -5.4930711    2.0778086   -2.0665663
C    -4.1879250    0.2863817   -1.9655583
H    -5.0465001   -0.3788824   -1.9182082
H    -3.7835298    0.2133607   -2.9734079
C    -3.1410476   -0.0624023   -0.8891019
H    -3.4176361   -0.9333374   -0.3057100
H    -2.1585311   -0.2681167   -1.3006835
C    -4.5717543    1.7109770   -0.0653629
C    -5.6011969    0.7655810    0.5356903
H    -5.4842991   -0.2658253    0.2206067
H    -5.5533815    0.7822698    1.6236237
H    -6.6031204    1.0884955    0.2520426
C    -4.7695439    3.0842618    0.5686243
H    -4.0472418    3.8271017    0.2396870
H    -5.7634163    3.4647982    0.3342260
H    -4.6945388    3.0191609    1.6532809
H    -3.3384176    0.8795418    2.1603558
H    -1.9966798    1.9373176    1.7284255
  75
P-[(C5H4tBu)2TiCSA]+ -- 1
Ti   -1.7071149    0.1070739    0.0052021
O     0.2527011    0.8796151   -0.0319797
S     0.7359992    0.1101139    1.2160568
O     1.1400363    0.9506321    2.3475555
O    -0.4898232   -0.7909595    1.4958178
C     2.1187717   -0.9576887    0.7527430
C     3.2483839   -0.2733340    0.0193117
C     3.1496530   -0.3622283   -1.4990826
O     2.1585549   -0.6314647   -2.1457015
C     4.5439071   -0.1048709   -2.0311533
H     4.8583549   -0.9574684   -2.6299608
H     4.5509968    0.7665484   -2.6848522
C     5.3541289    0.0770670   -0.7475487
H     6.4226950   -0.0862737   -0.8661446
C     4.9736379    1.4469927   -0.1824466
H     5.6227428    1.7404240    0.6381410
H     5.0443866    2.2244525   -0.9400179
C     3.5236542    1.2320299    0.2990497
H     3.4162827    1.4304062    1.3597621
H     2.8067712    1.8641598   -0.2184370
C     4.6660886   -0.9045119    0.2395226
C     5.1790198   -0.7990757    1.6683685
H     6.2330165   -1.0759351    1.6935895
H     4.6475325   -1.4887561    2.3221465
H     5.0900292    0.1941191    2.0951814
C     4.7391283   -2.3685420   -0.1824842
H     4.3317631   -2.5597341   -1.1718197
H     5.7753636   -2.7048370   -0.1822843
H     4.1916963   -2.9940244    0.5208231
H     2.4363940   -1.3563948    1.7092171
H     1.6816895   -1.7544295    0.1597958
C    -3.4566387    1.6648651   -0.1704043
C    -2.3576624    2.4117242    0.3121496
C    -2.0189920    1.8699564    1.5749178
C    -2.9130382    0.8247939    1.8782757
C    -3.8066995    0.6934279    0.7994915
H    -4.6105115   -0.0147262    0.7208399
H    -2.8611817    0.1875901    2.7442479
H    -1.1859814    2.1720613    2.1826530
C    -1.7336906    3.6017141   -0.3737413
C    -1.3193303    3.2573679   -1.8074583
H    -0.9318338    4.1483599   -2.2997536
H    -0.5319862    2.5068950   -1.8236164
H    -2.1599650    2.8940488   -2.3931791
C    -2.8026559    4.7047556   -0.4148521
H    -2.3857428    5.6048916   -0.8653016
H    -3.1450570    4.9563794    0.5879502
H    -3.6661900    4.4015205   -1.0038022
C    -0.5206718    4.1144991    0.3977782
H    -0.7910911    4.4298751    1.4044077
H    -0.1002126    4.9774334   -0.1153807
H     0.2533556    3.3559081    0.4730036
H    -3.9551311    1.8194995   -1.1089995
C    -3.1293973   -1.2399466   -1.2921436
C    -2.1549920   -2.1234646   -0.7722442
C    -0.9096563   -1.7080071   -1.2987019
C    -1.1138089   -0.5996557   -2.1414118
C    -2.4895351   -0.3038015   -2.1399000
H    -2.9714377    0.4907886   -2.6795873
H    -0.3322127   -0.0458679   -2.6298490
H     0.0466049   -2.1421592   -1.0796275
C    -2.4263766   -3.3152563    0.1127762
C    -3.2463246   -4.3144599   -0.7167226
H    -4.2035833   -3.8918942   -1.0158767
H    -3.4418536   -5.2098468   -0.1276333
H    -2.7089556   -4.6119722   -1.6160710
C    -1.1264380   -3.9801662    0.5573433
H    -1.3517599   -4.8468670    1.1762920
H    -0.5159036   -3.2989857    1.1448300
H    -0.5390774   -4.3209679   -0.2932702
C    -3.2368058   -2.9090869    1.3469091
H    -2.6770920   -2.2263327    1.9832658
H    -4.1779347   -2.4385084    1.0745985
H    -3.4663565   -3.7927548    1.9408566
H    -4.1826016   -1.2799089   -1.0871826
  75
P-[(C5H4tBu)2TiCSA]+ -- 2
Ti   -1.6372063   -0.1775896   -0.0064513
O     0.3498637   -0.8613171    0.0990633
S     0.8318030   -0.1212086   -1.1694138
O     1.3807193   -0.9785114   -2.2244268
O    -0.4547495    0.6377902   -1.5688469
C     2.0445473    1.1001214   -0.6521454
C     3.2865408    0.5650304    0.0344452
C     3.4301908    1.0855755    1.4655981
O     2.5357634    1.4976364    2.1757617
C     4.8963235    0.9643695    1.8172045
H     5.2935395    1.9560325    2.0269041
H     5.0283721    0.3677095    2.7188665
C     5.4821835    0.3306098    0.5556944
H     6.5583338    0.4487164    0.4542992
C     4.9902577   -1.1189518    0.5356834
H     5.4927768   -1.7070389   -0.2272902
H     5.1689589   -1.6124947    1.4885400
C     3.4851548   -0.9723803    0.2279133
H     3.2170181   -1.4938030   -0.6838125
H     2.8471369   -1.3560016    1.0184535
C     4.6552439    0.9926198   -0.5782613
C     4.9174035    0.4102009   -1.9586563
H     4.8183690   -0.6691942   -2.0043827
H     5.9297692    0.6642395   -2.2747196
H     4.2311765    0.8346451   -2.6913723
C     4.8228792    2.5068944   -0.6653788
H     4.5514287    3.0293806    0.2477257
H     5.8591337    2.7537297   -0.8933541
H     4.2098946    2.9134627   -1.4685035
H     2.2754176    1.6251656   -1.5730755
H     1.4948458    1.7621516    0.0097627
C    -3.1981663   -1.8766838    0.3832247
C    -2.0746464   -2.5606285   -0.1361614
C    -1.8688126   -2.0694405   -1.4474541
C    -2.8721518   -1.1289985   -1.7481460
C    -3.7014584   -1.0076475   -0.6174417
H    -4.5596480   -0.3692735   -0.5230301
H    -2.9371549   -0.5501051   -2.6535312
H    -1.0488825   -2.3310569   -2.0916207
C    -1.3200678   -3.6708330    0.5522271
C    -0.1020185   -4.1053251   -0.2603263
H     0.4100135   -4.9156377    0.2560601
H    -0.3878036   -4.4725227   -1.2449701
H     0.6027553   -3.2893542   -0.3906472
C    -0.8802452   -3.2596519    1.9600568
H    -0.3817919   -4.0977590    2.4455065
H    -1.7281991   -2.9752558    2.5785641
H    -0.1781016   -2.4302008    1.9288799
C    -2.2917063   -4.8573092    0.6632474
H    -3.1517934   -4.6098159    1.2823907
H    -1.7828613   -5.7080964    1.1150459
H    -2.6537000   -5.1618596   -0.3176152
H    -3.6081747   -1.9968673    1.3693194
C    -3.0890490    0.8913865    1.5277414
C    -2.5966576    1.9163353    0.6927646
C    -1.1893045    1.9611891    0.8911234
C    -0.8326134    0.9979162    1.8478253
C    -2.0044142    0.3054924    2.2211650
H    -2.0703733   -0.5186509    2.9092468
H     0.1715571    0.7892478    2.1706068
H    -0.5134957    2.6156412    0.3731642
C    -3.3866753    2.8645918   -0.1799046
C    -3.0364145    2.6644635   -1.6582426
H    -1.9722485    2.7912524   -1.8420644
H    -3.5721031    3.3933074   -2.2645507
H    -3.3277215    1.6751995   -2.0046999
C    -4.8875448    2.6678191    0.0190534
H    -5.1723727    2.8234147    1.0587552
H    -5.2109942    1.6739292   -0.2771986
H    -5.4340550    3.3883869   -0.5868546
C    -3.0158659    4.2970665    0.2276571
H    -3.2217835    4.4725233    1.2826982
H    -1.9642662    4.5068028    0.0450886
H    -3.6044156    5.0054274   -0.3538808
H    -4.1139442    0.5827956    1.6067563
  75
P-[(C5H4tBu)2TiCSA]+ -- 3
Ti   -1.7385075   -0.0379281    0.0329049
O     0.1672722   -0.9050147    0.1666022
S     0.7175229   -0.2676417   -1.1313206
O     1.1337721   -1.2196350   -2.1652321
O    -0.4677708    0.6459304   -1.5243579
C     2.0870164    0.8094841   -0.6923779
C     3.2450255    0.1782923    0.0486605
C     3.5226138    0.8994850    1.3703047
O     2.7301478    1.5746578    1.9951509
C     4.9543992    0.5815178    1.7343797
H     5.5252342    1.5076879    1.7636052
H     5.0109241    0.1364728    2.7268303
C     5.3767541   -0.3548589    0.6011272
H     6.4528602   -0.4522463    0.4807037
C     4.6348482   -1.6735855    0.8333473
H     5.0016885   -2.4646556    0.1849504
H     4.7510385   -2.0200828    1.8580779
C     3.1707580   -1.3130820    0.5045740
H     2.7862744   -1.9258942   -0.3042625
H     2.4994290   -1.4367089    1.3484243
C     4.6455042    0.2410969   -0.6311433
C     4.7552928   -0.6061691   -1.8896218
H     5.7867632   -0.6048195   -2.2415810
H     4.1379689   -0.1912708   -2.6849467
H     4.4555846   -1.6392879   -1.7506918
C     5.0797919    1.6615005   -0.9806414
H     4.9313003    2.3752368   -0.1746532
H     6.1373809    1.6719627   -1.2414387
H     4.5301150    2.0275306   -1.8464333
H     2.3804716    1.2327966   -1.6465066
H     1.6265472    1.5847115   -0.0895249
C    -3.5603252   -1.4978637    0.3079870
C    -2.5038254   -2.3228645   -0.1441860
C    -2.1512701   -1.8634153   -1.4342545
C    -2.9983484   -0.7932975   -1.7856210
C    -3.8752222   -0.5642163   -0.7099570
H    -4.6423774    0.1859918   -0.6626071
H    -2.9255238   -0.2056477   -2.6847164
H    -1.3382234   -2.2353487   -2.0308364
C    -1.9389935   -3.5107680    0.5941403
C    -0.7394300   -4.1058472   -0.1392915
H    -0.3676099   -4.9688793    0.4103718
H    -1.0083989   -4.4440418   -1.1387939
H     0.0704244   -3.3873903   -0.2275125
C    -1.5302186   -3.1301195    2.0199764
H    -1.1859402   -4.0166113    2.5510042
H    -2.3629887   -2.7110122    2.5793324
H    -0.7140149   -2.4113106    2.0188187
C    -3.0567543   -4.5637358    0.6594114
H    -3.9139862   -4.1999444    1.2224426
H    -2.6866466   -5.4630202    1.1502455
H    -3.3953084   -4.8384674   -0.3385224
H    -4.0572539   -1.5812406    1.2564443
C    -3.0689129    1.4718190    1.2357693
C    -2.0316095    2.2629087    0.6865905
C    -0.8247544    1.8002840    1.2577113
C    -1.1115542    0.7534911    2.1543683
C    -2.5027551    0.5471070    2.1468279
H    -3.0415449   -0.1818601    2.7233613
H    -0.3788747    0.1782585    2.6933173
H     0.1597139    2.1704594    1.0436037
C    -2.2103821    3.4209066   -0.2632218
C    -0.8655101    3.9428617   -0.7628902
H    -0.2391183    4.2893123    0.0571279
H    -1.0269205    4.7849331   -1.4333651
H    -0.3224112    3.1772521   -1.3115076
C    -3.0735633    3.0148986   -1.4610780
H    -3.2372312    3.8784132   -2.1042372
H    -4.0467402    2.6432734   -1.1503984
H    -2.5843244    2.2498631   -2.0615228
C    -2.9247340    4.5344876    0.5173567
H    -3.9086742    4.2148549    0.8547852
H    -2.3459039    4.8353937    1.3893722
H    -3.0527825    5.4077558   -0.1211859
H    -4.1146559    1.5711205    1.0139271
  75
P-[(C5H4tBu)2TiCSA]+ -- 4
Ti   -1.7808266   -0.3244431    0.0211994
O    -0.5908883    1.2008396   -0.8306532
S     0.5786432    1.0380518    0.1703014
O     0.8334212    2.1940390    1.0287806
O     0.1238010   -0.2380473    0.9264500
C     2.0397761    0.6296708   -0.8106336
C     3.3398350    0.6351074   -0.0475513
C     4.0319363    1.9950855    0.0177911
O     3.5359417    3.0761493   -0.2144843
C     5.4806531    1.7131389    0.3653669
H     6.1206117    2.1414564   -0.4035876
H     5.7495084    2.1893869    1.3074171
C     5.5146001    0.1856805    0.4131748
H     6.5045067   -0.2440023    0.2780907
C     4.8075137   -0.2307695    1.7049576
H     4.9325159   -1.2901785    1.9120692
H     5.1964177    0.3112678    2.5641353
C     3.3323086    0.1182159    1.4174798
H     2.6877132   -0.7523129    1.4959982
H     2.9356500    0.8681505    2.0956965
C     4.4922148   -0.2174086   -0.6844757
C     4.2073912   -1.7106347   -0.7355296
H     5.1150470   -2.2395730   -1.0256256
H     3.4513155   -1.9365764   -1.4854323
H     3.8735084   -2.1278147    0.2080640
C     4.8712962    0.2382973   -2.0902461
H     5.0216422    1.3108101   -2.1783955
H     5.7930313   -0.2510168   -2.4023490
H     4.0956843   -0.0402765   -2.8014142
H     1.8206491   -0.3449696   -1.2308644
H     2.0312204    1.3747263   -1.6005755
C    -4.0090216    0.1818565    0.5666383
C    -3.3483380    1.4319113    0.5520798
C    -2.3655107    1.3859428    1.5685830
C    -2.4395847    0.1383625    2.2194916
C    -3.4562360   -0.6121508    1.6017399
H    -3.7583510   -1.6100693    1.8603125
H    -1.7731035   -0.2045370    2.9919651
H    -1.6472780    2.1562814    1.7812726
C    -3.6966813    2.6014837   -0.3344874
C    -3.7465020    2.1795077   -1.8056725
H    -4.0502239    3.0264281   -2.4193679
H    -2.7695520    1.8550119   -2.1577270
H    -4.4609645    1.3770251   -1.9715909
C    -5.0902336    3.0856902    0.0945758
H    -5.3757745    3.9549484   -0.4968145
H    -5.0984269    3.3744135    1.1445594
H    -5.8433900    2.3141311   -0.0528855
C    -2.6995040    3.7448124   -0.1664848
H    -2.6837523    4.1153579    0.8570687
H    -2.9835444    4.5739330   -0.8120158
H    -1.6922514    3.4384415   -0.4342058
H    -4.8106719   -0.1104837   -0.0852200
C    -2.6859021   -2.4068058   -0.5919657
C    -1.2897126   -2.6212320   -0.5198209
C    -0.7008143   -1.7927217   -1.5024343
C    -1.7163244   -1.0949029   -2.1851771
C    -2.9497883   -1.4744141   -1.6236838
H    -3.9194158   -1.1156151   -1.9153481
H    -1.5619589   -0.3474396   -2.9442434
H     0.3532914   -1.6893682   -1.6737057
C    -0.5910027   -3.6085791    0.3817463
C    -1.0010155   -3.4058707    1.8429835
H    -2.0756669   -3.4979848    1.9777875
H    -0.6854543   -2.4317828    2.2116542
H    -0.5218245   -4.1610128    2.4647070
C    -1.0196560   -5.0119297   -0.0717925
H    -0.5108320   -5.7649626    0.5288961
H    -0.7620197   -5.1820589   -1.1161333
H    -2.0920249   -5.1565019    0.0424970
C     0.9246779   -3.4857518    0.2614016
H     1.2649024   -3.6729864   -0.7552798
H     1.2636880   -2.4976697    0.5597746
H     1.4059645   -4.2141917    0.9112161
H    -3.4244307   -2.8844293    0.0241117
  75
P-[(C5H4tBu)2TiCSA]+ -- 5
Ti   -1.6455094   -0.2322388    0.0144826
O     0.3481260   -0.8788455    0.1247683
S     0.8170927   -0.1542955   -1.1590588
O     1.3989496   -1.0244610   -2.1836637
O    -0.4880104    0.5597046   -1.5781099
C     1.9815805    1.1230010   -0.6677197
C     3.2559196    0.6624721    0.0048189
C     3.5242439    1.4620248    1.2861751
O     2.6936153    2.0502476    1.9474398
C     5.0039160    1.3351588    1.5643724
H     5.4604111    2.3223207    1.5208323
H     5.1741648    0.9454179    2.5668732
C     5.4644460    0.4051780    0.4420492
H     6.5353685    0.4261711    0.2561171
C     4.8973480   -0.9789756    0.7702230
H     5.3157754   -1.7504163    0.1297466
H     5.1139608   -1.2636217    1.7975774
C     3.3842716   -0.8052588    0.5202321
H     3.0323583   -1.4948193   -0.2397293
H     2.7799646   -0.9706218    1.4072157
C     4.5968784    0.8591218   -0.7618862
C     4.7418393   -0.0212188   -1.9937691
H     4.5739886   -1.0749198   -1.8007544
H     5.7472285    0.0859912   -2.4007943
H     4.0397189    0.2834640   -2.7679194
C     4.8372439    2.3052541   -1.1860002
H     4.6400496    3.0299725   -0.4005801
H     5.8723370    2.4319768   -1.5008217
H     4.2072568    2.5653887   -2.0350671
H     2.1700470    1.6595842   -1.5913568
H     1.4092527    1.7603244    0.0003823
C    -3.2054634   -1.9260473    0.4372099
C    -2.0719200   -2.6188121   -0.0468033
C    -1.8526189   -2.1672620   -1.3705002
C    -2.8571367   -1.2414537   -1.7117336
C    -3.6995741   -1.0891621   -0.5946569
H    -4.5605477   -0.4507582   -0.5286751
H    -2.9160365   -0.6910556   -2.6354709
H    -1.0240689   -2.4452053   -1.9965557
C    -1.3212464   -3.7028154    0.6867193
C    -0.0845356   -4.1502812   -0.0889144
H     0.4213918   -4.9431148    0.4592257
H    -0.3471228   -4.5447804   -1.0692086
H     0.6175346   -3.3330421   -0.2258771
C    -0.9098413   -3.2467222    2.0890056
H    -0.4154308   -4.0662669    2.6086038
H    -1.7699924   -2.9491503    2.6836592
H    -0.2112990   -2.4143909    2.0455646
C    -2.2851896   -4.8937641    0.8152083
H    -3.1606019   -4.6348121    1.4076675
H    -1.7788137   -5.7247452    1.3049291
H    -2.6230453   -5.2331805   -0.1628345
H    -3.6284833   -2.0204349    1.4204742
C    -3.0988768    0.8474183    1.5388278
C    -2.6167637    1.8681446    0.6940987
C    -1.2093327    1.9262918    0.8884844
C    -0.8430132    0.9761111    1.8538326
C    -2.0082567    0.2777013    2.2367777
H    -2.0673178   -0.5394556    2.9334193
H     0.1619854    0.7740208    2.1787059
H    -0.5421202    2.5873864    0.3676909
C    -3.4141049    2.8065614   -0.1806494
C    -3.0944830    4.2402894    0.2655552
H    -3.3332633    4.3867986    1.3180325
H    -3.6862543    4.9458192   -0.3163769
H    -2.0443460    4.4815189    0.1172045
C    -3.0181403    2.6418708   -1.6512438
H    -3.5703468    3.3542109   -2.2629051
H    -3.2540047    1.6443701   -2.0172697
H    -1.9565261    2.8186866   -1.8051616
C    -4.9131116    2.5660848   -0.0223979
H    -5.4632094    3.2757760   -0.6376944
H    -5.2019224    1.5662180   -0.3335464
H    -5.2300966    2.7063740    1.0098804
H    -4.1212120    0.5315312    1.6219867
  75
P-[(C5H4tBu)2TiCSA]+ -- 6
Ti    1.6247632    0.1184268   -0.0536846
O    -0.3420965    0.8701392    0.0821705
S    -0.8690765    0.1214532   -1.1621015
O    -1.3618132    0.9785574   -2.2453324
O     0.3689077   -0.7258518   -1.5372285
C    -2.1618529   -1.0221984   -0.6462816
C    -3.3526375   -0.4133342    0.0657141
C    -3.3594418   -0.6777769    1.5689477
O    -2.4026045   -0.9653365    2.2585853
C    -4.7943238   -0.5209376    2.0231327
H    -5.1338270   -1.4611404    2.4539898
H    -4.8723794    0.2358358    2.8025101
C    -5.5092608   -0.1545122    0.7231992
H    -6.5834444   -0.3226555    0.7404113
C    -5.0895545    1.2790891    0.3887440
H    -5.6810866    1.6959188   -0.4218545
H    -5.2111782    1.9387536    1.2451923
C    -3.6100359    1.1215216   -0.0207367
H    -3.4366077    1.4637754   -1.0345346
H    -2.9281238    1.6697795    0.6235365
C    -4.7481519   -0.9934352   -0.3374349
C    -5.1544675   -0.6857974   -1.7709242
H    -4.5484737   -1.2538596   -2.4748841
H    -5.0689825    0.3625897   -2.0359701
H    -6.1923179   -0.9810234   -1.9243610
C    -4.8505263   -2.5015934   -0.1318348
H    -4.5048230   -2.8350689    0.8428502
H    -5.8853468   -2.8230001   -0.2440375
H    -4.2639652   -3.0280733   -0.8831111
H    -2.4415589   -1.4918769   -1.5835029
H    -1.6586676   -1.7458147   -0.0145395
C     3.3181950    1.7178513    0.1627134
C     2.1983855    2.4611137   -0.2755413
C     1.8547634    1.9642894   -1.5563153
C     2.7673553    0.9552417   -1.9172275
C     3.6772944    0.7981631   -0.8549347
H     4.4958391    0.1042235   -0.8152961
H     2.7191555    0.3559509   -2.8103398
H     1.0030001    2.2684158   -2.1369490
C     1.5623335    3.6165336    0.4582690
C     2.6042243    4.7457071    0.4973011
H     2.1789616    5.6215438    0.9861019
H     3.4926362    4.4480862    1.0510487
H     2.9090114    5.0342856   -0.5075962
C     0.3152225    4.1176844   -0.2662575
H    -0.1111586    4.9563911    0.2812624
H    -0.4417550    3.3421134   -0.3397429
H     0.5484063    4.4661046   -1.2712678
C     1.1980691    3.2313803    1.8949121
H     0.4518841    2.4403921    1.9159688
H     0.7771479    4.0951499    2.4078321
H     2.0692584    2.9048708    2.4571319
H     3.8182653    1.8309211    1.1068591
C     3.1201270   -0.9886479    1.4172035
C     2.4845432   -2.0126558    0.6858560
C     1.0981501   -1.9306119    0.9926068
C     0.8954888   -0.8909624    1.9141366
C     2.1446752   -0.2812951    2.1580599
H     2.3329194    0.5683050    2.7894223
H    -0.0625619   -0.5772503    2.2867646
H     0.3315363   -2.5531927    0.5704193
C     3.1308942   -3.0771849   -0.1689897
C     2.7863893   -4.4353619    0.4599393
H     3.1384086   -4.4911550    1.4890885
H     3.2650304   -5.2344535   -0.1048539
H     1.7138568   -4.6170524    0.4565278
C     2.5854289   -3.0367795   -1.5991620
H     2.8321726   -2.0984843   -2.0931651
H     1.5054328   -3.1565116   -1.6227310
H     3.0273061   -3.8427126   -2.1837314
C     4.6494289   -2.9209047   -0.1993820
H     4.9534378   -1.9785140   -0.6478445
H     5.0770132   -2.9779599    0.8002605
H     5.0850820   -3.7233737   -0.7920709
H     4.1687453   -0.7600003    1.3961833
  75
M-[(C5H4tBu)2TiCSA]+
Ti    1.6192601   -0.2590547   -0.0273467
O     0.5622206    1.4274535   -0.7373061
S    -0.6104987    1.2885557    0.2629336
O    -0.8052043    2.4554558    1.1284041
O    -0.2155848   -0.0078861    0.9991940
C    -2.0858323    0.9970394   -0.7382379
C    -3.3383022    0.5799210   -0.0019354
C    -3.5604144   -0.9257115    0.0779418
O    -2.7300309   -1.7973111   -0.0838217
C    -5.0340768   -1.1274700    0.3564755
H    -5.4625551   -1.7377906   -0.4366910
H    -5.1792076   -1.6686370    1.2907092
C    -5.5608322    0.3068878    0.3813742
H    -6.6313902    0.3935975    0.2088540
C    -5.0697531    0.9256246    1.6919978
H    -5.5351568    1.8888108    1.8851368
H    -5.2947168    0.2858946    2.5428938
C    -3.5515824    1.0740593    1.4572358
H    -3.2287664    2.1059923    1.5400142
H    -2.9526963    0.4978458    2.1590677
C    -4.6828783    1.0150969   -0.6854278
C    -4.8910052    2.5208607   -0.7472414
H    -4.7227641    3.0272682    0.1973415
H    -5.9156458    2.7300499   -1.0547119
H    -4.2329175    2.9738656   -1.4870675
C    -4.8442255    0.4575098   -2.0961526
H    -4.6475974   -0.6088509   -2.1722254
H    -5.8596200    0.6310546   -2.4510551
H    -4.1674840    0.9614827   -2.7844257
H    -2.2120457    1.9525588   -1.2369929
H    -1.7802705    0.2509424   -1.4628775
C     3.9067610    0.0726637    0.3390873
C     3.3476556    1.3635982    0.4860103
C     2.4549322    1.2997869    1.5817303
C     2.4929715    0.0024358    2.1282777
C     3.3923636   -0.7623367    1.3625904
H     3.6424432   -1.7955524    1.5168610
H     1.8771910   -0.3553801    2.9361701
H     1.8122408    2.0954944    1.9128864
C     3.7265864    2.5855175   -0.3133253
C     2.8220519    3.7711706    0.0134626
H     2.8830531    4.0453096    1.0655644
H     3.1324687    4.6370507   -0.5691905
H     1.7836450    3.5584277   -0.2242063
C     3.6787755    2.3046800   -1.8170344
H     3.9990536    3.1899842   -2.3649135
H     4.3384695    1.4863937   -2.0959172
H     2.6688365    2.0631123   -2.1419428
C     5.1701552    2.9360634    0.0829260
H     5.2484511    3.1239739    1.1528982
H     5.8594848    2.1334053   -0.1730134
H     5.4884980    3.8361656   -0.4422279
H     4.6122696   -0.2245820   -0.4150721
C     2.3757016   -1.1421935   -2.0256268
C     0.9914579   -0.9148438   -2.1789615
C     0.3140912   -1.7622695   -1.2868715
C     1.2675964   -2.5698575   -0.6070765
C     2.5384821   -2.1762712   -1.0739617
H     3.4798628   -2.5752222   -0.7463665
C     0.9395166   -3.6905092    0.3508424
C     2.1940529   -4.4685287    0.7391450
H     2.9162734   -3.8476828    1.2630892
H     1.9221535   -5.2890263    1.4013388
H     2.6838854   -4.8964761   -0.1345506
C    -0.0303965   -4.6403247   -0.3661670
H    -0.9696086   -4.1473203   -0.6053196
H    -0.2532555   -5.4908204    0.2772206
H     0.4030644   -5.0205331   -1.2903091
C     0.2620187   -3.1463076    1.6121519
H     0.9339279   -2.5001184    2.1748193
H    -0.6349866   -2.5825234    1.3738259
H    -0.0182953   -3.9731591    2.2641536
H    -0.7474404   -1.7822557   -1.1128305
H     0.5372418   -0.1616687   -2.7980090
H     3.1713687   -0.6279320   -2.5347908
  105
K17a
Ti   -1.7432626   -1.1285933    0.2521373
O     0.0907091   -1.3665315   -0.4725593
S     1.5542612   -0.9634960   -0.0518399
O     1.5969363   -0.3429922    1.2813472
O     2.1480813   -0.2180681   -1.1843386
C     2.3664830   -2.5970299   -0.0258433
C     3.6834237   -2.7014597    0.6921198
C     3.5827262   -2.7334425    2.2137814
O     2.5926799   -2.9772354    2.8656568
C     4.9991604   -2.5397629    2.7285439
H     5.0619641   -1.6032692    3.2802912
H     5.2645684   -3.3368878    3.4219169
C     5.8159781   -2.5282179    1.4332880
H     6.8114092   -2.1010706    1.5389841
C     5.7874680   -3.9545262    0.8812069
H     6.4877916   -4.0825528    0.0592765
H     6.0516171   -4.6879009    1.6411132
C     4.3279342   -4.1001549    0.4089781
H     3.7843881   -4.8899990    0.9248686
H     4.2624139   -4.3148553   -0.6559050
C     4.8948000   -1.7436592    0.4585994
C     5.3825999   -1.7203066   -0.9829900
H     6.3111888   -1.1527989   -1.0501720
H     5.5727140   -2.7037081   -1.4035184
H     4.6493273   -1.2226118   -1.6141119
C     4.7052743   -0.2962489    0.9074797
H     4.1564655    0.2728861    0.1652735
H     5.6840958    0.1705065    1.0261860
H     4.1635844   -0.1916155    1.8409197
H     2.4528676   -2.8616945   -1.0762673
H     1.6554443   -3.2725473    0.4433295
O    -1.5469391    0.7601000    0.5415480
S    -1.4629064    2.2323179   -0.0491448
O    -1.0176748    3.1092676    1.0473094
O    -2.7231629    2.5752550   -0.7351859
C    -0.0924606    2.0851252   -1.2372019
C    -0.0145280    3.1981430   -2.2468435
C    -0.8042816    2.9426502   -3.5241547
O    -1.6207623    2.0714799   -3.7221740
C    -0.2697643    3.9312282   -4.5522619
H     0.0421112    3.3851738   -5.4407648
C     0.8803768    4.5994199   -3.7957240
H     1.6422431    5.0389252   -4.4380867
C     0.2453202    5.5699727   -2.7992208
H     0.9904138    6.2050810   -2.3251099
H    -0.4710924    6.2310550   -3.2844829
C    -0.4243142    4.6236862   -1.7819708
H    -0.0724150    4.7878795   -0.7676713
H    -1.5054646    4.7232016   -1.7495631
C     1.3977495    3.4559838   -2.8803347
C     2.4495278    3.8958506   -1.8738257
H     2.7800751    3.0517738   -1.2708603
H     3.3250051    4.2770543   -2.4010771
H     2.1096981    4.6707753   -1.1944941
C     1.9506776    2.2553223   -3.6419867
H     2.8424324    2.5460921   -4.1982836
H     2.2325821    1.4637278   -2.9534146
H     1.2483066    1.8249502   -4.3521280
H    -1.0502540    4.6250318   -4.8645440
H    -0.2132864    1.1226447   -1.7187719
H     0.7871186    2.0386988   -0.6040065
C    -1.8812705   -2.9717799    1.6996291
C    -0.7288752   -2.2749333    2.1024499
C    -1.1289213   -1.0348695    2.6185052
C    -2.5403112   -0.9570906    2.5911663
C    -2.9965373   -2.1568082    2.0047551
H    -4.0257233   -2.4322420    1.8594866
C    -3.4069840    0.1108309    3.2150592
C    -4.4827378    0.6087927    2.2492955
H    -5.1362427   -0.1999465    1.9230249
H    -4.0475585    1.0786162    1.3722921
H    -5.1108590    1.3482596    2.7448757
C    -4.0910315   -0.5363887    4.4305239
H    -3.3543350   -0.9218892    5.1340583
H    -4.7389437   -1.3613324    4.1364009
H    -4.7019752    0.2013034    4.9509735
C    -2.5711982    1.2916348    3.7007273
H    -1.8488912    0.9798657    4.4544073
H    -3.2213379    2.0351148    4.1605571
H    -2.0340091    1.7765989    2.8926391
H    -0.4554671   -0.2555491    2.9209596
H     0.2890599   -2.6111960    2.0356743
H    -1.9119870   -3.9583422    1.2714606
C    -3.8649428   -1.4294183   -0.6887455
C    -3.2965659   -0.3656481   -1.4064607
C    -2.2170947   -0.8743846   -2.1450151
C    -2.1334297   -2.2708294   -1.9372892
C    -3.1423648   -2.6029558   -1.0126129
H    -3.3636273   -3.5901857   -0.6468330
C    -1.2687162   -3.2515754   -2.6878425
C    -0.6972163   -4.3169375   -1.7534763
H    -0.0722281   -3.8675120   -0.9889780
H    -0.0934579   -5.0278701   -2.3170266
H    -1.4850081   -4.8839608   -1.2594344
C    -2.1806199   -3.9359486   -3.7197622
H    -1.6034796   -4.6389299   -4.3210210
H    -2.9878627   -4.4853836   -3.2371379
H    -2.6276858   -3.2044707   -4.3909920
C    -0.1363129   -2.5481660   -3.4329396
H    -0.5243895   -1.8637905   -4.1856340
H     0.4980990   -1.9800739   -2.7611790
H     0.4774230   -3.2846019   -3.9510637
H    -1.5752137   -0.2800959   -2.7683423
H    -3.5810716    0.6696789   -1.3616349
H    -4.7237021   -1.3660931   -0.0468620
  105
K18a
Ti   -1.9576003   -0.2831573    1.1161839
O     1.6826731    1.6844340    0.2843969
S     1.2783739    0.2749724    0.4794813
O     1.6451291   -0.3542622    1.7680924
O    -0.2621630    0.1355805    0.2265658
C     1.8954084   -0.7182335   -0.9072315
C     3.3877096   -0.9093674   -1.0254497
C     3.8203273   -0.9511056   -2.4979403
O     3.2018535   -0.5118057   -3.4451252
C     5.1791944   -1.6169158   -2.5290882
H     5.1177134   -2.5280335   -3.1224260
H     5.9112158   -0.9690623   -3.0101960
C     5.4451453   -1.8716742   -1.0472300
H     6.2059583   -2.6246556   -0.8520166
C     5.7213702   -0.5025305   -0.4182304
H     6.0994447   -0.5932737    0.5970870
H     6.4647072    0.0528798   -0.9873088
C     4.3363686    0.1791725   -0.4405350
H     4.0097931    0.4475036    0.5583320
H     4.3103143    1.0908537   -1.0323770
C     4.0369036   -2.2274026   -0.4991497
C     4.0036756   -2.3980614    1.0114081
H     4.6207945   -3.2523717    1.2929146
H     2.9901164   -2.5906200    1.3543343
H     4.3617199   -1.5327197    1.5580387
C     3.4328222   -3.4820777   -1.1225739
H     3.3117500   -3.4241141   -2.2013589
H     4.0601194   -4.3462860   -0.9055380
H     2.4500685   -3.6857316   -0.6987831
H     1.3784285   -1.6692414   -0.8146403
H     1.5028566   -0.2081530   -1.7849435
C    -3.2823952    1.5456486    2.1023942
C    -2.0521882    2.1957087    1.8420286
C    -1.0722625    1.4917945    2.5730927
C    -1.6819959    0.4443943    3.2813645
C    -3.0694640    0.4779918    2.9917252
H    -3.8284101   -0.1665914    3.3945429
H    -1.1778149   -0.2158662    3.9557741
H    -0.0187613    1.7037489    2.5824164
C    -1.8365960    3.4679494    1.0497271
C    -1.4945324    3.1949613   -0.4194170
H    -1.3220041    4.1445235   -0.9280502
H    -0.5956672    2.5937476   -0.5056109
H    -2.3078684    2.6825037   -0.9201295
C    -3.1067402    4.3204853    1.1092617
H    -2.9335756    5.2722387    0.6075037
H    -3.3961451    4.5320403    2.1387655
H    -3.9371731    3.8293175    0.6090283
C    -0.6809889    4.2546413    1.6772298
H    -0.8593823    4.4511094    2.7344469
H    -0.5731962    5.2133679    1.1707467
H     0.2627601    3.7233662    1.5785069
H    -4.2322051    1.8079646    1.6716294
C    -3.0794259   -2.3260409    1.8185166
C    -1.7568709   -2.4804446    2.3173695
C    -0.9026065   -2.4391398    1.1979849
C    -1.6802633   -2.3315279    0.0242442
C    -3.0291070   -2.2861054    0.4151927
H    -3.8824774   -2.1792017   -0.2289193
H    -1.3010727   -2.2378491   -0.9792053
H     0.1711791   -2.4699438    1.2416159
C    -1.3703862   -2.9900236    3.6885099
C    -1.4440496   -4.5259900    3.5671999
H    -2.4506949   -4.8523592    3.3104482
H    -1.1687009   -4.9866438    4.5162494
H    -0.7625154   -4.8917880    2.8011314
C     0.0628328   -2.6193697    4.0695788
H     0.2959881   -3.0250276    5.0533457
H     0.2257616   -1.5468089    4.1001894
H     0.7816792   -3.0341924    3.3662247
C    -2.3466128   -2.5691518    4.7868698
H    -2.3414900   -1.5000322    4.9712749
H    -3.3667963   -2.8635915    4.5489733
H    -2.0739315   -3.0614610    5.7194487
H    -3.9800539   -2.2919808    2.4054822
H    -4.3188460    1.2935266   -5.2672651
H    -3.5567273   -0.9761042   -5.2911186
H    -3.7740414    0.6445211   -3.1223260
C    -5.3543213    0.9903997   -5.4163046
H    -5.5395049    0.9882800   -6.4906869
C    -4.5657169   -1.3426987   -5.4763078
H    -4.7018127   -1.3888508   -6.5564993
H    -3.7004862   -1.0087541   -2.4960538
C    -4.3283954   -0.1286645   -2.5989842
H    -5.9849403    1.7555115   -4.9757429
H    -4.6129765   -2.3599692   -5.0953867
C    -5.5957242   -0.4037979   -4.8570066
C    -5.6223198   -0.4666025   -3.2915410
H    -6.6017154    1.4260464   -2.8730450
C    -6.8838085    0.3811616   -2.9623892
C    -7.0643616   -0.8881373   -4.9959117
C    -6.0718180   -1.9087769   -3.0965620
H    -7.4110430   -0.9838873   -6.0231483
O    -5.6745877   -2.6898628   -2.2568143
H    -8.0341124    1.0451497   -4.7038264
C    -7.8350383    0.1299532   -4.1514568
H    -6.7181318   -3.0563005   -4.7810520
C    -7.0655910   -2.1986966   -4.2070370
H    -7.3093080    0.0899029   -2.0062426
H    -8.7977442   -0.2652434   -3.8324934
H    -8.0389106   -2.4637036   -3.7948892
O    -3.0129676    0.3336127   -0.4198235
S    -4.4890811    0.5314542   -0.9111751
O    -4.7984182    1.9765756   -1.0041239
O    -5.4168538   -0.2880548   -0.1024817
  30
CSA-
H   -13.3799968    1.6838495   -5.4231165
H   -13.3044049   -0.3253524   -6.7138200
H   -11.3409794    0.6208799   -5.2223817
C   -14.0132351    1.2325539   -4.6604230
H   -15.0472710    1.4597694   -4.9233533
C   -13.9987676   -0.8130329   -6.0304553
H   -15.0079036   -0.6064155   -6.3879764
H   -10.8872122   -1.0775404   -5.3738228
C   -11.2004975   -0.3073705   -4.6730680
H   -13.7930408    1.7294657   -3.7214488
H   -13.8312559   -1.8838779   -6.1163330
C   -13.8158777   -0.2749547   -4.6155479
C   -12.4639140   -0.7201097   -3.9589378
H   -12.3065378    0.7686247   -2.3938853
C   -12.6671634   -0.2504305   -2.4868895
C   -14.6927768   -0.9829025   -3.5490852
C   -12.6944739   -2.2226581   -3.8945365
H   -15.7659514   -0.8894922   -3.7110179
O   -11.8874103   -3.1057775   -4.0964650
H   -14.6402886    0.5928109   -2.0411459
C   -14.1842866   -0.3750870   -2.2399196
H   -14.6207850   -3.0274494   -4.3707638
C   -14.1727333   -2.4190705   -3.5863326
H   -12.0647845   -0.8467781   -1.8083216
H   -14.4144167   -1.0162061   -1.3897093
H   -14.3037692   -2.9591535   -2.6486456
O    -8.5988551    0.0915568   -4.6481353
S    -9.7126456    0.0195480   -3.6421253
O    -9.9703196    1.3353382   -2.9624863
O    -9.5786455   -1.1256376   -2.6853509
  105
(TS1)
Ti   -2.0722110   -1.2665366    0.2698148
O    -0.0642193   -1.3432173    0.0117702
S     1.3121319   -0.9233999    0.6278595
O     1.4338935   -1.2822637    2.0522074
O     1.5964704    0.4851853    0.2944042
C     2.4514341   -1.9555380   -0.3452585
C     3.8522762   -2.1365601    0.1934214
C     3.9818926   -3.0378768    1.4163349
O     3.1595466   -3.8355416    1.8149928
C     5.3984567   -2.8434359    1.9397986
H     5.3597586   -2.3834074    2.9332934
H     5.9043093   -3.8092356    2.0454169
C     6.0130219   -1.9185356    0.8731581
H     6.9225741   -1.4044216    1.1972655
C     6.1662250   -2.7630168   -0.4029772
H     6.7499547   -2.2402257   -1.1654187
H     6.6678380   -3.7138511   -0.1986108
C     4.6961056   -2.9599574   -0.8520031
H     4.3836094   -4.0095129   -0.8626899
H     4.5136634   -2.5577642   -1.8535126
C     4.8277734   -0.9625699    0.5344974
C     5.0897582   -0.0302410   -0.6482857
H     5.8849871    0.6786029   -0.3890292
H     5.3898199   -0.5488530   -1.5615214
H     4.1856725    0.5491924   -0.8671382
C     4.4414274   -0.0983635    1.7427349
H     3.6971644    0.6490379    1.4603881
H     5.3341602    0.4284538    2.1008224
H     4.0237405   -0.6713925    2.5733482
H     2.4662401   -1.4927247   -1.3380192
H     1.9775833   -2.9399134   -0.4161222
O    -2.1101517    0.7050511    0.0664314
S    -2.1001298    1.9401662   -0.9073811
O    -3.0908175    2.9147398   -0.4052367
O    -2.2373328    1.5531330   -2.3223017
C    -0.4343109    2.5859321   -0.6151670
C     0.0854328    3.5305598   -1.6757787
C     0.7626637    2.8410004   -2.8608368
O     0.6994549    1.6695876   -3.1627966
C     1.6157353    3.9045308   -3.5473071
H     2.6499765    3.5493302   -3.6071464
C     1.4268778    5.1181567   -2.6233892
H     2.2261915    5.8628983   -2.6867354
C     0.0143018    5.6641614   -2.8959426
H    -0.1498748    6.6231111   -2.3964753
H    -0.1542825    5.8196889   -3.9659371
C    -0.9029759    4.5545009   -2.3120774
H    -1.5766737    4.9378615   -1.5405201
H    -1.5277648    4.0758467   -3.0714014
C     1.2709437    4.4584610   -1.2195058
C     0.8957556    5.4484313   -0.1176335
H     0.8183223    4.9394858    0.8492724
H     1.6851628    6.2040052   -0.0256291
H    -0.0470677    5.9682203   -0.2981915
C     2.5029270    3.6731664   -0.7561998
H     3.3478177    4.3561086   -0.6107302
H     2.3017824    3.1755320    0.1982996
H     2.8137152    2.8933885   -1.4573041
H     1.2704897    4.0741495   -4.5738198
H     0.2085872    1.7059055   -0.5378242
H    -0.4943402    3.0684347    0.3671241
C    -2.4479358   -2.7835334    2.0434444
C    -1.3942412   -1.9475272    2.4608715
C    -1.8998848   -0.6330402    2.5940474
C    -3.2971037   -0.6558623    2.3206221
C    -3.6203438   -1.9859113    1.9554908
H    -4.6064437   -2.3515125    1.7069120
C    -4.3140662    0.4419155    2.5508171
C    -5.2571722    0.6020144    1.3492101
H    -5.7890044   -0.3309423    1.1329517
H    -4.7088889    0.9168980    0.4576773
H    -6.0098144    1.3660707    1.5729932
C    -5.1484161    0.0043662    3.7758987
H    -4.5082125   -0.1491549    4.6514026
H    -5.6874005   -0.9278090    3.5758976
H    -5.8834019    0.7810693    4.0159684
C    -3.6359928    1.7773023    2.8702559
H    -3.0227403    1.7000298    3.7749488
H    -4.4019276    2.5398639    3.0486038
H    -3.0107470    2.1137098    2.0403095
H    -1.3150205    0.2408376    2.8468221
H    -0.3664118   -2.2422040    2.6016400
H    -2.3793880   -3.8467348    1.8634842
C    -3.9721084   -2.0171482   -0.9232337
C    -3.3149434   -1.0979444   -1.7633252
C    -2.0549211   -1.6385218   -2.1119356
C    -1.9525886   -2.9397692   -1.5413450
C    -3.1277585   -3.1509118   -0.7812955
H    -3.3720272   -4.0471472   -0.2285409
C    -0.9105838   -4.0006612   -1.8217793
C    -0.3669583   -4.6166041   -0.5224564
H     0.0773624   -3.8619975    0.1316340
H     0.3944011   -5.3691050   -0.7560959
H    -1.1650156   -5.1183029    0.0356335
C    -1.6176593   -5.1157432   -2.6242010
H    -0.8901289   -5.8881304   -2.8990114
H    -2.4111216   -5.5866737   -2.0348409
H    -2.0605477   -4.7151805   -3.5422768
C     0.2188737   -3.4311346   -2.6856283
H    -0.1534427   -3.1643129   -3.6807674
H     0.6500991   -2.5346971   -2.2386004
H     1.0104302   -4.1780157   -2.8106390
H    -1.3025925   -1.1283533   -2.6976905
H    -3.6856788   -0.1306211   -2.0613133
H    -4.9589376   -1.8953902   -0.5018963
  105
(TS2)
Ti   -1.4835000    1.3283181   -0.5308968
O     0.2068055    1.3819434    0.5266555
S     1.4631786    0.5716564    0.9759130
O     1.0789007   -0.8192654    1.2668356
O     2.1194910    1.3297327    2.0529516
C     2.5368369    0.5580024   -0.5146379
C     4.0401151    0.6582461   -0.3421814
C     4.7021908   -0.1165487    0.7877861
O     4.2251085   -1.0388737    1.4132715
C     6.1222383    0.4243538    0.8991674
H     6.2540321    0.8936149    1.8801376
H     6.8488681   -0.3922765    0.8277079
C     6.1850163    1.4273192   -0.2652968
H     6.9950935    2.1582686   -0.1853274
C     6.1903685    0.5948652   -1.5598488
H     6.3998997    1.2135712   -2.4367059
H     6.9464920   -0.1952241   -1.5267274
C     4.7495669    0.0259058   -1.5969569
H     4.7112619   -1.0675985   -1.5490455
H     4.2096514    0.3267326   -2.5007779
C     4.7562663    2.0505029   -0.2530532
C     4.4765599    2.9622335   -1.4491405
H     3.4577667    3.3638776   -1.3946293
H     5.1582718    3.8201839   -1.4191669
H     4.5942832    2.4765416   -2.4197718
C     4.4817609    2.8592667    1.0175450
H     3.4754095    3.2863800    0.9946326
H     5.2010610    3.6850699    1.0766067
H     4.5517098    2.2712798    1.9339207
H     2.1984817    1.3878327   -1.1397230
H     2.2599692   -0.3805790   -1.0080009
O    -1.5966015   -0.6229083   -0.5136632
S    -1.1828177   -1.9339495   -1.2789284
O     0.1032269   -1.7771113   -1.9847276
O    -2.3269890   -2.3759621   -2.0996056
C    -0.9843704   -3.0325080    0.1460395
C    -0.4250386   -4.4198151   -0.0958427
C    -1.0063558   -5.4043966    0.9354004
O    -2.0281677   -5.2571709    1.5723249
C    -0.0750803   -6.6034156    0.9777845
H     0.3467590   -6.6933884    1.9852511
C     0.9630367   -6.2299432   -0.0875069
H     1.9050790   -6.7808517   -0.0135252
C     0.2505812   -6.3501698   -1.4489795
H     0.9565837   -6.2810782   -2.2807320
H    -0.2711700   -7.3078059   -1.5404418
C    -0.7309270   -5.1444393   -1.4442321
H    -0.5347510   -4.4659838   -2.2783912
H    -1.7824457   -5.4409090   -1.5112956
C     1.1055674   -4.6893160    0.0983511
C     2.0201645   -4.0470664   -0.9429908
H     2.0697268   -2.9663045   -0.7845362
H     3.0320054   -4.4551246   -0.8274955
H     1.6982490   -4.2162651   -1.9721968
C     1.6124875   -4.2767697    1.4861988
H     1.7759906   -3.1952735    1.5224539
H     0.9271923   -4.5356317    2.3001724
H     2.5739144   -4.7622883    1.6902930
H    -0.6266912   -7.5270891    0.7702119
H    -1.9914412   -3.1013523    0.5751227
H    -0.3478637   -2.4707473    0.8346008
C    -0.0622028    2.5147042   -2.0136037
C    -0.1809732    1.1802023   -2.4614045
C    -1.5140903    0.9996823   -2.9165417
C    -2.2210809    2.2175804   -2.7737315
C    -1.3148124    3.1411548   -2.1681119
H    -1.5216896    4.1734900   -1.9255679
C    -3.5134667    2.5759496   -3.4849259
C    -4.2396421    3.7776466   -2.8634966
H    -3.5805574    4.6489237   -2.7900451
H    -4.6470178    3.5711691   -1.8716761
H    -5.0789326    4.0585654   -3.5081896
C    -3.0667860    2.9942180   -4.9085629
H    -2.5449801    2.1739045   -5.4118454
H    -2.3961163    3.8592862   -4.8691679
H    -3.9462821    3.2650241   -5.5039797
C    -4.4602898    1.3762982   -3.6227379
H    -4.7676860    0.9643447   -2.6574924
H    -3.9962078    0.5681626   -4.1964240
H    -5.3635574    1.6856411   -4.1590494
H    -1.9159922    0.0783183   -3.3178990
H     0.5718817    0.4087285   -2.4555402
H     0.8042663    2.9823511   -1.5666218
C    -2.9150634    2.9934062    0.2983779
C    -3.7017598    1.8678212   -0.0797932
C    -3.4629251    0.8427563    0.8613331
C    -2.5382653    1.3047852    1.8253799
C    -2.1807034    2.6290290    1.4466479
H    -1.4489852    3.2528793    1.9424220
C    -2.2167476    0.6106334    3.1303828
C    -1.0359519    1.2693019    3.8502343
H    -1.2552289    2.3125642    4.1033039
H    -0.1260850    1.2440644    3.2461052
H    -0.8371857    0.7354430    4.7858085
C    -3.4772073    0.7638889    4.0115709
H    -3.7226684    1.8207591    4.1645681
H    -4.3409688    0.2719126    3.5514386
H    -3.2986016    0.3045391    4.9908231
C    -1.9345769   -0.8813205    2.9223070
H    -1.7938678   -1.3685970    3.8936913
H    -2.7659120   -1.3821993    2.4154493
H    -1.0283044   -1.0177124    2.3300278
H    -3.9006390   -0.1453267    0.8218218
H    -4.4058503    1.8104724   -0.8932874
H    -2.9046260    3.9628451   -0.1747706
  75
(TS3)
Ti    1.4466079   -0.0013848   -0.0892596
O    -0.5562867    0.4219619    0.3982715
S    -1.0593669    0.5410416   -1.0535573
O    -1.6856004    1.8106000   -1.4078533
O     0.2362447    0.2258026   -1.8257326
C    -2.2981585   -0.7417756   -1.3628486
C    -3.3950824   -0.8325220   -0.3091419
C    -3.2018366   -2.0035952    0.6504995
O    -2.1644259   -2.6018849    0.8494413
C    -4.5600764   -2.2884534    1.2671600
H    -4.8371384   -3.3276627    1.0599731
H    -4.5219264   -2.1773277    2.3568512
C    -5.4569523   -1.2532594    0.5674378
H    -6.5218219   -1.5011045    0.5753080
C    -5.1070666    0.1110308    1.1834261
H    -5.8004597    0.8906715    0.8581112
H    -5.1393726    0.0779175    2.2761867
C    -3.6726912    0.3749589    0.6502556
H    -3.6131807    1.3146102    0.0970745
H    -2.9282260    0.4208282    1.4498240
C    -4.8298838   -1.1533463   -0.8561314
C    -5.4202290   -0.0356938   -1.7142885
H    -6.4927703   -0.2124284   -1.8540252
H    -4.9610689   -0.0277783   -2.7091223
H    -5.2978568    0.9597494   -1.2834726
C    -4.8893307   -2.4587598   -1.6545275
H    -4.4418341   -3.3116753   -1.1359986
H    -5.9325245   -2.7101073   -1.8747125
H    -4.3708281   -2.3476365   -2.6136247
H    -2.6951340   -0.4587036   -2.3443585
H    -1.7716122   -1.6941485   -1.4541161
C     2.0278867    1.7950855    1.4274225
C     1.5953641    2.5318771    0.2836487
C     2.3954285    2.1023004   -0.8000844
C     3.3746434    1.1885854   -0.3164031
C     3.1614241    1.0333862    1.0798862
H     3.7499995    0.4481615    1.7662261
H     4.1698372    0.7560589   -0.9052414
H     2.2977025    2.4215541   -1.8293148
C     0.7164579    3.7620008    0.3329872
C    -0.5439300    3.5780950    1.1892943
H    -1.0354761    4.5495088    1.3079433
H    -1.2538365    2.8914833    0.7294873
H    -0.2986923    3.2065299    2.1895847
C     1.6070701    4.8300307    1.0198549
H     1.0665324    5.7828539    1.0423791
H     2.5424908    4.9756808    0.4690969
H     1.8493620    4.5452394    2.0489217
C     0.3678222    4.2736119   -1.0691611
H     1.2701882    4.5755658   -1.6117494
H    -0.2754749    5.1552316   -0.9815493
H    -0.1644141    3.5247033   -1.6571351
H     1.5941853    1.8490490    2.4182612
C     2.3241746   -1.7787412    1.2159351
C     3.0845296   -1.8639075    0.0074451
C     2.1477742   -2.0648233   -1.0372745
C     0.8545509   -2.2251990   -0.4712537
C     0.9622960   -2.0469676    0.9198797
H     0.1400674   -2.0509657    1.6223265
H    -0.0460711   -2.4425879   -1.0209017
H     2.3768016   -2.1278532   -2.0937699
C     4.5796024   -2.1036638   -0.1059479
C     4.7252930   -3.6119482    0.2250953
H     4.4111805   -3.8211316    1.2528816
H     5.7756224   -3.9039930    0.1170909
H     4.1229045   -4.2237088   -0.4541426
C     5.1033548   -1.8787715   -1.5295929
H     6.1769640   -2.0906861   -1.5527674
H     4.9615658   -0.8503981   -1.8749279
H     4.6206303   -2.5488321   -2.2472723
C     5.4359236   -1.3218552    0.8977095
H     5.5161779   -0.2614450    0.6463618
H     5.0616320   -1.4206696    1.9222872
H     6.4507642   -1.7318697    0.8856152
H     2.7206065   -1.6222741    2.2101320
  105
(TS4)
Ti   -1.6644302    0.0569637   -0.2519700
O     1.8479403    1.5427799    0.1398285
S     1.4879895    0.2944108    0.8277933
O     1.3023179    0.3348287    2.2868130
O     0.1899380   -0.3032262    0.1414422
C     2.6585650   -1.0278250    0.4074725
C     4.1303541   -0.6796451    0.5455424
C     4.8005106   -0.3713994   -0.7935399
O     4.2400221   -0.0629712   -1.8234672
C     6.2951723   -0.5649637   -0.5870600
H     6.6553355   -1.3274898   -1.2864175
H     6.8417894    0.3589058   -0.8069182
C     6.3634263   -0.9962138    0.8866413
H     7.2808858   -1.5252784    1.1597739
C     6.0708831    0.2630625    1.7219149
H     6.2627451    0.0972291    2.7851865
H     6.6941136    1.1044025    1.4046155
C     4.5628692    0.5206671    1.4502943
H     3.9753036    0.5206375    2.3725263
H     4.3792451    1.4752371    0.9506898
C     5.0595661   -1.8315033    1.0632010
C     4.7856069   -2.2415226    2.5090019
H     5.5839784   -2.9082954    2.8546796
H     3.8445294   -2.7982555    2.5840909
H     4.7293266   -1.3989597    3.2003635
C     4.9973546   -3.0870367    0.1876223
H     5.0984563   -2.8816645   -0.8820764
H     5.7947858   -3.7817275    0.4737796
H     4.0436217   -3.6076006    0.3314031
H     2.3685528   -1.8551263    1.0649805
H     2.4245524   -1.2900376   -0.6304304
C    -3.3835957    1.5553992    0.1436654
C    -2.1677029    2.2936288    0.2144811
C    -1.4307211    1.7964851    1.3201034
C    -2.1857854    0.7638676    1.9345763
C    -3.3999399    0.6300453    1.2203647
H    -4.2140698   -0.0400565    1.4526322
H    -1.8737979    0.1841143    2.7948896
H    -0.4548211    2.1304138    1.6407328
C    -1.6400020    3.2131212   -0.8640979
C    -1.0334007    2.2678173   -1.9187495
H    -0.5390902    2.8223482   -2.7258583
H    -0.2276158    1.6350744   -1.4981061
H    -1.8136638    1.6663534   -2.4056595
C    -2.7793430    4.0249925   -1.4878038
H    -2.3802969    4.6693636   -2.2782338
H    -3.2529485    4.6608008   -0.7323271
H    -3.5479474    3.3812967   -1.9276215
C    -0.5604102    4.1482883   -0.3123376
H    -0.9599665    4.7595025    0.5037111
H    -0.2182821    4.8184290   -1.1075296
H     0.3081937    3.5936937    0.0545414
H    -4.1567346    1.6501374   -0.6119437
C    -3.4350148   -1.3943387   -0.8689422
C    -2.3817369   -2.2173360   -0.3728117
C    -1.2833446   -2.0584457   -1.2704046
C    -1.6374456   -1.1291286   -2.2657988
C    -2.9749779   -0.7049753   -2.0128509
H    -3.5688254    0.0121264   -2.5701777
H    -0.9883717   -0.7757237   -3.0583708
H    -0.3119295   -2.5212194   -1.1686297
C    -2.4411740   -3.2155860    0.7649069
C    -2.6717580   -4.5959903    0.1131389
H    -3.6101334   -4.6077401   -0.4512705
H    -2.7258317   -5.3646872    0.8919477
H    -1.8542330   -4.8509251   -0.5690873
C    -1.1214513   -3.2395647    1.5514073
H    -1.1862409   -3.9849419    2.3507894
H    -0.9112408   -2.2674873    2.0125157
H    -0.2723882   -3.5073494    0.9144934
C    -3.5966039   -2.9213788    1.7271521
H    -3.4352618   -1.9886429    2.2760640
H    -4.5580070   -2.8630572    1.2070760
H    -3.6670109   -3.7270877    2.4647845
H    -4.4316753   -1.2715954   -0.4677999
H    -9.5722514    2.0036096   -3.9101822
H    -9.0227928    0.5433795   -5.7385534
H    -7.4265818    0.7201792   -4.0949262
C   -10.3490311    1.3090351   -3.5723614
H   -11.2754490    1.5557400   -4.1057852
C    -9.7112645   -0.2381097   -5.3994029
H   -10.6566792   -0.0957324   -5.9356748
H    -6.6358739   -0.7622569   -3.5228333
C    -7.3795185    0.0029061   -3.2678469
H   -10.5063330    1.4932486   -2.5085558
H    -9.2900392   -1.1992307   -5.7100941
C    -9.9469330   -0.1298849   -3.8879031
C    -8.7367608   -0.6487493   -3.0395068
H    -9.1949824    0.2899309   -1.1237450
C    -9.3461505   -0.6833943   -1.5936574
C   -10.9404251   -1.1966508   -3.3397212
C    -8.7551011   -2.1304880   -3.4155666
H   -11.9507547   -1.1353517   -3.7558499
O    -7.7952028   -2.8687320   -3.5088718
H   -11.4821573   -0.1625558   -1.4848897
C   -10.8520919   -0.9924066   -1.8174022
H   -10.3381544   -2.8669853   -4.6651347
C   -10.2118280   -2.5161658   -3.6348124
H    -8.8412623   -1.4254010   -0.9691393
H   -11.1784044   -1.8866270   -1.2768633
H   -10.4964498   -3.3423240   -2.9733802
O    -5.3403628    1.4698535   -2.5086831
S    -6.6113182    0.9425948   -1.9003246
O    -7.5606346    2.0300766   -1.5214203
O    -6.3487923   -0.0298651   -0.7923475
  105
(TS5)
Ti   -1.6813310   -0.1661852    0.3892940
O     4.6654231    1.1687820   -0.2503825
S     3.8612514    0.1781189    0.5168393
O     3.4658668    0.6560199    1.8807559
O     2.6829288   -0.3531436   -0.2471809
C     4.8977098   -1.3125850    0.7623103
C     6.3198020   -1.1024094    1.2414414
C     7.3598587   -1.0506601    0.1271330
O     7.1598402   -0.8747567   -1.0563914
C     8.7128041   -1.3265903    0.7757814
H     9.1701822   -2.1944246    0.2882252
H     9.3918229   -0.4782414    0.6324668
C     8.3246150   -1.5717557    2.2419715
H     9.0618091   -2.1418423    2.8159650
C     7.9689266   -0.1952612    2.8314399
H     7.8334688   -0.2434649    3.9157960
H     8.7575456    0.5375582    2.6335266
C     6.6420981    0.1593743    2.1068867
H     5.8185693    0.3357316    2.8026469
H     6.7184845    1.0505244    1.4785344
C     6.9302593   -2.2552003    2.1158738
C     6.2224160   -2.4519311    3.4558789
H     6.8201765   -3.1172339    4.0904481
H     5.2467589   -2.9289157    3.3106168
H     6.0580958   -1.5217005    4.0028855
C     6.9558255   -3.6038372    1.3889258
H     7.3892828   -3.5519155    0.3856970
H     7.5329687   -4.3338214    1.9680684
H     5.9376578   -3.9954047    1.2829418
H     4.3259649   -1.9204362    1.4727688
H     4.8949112   -1.8190480   -0.2092924
C    -1.9809735    1.8494524    1.6482549
C    -0.6619884    1.9115772    1.1241374
C     0.0467172    0.7940330    1.6438387
C    -0.8220402    0.0849605    2.5223926
C    -2.0757637    0.7363153    2.5172668
H    -2.9707132    0.4228280    3.0399483
H    -0.5556857   -0.7837369    3.1050016
H     1.0839665    0.5494228    1.4389079
C    -0.0630787    3.0018282    0.2652491
C     0.6260638    2.4220579   -0.9803776
H     1.1252390    3.2309999   -1.5251623
H     1.3845576    1.6802167   -0.7103558
H    -0.0998816    1.9604062   -1.6578289
C    -1.1240743    4.0268633   -0.1484106
H    -0.6536397    4.8112039   -0.7500566
H    -1.5810134    4.5041629    0.7258834
H    -1.9150879    3.5653569   -0.7476999
C     1.0044861    3.6950724    1.1404975
H     0.5610674    4.0874608    2.0624115
H     1.4426714    4.5308705    0.5838526
H     1.8065373    2.9979581    1.4059478
H    -2.7954924    2.5168431    1.4004131
C    -2.0915236   -2.2952589   -0.5538066
C    -1.3191990   -2.5362667    0.6276426
C    -0.0629953   -1.9080640    0.4276181
C    -0.0619309   -1.2750275   -0.8406041
C    -1.3075956   -1.5509745   -1.4587642
H    -1.6083526   -1.2051127   -2.4377880
H     0.7622796   -0.6993096   -1.2391601
H     0.7677758   -1.8837239    1.1184137
C    -1.7408751   -3.4486613    1.7656454
C    -2.1292272   -4.8046608    1.1404666
H    -3.0029874   -4.7095015    0.4883872
H    -2.3752201   -5.5151794    1.9372587
H    -1.3009375   -5.2157320    0.5539534
C    -0.5858868   -3.6876250    2.7450770
H    -0.9123916   -4.3759296    3.5312696
H    -0.2501192   -2.7695304    3.2354455
H     0.2751039   -4.1362964    2.2382765
C    -2.9609404   -2.8845183    2.5120713
H    -2.7054405   -1.9766153    3.0669731
H    -3.7805735   -2.6532441    1.8224452
H    -3.3252355   -3.6217536    3.2358068
H    -3.1167261   -2.6029684   -0.7170745
H    -5.8973183    1.3075788   -4.7691944
H    -4.9820481   -0.8758528   -5.1146992
H    -4.3571780    0.8283079   -3.1434315
C    -6.8477407    0.9007323   -4.4059673
H    -7.5091280    0.8036898   -5.2745976
C    -5.9076877   -1.3613107   -4.7850917
H    -6.5312357   -1.5121445   -5.6730259
H    -3.8175172   -0.7761942   -2.5839293
C    -4.5096205    0.0487940   -2.3860728
H    -7.2894611    1.6346590   -3.7296107
H    -5.6384575   -2.3465547   -4.3931384
C    -6.6451615   -0.4758591   -3.7751418
C    -5.9438576   -0.4385975   -2.3694628
H    -6.8305383    1.3939131   -1.5774970
C    -6.9945399    0.3174846   -1.4996583
C    -7.9551671   -1.1030699   -3.2098797
C    -6.1018045   -1.9000401   -1.9545441
H    -8.7255552   -1.2932284   -3.9622864
O    -5.2945143   -2.5691586   -1.3433534
H    -8.8935302    0.7547179   -2.5173512
C    -8.3595678   -0.1068539   -2.1082315
H    -7.2892716   -3.2174281   -3.1562197
C    -7.4463425   -2.3616465   -2.4906873
H    -6.8964892    0.0543717   -0.4412127
H    -9.0135292   -0.5757990   -1.3675247
H    -8.0937102   -2.7016171   -1.6746031
O    -2.3758738    1.0546450   -1.1837383
S    -3.8739602    0.8482547   -0.8922296
O    -4.6211469    2.0751041   -0.6314761
O    -3.8240683   -0.1457491    0.2754785
  105
(TS6)
Ti   -2.2227823   -1.2825889   -1.3869250
O    -0.9224152   -0.7950057    0.0400050
S    -0.1469764   -1.2840832    1.3029535
O    -0.4163783   -2.7147963    1.5457781
O    -0.3957489   -0.3429550    2.4074809
C     1.5749220   -1.1247378    0.7413510
C     2.6859226   -1.1586979    1.7717113
C     4.0329859   -1.1480620    1.0263808
O     4.2034153   -0.8364755   -0.1336155
C     5.0940124   -1.5856672    2.0194996
H     5.5760953   -2.4982993    1.6514324
H     5.8734381   -0.8211693    2.1128323
C     4.2610997   -1.7987677    3.2875490
H     4.7377275   -2.4313651    4.0417757
C     3.8548418   -0.3962361    3.7855476
H     3.4053893   -0.4380609    4.7809951
H     4.7211030    0.2697064    3.8443644
C     2.8237126    0.0709323    2.7195168
H     3.1537462    0.9577816    2.1667430
H     1.8496340    0.3014620    3.1564197
C     2.9140819   -2.3679279    2.7394870
C     1.8842593   -2.5373705    3.8594984
H     0.9848483   -3.0342466    3.4906162
H     2.3215161   -3.1655055    4.6455035
H     1.5784264   -1.5932096    4.3140281
C     3.0456261   -3.7006362    1.9959737
H     2.0639610   -4.0166976    1.6256095
H     3.4112732   -4.4781105    2.6763102
H     3.7255620   -3.6600063    1.1386190
H     1.6213851   -0.1870301    0.1747352
H     1.7082099   -1.9518774    0.0359605
O    -2.9349101    0.5559118   -1.5551982
S    -2.6284652    2.0018332   -2.0742368
O    -3.8812548    2.7758066   -2.0191838
O    -1.9280074    2.0012877   -3.3696045
C    -1.5177206    2.6043439   -0.7633140
C    -0.7559304    3.8638946   -1.1160067
C     0.5881391    3.6087679   -1.7907911
O     0.9744679    2.5638990   -2.2718470
C     1.3897220    4.8974373   -1.6576771
H     2.3481068    4.6755344   -1.1767622
C     0.4533946    5.7756961   -0.8102125
H     0.9586786    6.5788861   -0.2658734
C    -0.6757003    6.2413835   -1.7448958
H    -1.3089051    6.9952519   -1.2688922
H    -0.2783118    6.6816043   -2.6643786
C    -1.4608458    4.9298019   -2.0151995
H    -2.5123738    5.0115303   -1.7284636
H    -1.4400230    4.6305940   -3.0666505
C    -0.2685193    4.7337678    0.0988002
C    -1.4063111    5.3279352    0.9282131
H    -1.8607767    4.5632944    1.5679614
H    -1.0060026    6.1064237    1.5881975
H    -2.2005272    5.7741166    0.3266491
C     0.6667416    3.9717538    1.0433490
H     0.1126030    3.2001695    1.5905277
H     1.4972338    3.4768266    0.5311549
H     1.0918040    4.6596275    1.7827506
H     1.6126472    5.3182057   -2.6450941
H    -0.8357958    1.7743154   -0.5464380
H    -2.1760047    2.7546427    0.0999848
C    -3.9671182   -2.8435733   -1.5224532
C    -3.1176425   -3.2123473   -0.4438544
C    -3.3179424   -2.2717854    0.5938291
C    -4.2623488   -1.3096681    0.1767905
C    -4.6344136   -1.6541447   -1.1547139
H    -5.3126042   -1.0983705   -1.7894189
C    -4.9381133   -0.3008553    1.0813153
C    -5.3028736    1.0114131    0.3810425
H    -5.7839924    0.8494986   -0.5879380
H    -4.4225915    1.6299392    0.2091923
H    -5.9968661    1.5743459    1.0151326
C    -6.2463594   -0.9858587    1.5421810
H    -6.7651571   -0.3412455    2.2611290
H    -6.0408818   -1.9488561    2.0219632
H    -6.9140038   -1.1598653    0.6909505
C    -4.0726276    0.0085358    2.3090140
H    -3.9246326   -0.8768056    2.9364081
H    -4.5673942    0.7696933    2.9221066
H    -3.0870369    0.3857607    2.0151314
H    -2.8116613   -2.2946734    1.5463691
H    -2.4795781   -4.0798305   -0.3806198
H    -4.1149364   -3.3866894   -2.4421133
C    -1.7506822   -0.9363224   -3.6704758
C    -0.5841100   -0.6232381   -2.9245934
C    -0.0895183   -1.8349459   -2.3948945
C    -0.9310917   -2.9042779   -2.7823967
C    -1.9732409   -2.3237514   -3.5691549
H    -2.7759023   -2.8569666   -4.0564086
C    -0.5640388   -4.3739927   -2.6973636
C    -1.7658923   -5.2985973   -2.9290766
H    -2.5280761   -5.2064160   -2.1518861
H    -1.4249168   -6.3390865   -2.9337770
H    -2.2368046   -5.1037962   -3.8983356
C     0.4409325   -4.6053642   -3.8513989
H     1.3386679   -3.9936189   -3.7144852
H     0.7396871   -5.6596979   -3.8748720
H    -0.0066837   -4.3500421   -4.8179044
C     0.1387812   -4.7228051   -1.3780567
H     1.0605021   -4.1443268   -1.2546235
H    -0.4869698   -4.5334456   -0.5025634
H     0.4173632   -5.7820575   -1.3814724
H     0.7992301   -1.9274237   -1.7906133
H    -0.1589637    0.3617046   -2.7795346
H    -2.3820025   -0.2288989   -4.1875462
  105
(TS7)
Ti   -2.1074828   -0.3142974    1.6422274
O    -1.1080718    1.3610503    1.3613877
S     0.1675749    2.2267244    1.6146900
O     1.1412386    1.5663613    2.5063517
O    -0.2727550    3.5761726    2.0089235
C     0.8741816    2.2747961   -0.0549469
C     2.0246742    3.2479150   -0.2746924
C     1.7733787    4.1531301   -1.4865339
O     0.6962102    4.4022243   -1.9852925
C     3.1277467    4.6833230   -1.9281182
H     3.3210053    4.3576522   -2.9562546
H     3.1318353    5.7790388   -1.9283666
C     4.0715262    4.0518989   -0.8933317
H     5.1207333    4.0183378   -1.2003115
C     3.8076744    4.7908929    0.4302152
H     4.5503592    4.5380248    1.1915972
H     3.8373140    5.8761194    0.2930746
C     2.3942675    4.2922310    0.8358624
H     1.6531214    5.0930965    0.8922485
H     2.4094968    3.8021759    1.8117375
C     3.4239345    2.6561884   -0.6437877
C     4.0759830    1.8657986    0.4882195
H     3.5175456    0.9427937    0.6808799
H     5.0955199    1.5845729    0.1990646
H     4.1298804    2.4161980    1.4289342
C     3.3855105    1.7669489   -1.8920634
H     4.4024594    1.5991309   -2.2637913
H     2.7915597    2.1848631   -2.7107218
H     2.9639848    0.7844891   -1.6507501
H     0.0394665    2.5293277   -0.7176706
H     1.1701156    1.2392883   -0.2590235
O    -1.3116482   -1.1276854    0.0040671
S    -1.6670484   -2.0547343   -1.1960231
O    -2.2182729   -1.2687765   -2.3166939
O    -2.4671637   -3.2078436   -0.7355727
C    -0.0113278   -2.6473136   -1.6332340
C     0.0833631   -3.5767259   -2.8333255
C     0.9791934   -4.7873059   -2.5417009
O     1.2656476   -5.2225828   -1.4461852
C     1.4145409   -5.3462702   -3.8863290
H     2.5069433   -5.3014191   -3.9566623
C     0.6945205   -4.4112402   -4.8694247
H     1.1149685   -4.4067718   -5.8790983
C    -0.7979857   -4.7777583   -4.7916099
H    -1.3770201   -4.2838655   -5.5765116
H    -0.9498447   -5.8557034   -4.9024288
C    -1.2121095   -4.2679918   -3.3839571
H    -2.0198913   -3.5365259   -3.4496885
H    -1.5525055   -5.0655091   -2.7177359
C     0.7515357   -3.0356169   -4.1392604
C    -0.0443040   -1.9347371   -4.8363446
H    -0.0324134   -1.0170543   -4.2382609
H     0.4165348   -1.7094614   -5.8055780
H    -1.0899603   -2.1948870   -5.0076019
C     2.1795701   -2.5252351   -3.9130823
H     2.1660670   -1.5371376   -3.4395421
H     2.7861994   -3.1801669   -3.2801692
H     2.6929048   -2.4148402   -4.8747308
H     1.1264102   -6.3995859   -3.9768473
H     0.3433199   -3.1610830   -0.7305033
H     0.5948029   -1.7456511   -1.7747080
C    -4.2064437   -0.9181827    0.7846718
C    -4.3838554   -0.4999859    2.1197637
C    -4.1098610    0.8918605    2.1802162
C    -3.8742235    1.3618413    0.8564196
C    -3.8816736    0.2322793    0.0141202
H    -3.6704505    0.2243526   -1.0461242
C    -3.8799975    2.8006642    0.3919047
C    -2.8283425    3.0942507   -0.6867424
H    -2.7759343    2.3032849   -1.4417708
H    -1.8439271    3.2170429   -0.2375540
H    -3.0788678    4.0310913   -1.1958789
C    -5.2833269    3.0061259   -0.2279599
H    -5.4025877    4.0555801   -0.5205234
H    -6.0725210    2.7522990    0.4881695
H    -5.4118725    2.3814276   -1.1184318
C    -3.7062809    3.7744150    1.5614537
H    -4.5340376    3.6935154    2.2745952
H    -3.6947210    4.8014340    1.1801262
H    -2.7618325    3.5980128    2.0836396
H    -4.1398185    1.4982166    3.0762245
H    -4.6793887   -1.1137274    2.9531607
H    -4.2866137   -1.9260611    0.4022672
C    -0.2241164   -1.1502865    2.7105906
C    -0.8823321   -0.3175494    3.6517185
C    -2.1016231   -0.9343350    3.9980252
C    -2.1943330   -2.1891817    3.3220869
C    -1.0411610   -2.2872867    2.5036936
H    -0.8263703   -3.1010311    1.8232837
C    -3.1179280   -3.3510553    3.6671304
C    -2.1900861   -4.4825134    4.1692293
H    -1.5484699   -4.1313503    4.9845104
H    -1.5516299   -4.8581611    3.3638546
H    -2.7980305   -5.3153067    4.5402593
C    -4.0702632   -2.9953996    4.8172647
H    -4.7598398   -2.1820133    4.5717620
H    -4.6788364   -3.8717639    5.0635013
H    -3.5141837   -2.7075485    5.7160090
C    -3.9125882   -3.8846438    2.4663202
H    -4.7333172   -3.2168610    2.1925011
H    -3.2711298   -4.0207783    1.5901822
H    -4.3536169   -4.8533737    2.7259097
H    -2.8306208   -0.5312458    4.6884678
H    -0.5303975    0.6372794    4.0126060
H     0.7134716   -0.9355394    2.2179806
  105
(TS8)
Ti    0.7308402   -2.0175636   -0.3584332
O     2.1778017   -0.5780739   -0.5983612
S     3.3213708   -1.5203412   -0.9025436
O     2.5661449   -2.8397259   -1.0017585
O     4.4030865   -1.5182006    0.0559252
C     3.9940075   -1.1381080   -2.5171326
C     4.2353728    0.3382182   -2.7994990
C     3.1401465    0.9901099   -3.6322242
O     2.0532565    0.5411773   -3.8792441
C     3.7447425    2.2597008   -4.2041240
H     3.6295243    2.2658455   -5.2895910
H     3.2255286    3.1444849   -3.8292924
C     5.1993684    2.1655373   -3.7342940
H     5.9002682    2.7420059   -4.3386361
C     5.1984758    2.5172599   -2.2459559
H     6.2090875    2.6288135   -1.8532570
H     4.6808930    3.4583422   -2.0528241
C     4.4693144    1.3129028   -1.6079077
H     3.5261599    1.5982237   -1.1428055
H     5.0847712    0.8417377   -0.8422955
C     5.4596697    0.6388827   -3.7215695
C     6.8007944    0.2467801   -3.1118734
H     6.9362857   -0.8366612   -3.1274058
H     7.6122033    0.6749678   -3.7033986
H     6.9358936    0.5754172   -2.0833304
C     5.3664686   -0.0188601   -5.0991451
H     6.1826918    0.3300431   -5.7335762
H     4.4381484    0.1798231   -5.6347396
H     5.4646572   -1.1036177   -5.0203738
H     3.3194967   -1.5754585   -3.2532081
H     4.9242698   -1.7102819   -2.5426647
O     1.0109454    1.9872635   -1.0949925
S     0.2544628    3.2538752   -0.9772325
O     0.4348892    3.9082532    0.3328356
O    -1.1529991    3.1325594   -1.3929731
C     1.0702176    4.3123701   -2.1941273
C     0.4778561    5.6796291   -2.4780699
C    -0.2688903    5.7749395   -3.7974012
O    -0.7153145    4.8657589   -4.4489728
C    -0.3234010    7.2518011   -4.1612027
H     0.1597088    7.4090676   -5.1284504
C     0.4268963    7.8962470   -2.9934932
H     0.8116199    8.8948879   -3.2052873
C    -0.5114666    7.8141890   -1.7854339
H    -0.1401096    8.3971824   -0.9419144
H    -1.5038020    8.2015254   -2.0218003
C    -0.5288150    6.3026454   -1.4639446
H    -0.1986987    6.0968937   -0.4487965
H    -1.5173152    5.8548494   -1.5605240
C     1.5033755    6.8377326   -2.6561484
C     2.2983456    7.1492374   -1.3920986
H     3.0138598    6.3527677   -1.1771392
H     2.8730085    8.0675806   -1.5289587
H     1.6847875    7.2737508   -0.5022029
C     2.5086576    6.5881552   -3.7808938
H     3.1120625    7.4807503   -3.9560650
H     3.1987541    5.7857611   -3.5089710
H     2.0591227    6.3086784   -4.7342224
H    -1.3542048    7.5984741   -4.2653148
H     1.1026818    3.7178603   -3.1092827
H     2.0971736    4.4055959   -1.8316061
C     0.0132686   -3.4522795    1.2825871
C     1.3849475   -3.2387642    1.5282768
C     1.5586390   -1.8877669    1.8637021
C     0.2924375   -1.2471162    1.8715155
C    -0.6563058   -2.2273956    1.5106490
H    -1.7245556   -2.0844749    1.4560632
C    -0.0112177    0.1554590    2.3465053
C    -1.1244582    0.8025340    1.5230973
H    -2.0512934    0.2258901    1.5599137
H    -0.8286134    0.9384747    0.4852093
H    -1.3436459    1.7947930    1.9172951
C    -0.4845995    0.0089144    3.8028598
H    -1.3904696   -0.5958386    3.8740366
H    -0.7073187    0.9939287    4.2171961
H     0.2806063   -0.4526179    4.4292869
C     1.2302257    1.0454214    2.3093126
H     2.0279658    0.6535388    2.9430539
H     0.9737563    2.0379920    2.6793644
H     1.6047959    1.1714117    1.2960633
H     2.5030364   -1.4146132    2.0832851
H     2.1691077   -3.9747878    1.4359105
H    -0.4507219   -4.3935934    1.0298094
C    -1.3143244   -1.4042181   -1.1897248
C    -0.3460867   -0.7925444   -2.0089760
C     0.3489920   -1.8175623   -2.6736623
C    -0.1884697   -3.0704291   -2.2978372
C    -1.2114893   -2.8061471   -1.3615741
H    -1.8471128   -3.5411464   -0.8901654
C     0.1568185   -4.4250696   -2.8702933
C     0.3836800   -5.4572686   -1.7629535
H     1.2443488   -5.2051624   -1.1415944
H     0.5764837   -6.4369606   -2.2026767
H    -0.4896132   -5.5617191   -1.1170637
C    -1.0481526   -4.8578680   -3.7212251
H    -0.8453852   -5.8222634   -4.1904580
H    -1.9512887   -4.9634209   -3.1184630
H    -1.2539645   -4.1362334   -4.5130737
C     1.3907914   -4.3558714   -3.7693342
H     1.2453440   -3.6672768   -4.6034098
H     2.2806505   -4.0507664   -3.2200475
H     1.5895151   -5.3401560   -4.1952142
H     1.1494441   -1.6538060   -3.3746005
H    -0.1144805    0.2649548   -2.0505669
H    -2.0370724   -0.8922046   -0.5743859
  105
(TS9)
Ti   -3.9504985    2.1008431   -2.8552148
O     1.0267938    2.8353912   -2.1169471
S     1.0333642    1.7677940   -1.1006120
O    -0.1379633    1.7625734   -0.2050556
O     1.3252194    0.4356391   -1.6882738
C     2.4464548    2.2104427   -0.0635165
C     2.8809718    1.2715695    1.0486043
C     3.2611949    2.0187898    2.3240391
O     2.9188353    3.1304221    2.6405650
C     4.1400196    1.0873149    3.1400192
H     5.1242963    1.5398304    3.2819874
H     3.7230492    0.9220525    4.1361883
C     4.1663185   -0.1635412    2.2621936
H     4.9895892   -0.8452472    2.4802101
C     2.7711079   -0.7884805    2.3701420
H     2.7376548   -1.7844787    1.9273650
H     2.4612829   -0.8977120    3.4108130
C     1.8799547    0.2048293    1.5874219
H     1.0978542    0.6531111    2.2001623
H     1.3794243   -0.2838477    0.7555721
C     4.1690341    0.4248135    0.8311490
C     4.0553946   -0.6316082   -0.2617882
H     3.9559505   -0.1655871   -1.2416081
H     4.9593745   -1.2451889   -0.2716417
H     3.2028841   -1.2969331   -0.1466699
C     5.4046325    1.2720744    0.5199997
H     6.3079481    0.6638005    0.5968365
H     5.5387054    2.1349201    1.1736109
H     5.3636569    1.6545660   -0.5014283
H     3.2761149    2.3847491   -0.7520185
H     2.1774186    3.1845997    0.3516473
O    -3.5462969    0.1843398   -3.5425333
S    -2.0368284    0.2804698   -3.3056628
O    -1.9759119    1.6444140   -2.6395656
O    -1.2414012    0.1371353   -4.5010843
C    -1.5308481   -0.8818550   -2.0671544
C    -1.6966295   -2.3599032   -2.3794257
C    -2.4301153   -3.1008458   -1.2656450
O    -3.1673640   -2.6144398   -0.4460610
C    -2.0572726   -4.5637359   -1.4012815
H    -1.5596653   -4.9020725   -0.4897456
H    -2.9455776   -5.1875240   -1.5241660
C    -1.1391623   -4.5434446   -2.6256791
H    -0.4956679   -5.4188355   -2.7141253
C    -2.0456078   -4.2941365   -3.8347755
H    -1.5149854   -4.4325863   -4.7762984
H    -2.8975806   -4.9748102   -3.8484091
C    -2.4763537   -2.8201784   -3.6494140
H    -2.1926637   -2.2268774   -4.5163684
H    -3.5545404   -2.7064075   -3.5307471
C    -0.3909435   -3.1982299   -2.4706291
C     0.4902163   -2.8277981   -3.6582361
H    -0.0285128   -2.8267377   -4.6149454
H     1.3189100   -3.5342786   -3.7354227
H     0.9214187   -1.8353297   -3.5180224
C     0.4732147   -3.1117880   -1.2109440
H     0.9650655   -2.1398139   -1.1465268
H    -0.0720115   -3.2581003   -0.2775113
H     1.2580315   -3.8693866   -1.2479070
H    -0.4820597   -0.6049569   -1.9000915
H    -2.0664848   -0.5965097   -1.1620375
C    -4.4562242    0.8398574   -0.8955949
C    -5.6953086    1.0925300   -1.5340856
C    -5.8540034    2.4926391   -1.5705539
C    -4.7287734    3.0931088   -0.9555088
C    -3.8675489    2.0602336   -0.5287487
H    -2.8966571    2.1792769   -0.0664837
H    -4.5860385    4.1507369   -0.7941372
H    -6.7095243    3.0211270   -1.9640860
C    -6.7255612    0.0733602   -1.9654477
C    -6.1724278   -1.3481257   -1.8879434
H    -5.3161381   -1.4864971   -2.5471127
H    -5.8668694   -1.6139190   -0.8757912
H    -6.9439841   -2.0567088   -2.1922346
C    -7.9061203    0.2016470   -0.9896524
H    -8.3667481    1.1893611   -1.0396755
H    -7.5905015    0.0280332    0.0400295
H    -8.6724378   -0.5362096   -1.2341607
C    -7.2209913    0.3446537   -3.3874305
H    -7.6498998    1.3428422   -3.4897149
H    -8.0033450   -0.3692814   -3.6488741
H    -6.4211545    0.2324351   -4.1217265
H    -4.0446878   -0.1398306   -0.7048288
C    -5.1831581    2.9824857   -4.5687568
C    -4.0004854    2.4773920   -5.1564914
C    -2.9256654    3.2278303   -4.6669934
C    -3.4227718    4.2415738   -3.7996720
C    -4.8222580    4.0863638   -3.7655222
H    -5.5134955    4.7136287   -3.2246553
C    -2.6101059    5.3538598   -3.1686546
C    -1.6781906    4.8361491   -2.0697890
H    -0.9761810    4.0809651   -2.4158472
H    -2.2318179    4.4134748   -1.2298049
H    -1.0918164    5.6675951   -1.6738453
C    -1.7613625    5.9898371   -4.2790886
H    -1.2010537    6.8351035   -3.8761295
H    -1.0367450    5.2855472   -4.6888757
H    -2.3811055    6.3573285   -5.0986312
C    -3.5336685    6.4257091   -2.5889709
H    -4.1504878    6.0484079   -1.7713320
H    -4.1977682    6.8472398   -3.3456948
H    -2.9358059    7.2422376   -2.1826553
H    -1.8864034    3.0640538   -4.9083563
H    -3.9348974    1.6390377   -5.8330121
H    -6.1890963    2.6393483   -4.7564205
  113
M-[(C5H4cyHex)2TiCSA2]
C    -0.7612309  -13.3749559    1.1329380
C    -0.6978146  -12.0919874    1.7293973
C    -1.5105243  -13.7049147   -0.1116874
C    -0.6468194  -13.4066146   -1.3445849
H    -0.2973642  -12.3733227   -1.3078938
Ti   -1.7234837  -13.5354166    3.3554814
C     0.0347955  -14.2347032    1.9146783
C     0.1573510  -12.1548597    2.8425161
H    -1.2679807  -11.2331533    1.4197932
H    -2.3706124  -13.0337981   -0.1554010
C    -2.0380773  -15.1346215   -0.1640322
H     0.2456509  -14.0393094   -1.3133562
C    -1.4154481  -13.6651631   -2.6324863
O    -2.1044118  -12.0405404    4.5523964
O    -3.2588655  -13.1368180    2.2214310
C    -1.8103118  -14.5568204    5.5552937
C    -0.9491490  -15.3128989    4.7363535
C    -1.7097947  -15.8689916    3.6771595
C    -3.0449822  -15.4613312    3.8481422
C    -3.1040792  -14.6365233    4.9844304
C     0.6000988  -13.4833148    2.9757972
H     0.1963401  -15.2818291    1.7364989
H     0.3712764  -11.3458830    3.5188449
C    -2.8108067  -15.3888763   -1.4500042
H    -2.6771161  -15.3170512    0.6988343
H    -1.2009219  -15.8359130   -0.0994277
H    -2.2448691  -12.9543758   -2.7007001
H    -0.7723061  -13.4750581   -3.4943089
C    -1.9662114  -15.0834973   -2.6793041
S    -2.2801103  -10.4817765    4.4983995
S    -4.8229719  -13.0179101    2.3025115
C    -1.4709895  -13.8261168    6.8089615
H     0.1051022  -15.4541254    4.8881109
H    -1.3365957  -16.5021137    2.8928405
H    -3.8624832  -15.6759151    3.1824627
H    -3.9710233  -14.0972870    5.3261842
H     1.2619534  -13.8567610    3.7362248
H    -3.1582308  -16.4238630   -1.4760779
H    -3.7047517  -14.7611029   -1.4536821
H    -1.1305881  -15.7894404   -2.7287935
H    -2.5508278  -15.2325702   -3.5894388
O    -1.0230314   -9.8246735    4.9254187
O    -2.8561626  -10.0424374    3.2079252
C    -3.5133252  -10.3418000    5.8179135
O    -5.2614251  -12.4837866    3.6132120
O    -5.4436289  -14.2862905    1.8641601
C    -5.0397605  -11.7186848    1.0425575
H    -2.1813198  -13.0009818    6.8978134
C    -1.6801647  -14.7331733    8.0287488
C    -0.0675225  -13.2286390    6.8276081
H    -4.2984950  -11.0215431    5.5006145
H    -3.0106406  -10.7690147    6.6837078
C    -4.0414604   -8.9656890    6.1424751
H    -4.6878398  -10.8266316    1.5530749
H    -4.3323610  -11.9773802    0.2607053
C    -6.4282919  -11.5667199    0.4851247
H    -1.0018503  -15.5882814    7.9533742
H    -2.6937335  -15.1377138    8.0189418
C    -1.4175878  -13.9816494    9.3259575
C     0.1892495  -12.4710522    8.1219749
H     0.6713863  -14.0286443    6.7259711
H     0.0579194  -12.5657214    5.9733975
C    -3.9585564   -8.6476966    7.6361149
C    -5.5525399   -8.6969835    5.8727457
C    -3.3681081   -7.7116887    5.5034074
C    -6.7175421  -12.4430560   -0.7295937
C    -6.7718510  -10.1644328   -0.1295317
C    -7.6273014  -11.7965371    1.4449077
H    -1.5427424  -14.6531200   10.1777752
H    -2.1682954  -13.1933747    9.4382233
C    -0.0303298  -13.3556962    9.3406992
H     1.2030741  -12.0661592    8.1228056
H    -0.4862878  -11.6118068    8.1705218
O    -3.2312350   -9.1784227    8.4498460
C    -4.9534314   -7.5325777    7.8911487
C    -5.5181938   -7.2758964    6.4935615
C    -5.9222869   -8.7301003    4.3998629
C    -6.4721001   -9.6692547    6.6055180
H    -2.4060284   -7.5017888    5.9630303
H    -3.1820725   -7.9010117    4.4516550
C    -4.4042250   -6.5850107    5.7022265
O    -6.0661218  -13.3857912   -1.1244539
C    -7.9351833  -11.8397931   -1.4087369
C    -8.2001052  -10.5972377   -0.5583773
C    -5.8620874   -9.7762619   -1.2907965
C    -6.7564525   -9.0252386    0.8760756
H    -7.3982243  -11.3681347    2.4164740
H    -7.7983801  -12.8575763    1.6054500
C    -8.8129422  -11.0879745    0.7558304
H     0.1160075  -12.7827079   10.2583941
H     0.7220569  -14.1509677    9.3473967
H    -5.7000927   -7.8771888    8.6050642
H    -4.4587487   -6.6702207    8.3368274
H    -6.4738949   -6.7553509    6.4861792
H    -5.3161488   -8.0784346    3.7805386
H    -6.9642834   -8.4332524    4.2755845
H    -5.8163813   -9.7389034    4.0061606
H    -6.4506877  -10.6488610    6.1299842
H    -7.5016015   -9.3144806    6.5631235
H    -6.2160745   -9.8137322    7.6523118
H    -4.7624917   -6.2047522    4.7486040
H    -3.9941588   -5.7382708    6.2495492
H    -7.6883776  -11.6189104   -2.4459231
H    -8.7630386  -12.5483565   -1.4216910
H    -8.7699890   -9.8206536   -1.0653542
H    -4.8616930   -9.5398140   -0.9300755
H    -6.2485920   -8.8852853   -1.7853202
H    -5.7560820  -10.5509526   -2.0462929
H    -7.3098679   -9.2356387    1.7841406
H    -7.1916184   -8.1340668    0.4230263
H    -5.7375198   -8.7744958    1.1664817
H    -9.6487980  -11.7618106    0.5771703
H    -9.1911432  -10.2646965    1.3573512
  113
P-[(C5H4cyHex)2TiCSA2]
C     0.4677039  -13.2325595    4.1887577
C     0.4133942  -14.3988768    3.3998363
C     0.9171142  -13.1627442    5.6183037
C     2.2283366  -13.9230147    5.8394342
H     2.1246898  -14.9583333    5.5138042
Ti   -1.8467873  -13.7162146    3.6531866
C    -0.0102050  -12.1684434    3.3812927
C    -0.1016714  -14.0626869    2.1248584
H     0.6933904  -15.3863758    3.7173024
H     0.1535358  -13.6524143    6.2320700
C     1.0462794  -11.7314242    6.1272345
H     3.0046968  -13.4747098    5.2121417
C     2.6593807  -13.8803829    7.2990446
O    -2.0555426  -12.5403047    5.2067441
O    -3.1449616  -12.7229286    2.5937297
C    -3.2258710  -15.5225175    2.8143050
C    -3.8739250  -15.0031879    3.9635452
C    -3.0539550  -15.2195932    5.0811215
C    -1.8731524  -15.8471278    4.6419719
C    -1.9916209  -16.0499526    3.2471262
C    -0.3382927  -12.6750686    2.1150779
H    -0.1734207  -11.1552110    3.6977217
H    -0.2748289  -14.7436602    1.3095107
C     1.4634046  -11.6926757    7.5891869
H     0.1024305  -11.2092190    5.9907653
H     1.7873711  -11.2021754    5.5200105
H     1.9285959  -14.4283933    7.9019685
H     3.6120038  -14.3995050    7.4208549
C     2.7617505  -12.4530261    7.8169743
S    -3.1919808  -12.1284004    6.2129070
S    -3.3371375  -11.2296756    2.0989352
C    -3.7219426  -15.5118742    1.3982415
H    -4.8037571  -14.4656485    3.9823864
H    -3.2645347  -14.9110326    6.0896595
H    -1.0343354  -16.1257695    5.2558594
H    -1.2526183  -16.5124551    2.6193259
H    -0.7594100  -12.1134095    1.3000154
H     1.5639825  -10.6575104    7.9217297
H     0.6700489  -12.1381123    8.1974816
H     3.5748105  -11.9390872    7.2946177
H     3.0256692  -12.4519952    8.8764160
O    -4.5398712  -12.2976979    5.6336518
O    -2.9291605  -12.7944215    7.5114816
C    -2.7992546  -10.3588777    6.3552753
O    -3.1130030  -11.2052791    0.6361062
O    -2.5394998  -10.2936991    2.9175176
C    -5.1143790  -11.0246226    2.5172119
H    -3.1159912  -14.7938891    0.8354435
C    -3.5382172  -16.8790195    0.7308280
C    -5.1723270  -15.0568963    1.2820730
H    -1.7931719  -10.3586169    6.7652819
H    -2.7628611  -10.0134048    5.3251433
C    -3.7321724   -9.5272558    7.1991912
H    -5.4330894  -12.0256552    2.7829789
H    -5.0922133  -10.4268438    3.4224825
C    -6.0161448  -10.4417003    1.4690150
H    -4.1032985  -17.6255818    1.2972164
H    -2.4917109  -17.1810730    0.7739910
C    -4.0135126  -16.8659871   -0.7147762
C    -5.6452887  -15.0460510   -0.1635772
H    -5.8069542  -15.7274251    1.8693512
H    -5.2787213  -14.0653332    1.7171454
C    -4.8586800   -8.8467912    6.4298805
C    -3.0796382   -8.2746747    7.8796694
C    -4.4487438  -10.2031142    8.4025457
C    -5.7730728   -8.9913051    1.0924598
C    -7.5306684  -10.3763575    1.8779263
C    -6.0934565  -11.1747411    0.0997079
H    -3.8942932  -17.8578789   -1.1549799
H    -3.3753122  -16.1910930   -1.2936533
C    -5.4581651  -16.4027989   -0.8252698
H    -6.6924207  -14.7396524   -0.2109113
H    -5.0764457  -14.2944138   -0.7189139
O    -5.2666892   -9.1248124    5.3242007
C    -5.3467789   -7.7068084    7.3072076
C    -4.4148858   -7.8014964    8.5144313
C    -2.0050423   -8.6125155    8.9018921
C    -2.4827154   -7.2937365    6.8760011
H    -5.2907570  -10.8038696    8.0669389
H    -3.7618927  -10.8824735    8.8957889
C    -4.8627092   -9.0278088    9.3133575
O    -4.7591014   -8.3508685    1.2711327
C    -7.0595493   -8.5005383    0.4465601
C    -7.9619215   -9.7329342    0.5339848
C    -7.8002864   -9.4972641    3.0932293
C    -8.1589144  -11.7387253    2.1367308
H    -6.0465756  -12.2464293    0.2690753
H    -5.2445733  -10.9269460   -0.5268160
C    -7.4444807  -10.7344367   -0.5003932
H    -5.7664918  -16.3623902   -1.8716993
H    -6.1090488  -17.1346007   -0.3367104
H    -5.2592950   -6.7714709    6.7567077
H    -6.4007764   -7.8353099    7.5524137
H    -4.3360913   -6.8833163    9.0935685
H    -2.2942043   -9.3876598    9.6041192
H    -1.7572943   -7.7202539    9.4773533
H    -1.0886225   -8.9390859    8.4110687
H    -1.5832437   -7.7094995    6.4229187
H    -2.1971297   -6.3699342    7.3788314
H    -3.1566146   -7.0325182    6.0640907
H    -4.3691911   -9.0818159   10.2810667
H    -5.9345610   -9.0089502    9.5022772
H    -7.4365131   -7.6445527    1.0040261
H    -6.8727315   -8.1609859   -0.5719935
H    -9.0258957   -9.5132855    0.4647490
H    -7.4614241   -9.9822192    4.0050675
H    -8.8718554   -9.3198183    3.1886474
H    -7.3030298   -8.5319317    3.0561767
H    -7.9396487  -12.4779943    1.3723930
H    -9.2430799  -11.6369532    2.1934834
H    -7.8238733  -12.1440883    3.0906303
H    -7.3288738  -10.2745737   -1.4803177
H    -8.1251249  -11.5743541   -0.6209521
  83
M-[(C5H4cyHex)2TiCSA]+
C     3.3376254    0.1127870   -0.8925378
C     2.3837859   -0.0119602   -1.9301692
C     1.8484615    1.2581031   -2.2109677
C     2.4492070    2.1844605   -1.3368146
C     3.3687525    1.4748830   -0.5202363
H     3.9728438    1.9008581    0.2592236
Ti    1.2101910    0.7583694   -0.0051072
O    -0.4749859   -0.0652670   -0.9759066
S    -0.2242317   -1.5098445   -0.4945249
O    -0.0559843   -2.4971329   -1.5657465
O     1.0278390   -1.3170130    0.3942692
C    -1.5632294   -2.0062358    0.6147797
C    -2.9612268   -2.0139745    0.0358945
C    -3.7796700   -0.7590267    0.3203142
O    -3.3612185    0.3329662    0.6469737
C    -5.2321974   -1.1461910    0.1513382
H    -5.7081532   -0.5321629   -0.6117654
H    -5.7572345   -0.9588536    1.0857908
C    -5.1358226   -2.6270259   -0.2092065
H    -6.0486849   -3.1911301   -0.0334316
C    -4.6080683   -2.6895918   -1.6438484
H    -4.6687195   -3.6938430   -2.0547077
H    -5.1763799   -2.0389719   -2.3050825
C    -3.1418900   -2.2335785   -1.4941469
H    -2.4473771   -2.9929817   -1.8337749
H    -2.9169860   -1.3263552   -2.0499512
C    -3.9201287   -3.1054059    0.6286815
C    -3.4961651   -4.5356704    0.3295536
H    -3.2542710   -4.7132367   -0.7129758
H    -4.3051341   -5.2140067    0.6009138
H    -2.6272362   -4.8151794    0.9234845
C    -4.1144366   -2.9767304    2.1368139
H    -4.3548858   -1.9685567    2.4636282
H    -4.9221178   -3.6306368    2.4640968
H    -3.2124606   -3.2825018    2.6645744
H    -1.2491908   -2.9983927    0.9210923
H    -1.4826189   -1.3284308    1.4568261
C     1.4412373    2.6724810    1.3642791
C     0.0892480    2.6040938    0.9707546
C    -0.4449932    1.4101133    1.5270927
C     0.5695923    0.7578896    2.2470465
C     1.7516120    1.5221505    2.1225777
H     2.7202637    1.2719772    2.5181011
H     0.4851187   -0.1988266    2.7308975
H    -1.4456908    1.0469652    1.3707359
C    -0.6579720    3.6339518    0.1909132
H     0.0728650    4.3456454   -0.1999391
C    -1.5991429    4.3964976    1.1351741
C    -2.3800204    5.4745943    0.4000520
C    -3.1502308    4.8959433   -0.7774432
C    -2.2224989    4.1446088   -1.7201242
C    -1.4442109    3.0599636   -0.9893216
H    -0.7678086    2.5605479   -1.6836535
H    -2.1325990    2.2962112   -0.6277131
H    -2.7888129    3.7013859   -2.5406499
H    -1.5208927    4.8509597   -2.1738688
H    -3.6771694    5.6873903   -1.3125606
H    -3.9151046    4.2088573   -0.4037196
H    -1.6871916    6.2398520    0.0383689
H    -3.0583434    5.9741062    1.0935237
H    -2.2966179    3.6831065    1.5809498
H    -1.0248346    4.8279351    1.9563345
H     2.1277250    3.4516737    1.0880170
H     2.2381192    3.2377984   -1.2875324
H     1.0536754    1.4625708   -2.9082558
H     2.0845821   -0.9422169   -2.3819304
C     4.1629490   -1.0016324   -0.3453799
C     4.4081874   -0.9087117    1.1587719
C     5.2844771   -2.0496920    1.6545056
C     6.6039449   -2.1072954    0.8997082
C     6.3729966   -2.2028658   -0.6006687
C     5.4966115   -1.0661733   -1.1053491
H     5.3046700   -1.1759935   -2.1733741
H     6.0195331   -0.1149652   -0.9767593
H     7.3241931   -2.1977554   -1.1349796
H     5.8918945   -3.1573429   -0.8319479
H     7.2023584   -2.9514445    1.2455166
H     7.1835641   -1.2055200    1.1183363
H     5.4618153   -1.9399937    2.7254759
H     4.7521174   -2.9960425    1.5238096
H     4.8915719    0.0427087    1.3913231
H     3.4538254   -0.9143160    1.6858600
H     3.6263604   -1.9328827   -0.5428794
  83
P-[(C5H4cyHex)2TiCSA]+
C    -2.8285188   -0.6316573   -1.1198323
C    -1.5502232   -1.2277663   -1.2930234
C    -0.7245349   -0.3275873   -1.9853639
C    -1.4754759    0.8434050   -2.2391900
C    -2.7760235    0.6379656   -1.7337564
H    -3.5867878    1.3425262   -1.7608659
Ti   -1.2385344    0.6757353    0.0618698
O    -0.6029553   -0.8457639    1.3691256
S     0.9070899   -0.5329543    1.2251421
O     1.5724518   -0.2179857    2.4924103
O     0.8763651    0.6152343    0.1968994
C     1.6537411   -1.9914826    0.4673328
C     3.0920996   -1.8712387    0.0181374
C     3.2797171   -1.4979655   -1.4484948
O     2.4685177   -0.9712419   -2.1823177
C     4.6762684   -1.9432906   -1.8269101
H     4.6102213   -2.6498466   -2.6524342
H     5.2679004   -1.0977394   -2.1757050
C     5.1852614   -2.5643156   -0.5273508
H     6.0166038   -3.2539649   -0.6560821
C     5.4573212   -1.4020175    0.4299393
H     5.9851634   -1.7278634    1.3226191
H     6.0685008   -0.6341763   -0.0400774
C     4.0401552   -0.8946737    0.7712708
H     3.8391255   -0.9442121    1.8354354
H     3.8693328    0.1345836    0.4634539
C     3.9067596   -3.2105541    0.0691463
C     4.1012499   -3.7669639    1.4720858
H     3.1726756   -4.1863004    1.8558793
H     4.8323706   -4.5747448    1.4407225
H     4.4529546   -3.0342803    2.1907882
C     3.3007833   -4.3110049   -0.7960754
H     3.0512241   -3.9893854   -1.8039558
H     3.9959081   -5.1458129   -0.8787214
H     2.3866904   -4.6903079   -0.3424303
H     1.5389032   -2.7370010    1.2475811
H     0.9975719   -2.2359556   -0.3603227
C    -2.9712149    2.0038739    0.8313019
C    -2.2813271    1.5560194    1.9749681
C    -0.9889891    2.1114746    1.9446814
C    -0.8666349    2.9222517    0.7904292
C    -2.0947332    2.8452677    0.0976445
H    -2.3223776    3.3273122   -0.8357307
C     0.3426246    3.7059105    0.4086097
C     0.1988479    5.1551775    0.8963996
C     1.4351804    5.9776459    0.5631933
C     1.7563361    5.9320519   -0.9232971
C     1.8885574    4.4985282   -1.4142537
C     0.6486372    3.6798158   -1.0879979
H    -0.2042192    4.0816542   -1.6410013
H     0.7858178    2.6513590   -1.4197837
H     2.0723045    4.4788464   -2.4898266
H     2.7591703    4.0324536   -0.9433374
H     2.6711615    6.4899524   -1.1302474
H     0.9566173    6.4300668   -1.4800119
H     1.2912833    7.0083702    0.8912352
H     2.2870123    5.5883726    1.1285988
H    -0.6784961    5.6005803    0.4191219
H     0.0095305    5.1659345    1.9708274
H     1.1943735    3.2640285    0.9321583
H    -0.1932841    1.9125670    2.6424490
H    -2.6495788    0.8461226    2.6967549
H    -3.9778217    1.7431304    0.5570896
H    -1.1168597    1.7404868   -2.7134234
H     0.3197118   -0.4740939   -2.1997787
H    -1.2554284   -2.1873240   -0.9087369
C    -4.0332177   -1.2521795   -0.4949599
H    -4.7432276   -0.4497666   -0.2788493
C    -4.7034403   -2.1972842   -1.5037080
C    -5.9611868   -2.8277037   -0.9249054
C    -5.6729790   -3.5484028    0.3838526
C    -5.0006847   -2.6221065    1.3862674
C    -3.7406061   -1.9924700    0.8103279
H    -2.9980596   -2.7727103    0.6262064
H    -3.2985587   -1.3124682    1.5393166
H    -4.7578354   -3.1633717    2.3022406
H    -5.7001236   -1.8303773    1.6711461
H    -6.5944484   -3.9559180    0.8028635
H    -5.0173320   -4.4022612    0.1872088
H    -6.3975841   -3.5148331   -1.6518139
H    -6.7069286   -2.0461822   -0.7509607
H    -3.9916114   -2.9817165   -1.7759148
H    -4.9332234   -1.6520851   -2.4206597
  113
K17h
C    -1.1680618  -13.0477001    1.0787865
C    -1.1614343  -11.7109747    1.5544938
C    -1.9394365  -13.5398746   -0.0996825
C    -1.1101346  -13.3458820   -1.3770740
H    -0.8081577  -12.3008755   -1.4617583
Ti   -1.9789826  -13.0682149    3.3529535
C    -0.2556020  -13.7711941    1.8705234
C    -0.2332841  -11.6132058    2.6008319
H    -1.8019758  -10.9232859    1.2033581
H    -2.8205002  -12.9038629   -0.1933568
C    -2.4060148  -14.9876443    0.0139620
H    -0.1895048  -13.9319012   -1.2953909
C    -1.8849831  -13.7789763   -2.6129081
O    -2.2461506  -11.6054345    4.6265206
O    -3.7113400  -12.8263434    2.4807965
C    -1.8694178  -14.1602034    5.5508250
C    -1.0723561  -14.8708594    4.6334905
C    -1.9183403  -15.4156304    3.6336904
C    -3.2378580  -15.0377148    3.9353800
C    -3.2076387  -14.2422255    5.0915931
C     0.3102641  -12.8906964    2.8263596
H    -0.0216807  -14.8147819    1.7714229
H    -0.0090711  -10.7140915    3.1450637
C    -3.1724170  -15.4274725   -1.2248850
H    -3.0291386  -15.1024011    0.8996224
H    -1.5405061  -15.6423719    0.1476244
H    -2.7500695  -13.1209419   -2.7408245
H    -1.2663290  -13.6533503   -3.5035187
C    -2.3630395  -15.2189103   -2.4960106
S    -2.3778762  -10.0361175    4.6994669
S    -4.7340873  -11.8346239    1.8316403
C    -1.4379910  -13.4891017    6.8091623
H    -0.0054943  -14.9896129    4.6784096
H    -1.6075460  -16.0264261    2.8063560
H    -4.1046807  -15.2377996    3.3305300
H    -4.0466703  -13.7235067    5.5251006
H     1.0364709  -13.1527792    3.5757218
H    -3.4707286  -16.4732051   -1.1283329
H    -4.0989203  -14.8494909   -1.2945646
H    -1.4956566  -15.8865909   -2.4836313
H    -2.9537973  -15.4954422   -3.3714882
O    -2.2869331   -9.4055478    3.3691970
O    -3.5648289   -9.7271997    5.5236851
C    -0.8967542   -9.6364213    5.6859947
O    -4.1357343  -11.0867702    0.6991982
O    -5.3919953  -11.0420000    2.8839370
C    -5.8892061  -13.0619671    1.1412552
H    -2.0249346  -12.5714959    6.9044319
C    -1.7783058  -14.3757685    8.0162121
C     0.0385112  -13.1118869    6.8335495
H    -1.1492114  -10.0009100    6.6764000
H    -0.1017076  -10.2518875    5.2800554
C    -0.4997464   -8.1836187    5.7077427
H    -5.3263822  -13.5091248    0.3265830
H    -6.0170914  -13.8029976    1.9243990
C    -7.2178991  -12.5241871    0.6742918
H    -1.2483185  -15.3275759    7.9139913
H    -2.8434700  -14.6115728    8.0103621
C    -1.3878500  -13.7105832    9.3279546
C     0.4201106  -12.4361150    8.1420334
H     0.6445035  -14.0144417    6.7144035
H     0.2707916  -12.4688065    5.9856873
C     0.4925886   -7.7836747    4.6250778
C     0.2957329   -7.7116517    6.9745574
C    -1.6262739   -7.1141022    5.6264143
C    -8.3252330  -12.6067779    1.7186960
C    -7.8997340  -13.3063355   -0.4996856
C    -7.2887485  -11.0575515    0.1589695
H    -1.6073535  -14.3781809   10.1635304
H    -2.0043505  -12.8183257    9.4728717
C     0.0803275  -13.3101867    9.3402743
H     1.4829291  -12.1860396    8.1398071
H    -0.1200258  -11.4889149    8.2288289
O     0.7859507   -8.4133996    3.6298990
C     1.1117661   -6.4728632    5.0775406
C     0.4641374   -6.2612323    6.4469327
C    -0.4965399   -7.8043219    8.2698828
C     1.6113463   -8.4583275    7.1718553
H    -1.9842732   -7.0045703    4.6067714
H    -2.4735460   -7.4417442    6.2211476
C    -0.9799570   -5.8288641    6.1838335
O    -8.1946559  -12.7790963    2.9114790
C    -9.6360058  -12.4946738    0.9592406
C    -9.1662760  -12.4088511   -0.4928138
C    -8.1668306  -14.7708063   -0.1686494
C    -7.1271677  -13.2570241   -1.8092892
H    -6.4060988  -10.8421473   -0.4342154
H    -7.2857321  -10.3547712    0.9874928
C    -8.5841107  -11.0056331   -0.6780135
H     0.3242287  -12.7928600   10.2701848
H     0.7005192  -14.2117404    9.3140836
H     2.1943317   -6.5839885    5.1152414
H     0.8974791   -5.6786857    4.3626964
H     1.0240591   -5.6043872    7.1101134
H    -1.4939516   -7.3824904    8.2044628
H     0.0357138   -7.2762045    9.0612658
H    -0.6015145   -8.8408861    8.5873924
H     1.4248373   -9.4894203    7.4684922
H     2.1921752   -7.9911560    7.9668248
H     2.2368362   -8.4886428    6.2831931
H    -1.4735634   -5.4946936    7.0933830
H    -1.0260135   -5.0037122    5.4754520
H   -10.2470666  -13.3702314    1.1728879
H   -10.2005062  -11.6237064    1.2911618
H    -9.9205251  -12.6905539   -1.2252278
H    -7.2306932  -15.3247084   -0.1078838
H    -8.7674344  -15.2297269   -0.9536533
H    -8.6882828  -14.9197393    0.7735634
H    -6.7841619  -12.2647118   -2.0821899
H    -7.7574179  -13.6254255   -2.6192432
H    -6.2516139  -13.9036909   -1.7672416
H    -9.2733182  -10.2401689   -0.3259921
H    -8.3752715  -10.7894532   -1.7232473
  113
(TS10)
C    -1.0099068  -13.2412890    0.9275532
C    -0.7570794  -11.9057042    1.3605309
C    -1.7881355  -13.6394522   -0.2880533
C    -0.8663663  -13.6226839   -1.5246860
H    -0.4074730  -12.6317871   -1.6279156
Ti   -1.9830632  -12.9677574    3.1295330
C    -0.3332920  -14.1016935    1.8227743
C     0.0898910  -11.9504410    2.4867780
H    -1.1860027  -11.0129476    0.9235907
H    -2.5648332  -12.8773366   -0.4463050
C    -2.4669190  -15.0076990   -0.1534409
H    -0.0494652  -14.3417984   -1.3647856
C    -1.6390811  -13.9941455   -2.7913931
O    -2.0632305  -11.3496930    4.2568620
O    -3.4440933  -12.3626631    1.9278131
C    -2.1316331  -13.9059285    5.3675969
C    -1.5217781  -14.8587474    4.5188897
C    -2.4644788  -15.2490327    3.5271934
C    -3.6648048  -14.5447572    3.7723514
C    -3.4559241  -13.7013000    4.8837501
C     0.3323488  -13.3074067    2.7968394
H    -0.3096260  -15.1808156    1.7756783
H     0.4273229  -11.0955496    3.0541522
C    -3.2271137  -15.3898555   -1.4230213
H    -3.1455076  -15.0002621    0.7084133
H    -1.7034029  -15.7736479    0.0458575
H    -2.4051664  -13.2279027   -2.9834948
H    -0.9622946  -13.9892386   -3.6544404
C    -2.3148829  -15.3588822   -2.6495947
S    -1.9665253   -9.7895771    4.3161909
S    -4.9389894  -11.9036563    1.8956751
C    -1.5415803  -13.2979240    6.6030220
H    -0.5174331  -15.2467495    4.6132976
H    -2.3036402  -15.9835829    2.7511388
H    -4.5712875  -14.6005469    3.1865678
H    -4.1658850  -12.9838345    5.2720590
H     0.9484813  -13.6727093    3.6062048
H    -3.6793547  -16.3817261   -1.3021640
H    -4.0555185  -14.6834501   -1.5735657
H    -1.5431011  -16.1356846   -2.5458416
H    -2.8876700  -15.5968983   -3.5543149
O    -0.7067247   -9.2888787    3.7365819
O    -3.2132593   -9.2018075    3.8044838
C    -1.9229886   -9.5967704    6.1223530
O    -4.9883884  -10.4663338    1.5890856
O    -5.6896766  -12.3692950    3.0762815
C    -5.5030123  -12.8091172    0.4229360
H    -2.1060200  -12.3804079    6.8220384
C    -1.7517736  -14.2630519    7.7894865
C    -0.0545744  -12.9402529    6.4729597
H    -2.9128599   -9.9335557    6.4496539
H    -1.1669456  -10.3119876    6.4617990
C    -1.5989550   -8.2132520    6.6442103
H    -4.8852802  -12.4050325   -0.3862173
H    -5.2216935  -13.8543714    0.5979085
C    -6.9840347  -12.7130801    0.0931561
H    -1.2411833  -15.2109689    7.5637516
H    -2.8198604  -14.4904557    7.8932297
C    -1.1949611  -13.6785780    9.0883502
C     0.5058837  -12.3682472    7.7769905
H     0.5125434  -13.8461198    6.2133903
H     0.0874951  -12.2263252    5.6519757
C    -0.1241210   -8.0176914    6.9879286
C    -2.2416560   -7.8477312    8.0289085
C    -1.9611461   -6.9669096    5.7770528
C    -7.7330626  -14.0201405    0.3417172
C    -7.3495246  -12.4614149   -1.4104698
C    -7.8798588  -11.6550435    0.8235938
H    -1.3448520  -14.3904599    9.9092928
H    -1.7597732  -12.7703205    9.3471455
C     0.2864594  -13.3269335    8.9470495
H     1.5717593  -12.1425320    7.6537228
H     0.0115287  -11.4111561    8.0014808
O     0.8019486   -8.7119827    6.6261958
C    -0.0516301   -6.8254931    7.9336919
C    -1.5349700   -6.4604348    8.1052885
C    -3.7666136   -7.7592364    7.9982176
C    -1.8424146   -8.8212848    9.1431063
H    -1.2374778   -6.8282649    4.9686385
H    -2.9369802   -7.1177758    5.3095009
C    -1.9728052   -5.7895575    6.7907932
O    -7.3680975  -14.9354675    1.0498717
C    -9.0066903  -13.9604538   -0.4889863
C    -8.8834772  -12.5878986   -1.1698876
C    -6.7846991  -13.5279529   -2.3551361
C    -6.9154945  -11.0913544   -1.9276859
H    -7.3407990  -10.7082460    0.8941873
H    -8.1086333  -11.9721844    1.8444222
C    -9.1407756  -11.5380097   -0.0754369
H     0.6641370  -12.8838329    9.8767005
H     0.8624449  -14.2480353    8.7742598
H     0.4384690   -7.1365654    8.8626639
H     0.5549175   -6.0218748    7.5008243
H    -1.7574433   -5.8865363    9.0096716
H    -4.1538764   -7.1656676    7.1681706
H    -4.1228098   -7.3076298    8.9314967
H    -4.2119521   -8.7579891    7.9299701
H    -2.3249358   -9.7936929    8.9878156
H    -2.1782341   -8.4404892   10.1140349
H    -0.7645067   -8.9979309    9.2067965
H    -2.9690428   -5.3469795    6.8753862
H    -1.2833314   -4.9900707    6.5034408
H    -9.0124282  -14.8008229   -1.1920331
H    -9.8923079  -14.0640299    0.1479132
H    -9.4945797  -12.4740565   -2.0700515
H    -5.7123076  -13.3684793   -2.5140332
H    -7.2701563  -13.4556839   -3.3348565
H    -6.9120629  -14.5519260   -1.9903785
H    -7.2330101  -10.2625890   -1.2928427
H    -7.3315110  -10.9306092   -2.9292775
H    -5.8242182  -11.0400853   -2.0167274
H   -10.0618538  -11.7533127    0.4744514
H    -9.2382501  -10.5328893   -0.4946756
  113
(TS11)
C     0.1330588  -12.2564654    1.6999699
C    -0.9321763  -11.3410988    1.5261039
C     0.7815461  -13.0101654    0.5707040
C     1.5845842  -11.9759032   -0.2571436
H     0.9212812  -11.1603816   -0.5677207
Ti   -1.6801692  -12.7243301    3.3110446
C     0.6152386  -12.0769933    3.0314000
C    -1.0519227  -10.5436383    2.6971182
H    -1.5465498  -11.2467678    0.6402045
H    -0.0065991  -13.4043403   -0.0899925
C     1.7122644  -14.1580728    0.9778052
H     2.3517632  -11.5344221    0.3960785
C     2.2508899  -12.6160124   -1.4749372
O    -1.9804200  -12.2885661    5.2393977
O    -3.4826092  -12.1553755    2.7799249
C    -2.8771069  -14.7600603    4.0095229
C    -1.5474770  -14.8295622    4.5097197
C    -0.6462730  -14.8462722    3.4284771
C    -1.4121605  -14.7910431    2.2277169
C    -2.7745986  -14.7570745    2.5950374
C    -0.0854287  -10.9911337    3.6159162
H     1.4231544  -12.6263175    3.4964592
H    -1.7794312   -9.7671258    2.8720552
C     2.3682343  -14.8041563   -0.2460991
H     1.1725316  -14.9257755    1.5380205
H     2.4957527  -13.7654296    1.6420958
H     1.4730745  -12.9801475   -2.1618436
H     2.8265876  -11.8571200   -2.0190179
C     3.1513219  -13.7818079   -1.0680356
S    -2.6743163  -11.0918893    5.9744007
S    -4.4533675  -11.1064056    2.1463448
C    -4.1406024  -14.6600008    4.8173681
H    -1.2635786  -14.8052185    5.5520567
H     0.4283126  -14.9096867    3.5100463
H    -1.0390895  -14.8208911    1.2146381
H    -3.5970517  -14.6735431    1.8986511
H     0.0626851  -10.5946541    4.6098728
H     3.0244438  -15.6213539    0.0767884
H     1.5863718  -15.2546175   -0.8757568
H     3.9895823  -13.4005657   -0.4666833
H     3.5852673  -14.2573584   -1.9562041
O    -2.8709350   -9.9399662    5.0852729
O    -3.8582103  -11.6183436    6.6791598
C    -1.4229689  -10.6641334    7.2397188
O    -3.7312082  -10.1845490    1.2463607
O    -5.2925483  -10.5102517    3.1886407
C    -5.4680356  -12.2187827    1.1194614
H    -4.4522115  -13.6029145    4.8255066
C    -5.2812060  -15.4735083    4.1834603
C    -3.9221324  -15.0810341    6.2762598
H    -1.5173399  -11.4397101    8.0074522
H    -0.4453239  -10.7552976    6.7562346
C    -1.6182242   -9.2768611    7.8111914
H    -4.7975502  -12.5498349    0.3178572
H    -5.7113349  -13.0660508    1.7706764
C    -6.7346776  -11.5933021    0.5721498
H    -4.9739276  -16.5282307    4.1157078
H    -5.4666798  -15.1298561    3.1580917
C    -6.5675044  -15.3601408    5.0025016
C    -5.2135493  -14.9836861    7.0883132
H    -3.5464150  -16.1162904    6.2976677
H    -3.1569113  -14.4415167    6.7304272
C    -1.0216143   -8.1527856    6.9684565
C    -0.8740246   -8.9575834    9.1628858
C    -3.0829977   -8.8487680    8.1409310
C    -7.9472596  -11.7370854    1.4915461
C    -7.3286031  -12.2568397   -0.7235118
C    -6.7007198  -10.0838888    0.1747321
H    -7.3591030  -15.9611023    4.5379180
H    -6.9088611  -14.3148513    4.9867790
C    -6.3395971  -15.7975617    6.4499864
H    -5.0311177  -15.3213324    8.1164660
H    -5.5129300  -13.9278431    7.1452001
O    -0.5457310   -8.2438997    5.8567891
C    -0.9902091   -6.9176496    7.8618186
C    -1.4121952   -7.4936846    9.2258040
C    -1.3207326   -9.8312426   10.3337519
C     0.6518434   -9.0498097    9.0539340
H    -3.6150162   -8.5465345    7.2350713
H    -3.6246130   -9.7036535    8.5548144
C    -2.9340635   -7.6954144    9.1675842
O    -7.9429766  -12.0762895    2.6544501
C    -9.1771380  -11.4756857    0.6292554
C    -8.5614549  -11.3022262   -0.7686813
C    -7.6888974  -13.7331263   -0.5274185
C    -6.4232462  -12.1457215   -1.9491761
H    -5.7497796   -9.8561186   -0.3123978
H    -6.7651421   -9.4439025    1.0594583
C    -7.9064989   -9.9108278   -0.7878490
H    -7.2642987  -15.6904199    7.0308653
H    -6.0724910  -16.8651268    6.4674062
H     0.0164985   -6.4882146    7.8463976
H    -1.6769558   -6.1508908    7.4835527
H    -1.0573050   -6.9180470   10.0860031
H    -2.4038621   -9.9465259   10.4061803
H    -0.9638856   -9.3901549   11.2720677
H    -0.8817424  -10.8318502   10.2555538
H     0.9632035  -10.0921998    8.9220207
H     1.1120799   -8.6813382    9.9776107
H     1.0689058   -8.4753871    8.2218817
H    -3.3413636   -7.9730064   10.1439714
H    -3.4485329   -6.7851156    8.8452729
H    -9.8596155  -12.3278031    0.7134185
H    -9.7173391  -10.5903720    0.9842946
H    -9.2535172  -11.4954226   -1.5938392
H    -6.7794774  -14.3397746   -0.4473878
H    -8.2534324  -14.0991583   -1.3922504
H    -8.2877556  -13.9229055    0.3680640
H    -6.0193889  -11.1438115   -2.1060024
H    -6.9907009  -12.4246169   -2.8450054
H    -5.5784058  -12.8389694   -1.8705737
H    -8.6009445   -9.1376472   -0.4457541
H    -7.5776413   -9.6326697   -1.7930528
  107
P-[(C5H4(aMe)cyBu)2TiCSA2]
Ti   -0.0000954    1.2624346    0.0064580
O    -1.4464379   -0.0533595    0.0926404
S    -1.9391693   -1.3311831   -0.6843417
O    -3.1335563   -0.9880042   -1.4946853
O    -0.8340792   -1.9878173   -1.4132161
C    -2.3858012   -2.3941666    0.7111333
C    -3.5949260   -2.0326124    1.5440316
C    -3.3218025   -2.1403837    3.0445332
O    -2.2405393   -2.0673996    3.5912193
C    -4.6709809   -2.3001758    3.7164996
H    -4.7049814   -3.2609007    4.2267073
C    -5.6339284   -2.2075713    2.5341767
H    -6.6254007   -2.6093011    2.7318323
C    -5.6103514   -0.7463757    2.0798591
H    -6.3916787   -0.5359577    1.3542103
H    -5.7618268   -0.0687889    2.9175710
C    -4.2079740   -0.5993519    1.4537935
H    -4.2625361   -0.3015999    0.4153342
H    -3.5865718    0.1300959    1.9628268
C    -4.8575781   -2.9346825    1.4061021
C    -5.5239870   -2.8551883    0.0425241
H    -4.8779078   -3.2837857   -0.7218610
H    -6.4504449   -3.4293177    0.0524263
H    -5.7578146   -1.8442058   -0.2694455
C    -4.5785788   -4.4050589    1.7054368
H    -3.9836809   -4.5649053    2.6006873
H    -5.5167677   -4.9445804    1.8304650
H    -4.0463610   -4.8704423    0.8776981
H    -4.8163433   -1.5304724    4.4729959
H    -1.4790753   -2.3952098    1.3110974
H    -2.4944223   -3.3731078    0.2544758
O     1.4442787   -0.0552836   -0.0875758
S     1.9367650   -1.3392092    0.6798816
O     3.1300280   -1.0023716    1.4946089
O     0.8315102   -2.0025902    1.4023484
C     2.3859186   -2.3904479   -0.7239856
C     3.5950619   -2.0206235   -1.5534513
C     3.3217144   -2.1108829   -3.0549950
O     2.2404686   -2.0321048   -3.6006733
C     4.6708683   -2.2624464   -3.7290287
H     4.7041028   -3.2163584   -4.2519511
H     4.8165583   -1.4827877   -4.4752577
C     5.6340515   -2.1858583   -2.5456759
H     6.6249650   -2.5864459   -2.7483779
C     5.6125556   -0.7305410   -2.0732456
H     6.3937493   -0.5304904   -1.3444568
H     5.7657599   -0.0426443   -2.9022460
C     4.2099897   -0.5892480   -1.4463835
H     4.2639056   -0.3034537   -0.4046190
H     3.5898542    0.1467928   -1.9474070
C     4.8567403   -2.9260062   -1.4266573
C     5.5231356   -2.8643434   -0.0620924
H     4.8784471   -3.3059489    0.6960315
H     5.7545456   -1.8573770    0.2647171
H     6.4511464   -3.4359736   -0.0803418
C     4.5764872   -4.3922748   -1.7446771
H     5.5143161   -4.9310244   -1.8758486
H     3.9823367   -4.5404006   -2.6424287
H     4.0432535   -4.8680017   -0.9234367
H     1.4794695   -2.3868378   -1.3243070
H     2.4953518   -3.3729239   -0.2752605
C     1.1792153    2.2182522   -1.7749775
C     0.1949509    3.1655272   -1.4323359
C    -1.0823197    2.6308054   -1.7235919
C    -0.8561441    1.3451287   -2.2806979
C     0.5180649    1.0946681   -2.3194757
H     0.9731901    0.1704258   -2.6266883
H    -1.6258697    0.6612302   -2.5899116
C    -2.4107520    3.3107365   -1.6391846
C    -2.3256970    4.7246973   -1.0961040
H    -1.6558417    5.3415455   -1.6943240
H    -3.3075136    5.1938688   -1.1135389
H    -1.9778979    4.7407629   -0.0667059
C    -3.5883740    2.5188269   -0.9943330
H    -3.3902218    1.4535332   -0.9717781
H    -3.8873062    2.8453967    0.0009759
C    -4.4930155    2.9071837   -2.1747405
H    -5.1168484    2.1188494   -2.5899689
H    -5.1223465    3.7680514   -1.9586334
C    -3.2329380    3.2836274   -2.9715368
H    -2.9104462    2.4810160   -3.6294823
H    -3.2428831    4.2165435   -3.5344101
H     0.3858680    4.1397283   -1.0287064
H     2.2386662    2.3240582   -1.6221486
C     0.8598491    1.3350828    2.2887745
C     1.0833411    2.6249247    1.7402384
C    -0.1950498    3.1614059    1.4575972
C    -1.1776690    2.2108272    1.7955591
C    -0.5142617    1.0836427    2.3299596
H    -0.9682360    0.1571232    2.6320073
H    -2.2377375    2.3173417    1.6475508
H    -0.3854162    4.1404845    1.0651365
C     2.4111545    3.3062171    1.6567929
C     2.3269853    4.7247063    1.1247220
H     1.6517774    5.3356850    1.7228676
H     3.3079993    5.1949943    1.1537073
H     1.9874866    4.7509640    0.0923541
C     3.5872862    2.5181768    1.0045738
H     3.8833549    2.8494390    0.0098442
H     3.3888824    1.4528293    0.9776326
C     4.4949432    2.9014335    2.1841277
H     5.1232665    2.1130789    2.5925692
H     5.1203313    3.7657323    1.9703478
C     3.2364517    3.2698367    2.9870352
H     2.9166063    2.4609378    3.6384349
H     3.2462076    4.1976355    3.5582588
H     1.6302655    0.6489464    2.5911807
  107
M-[(C5H4(aMe)cyBu)2TiCSA2]
Ti    0.7126515    2.1737971   -0.1848621
O     2.0137130    0.7322851   -0.0416202
S     2.6212924   -0.2281812    1.0591709
O     4.0220866    0.1807612    1.3163457
O     1.7371452   -0.3424315    2.2362771
C     2.6009369   -1.7638862    0.1008771
C     2.9277525   -3.0442858    0.8248292
C     3.6624123   -4.0170898   -0.1086724
O     4.2745190   -3.7283245   -1.1163023
C     3.5070540   -5.3957746    0.4959603
H     2.9607740   -6.0307105   -0.1999664
C     2.7330972   -5.0952461    1.7759546
H     2.2337499   -5.9582399    2.2109743
C     3.7113399   -4.3794659    2.7143601
H     3.3100772   -4.2880718    3.7203899
H     4.6531706   -4.9196603    2.7935221
C     3.8838228   -2.9950878    2.0521137
H     3.5746461   -2.1953238    2.7166110
H     4.9072725   -2.7801110    1.7542429
C     1.7721285   -3.9565081    1.3401883
C     0.9618981   -3.3842067    2.4926506
H     0.3360312   -2.5666006    2.1503095
H     0.3102011   -4.1643039    2.8901241
H     1.5695434   -3.0102738    3.3093839
C     0.7914704   -4.3546396    0.2399112
H     0.1304880   -3.5272040   -0.0056932
H     1.2721488   -4.6708714   -0.6834184
H     0.1644585   -5.1779100    0.5827433
H     4.4813019   -5.8568369    0.6549667
H     3.3266657   -1.5874937   -0.6903672
H     1.6108681   -1.7876482   -0.3440838
O    -0.3193300   -1.0432676   -1.1723471
S    -1.2647722   -0.4649171   -0.1956468
O    -1.5021166   -1.2028837    1.0598546
O    -0.8351245    1.0036045    0.1998740
C    -2.8658002   -0.1612634   -1.0395602
C    -3.9596222   -1.1742248   -0.8388935
C    -3.6955297   -2.5970606   -1.3154699
O    -2.6213414   -3.1157337   -1.5280066
C    -5.0604407   -3.2486003   -1.4756572
H    -5.1763962   -3.5896368   -2.5029714
H    -5.1411806   -4.1270560   -0.8363467
C    -6.0129249   -2.1156964   -1.0968933
H    -7.0256723   -2.2353797   -1.4765112
C    -5.9126302   -1.9453997    0.4207151
H    -6.6754937   -1.2710369    0.8018963
H    -6.0408113   -2.8947757    0.9369671
C    -4.4945032   -1.3672041    0.6079080
H    -4.5035993   -0.4076415    1.1181500
H    -3.8401980   -2.0131328    1.1818389
C    -5.2762199   -0.8611603   -1.6331396
C    -5.9403786    0.4515420   -1.2449292
H    -6.0847871    0.5683606   -0.1760757
H    -6.9207006    0.5172300   -1.7172851
H    -5.3531254    1.2986140   -1.5953457
C    -5.0812994   -0.8581326   -3.1471526
H    -4.5741201    0.0508361   -3.4649331
H    -6.0490154   -0.8846856   -3.6473456
H    -4.4970011   -1.6977757   -3.5149149
H    -2.6019167   -0.0760423   -2.0885259
H    -3.1826171    0.8118146   -0.6802941
C     1.8189574    2.8634952    1.8132509
C     0.5241122    2.5043890    2.2235253
C    -0.3968432    3.4113564    1.6508174
C     0.3410315    4.2978742    0.8418681
C     1.7130577    3.9629799    0.9414194
H     2.5261396    4.4658585    0.4502082
H    -0.0697822    5.1042511    0.2614234
C    -1.8492538    3.5304970    1.9628440
C    -2.0364620    4.7459800    2.8688535
H    -3.0821380    4.8619233    3.1505415
H    -1.7186515    5.6601157    2.3685394
H    -1.4515316    4.6392576    3.7821021
C    -2.5961854    2.2961312    2.5295759
H    -2.1299137    1.3662929    2.2232581
H    -2.7542035    2.2839895    3.6073699
C    -3.7987396    2.6528455    1.6357662
H    -4.2929466    1.8317242    1.1237880
H    -4.5571304    3.2265352    2.1641829
C    -2.8704994    3.5434128    0.7922170
H    -2.4842641    3.0139493   -0.0727735
H    -3.2415067    4.5192461    0.4802908
H     0.2766717    1.6502719    2.8262063
H     2.7297303    2.3558897    2.0762921
C    -0.1113674    3.4431232   -1.9709015
C    -0.3027178    2.0985050   -2.3402049
C     0.9578213    1.5077484   -2.5139974
C     1.9520981    2.4916301   -2.2969479
C     1.2837518    3.6830257   -1.9503443
H     1.7565228    4.6204466   -1.7201074
C     3.4205845    2.3480046   -2.5206325
C     3.8032901    3.1563485   -3.7571641
H     4.8670430    3.0543984   -3.9681763
H     3.2517045    2.8119581   -4.6320065
H     3.5888430    4.2152449   -3.6163588
C     4.0108576    0.9173162   -2.5849187
H     4.2223108    0.5306483   -3.5812007
H     3.3928161    0.2056881   -2.0508598
C     5.2018471    1.3880712   -1.7295546
H     5.4903585    0.7364031   -0.9104107
H     6.0810586    1.6222542   -2.3263038
C     4.3933427    2.6379940   -1.3413921
H     3.9132224    2.5080169   -0.3785459
H     4.8999815    3.6024211   -1.3665467
H     1.1347080    0.4680266   -2.7179902
H    -1.2492309    1.5979237   -2.4107032
H    -0.8827208    4.1592021   -1.7499088
109
P-[(C5H4tBu)(C5H4cyHex)TiCSA2]
Ti   -2.2886861   -1.4320666    0.2640749
O    -0.3432778   -1.6408572    0.3401392
S     0.8766636   -1.2048393    1.2301464
O     1.2373793   -2.3116613    2.1413049
O     0.6357628    0.1223631    1.8482012
C     2.1059676   -1.0162367   -0.0924967
C     3.5615168   -1.0021988    0.2890229
C     4.1701297   -2.3649507    0.5900181
O     3.7022285   -3.4487722    0.3085752
C     5.5327341   -2.0902890    1.2006247
H     5.5532508   -2.4589049    2.2250158
H     6.3108061   -2.6204115    0.6522639
C     5.6286174   -0.5651812    1.1110757
H     6.3753000   -0.1277633    1.7712286
C     5.7983750   -0.2211415   -0.3692278
H     6.0442911    0.8285184   -0.5125942
H     6.5949632   -0.8041328   -0.8284683
C     4.4124186   -0.5586791   -0.9516168
H     4.4410655   -1.3453752   -1.7036891
H     3.9372129    0.3050114   -1.4082071
C     4.1741610   -0.1170156    1.4206741
C     3.9289400    1.3725706    1.2365891
H     4.5162859    1.9340175    1.9643069
H     4.1797271    1.7437454    0.2485888
H     2.8797559    1.5963408    1.4131048
C     3.7629241   -0.4822758    2.8458152
H     2.7843171   -0.0775884    3.0821300
H     4.4794719   -0.0503660    3.5458169
H     3.7153671   -1.5507724    3.0281843
H     1.8045030   -0.1019448   -0.5958213
H     1.9192405   -1.8592676   -0.7533571
O    -2.1394902    0.4743238   -0.1581626
S    -1.6236875    1.4363972   -1.2897212
O    -2.7925713    2.1712409   -1.8285353
O    -0.7526507    0.7604784   -2.2707233
C    -0.6244541    2.5574062   -0.2607354
C     0.1638579    3.6067670   -1.0009126
C     1.5596619    3.1876743   -1.4442928
O     1.9939159    2.0603588   -1.5472902
C     2.3300964    4.4709919   -1.6963110
H     3.2189057    4.4819959   -1.0672467
C     1.3063119    5.5454406   -1.3322364
H     1.7395072    6.5140074   -1.0902066
C     0.2780662    5.5673682   -2.4653264
H    -0.3991468    6.4138442   -2.3799988
H     0.7593860    5.6409949   -3.4386996
C    -0.4662161    4.2285297   -2.2802135
H    -1.5310673    4.3668385   -2.1243200
H    -0.3623469    3.5595803   -3.1307930
C     0.5186544    4.8874632   -0.1678846
C    -0.6929605    5.6912230    0.2798804
H    -1.2130709    5.1905789    1.0957959
H    -0.3664690    6.6607441    0.6565525
H    -1.4174406    5.8715274   -0.5077292
C     1.3623883    4.5831760    1.0651365
H     1.7097913    5.5103441    1.5204888
H     0.7703121    4.0545322    1.8110843
H     2.2364233    3.9721894    0.8577199
H     2.6704418    4.5168666   -2.7304287
H     0.0108691    1.8973344    0.3239657
H    -1.3532668    3.0111138    0.4057648
C    -3.0443998   -2.6281710    2.1328296
C    -2.0505833   -1.7586240    2.6157497
C    -2.5130164   -0.4404491    2.4655470
C    -3.8228804   -0.4763549    1.9280994
C    -4.1369017   -1.8343668    1.7103441
H    -5.0603279   -2.2091608    1.3094058
C    -4.7790545    0.6801728    1.7549997
C    -5.4375338    0.6639081    0.3742307
H    -5.9648661   -0.2706310    0.1938477
H    -4.7013750    0.8075721   -0.4112581
H    -6.1661110    1.4716237    0.3036964
C    -5.8680001    0.5191041    2.8276609
H    -5.4352065    0.5043950    3.8274571
H    -6.4289567   -0.4037376    2.6883674
H    -6.5693987    1.3520264    2.7742827
C    -4.0803230    2.0199554    1.9671750
H    -3.6524732    2.0962479    2.9659377
H    -4.7964558    2.8323896    1.8505356
H    -3.2871641    2.1623211    1.2413317
H    -1.9336486    0.4407057    2.6710406
H    -1.0833391   -2.0521459    2.9826189
H    -2.9892157   -3.7011373    2.1004920
C    -3.9103795   -2.3381885   -1.1783579
C    -3.0839933   -1.5290250   -1.9793018
C    -1.8024038   -2.1039127   -1.9962886
C    -1.8276849   -3.2972251   -1.2357352
C    -3.1320820   -3.4321165   -0.7225864
H    -3.4854064   -4.2284255   -0.0936029
C    -0.6725877   -4.2232018   -1.0644991
C    -0.6365722   -4.9449654    0.2786237
H    -0.6294990   -4.2128591    1.0834226
C     0.5866391   -5.8435803    0.3863131
H    -1.5427471   -5.5474380    0.3939844
C    -0.6296358   -5.2372233   -2.2156825
C     0.5902282   -6.1411169   -2.1085330
H    -1.5413026   -5.8418650   -2.1877494
H    -0.6337718   -4.7119348   -3.1724480
H     0.2343544   -3.6182115   -1.1344773
H    -0.9292687   -1.6718533   -2.4501026
H    -3.3693725   -0.6021452   -2.4459022
H    -4.9490507   -2.1676331   -0.9621860
H     0.5810555   -6.3659817    1.3454583
C     0.6510747   -6.8434085   -0.7594594
H     1.4821605   -5.2179875    0.3771080
H     1.5595646   -7.4451167   -0.6883986
H    -0.1897701   -7.5403342   -0.6805029
H     0.5842349   -6.8716495   -2.9202407
H     1.4925962   -5.5361467   -2.2394913
  109
M-[(C5H4tBu)(C5H4cyHex)TiCSA2]
Ti   -2.3417143    0.9035312    0.3145738
O    -0.5496169    1.6906313    0.4123310
S     0.7283596    1.5395256    1.3216701
O     0.7332593    2.6109886    2.3402003
O     0.8886160    0.1527501    1.8152741
C     2.0128943    1.8361279    0.0646279
C     3.3713825    2.1929081    0.6050157
C     3.5823182    3.6864216    0.8305884
O     2.7319964    4.5498534    0.8529758
C     5.0848041    3.8931813    0.9232234
H     5.3880269    4.6345897    0.1857419
H     5.3614953    4.2850240    1.9019507
C     5.6243937    2.4889744    0.6482875
H     6.6508766    2.4666193    0.2869494
C     5.3718218    1.6670458    1.9138405
H     5.8668347    0.6998136    1.8712479
H     5.7431752    2.1772193    2.8008332
C     3.8362649    1.5155305    1.9239599
H     3.3675251    1.9827433    2.7857136
H     3.5256659    0.4750215    1.9256443
C     4.5843444    1.9084009   -0.3479187
C     4.7936059    0.4355031   -0.6608511
H     4.0507736    0.0837732   -1.3748554
H     5.7724322    0.2966684   -1.1209260
H     4.7434709   -0.2105702    0.2091249
C     4.5001418    2.6614183   -1.6716664
H     4.2962130    3.7237228   -1.5623966
H     3.7125317    2.2440397   -2.2981751
H     5.4373062    2.5613141   -2.2188348
H     2.0103812    0.9145900   -0.5104329
H     1.6233550    2.6373248   -0.5542290
O    -1.6208029   -0.8924936    0.0171250
S    -0.6802928   -1.6517640   -0.9821672
O     0.3287917   -0.7380634   -1.5637207
O    -1.5046966   -2.4305227   -1.9365423
C     0.1149057   -2.7557544    0.2218475
C     0.8194436   -3.9908791   -0.2680484
C     1.4301783   -4.7277656    0.9340811
O     1.1201994   -4.5870767    2.0989272
C     2.4557855   -5.6893299    0.3732661
H     3.4386857   -5.4328229    0.7659476
H     2.2375875   -6.7084828    0.6911530
C     2.3194963   -5.4565237   -1.1277156
H     3.1720758   -5.7942686   -1.7134538
C     0.9738196   -6.0674220   -1.5420656
H     0.8675103   -6.1104012   -2.6230654
H     0.8701751   -7.0855966   -1.1711249
C    -0.0555494   -5.1044581   -0.9096609
H    -0.7149136   -4.6576608   -1.6457941
H    -0.6872236   -5.5858082   -0.1640447
C     2.0453311   -3.9304670   -1.2267464
C     1.7478102   -3.4973621   -2.6566723
H     0.8608365   -3.9593609   -3.0768531
H     2.5946708   -3.7629449   -3.2913024
H     1.6109041   -2.4224401   -2.7150992
C     3.1606880   -3.0448757   -0.6866708
H     2.8596540   -2.0013403   -0.7419514
H     3.4219098   -3.2482149    0.3493622
H     4.0632026   -3.1586838   -1.2872668
H     0.7784202   -2.0919878    0.7695669
H    -0.6856995   -3.0365476    0.9003679
C    -2.2225220    0.0872540    2.5814313
C    -3.3966774   -0.4778522    2.0278809
C    -4.2548567    0.5889519    1.7000509
C    -3.6229837    1.8031784    2.0677030
C    -2.3722676    1.4837124    2.6271402
H    -1.6302020    2.1869787    2.9619862
H    -4.0338660    2.7888289    1.9527701
H    -5.2265200    0.5046279    1.2487417
C    -3.6498926   -1.9379736    1.8753042
C    -4.2599955   -2.5082978    3.1627538
H    -3.6240551   -2.2605855    4.0139911
H    -5.2245460   -2.0237103    3.3420223
C    -4.4518444   -4.0145472    3.0614540
C    -4.5105414   -2.3066034    0.6716829
H    -4.0496955   -1.9230021   -0.2367406
H    -5.4906144   -1.8293753    0.7632665
C    -4.6956816   -3.8131914    0.5685500
H    -2.6770121   -2.4162537    1.7460725
H    -1.3378523   -0.4616019    2.8522582
C    -4.0756905    0.9936417   -1.2579020
C    -2.9263609    0.6182062   -1.9780711
C    -2.0257947    1.6952527   -1.9529899
C    -2.6237500    2.7736595   -1.2533572
C    -3.8869752    2.3240774   -0.8163133
H    -4.5993358    2.9010470   -0.2559632
C    -2.1081669    4.1882645   -1.1233778
C    -0.6945753    4.3161817   -1.6798099
H    -0.6505706    4.0400552   -2.7326292
H    -0.0034763    3.6878015   -1.1291520
H    -0.3523101    5.3459917   -1.5902816
C    -3.0436153    5.0827794   -1.9518146
H    -2.6884701    6.1132311   -1.9310769
H    -3.0784436    4.7576127   -2.9910616
H    -4.0589366    5.0687133   -1.5590102
C    -2.1237024    4.6662882    0.3300485
H    -1.4583243    4.0679169    0.9462025
H    -3.1245969    4.6239584    0.7547537
H    -1.7873527    5.7017361    0.3800089
H    -1.0267684    1.6713056   -2.3488869
H    -2.7447646   -0.3478490   -2.4141949
H    -4.9464829    0.3863570   -1.0864689
H    -5.3278006   -4.0539851   -0.2882438
H    -3.7238233   -4.2765621    0.3731182
C    -5.2856226   -4.3938270    1.8457436
H    -5.3692527   -5.4796854    1.7677967
H    -6.3038212   -4.0132843    1.9757119
H    -4.9143399   -4.3937117    3.9749188
H    -3.4706742   -4.4938929    2.9889593
  100
P-[(C5H4tBu)(C5H4Allyl)TiCSA2]
Ti   -2.0236547   -1.4591090    0.2032468
O    -0.0684342   -1.5511828    0.3041657
S     1.1049630   -1.0421249    1.2205816
O     1.5116266   -2.1291937    2.1371236
O     0.7709612    0.2642137    1.8387753
C     2.3473055   -0.7723183   -0.0748420
C     3.7926327   -0.7030171    0.3362809
C     4.4480807   -2.0414067    0.6469578
O     4.0280670   -3.1414398    0.3535305
C     5.7855327   -1.7151658    1.2863449
H     5.7990580   -2.0859770    2.3100229
H     6.5952225   -2.2128362    0.7534372
C     5.8233794   -0.1871120    1.2007307
H     6.5390558    0.2780808    1.8761474
C     6.0095153    0.1658801   -0.2756228
H     6.2181188    1.2241909   -0.4132095
H     6.8368484   -0.3851436   -0.7196519
C     4.6495104   -0.2235108   -0.8863282
H     4.7233349   -1.0064400   -1.6390421
H     4.1499444    0.6217613   -1.3514266
C     4.3464173    0.2038029    1.4804009
C     4.0461944    1.6824876    1.2893235
H     4.6019462    2.2685214    2.0223901
H     4.2944830    2.0601401    0.3031471
H     2.9868525    1.8658918    1.4515696
C     3.9204363   -0.1774430    2.8966373
H     2.9190217    0.1818104    3.1103509
H     4.6002418    0.2890299    3.6109000
H     3.9192462   -1.2465802    3.0808945
H     2.0153747    0.1385807   -0.5649674
H     2.2099140   -1.6078339   -0.7565075
O    -1.9932585    0.4538058   -0.1996528
S    -1.5196649    1.4602553   -1.3135320
O    -2.7230200    2.1376325   -1.8509999
O    -0.6063480    0.8453847   -2.2961259
C    -0.5889405    2.6155117   -0.2592192
C     0.1548340    3.7134324   -0.9751500
C     1.5778570    3.3744099   -1.4007888
O     2.0728359    2.2731062   -1.5125544
C     2.2836901    4.6996535   -1.6226013
H     3.1595189    4.7469770   -0.9771326
C     1.1986224    5.7137738   -1.2633329
H     1.5754310    6.7008111   -1.0020288
C     0.1900080    5.6954932   -2.4145251
H    -0.5325408    6.5038548   -2.3316520
H     0.6841412    5.8072406   -3.3777883
C    -0.4849309    4.3163934   -2.2589489
H    -1.5584919    4.3951214   -2.1216246
H    -0.3289154    3.6642204   -3.1146842
C     0.4275581    5.0003893   -0.1211587
C    -0.8324127    5.7337238    0.3135595
H    -1.3384140    5.1970873    1.1152375
H    -0.5646077    6.7151454    0.7053966
H    -1.5515093    5.8840495   -0.4851531
C     1.2648978    4.7256120    1.1231665
H     1.5444151    5.6642105    1.6012732
H     0.6936797    4.1469110    1.8480653
H     2.1797335    4.1751905    0.9219941
H     2.6395995    4.7787388   -2.6494154
H     0.0725924    1.9790946    0.3225518
H    -1.3464780    3.0216941    0.4060199
C    -2.7153767   -2.7239414    2.0507686
C    -1.7933594   -1.7902996    2.5556383
C    -2.3463794   -0.5072318    2.4089022
C    -3.6436395   -0.6317110    1.8538471
C    -3.8564545   -2.0067477    1.6198820
H    -4.7451109   -2.4426913    1.2025835
C    -4.6810712    0.4529008    1.6825007
C    -5.3357752    0.3939761    0.3013149
H    -5.7938719   -0.5753334    0.1155073
H    -4.6110907    0.5953907   -0.4824690
H    -6.1213015    1.1466424    0.2335768
C    -5.7550559    0.2064860    2.7544219
H    -5.3219479    0.2198222    3.7540178
H    -6.2455130   -0.7550883    2.6118595
H    -6.5167665    0.9847814    2.7051985
C    -4.0853353    1.8408370    1.8989782
H    -3.6590252    1.9443001    2.8957640
H    -4.8629633    2.5960681    1.7914768
H    -3.3106571    2.0492712    1.1689160
H    -1.8341411    0.4110536    2.6301362
H    -0.8134713   -2.0170859    2.9354252
H    -2.5803109   -3.7899520    2.0075514
C    -3.5671062   -2.4334536   -1.2834771
C    -2.7637447   -1.5801923   -2.0626591
C    -1.4539500   -2.0885690   -2.0529374
C    -1.4415346   -3.2852573   -1.2992532
C    -2.7466794   -3.4891461   -0.8152344
H    -3.0630921   -4.3079437   -0.1950756
C    -0.2613396   -4.1790722   -1.0889874
C    -0.1942187   -4.7896293    0.2729631
H     0.0580935   -4.1068767    1.0754290
C    -0.4154507   -6.0702619    0.5383664
H    -0.2951085   -4.9674294   -1.8458026
H     0.6459572   -3.6049259   -1.2767837
H    -0.5934999   -1.6116599   -2.4853895
H    -3.0850836   -0.6680518   -2.5347373
H    -4.6171130   -2.3146216   -1.0891385
H    -0.3530375   -6.4589405    1.5465694
H    -0.6611301   -6.7808421   -0.2427525
  100
M-[(C5H4tBu)(C5H4Allyl)TiCSA2]
Ti   -2.3912697    0.7113542    0.3181552
O    -0.5885995    1.3961787    0.5777747
S     0.6774472    1.1913157    1.4835240
O     0.6448152    2.1481797    2.6110828
O     0.8679723   -0.2342057    1.8345021
C     1.9444941    1.6791320    0.2701067
C     3.2960304    2.0041859    0.8425891
C     3.4594638    3.4441851    1.3204221
O     2.5849171    4.2655428    1.4929789
C     4.9552736    3.6849907    1.4334568
H     5.2210389    4.5594983    0.8419564
H     5.2340581    3.9003798    2.4647230
C     5.5382013    2.3755609    0.9011364
H     6.5568934    2.4593732    0.5270673
C     5.3440001    1.3292098    2.0011780
H     5.8730345    0.4056004    1.7779261
H     5.7161105    1.6854452    2.9600440
C     3.8151770    1.1190564    2.0075949
H     3.3497554    1.4015259    2.9483954
H     3.5399814    0.0841730    1.8246341
C     4.4965417    1.9463458   -0.1679662
C     4.7525394    0.5668544   -0.7513724
H     3.9792563    0.2991242   -1.4695033
H     5.7021701    0.5685834   -1.2873002
H     4.7970089   -0.2226520   -0.0094602
C     4.3496308    2.9251271   -1.3290004
H     4.1053275    3.9391240   -1.0223154
H     3.5640841    2.5954344   -2.0081262
H     5.2767623    2.9690220   -1.9000542
H     1.9678381    0.8352244   -0.4133761
H     1.5152868    2.5328104   -0.2446445
O    -1.7350178   -1.1061015   -0.0635865
S    -0.7198427   -1.7267644   -1.0975794
O     0.2583962   -0.7151047   -1.5535832
O    -1.4804823   -2.4436211   -2.1487589
C     0.1009241   -2.9115200    0.0039492
C     0.9532843   -3.9991806   -0.5924471
C     1.5209748   -4.8626589    0.5469861
O     1.0929713   -4.9310219    1.6804425
C     2.6821751   -5.6377925   -0.0369651
H     3.5966437   -5.3592335    0.4847268
H     2.5411142   -6.7079208    0.1110571
C     2.6563476   -5.1929219   -1.4948862
H     3.5851548   -5.3678887   -2.0342229
C     1.4159369   -5.8399439   -2.1264546
H     1.4111916   -5.7297766   -3.2079035
H     1.3745245   -6.9067259   -1.9140176
C     0.2477047   -5.0663709   -1.4750426
H    -0.3776842   -4.5660810   -2.2064034
H    -0.4051485   -5.7017510   -0.8781574
C     2.2487389   -3.6968241   -1.4024033
C     2.0444721   -3.0822344   -2.7816064
H     1.2367722   -3.5370399   -3.3459648
H     2.9608780   -3.1991326   -3.3619317
H     1.8268301   -2.0227653   -2.7053830
C     3.2209587   -2.8155936   -0.6303158
H     2.8217787   -1.8068490   -0.5575479
H     3.4161651   -3.1578976    0.3834419
H     4.1763315   -2.7541823   -1.1508041
H     0.6610516   -2.2744540    0.6827542
H    -0.7055992   -3.3609757    0.5752234
C    -2.5316730   -0.2953202    2.5268275
C    -3.7543589   -0.6174627    1.8865252
C    -4.3930311    0.6029796    1.5900420
C    -3.5907830    1.6671166    2.0705639
C    -2.4501740    1.1006397    2.6672035
H    -1.6247882    1.6432785    3.0918385
H    -3.8168308    2.7163902    1.9942987
H    -5.3380499    0.7084712    1.0898071
C    -4.3659742   -1.9858266    1.7004142
C    -3.3710880   -3.0908598    2.0352076
H    -2.5032046   -3.0378038    1.3876322
H    -3.0301477   -3.0271142    3.0673302
H    -3.8374329   -4.0654826    1.8992753
C    -5.5466401   -2.0765197    2.6804826
H    -6.3093887   -1.3338076    2.4524756
H    -5.2165764   -1.9186728    3.7066884
H    -6.0059131   -3.0632752    2.6197882
C    -4.8895212   -2.1847471    0.2771696
H    -5.6323608   -1.4334797    0.0162310
H    -5.3668751   -3.1608968    0.1932925
H    -4.0809339   -2.1401690   -0.4475379
H    -1.7613165   -0.9894324    2.8111926
C    -3.9371607    0.9433618   -1.4319591
C    -2.6924457    0.7200210   -2.0591508
C    -1.8626270    1.8156307   -1.7850314
C    -2.5923399    2.7500769   -1.0097157
C    -3.8765802    2.2068239   -0.8057755
H    -4.6657736    2.6795419   -0.2498256
C    -2.1786290    4.1312330   -0.5969817
C    -0.7265091    4.3347879   -0.3062017
H    -0.3610735    3.9272240    0.6269736
C     0.1142481    4.9813049   -1.1031654
H    -2.4756415    4.8070821   -1.4047165
H    -2.7719634    4.4221283    0.2718676
H    -0.8255622    1.8987951   -2.0560622
H    -2.4157188   -0.1634892   -2.6058601
H    -4.7803071    0.2757931   -1.4301384
H     1.1532881    5.1147117   -0.8333523
H    -0.2066546    5.4050464   -2.0482490
  23
Cp2TiCl2 -- PRC
Ti   -0.7725071   -0.2516532   -1.2774703
Cl    0.0194977   -0.4284217    0.9317512
Cl    1.3809263   -0.1796712   -2.2201419
C    -2.5471868   -1.7787745   -1.2101192
C    -0.7252515    2.0595626   -0.6922151
C    -1.4472611   -2.4564677   -0.6484044
C    -0.4601310   -2.5863256   -1.6366815
C    -0.9653380   -2.0254444   -2.8340216
C    -2.2548102   -1.5385713   -2.5767242
H    -1.3569936   -2.7636026    0.3801733
H     0.5258798   -3.0005903   -1.4981220
H    -0.4341513   -1.9473768   -3.7697002
H    -2.9028733   -1.0531494   -3.2889046
H    -3.4582909   -1.5160872   -0.6951753
C    -1.9907572    1.5386011   -0.3271783
C    -2.6544995    1.1495994   -1.4998889
C    -1.7900478    1.3981794   -2.5943594
C    -0.6171869    1.9948827   -2.0879073
H    -2.3634441    1.4272374    0.6793201
H    -3.6419823    0.7209614   -1.5583735
H    -1.9993462    1.1936985   -3.6331409
H     0.2391631    2.2907988   -2.6705077
H     0.0373789    2.4032588   -0.0120033
  23
Cp2TiF2
Ti   -0.7558122   -0.2527270   -1.2656788
F    -0.1939861   -0.4026350    0.4842623
F     0.9330853   -0.1904357   -2.0074030
C    -2.5320205   -1.8156397   -1.1975050
C    -0.7075656    2.0735797   -0.6858123
C    -1.4201662   -2.4789450   -0.6448535
C    -0.4392015   -2.5987972   -1.6408725
C    -0.9559879   -2.0376910   -2.8319850
C    -2.2492193   -1.5639260   -2.5646394
H    -1.3057572   -2.7569806    0.3912622
H     0.5576310   -2.9904969   -1.5067988
H    -0.4261036   -1.9384249   -3.7675144
H    -2.9055100   -1.0772039   -3.2688124
H    -3.4399537   -1.5550380   -0.6750322
C    -1.9777572    1.5659846   -0.3250270
C    -2.6401823    1.1779535   -1.4997230
C    -1.7717103    1.4250895   -2.5929454
C    -0.5938571    2.0039544   -2.0822284
H    -2.3507025    1.4474347    0.6814337
H    -3.6287263    0.7509530   -1.5605999
H    -1.9795245    1.2169261   -3.6315961
H     0.2813219    2.2595490   -2.6589388
H     0.0616856    2.3967935   -0.0012022
  23
Cp2TiBr2
Ti   -0.7582702   -0.2542672   -1.2379904
Br   -0.0091686   -0.4300112    1.1817364
Br    1.6214088   -0.1988443   -2.1070184
C    -2.5057513   -1.8018983   -1.1957004
C    -0.6714861    2.0639243   -0.7104150
C    -1.3914682   -2.4822394   -0.6601173
C    -0.4126391   -2.5745221   -1.6588947
C    -0.9336968   -1.9848695   -2.8372194
C    -2.2300448   -1.5286287   -2.5579065
H    -1.2935727   -2.8273938    0.3552277
H     0.5755193   -2.9895910   -1.5432259
H    -0.4129538   -1.8788634   -3.7763124
H    -2.8930803   -1.0387199   -3.2527978
H    -3.4162530   -1.5636750   -0.6677034
C    -1.9407737    1.5762244   -0.3164168
C    -2.6222612    1.1562069   -1.4677866
C    -1.7700690    1.3676240   -2.5814710
C    -0.5829478    1.9603128   -2.1073057
H    -2.3053245    1.5048266    0.6961878
H    -3.6151917    0.7370147   -1.5002090
H    -1.9991890    1.1459763   -3.6121894
H     0.2644016    2.2395049   -2.7107249
H     0.1025499    2.4201598   -0.0497138
  37
Cp2Ti(OMs)2 -- PRC
Ti   -1.0536348   -0.2314696   -1.4163968
O    -0.3151910   -0.3462334    0.4081822
O     0.7760052   -0.1668761   -2.1412745
C    -2.7701261   -1.7933373   -1.1712040
C    -0.9862503    2.0951893   -0.9335572
C    -1.6041556   -2.4468821   -0.7185539
C    -0.7169605   -2.5612892   -1.7958184
C    -1.3463805   -2.0086409   -2.9397206
C    -2.6198408   -1.5596460   -2.5601664
H    -1.4071290   -2.7342344    0.3016484
H     0.2896231   -2.9470538   -1.7605691
H    -0.9114805   -1.9301974   -3.9247439
H    -3.3479419   -1.1005410   -3.2092766
H    -3.6293807   -1.5415763   -0.5682111
C    -2.2491157    1.6021110   -0.5216791
C    -2.9357524    1.1585947   -1.6609197
C    -2.0894713    1.3487601   -2.7822298
C    -0.9032441    1.9602008   -2.3264723
H    -2.6088583    1.5513024    0.4948171
H    -3.9269242    0.7342254   -1.6766285
H    -2.3190968    1.0948976   -3.8059106
H    -0.0514264    2.1996544   -2.9426257
H    -0.2109293    2.4564887   -0.2761945
S     1.6418823   -0.3994836   -3.3600750
C     3.1809386    0.2737640   -2.8458480
O     1.8197498   -1.8104755   -3.6022426
O     1.1464225    0.3740476   -4.4736252
H     3.8769561    0.1522916   -3.6752683
H     3.0422085    1.3278785   -2.6118422
H     3.5256221   -0.2772126   -1.9724360
S    -0.6381623   -0.0836762    1.8630144
C     0.5876340   -1.0385530    2.6827479
O    -0.4279968    1.3062430    2.1879092
O    -1.9393179   -0.6206266    2.1853225
H     0.4430653   -0.9029630    3.7540005
H     0.4590345   -2.0843665    2.4083345
H     1.5686923   -0.6766040    2.3793996
  35
Cp2Ti(TFA)2
Ti   -1.0234920   -0.2004314   -1.4065056
O    -0.3340304   -0.2806903    0.4359486
O     0.7992196   -0.1447417   -2.1238002
C    -2.7085806   -1.8058817   -1.1722767
C    -0.8907521    2.1301280   -1.0060991
C    -1.5241408   -2.4317704   -0.7300209
C    -0.6368395   -2.5097913   -1.8124231
C    -1.2814644   -1.9591602   -2.9468499
C    -2.5661526   -1.5463369   -2.5560438
H    -1.3205358   -2.7469462    0.2810863
H     0.3770089   -2.8777875   -1.7740963
H    -0.8492299   -1.8424849   -3.9295914
H    -3.3090692   -1.0970873   -3.1952716
H    -3.5718248   -1.5840973   -0.5636063
C    -2.1208279    1.6734499   -0.4796259
C    -2.9003158    1.1955977   -1.5448340
C    -2.1507112    1.3532778   -2.7393042
C    -0.9239155    1.9542825   -2.4007464
H    -2.3963712    1.6447807    0.5636173
H    -3.8915958    0.7775456   -1.4673546
H    -2.4683424    1.0811162   -3.7339423
H    -0.1274010    2.1813313   -3.0918249
H    -0.0554941    2.5029016   -0.4328942
C     1.4645852   -0.1107886   -3.2101067
C     2.9831481   -0.2661358   -2.9382024
O     1.0586281    0.0099489   -4.3439750
F     3.6979399   -0.1423924   -4.0498180
F     3.4165523    0.6484299   -2.0656187
F     3.2358016   -1.4742184   -2.4192862
C    -0.7736745   -0.4410087    1.6215573
C     0.3886304   -0.5277432    2.6426846
O    -1.9201720   -0.5436505    1.9969586
F    -0.0575635   -0.6701338    3.8848449
F     1.1712225   -1.5770966    2.3641576
F     1.1507014    0.5693889    2.6013504
  51
Cp2TiCl2*DIPEA
C    -2.7568501   -2.2063035   -1.2702160
H    -3.0154861   -2.9999637   -0.5649958
H    -1.7961322   -2.4493472   -1.7310637
H    -3.5132815   -2.1972724   -2.0592871
C    -2.6717017   -0.8705965   -0.5518368
N    -3.9254014   -0.4837481    0.0658426
C    -3.8189336    0.1716876    1.3662547
H    -4.7966199    0.6229287    1.5586466
C    -3.5774144   -0.8671340    2.4546238
H    -4.3664027   -1.6216448    2.4452958
H    -2.6187492   -1.3713630    2.3015849
H    -3.5502646   -0.3990485    3.4424183
C    -2.7723477    1.2832746    1.4708033
H    -1.7642426    0.8758116    1.3714650
H    -2.9089180    2.0520527    0.7097346
H    -2.8383865    1.7629414    2.4510014
C    -4.8960406    0.0709663   -0.8712306
C    -4.7014255    1.5471129   -1.2200850
H    -3.6787809    1.7500465   -1.5472107
H    -4.9232856    2.1888695   -0.3632594
H    -5.3752521    1.8343414   -2.0315699
C    -6.3241596   -0.1867221   -0.4127803
H    -6.4761473   -1.2496048   -0.2149317
H    -6.5623620    0.3686286    0.4986246
H    -7.0331684    0.1307954   -1.1815191
H    -4.7559973   -0.4978334   -1.7960046
H    -1.9033076   -0.9504708    0.2187747
H    -2.3035572   -0.1066321   -1.2573267
Ti    2.0498600    0.1001108   -0.0744017
Cl    0.6484391   -0.7809316    1.5989764
Cl    0.9276501   -0.9736052   -1.8377288
C     3.2945898   -1.8671363    0.4435372
C     3.7004777   -0.8432172    1.3332232
C     4.3139335    0.1689564    0.5803649
C     4.2665232   -0.2124419   -0.7832981
C     3.6687188   -1.4867380   -0.8529868
H     3.4763001   -2.0416307   -1.7559913
H     4.6463229    0.3538355   -1.6194990
H     4.7368792    1.0815467    0.9681250
H     3.5323388   -0.8266044    2.3987258
H     2.7547822   -2.7614494    0.7114091
C     0.9340320    2.0457973    0.7633600
C     0.4464118    1.8037147   -0.5303008
C     1.5202613    1.9658864   -1.4369833
C     2.6692732    2.2857767   -0.6989100
C     2.3130085    2.3107759    0.6735099
H     2.9706520    2.5235375    1.5017380
H     3.6517425    2.4733321   -1.1017479
H     1.4743883    1.8240041   -2.5051393
H    -0.5591781    1.5033238   -0.7783240
H     0.3668209    1.9789188    1.6766935
  77
Cp2TiCl2*L3a
H     0.3901238    2.4561914   -2.3959711
N     0.2538074    1.6233274   -1.8347299
S    -0.1442100    2.0317444   -0.2950780
O     0.3790696    3.3463016   -0.0867922
O     0.2454648    0.9487789    0.5594367
C    -1.9047563    2.0894465   -0.2626863
C    -2.5461092    3.3144001   -0.2842695
C    -3.9311676    3.3387598   -0.3262958
C    -4.6601687    2.1619403   -0.3860111
C    -3.9951704    0.9451420   -0.3770616
C    -2.6155046    0.8985102   -0.2943864
H    -2.0981104   -0.0505928   -0.2704293
C    -4.7778617   -0.3362859   -0.4453568
F    -5.1340023   -0.7690394    0.7737942
F    -4.0683429   -1.3181653   -1.0138568
F    -5.9000513   -0.1909872   -1.1549914
H    -5.7409878    2.1915973   -0.4404476
C    -4.6475553    4.6589189   -0.3644050
F    -3.9591110    5.6161977    0.2642131
F    -4.8369607    5.0755785   -1.6269434
F    -5.8532586    4.5865317    0.2078598
H    -1.9696329    4.2302112   -0.2597194
C    -0.4079977    0.5575150   -2.5077198
C    -1.4766323    0.8443764   -3.3472911
C    -2.1380193   -0.1622405   -4.0264383
C    -1.7163884   -1.4729305   -3.8659139
C    -0.6374064   -1.7721024   -3.0524484
C     0.0284546   -0.7650769   -2.3565860
N     1.1288352   -1.0354641   -1.5345820
S     1.3093851   -2.3856202   -0.6349332
O     1.3603160   -3.5242542   -1.5010957
O     2.4031694   -2.0977663    0.2424751
C    -0.1659709   -2.5418274    0.3243958
C    -0.3056459   -1.7784907    1.4747820
C    -1.4823282   -1.8692553    2.1943779
C    -2.4988590   -2.7239906    1.7889378
C    -2.3308980   -3.4918305    0.6516683
C    -1.1633095   -3.4059576   -0.0932614
H    -1.0245480   -4.0107194   -0.9791619
C    -3.4071981   -4.4500142    0.2252455
F    -3.5022936   -4.5210234   -1.1067953
F    -3.1595327   -5.6932839    0.6666167
F    -4.6065467   -4.0992407    0.6969574
H    -3.4171059   -2.7880551    2.3586521
C    -1.7133946   -0.9924828    3.3920569
F    -2.2965486   -1.6609805    4.3942239
F    -0.5828509   -0.4647423    3.8615764
F    -2.5298068    0.0291707    3.0822226
H     0.4882800   -1.1193904    1.7924155
H     1.6168604   -0.2315186   -1.1434568
H    -0.2846967   -2.7911984   -2.9804128
H    -2.2183522   -2.2764413   -4.3913089
H    -2.9739408    0.0758779   -4.6718724
H    -1.7903614    1.8771000   -3.4501279
Cl    6.6471167    2.5245492   -0.1634215
Ti    5.3575852    0.6109592    0.3123798
Cl    3.6136881    1.2801038   -1.1410777
C     6.2677025   -0.3622225   -1.6557154
C     7.3034288   -0.3248262   -0.7047388
C     6.9313259   -1.1351687    0.3824732
C     5.6681629   -1.7088625    0.0845638
C     5.2670023   -1.2336270   -1.1730340
H     4.3311177   -1.4551861   -1.6583775
H     5.1142850   -2.3941699    0.7045512
H     7.5206807   -1.3124734    1.2676520
H     8.2013257    0.2675204   -0.7694515
H     6.2259709    0.2070400   -2.5710310
C     4.4122421    2.0136362    1.9757926
C     3.5277922    0.9332250    1.8060546
C     4.2004717   -0.2468367    2.1710829
C     5.4992456    0.1127159    2.6114743
C     5.6262101    1.5053279    2.4903071
H     6.5129135    2.0802668    2.7051007
H     6.2524428   -0.5635488    2.9817136
H     3.7854426   -1.2404648    2.1382118
H     2.5277359    0.9911759    1.4083851
H     4.2152371    3.0424388    1.7184477
  50
[Cp2TiCl(DIPEA)]+
Ti   -1.7358914    0.1736017   -1.2428940
Cl   -0.2355481    0.4960978    0.4459237
N     2.4302602   -0.3170527   -2.1750797
C    -3.2212225   -1.5951187   -1.1493738
C    -2.5744886    2.1868873   -0.3908549
C    -2.1627826   -1.8984633   -0.2684192
C    -0.9840538   -2.0433336   -1.0318575
C    -1.3191061   -1.8453180   -2.3860903
C    -2.6949218   -1.5560959   -2.4650016
H    -2.2311743   -1.9594503    0.8076170
H     0.0025034   -2.2356009   -0.6416491
H    -0.6352955   -1.8786267   -3.2207994
H    -3.2479790   -1.3585860   -3.3697602
H    -4.2518785   -1.4350306   -0.8736224
C    -3.6604515    1.3599335   -0.7570138
C    -3.6308801    1.2009951   -2.1644638
C    -2.5017310    1.8758661   -2.6520800
C    -1.8427399    2.4850516   -1.5525228
H    -4.4013982    0.9519711   -0.0860602
H    -4.3393937    0.6394787   -2.7519626
H    -2.1850778    1.9143430   -3.6838879
H    -0.9298192    3.0596595   -1.5941140
H    -2.3182572    2.4840489    0.6133671
C     1.7199615   -0.1148657   -3.4135553
C     3.1248894    0.8061108   -1.5924545
C     2.8241620   -1.6777431   -1.8567763
C     2.5060550    0.5205093   -4.5613469
H     1.4053253   -1.1094639   -3.7446571
C     0.4484206    0.7112225   -3.1867469
H     1.8852656    0.5860273   -5.4584402
H     2.8261801    1.5324534   -4.3026113
H     3.3915134   -0.0710929   -4.7975747
H    -0.2674602    0.5941999   -3.9995279
H     0.0594973    0.3208309   -2.2216592
H     0.6525572    1.7714730   -3.0371827
C     4.6043384    0.9846727   -1.9304342
H     2.5863994    1.7092885   -1.8939618
H     3.0209093    0.7621281   -0.5029126
H     4.9623733    1.9343550   -1.5223527
H     5.2140733    0.1907460   -1.4958836
H     4.7770709    0.9899348   -3.0078704
C     3.9594710   -2.2523515   -2.7081907
C     3.1206513   -1.8336495   -0.3741596
H     1.9412087   -2.2966225   -2.0680912
H     4.1067633   -3.3099824   -2.4718570
H     3.7268942   -2.1792567   -3.7729126
H     4.9008368   -1.7304956   -2.5289112
H     3.2410554   -2.8915092   -0.1330855
H     4.0442987   -1.3242242   -0.0889200
H     2.3068139   -1.4285787    0.2316909
  44
[Cp2TiCl(TEA)]+
Ti   -0.9023537   -0.2004894   -1.2256054
Cl   -0.2827758   -0.2435415    1.0084204
N     1.3708307   -0.1193862   -1.9730131
C    -2.7200709   -1.6907187   -1.3403316
C    -1.0601304    2.1215254   -0.6785742
C    -1.7755328   -2.3114560   -0.5049841
C    -0.6241223   -2.5725652   -1.2639398
C    -0.8675567   -2.1394341   -2.5871535
C    -2.1588845   -1.5951232   -2.6402962
H    -1.8998433   -2.5119729    0.5466088
H     0.2737783   -3.0370793   -0.8936165
H    -0.1868665   -2.2134921   -3.4213007
H    -2.6411621   -1.1846582   -3.5133759
H    -3.7111706   -1.3858945   -1.0460911
C    -2.3206247    1.5248860   -0.4427028
C    -2.8363413    1.0971336   -1.6774306
C    -1.8793801    1.3825285   -2.6758501
C    -0.8054224    2.0518875   -2.0543458
H    -2.7934703    1.4009072    0.5195038
H    -3.7948765    0.6335464   -1.8395885
H    -1.9769239    1.1779692   -3.7309677
H     0.0500223    2.4599101   -2.5630641
H    -0.4063980    2.5350224    0.0725342
C     1.2468798    0.2226670   -3.4388337
C     2.0931786    0.9659242   -1.2444742
C     2.1594754   -1.3792684   -1.8151804
C     2.2256424   -0.3911309   -4.4236855
H     0.2410651   -0.0422052   -3.7695635
H     1.3183147    1.3055082   -3.5156837
H     1.9787083    0.0144344   -5.4073456
H     3.2641231   -0.1367992   -4.2127971
H     2.1393036   -1.4763628   -4.4862929
C     3.5231963    1.2304342   -1.6779681
H     1.5240675    1.8825282   -1.3627414
H     2.0591600    0.7161666   -0.1855890
H     3.9092228    2.0497366   -1.0679844
H     4.1827456    0.3746681   -1.5307598
H     3.5862339    1.5439078   -2.7211802
H     3.0918064   -1.2587560   -2.3673306
C     2.5080406   -1.7806873   -0.3989193
H     1.6245184   -2.1812640   -2.3155802
H     2.9623219   -2.7732677   -0.4380780
H     3.2390099   -1.1082241    0.0515346
H     1.6433704   -1.8247367    0.2600453
  22
Cp2TiCl -- PRC
Ti   -1.0283770   -0.2650008   -1.0831620
Cl    0.6302278   -0.4416573    0.5821295
C    -2.6095413   -1.9960926   -1.1833347
C    -0.7483956    2.0267194   -0.6661272
C    -1.4296004   -2.5664164   -0.6619063
C    -0.4281370   -2.4889834   -1.6504963
C    -0.9806210   -1.8705185   -2.7915097
C    -2.3343843   -1.5787986   -2.5058912
H    -1.2973075   -2.9425506    0.3414935
H     0.6000549   -2.7965106   -1.5318911
H    -0.4642280   -1.6608171   -3.7168326
H    -3.0334379   -1.1035590   -3.1760034
H    -3.5532721   -1.8980603   -0.6670267
C    -2.0976228    1.7138413   -0.3852213
C    -2.7077013    1.3206222   -1.5928946
C    -1.7371541    1.3880766   -2.6179383
C    -0.5240071    1.8210490   -2.0464652
H    -2.5720058    1.7492940    0.5849391
H    -3.7311942    0.9966652   -1.7095504
H    -1.8901700    1.1270342   -3.6543543
H     0.4121518    1.9576721   -2.5683355
H    -0.0080806    2.3331636    0.0551694
  47
Cp2TiCl(DIPEA)
Ti   -1.8129570   -0.3248983   -0.6059885
Cl   -0.6158057   -0.3574238    1.4266820
N     2.3089302    0.0052566   -2.3466821
C    -3.4555497   -1.8824792   -1.2866477
C    -1.9908572    1.9765859   -0.1105003
C    -2.7978185   -2.4341644   -0.1704238
C    -1.4477737   -2.6469468   -0.5214571
C    -1.2655413   -2.2264798   -1.8585680
C    -2.5110859   -1.7629802   -2.3321251
H    -3.2381998   -2.6187251    0.7986905
H    -0.6781127   -3.0232787    0.1335844
H    -0.3423272   -2.2569746   -2.4180195
H    -2.7033715   -1.3654862   -3.3168226
H    -4.4929593   -1.5847967   -1.3303600
C    -3.2230616    1.5422034   -0.6479137
C    -2.9904195    1.1585446   -1.9871908
C    -1.6161870    1.3328179   -2.2668376
C    -1.0016047    1.8426650   -1.1057670
H    -4.1719854    1.5152479   -0.1325417
H    -3.7326355    0.7793261   -2.6722264
H    -1.1231274    1.1040817   -3.1993495
H     0.0532925    2.0388977   -0.9818107
H    -1.8239456    2.3009673    0.9045975
C     1.7067338    0.3054743   -3.6204069
C     3.0193713    1.0685067   -1.6807046
C     2.7282861   -1.3661368   -2.1222839
C     2.5276441    0.0476149   -4.8834228
H     0.7763430   -0.2729033   -3.7077134
H     1.4071254    1.3589189   -3.5977489
H     1.9543406    0.3530794   -5.7637735
H     3.4689911    0.5992283   -4.8804959
H     2.7573013   -1.0146502   -4.9939566
C     4.1755191    1.7343912   -2.4263122
H     2.2995831    1.8556357   -1.4162160
H     3.3883277    0.6766915   -0.7293036
H     4.6378904    2.4919632   -1.7864990
H     4.9440097    1.0154534   -2.7150123
H     3.8250017    2.2379403   -3.3301276
C     4.1932097   -1.6692191   -2.4462813
C     2.4155076   -1.8182241   -0.7006815
H     2.1094765   -1.9683138   -2.7987645
H     2.5842634   -2.8932207   -0.5962732
H     3.0586211   -1.3145601    0.0264977
H     1.3809092   -1.5932141   -0.4405044
H     4.3927230   -2.7383413   -2.3324951
H     4.4541916   -1.3788390   -3.4645695
H     4.8556070   -1.1353713   -1.7589276
  44
Cp2TiCl(TEA)
Ti   -1.0111871   -0.1931586   -1.1998019
Cl   -0.0894118   -0.1305619    1.0791031
N     1.4878590   -0.1448456   -2.0147594
C    -2.8386719   -1.7540816   -1.2033527
C    -1.2431531    2.1444649   -0.6493482
C    -1.8466251   -2.2851010   -0.3671050
C    -0.7055513   -2.5440720   -1.1532416
C    -1.0059092   -2.1924514   -2.4907523
C    -2.3194904   -1.6993242   -2.5204890
H    -1.9214797   -2.4175546    0.7004767
H     0.2236444   -2.9497904   -0.7898674
H    -0.3527637   -2.2917115   -3.3440898
H    -2.8350942   -1.3260361   -3.3922274
H    -3.8193996   -1.4280972   -0.8916848
C    -2.5043792    1.5139646   -0.5470317
C    -2.8856254    1.1127538   -1.8435251
C    -1.8488290    1.4525625   -2.7387639
C    -0.8499476    2.1123356   -1.9948572
H    -3.0696603    1.3644253    0.3607707
H    -3.8060905    0.6167977   -2.1062288
H    -1.8344427    1.2653683   -3.8022550
H     0.0569024    2.5327596   -2.3953986
H    -0.6660588    2.5413296    0.1700546
C     1.3036586    0.1932649   -3.4514438
C     2.2047911    0.9158420   -1.2783343
C     2.2086073   -1.4295532   -1.8886975
C     2.3693465   -0.2220740   -4.4574251
H     0.3569899   -0.2449535   -3.7755289
H     1.1764120    1.2731293   -3.5100454
H     2.0884387    0.1983213   -5.4262774
H     3.3643504    0.1490420   -4.2120719
H     2.4271471   -1.3049427   -4.5774292
C     3.6388961    1.2113836   -1.6902520
H     1.6193254    1.8291486   -1.3666914
H     2.1685806    0.6427624   -0.2246144
H     4.0519301    1.9493166   -0.9981893
H     4.2799090    0.3285388   -1.6482548
H     3.7015895    1.6337825   -2.6942578
H     3.1346491   -1.3877513   -2.4706490
C     2.5644514   -1.8395075   -0.4747049
H     1.5970664   -2.1979903   -2.3613470
H     2.9004034   -2.8792325   -0.4861524
H     3.3814183   -1.2378150   -0.0719398
H     1.7185130   -1.7479102    0.2051086
  76
Cp2TiCl*L3a
Cl   -0.9325783    2.3530121   -1.2833137
Ti   -2.1289885    3.5301808    0.5478571
O    -2.4601546    1.4171286    1.2560785
S    -2.0805462    0.0302896    1.3682848
O    -2.1672400   -0.5923084    2.6494800
N    -0.5658703   -0.0343958    0.8031258
C     0.1437257   -1.2237578    0.5754919
C    -0.1736435   -2.4341950    1.1838298
C     0.5298689   -3.5824977    0.8569208
C     1.5564825   -3.5480275   -0.0733726
C     1.9022698  - 2.3380365   -0.6508826
C     1.2148665   -1.1783256   -0.3249375
N     1.5777744    0.0749400   -0.8890337
S     2.6992137    1.0027217   -0.1371298
O     2.3252136    1.0845415    1.2417802
O     2.8528493    2.1768945   -0.9389939
C     4.1993511    0.0763497   -0.2173853
C     4.4575275   -0.8820811    0.7521829
C     5.5848389   -1.6742275    0.6202248
C     6.4489911   -1.5071672   -0.4528892
C     6.1808808   -0.5311633   -1.3974052
C     5.0494950    0.2635898   -1.2923324
H     4.8327344    1.0256669   -2.0307946
C     7.0934461   -0.3232283   -2.5731621
F     7.4200204    0.9681593   -2.7161078
F     6.5074530   -0.7012001   -3.7202203
F     8.2285457   -1.0155976   -2.4643404
H     7.3306730   -2.1277795   -0.5444900
C     5.8459452   -2.7694118    1.6154806
F     5.3221943   -2.4952357    2.8132233
F     5.3062421   -3.9312684    1.2087857
F     7.1530877   -2.9889952    1.7869894
H     3.7898983   -0.9981900    1.5958054
H     1.6484734    0.1218703   -1.8984559
H     2.7132992   -2.2802664   -1.3674892
H     2.0953179   -4.4497906   -0.3351511
H     0.2617288   -4.5156304    1.3377200
H    -0.9639323   -2.4846287    1.9191564
H    -0.3824339    0.7284051    0.1324563
C    -3.0708850   -0.8885443    0.2393701
C    -3.6581307   -2.0741926    0.6350708
C    -4.3923697   -2.7955526   -0.2987731
C    -4.5364872   -2.3334124   -1.5929951
C    -3.9323435   -1.1377317   -1.9643611
C    -3.1917606   -0.4073452   -1.0577400
H    -2.6935118    0.5132046   -1.3475679
C    -4.1121264   -0.6335686   -3.3679649
F    -3.2328447    0.3237517   -3.6699614
F    -5.3378234   -0.1162376   -3.5471337
F    -3.9698832   -1.6148903   -4.2665978
H    -5.1086732   -2.9024177   -2.3146864
C    -4.9882592   -4.1126408    0.1122188
F    -4.0369339   -5.0482602    0.2609985
F    -5.6256399   -4.0194011    1.2853359
F    -5.8615001   -4.5762415   -0.7843989
H    -3.5492582   -2.4264766    1.6529304
C    -3.8731843    3.3583585   -1.0724676
C    -3.3623582    4.6789009   -1.0855725
C    -3.6673731    5.2627681    0.1590634
C    -4.3406655    4.3003410    0.9497689
C    -4.4821569    3.1341513    0.1739568
H    -4.9250286    2.2069142    0.5049704
H    -4.6858538    4.4360908    1.9640193
H    -3.4157828    6.2668870    0.4629971
H    -2.8320627    5.1488624   -1.9003917
H    -3.7812150    2.6451781   -1.8757197
C     0.1166608    4.2532746    0.9766125
C    -0.2308480    3.2791109    1.9329391
C    -1.2868526    3.7936006    2.7239378
C    -1.5900672    5.0798266    2.2442385
C    -0.7316743    5.3595617    1.1511006
H    -0.7356573    6.2594280    0.5537989
H    -2.3577837    5.7329989    2.6294779
H    -1.7829019    3.2836345    3.5365605
H     0.2294047    2.3081720    2.0310858
H     0.8606190    4.1361700    0.2041472
  23
Cp2TiCl2 -- KK
Ti   -0.7734348   -0.2453444   -1.2834099
Cl    0.0372426   -0.4001578    0.9228465
Cl    1.3734897   -0.1634576   -2.2434177
C    -2.5299706   -1.7919970   -1.1823514
C    -0.7171910    2.0741604   -0.7372251
C    -1.4153761   -2.4555049   -0.6318034
C    -0.4402977   -2.5797948   -1.6326093
C    -0.9672672   -2.0301968   -2.8259256
C    -2.2588039   -1.5560066   -2.5537446
H    -1.3079872   -2.7564277    0.3969392
H     0.5523745   -2.9815408   -1.5052759
H    -0.4498536   -1.9512780   -3.7692320
H    -2.9222611   -1.0818428   -3.2592106
H    -3.4370146   -1.5367335   -0.6566245
C    -1.9688766    1.5565088   -0.3247278
C    -2.6669474    1.1437719   -1.4693506
C    -1.8388966    1.3803929   -2.5946928
C    -0.6528685    1.9881410   -2.1353231
H    -2.3099974    1.4603596    0.6943265
H    -3.6536591    0.7097802   -1.4898524
H    -2.0807912    1.1608503   -3.6232196
H     0.1834557    2.2775385   -2.7494626
H     0.0658624    2.4293253   -0.0865736
  37
Cp2Ti(OMs)2 -- KK
Ti   -1.0934131    0.1574630   -1.1077421
O    -1.3206320   -1.3970761    0.3366075
O     0.3653501    1.2615564   -2.0622715
C    -2.0988451   -1.4419114   -2.3107727
C    -1.6940866    2.4148408   -0.7632923
C    -1.3702552   -2.6982306   -2.3187024
C    -0.7675937   -2.8550240   -3.5303969
C    -1.0893105   -1.7190263   -4.3465647
C    -1.9113891   -0.8790036   -3.6417490
H    -1.2981470   -3.3634750   -1.4704664
H    -0.1242349   -3.6738840   -3.8253033
H    -0.7511746   -1.5635726   -5.3639579
H    -2.3768173    0.0147032   -4.0318640
H    -3.0746991   -1.4404241   -1.8343196
C    -2.2784054    1.6967927    0.2923843
C    -3.2208523    0.8026392   -0.2498287
C    -3.2451211    0.9991253   -1.6453631
C    -2.2930458    1.9843519   -1.9654588
H    -2.0031332    1.7895705    1.3300377
H    -3.8007702    0.0747501    0.2974351
H    -3.8753714    0.4774086   -2.3463637
H    -2.0338481    2.3214867   -2.9575882
H    -0.8861011    3.1240144   -0.6742270
S    -0.2909788   -0.9142782    1.3039712
O     0.7704145   -1.8329834    1.5780709
O     0.1207330    0.3813624    0.6995731
C    -1.1149349   -0.5837187    2.8147335
H    -0.3959033   -0.1197519    3.4891141
H    -1.9641535    0.0714006    2.6369461
H    -1.4472375   -1.5414683    3.2142704
S     1.4421356    0.2061689   -2.1290442
O     2.6477945    0.5568028   -1.4434682
O     0.7115915   -0.9752039   -1.6188611
C     1.8192127   -0.0361052   -3.8162008
H     2.5264493   -0.8630115   -3.8742524
H     0.8994547   -0.2704778   -4.3472234
H     2.2754125    0.8835434   -4.1809869
  23
(C5H4Cl)2TiCl2
Ti   -0.7341809   -0.2464224   -1.2645132
Cl    0.0773385   -0.4237030    0.9271174
Cl    1.4054342   -0.1403558   -2.2113319
C    -2.5136885   -1.8135592   -1.2876832
C    -0.6063536    2.0561872   -0.7500575
C    -1.4293574   -2.4222588   -0.6291477
C    -0.3739493   -2.5645464   -1.5443332
C    -0.8118125   -2.0867386   -2.8003914
C    -2.1370007   -1.6567609   -2.6452886
H    -1.4033946   -2.6777154    0.4168621
H     0.6140094   -2.9377822   -1.3263782
H    -0.2434087   -2.0512213   -3.7156636
Cl   -3.1787073   -1.2167157   -3.9268942
H    -3.4760911   -1.5766842   -0.8645796
C    -1.8412610    1.6090425   -0.2270053
C    -2.6453912    1.2400069   -1.3143693
C    -1.9017676    1.3991450   -2.5099398
C    -0.6594136    1.9536011   -2.1489474
H    -2.1258196    1.5575789    0.8116290
Cl   -4.3100764    0.8674568   -1.2196985
H    -2.2565007    1.2009122   -3.5081724
H     0.1330637    2.1993232   -2.8354780
H     0.2392601    2.3817541   -0.1656546
  5
BH4-
B     0.0000191   -0.0000000    0.0000512
H    -0.0000027   -0.0000001    1.2302971
H     1.1600576    0.0000002   -0.4101098
H    -0.5800371   -1.0047574   -0.4101172
H    -0.5800369    1.0047574   -0.4101174
  23
[Cp2TiCl2]- -- KK
Ti   -0.7944728   -0.2446482   -1.2964219
Cl    0.2327070   -0.4178224    0.9880146
Cl    1.5545863   -0.1488316   -2.1803574
C    -2.5754048   -1.8662182   -1.1991191
C    -0.7160973    2.0685604   -0.7482874
C    -1.4481029   -2.4779306   -0.6273930
C    -0.4511261   -2.5748262   -1.6160309
C    -0.9747525   -2.0454470   -2.8205662
C    -2.2855172   -1.6110216   -2.5620881
H    -1.3365040   -2.7524765    0.4092555
H     0.5529215   -2.9404861   -1.4689973
H    -0.4453626   -1.9545313   -3.7567374
H    -2.9471024   -1.1377264   -3.2714752
H    -3.4940309   -1.6229197   -0.6860716
C    -1.9709947    1.5613825   -0.3308203
C    -2.6860690    1.1926019   -1.4833267
C    -1.8755741    1.4621110   -2.6130262
C    -0.6715613    2.0209441   -2.1532301
H    -2.3009986    1.4450062    0.6902975
H    -3.6722341    0.7548698   -1.5042182
H    -2.1317999    1.2647888   -3.6434405
H     0.1725099    2.2923979   -2.7665415
H     0.0859107    2.3827695   -0.0993386
  37
[Cp2Ti(OMs)2]-
Ti   -1.1297521   -0.2506972   -1.4378444
O    -0.1227352   -0.6218783    0.4026331
O     0.9088100    0.0508908   -1.9982713
C    -2.7363127   -2.0241566   -1.4424037
C    -1.2148133    1.9560549   -0.5453652
C    -1.5062700   -2.6197998   -1.1069464
C    -0.6261102   -2.4586646   -2.1884085
C    -1.3173787   -1.7783797   -3.2204772
C    -2.6233848   -1.5239531   -2.7624867
H    -1.2552021   -3.0644792   -0.1573115
H     0.4125781   -2.7457427   -2.2188190
H    -0.9096179   -1.5094427   -4.1830494
H    -3.3990086   -1.0177649   -3.3158796
H    -3.6094783   -1.9613372   -0.8093920
C    -2.4540763    1.3236604   -0.2823717
C    -3.0859862    1.0900371   -1.5169673
C    -2.2345418    1.5610922   -2.5461677
C    -1.0947421    2.1148171   -1.9355867
H    -2.8408616    1.0744158    0.6936902
H    -4.0447150    0.6147911   -1.6553807
H    -2.4259274    1.5038491   -3.6078471
H    -0.2420521    2.5303618   -2.4477052
H    -0.4776574    2.2144890    0.1977829
S    -0.2667949   -0.5212487    1.8760458
O     0.8293885   -1.2071992    2.5334388
O    -0.4758434    0.8455656    2.3161649
C    -1.7380031   -1.4148084    2.2789631
H    -1.8980550   -1.3215286    3.3524832
H    -2.5781192   -0.9888140    1.7327637
H    -1.6016454   -2.4609049    2.0102721
S     1.8672750   -0.0553965   -3.1259195
O     3.1579185    0.4798348   -2.7362621
O     1.9139804   -1.3917150   -3.6887135
C     1.2338208    1.0021564   -4.3926132
H     1.8847610    0.9073391   -5.2609202
H     0.2207914    0.6887127   -4.6422709
H     1.2378550    2.0291974   -4.0319830
  23
[(C5H4Cl)2TiCl2]-
Ti   -0.7476424   -0.2462908   -1.2710267
Cl    0.2570186   -0.4388219    1.0044771
Cl    1.5880768   -0.1318788   -2.1405689
C    -2.5585051   -1.8775611   -1.3341160
C    -0.6008884    2.0523641   -0.7748406
C    -1.4755747   -2.4333464   -0.6337832
C    -0.3895455   -2.5608042   -1.5219436
C    -0.8015048   -2.1081370   -2.7973637
C    -2.1387393   -1.7083101   -2.6733670
H    -1.4622745   -2.6556328    0.4208733
H     0.6033374   -2.8974437   -1.2696776
H    -0.2076514   -2.0662878   -3.6960926
Cl   -3.1545014   -1.2485106   -3.9841435
H    -3.5349293   -1.6433909   -0.9422027
C    -1.8307618    1.6263773   -0.2198583
C    -2.6640593    1.2888483   -1.2950879
C    -1.9631356    1.4677442   -2.5090272
C    -0.6942217    1.9698821   -2.1775724
H    -2.0860104    1.5650011    0.8258252
Cl   -4.3335827    0.8954809   -1.1634257
H    -2.3502808    1.2764599   -3.4967440
H     0.0943750    2.1855480   -2.8797855
H     0.2719322    2.3392542   -0.2104675
  5
rBH4
B    -0.2190097    0.0000004   -0.1549500
H     0.4554418    0.0000158    0.9396741
H     1.0391175   -0.0000191    0.1076289
H    -0.6377983   -1.0724842   -0.4461444
H    -0.6377513    1.0724870   -0.4462046
  17
rCpCr(CO)3
C     0.0251364    0.0425081   -0.2318810
C    -0.0801247    0.3729589    1.1351512
C     1.2002587    0.2428193    1.7263421
C     2.1055911   -0.1693159    0.7091651
C     1.3777104   -0.2912756   -0.4988691
H     1.7745190   -0.5954891   -1.4560175
H     3.1630802   -0.3449885    0.8359340
H     1.4461448    0.4328462    2.7597390
H    -0.9876289    0.6544262    1.6483581
H    -0.7837146    0.0339890   -0.9470080
Cr    0.6144452   -1.7263723    0.9711122
C     1.7297839   -2.8044373    1.9921078
C    -0.1730019   -2.9598308   -0.1836428
C    -0.6695637   -2.2644439    2.1751003
O     2.4121334   -3.4465996    2.6505345
O    -0.6790439   -3.6927276   -0.9019243
O    -1.4597084   -2.6135031    2.9320574
  22
Cp2TiCl -- KK
Ti   -0.8288194   -0.2297417   -1.4731630
Cl    1.4607408   -0.2304913   -0.9091335
C    -2.4608163   -1.8808513   -1.0286539
C    -0.7318237    2.0273264   -0.7836762
C    -1.2130695   -2.4222833   -0.6625596
C    -0.4223261   -2.5207276   -1.8270162
C    -1.1780546   -2.0366082   -2.9187861
C    -2.4419379   -1.6513865   -2.4235821
H    -0.9012519   -2.6778703    0.3400299
H     0.5990888   -2.8639825   -1.8684795
H    -0.8504238   -1.9748575   -3.9462841
H    -3.2468086   -1.2333940   -3.0082912
H    -3.2800946   -1.6615553   -0.3597485
C    -2.0060944    1.5165983   -0.4517595
C    -2.6683362    1.2074060   -1.6607209
C    -1.7970295    1.5059521   -2.7341652
C    -0.6045207    2.0204506   -2.1879220
H    -2.4062393    1.3925641    0.5439449
H    -3.6621355    0.7969838   -1.7477914
H    -2.0050367    1.3580707   -3.7837793
H     0.2759443    2.3075338   -2.7439800
H     0.0334128    2.3218411   -0.0821397
  29
Cp2Ti(OMs)
Ti   -0.8439746   -0.0804340   -1.7049096
O     0.9976139    0.1382478   -0.5138736
C    -2.2722934   -1.8622225   -1.0526198
C    -1.0663875    2.1828901   -0.9442944
C    -0.9649123   -2.2031383   -0.6653503
C    -0.1862512   -2.3301777   -1.8369663
C    -1.0183211   -2.0765231   -2.9508925
C    -2.3058181   -1.7865997   -2.4667260
H    -0.6072373   -2.3037229    0.3488109
H     0.8707484   -2.5472699   -1.8734206
H    -0.7101266   -2.0676595   -3.9860629
H    -3.1640148   -1.5258900   -3.0677611
H    -3.0999117   -1.6665641   -0.3872556
C    -2.1817032    1.4363204   -0.5043423
C    -2.9014115    1.0327600   -1.6509017
C    -2.2121463    1.4947638   -2.7952845
C    -1.0859440    2.2193592   -2.3494986
H    -2.4430808    1.2245656    0.5220397
H    -3.8130375    0.4563819   -1.6527058
H    -2.5000863    1.3326840   -3.8236867
H    -0.3397812    2.6724951   -2.9848003
H    -0.3046924    2.6057405   -0.3066705
S     1.9034238    0.2709379   -1.6839178
O     2.9733398   -0.6867951   -1.7274410
O     0.9906320    0.2312870   -2.8559761
C     2.6137425    1.8750774   -1.6258986
H     3.2283941    1.9988143   -2.5167677
H     1.8166761    2.6155468   -1.6002833
H     3.2277944    1.9360564   -0.7282403
  22
(C5H4Cl)2TiCl
Ti   -0.7742751   -0.2337654   -1.4867602
Cl    1.5305470   -0.2222059   -1.0475905
C    -2.5051594   -1.8426029   -1.2443655
C    -0.5680537    2.0108855   -0.8491202
C    -1.3359402   -2.3370921   -0.6303190
C    -0.3635008   -2.5297510   -1.6342006
C    -0.9149538   -2.1455649   -2.8768671
C    -2.2416755   -1.7481931   -2.6275668
H    -1.2097734   -2.5171960    0.4272092
H     0.6460255   -2.8741599   -1.4813443
H    -0.4317738   -2.1684110   -3.8419095
Cl   -3.3771361   -1.3250220   -3.8403983
H    -3.4345064   -1.5924721   -0.7584429
C    -1.7800251    1.5451044   -0.2947376
C    -2.6420155    1.2777904   -1.3785890
C    -1.9609998    1.5160939   -2.5911568
C    -0.6775024    1.9872818   -2.2544031
H    -2.0311601    1.4571241    0.7512103
Cl   -4.3080700    0.9039926   -1.2294900
H    -2.3654535    1.3805858   -3.5821264
H     0.1002798    2.2412095   -2.9594174
H     0.3094892    2.2873473   -0.2872703
 5
BH3Cl-
B    -0.0210666    0.0371149   -0.0146129
H    -0.0448759    0.0780967    1.2018693
H     1.1177238    0.0788586   -0.4431479
H    -0.6276670   -0.9274938   -0.4437405
Cl   -0.9363422    1.6206286   -0.6625640
  12
BH3(OMs)-
B    -0.0516665   -0.0039607   -0.1156730
H     0.3850770    0.1341815    1.0137904
H     0.8423226   -0.2752239   -0.9052952
H    -0.9360863   -0.8411773   -0.1498612
O    -0.7208043    1.3205882   -0.5875259
S    -0.2452463    2.7003842   -0.1718503
O    -0.9759721    3.6598590   -0.9651245
O    -0.3070700    2.8801128    1.2590421
C     1.4486708    2.7638146   -0.6448812
H     1.8320236    3.7391931   -0.3471990
H     1.9834345    1.9680230   -0.1287494
H     1.5142241    2.6356864   -1.7241017
  18
HCpCr(CO)3
C     0.1868041    0.0834633   -0.3689715
C    -0.1566760    0.3564626    0.9769181
C     1.0267435    0.2701638    1.7581192
C     2.0967991   -0.0595695    0.8884998
C     1.5778094   -0.1727575   -0.4233596
H     2.1421687   -0.4194394   -1.3095684
H     3.1287412   -0.1953836    1.1748221
H     1.1008208    0.4321939    2.8225185
H    -1.1436129    0.5946483    1.3431202
H    -0.4927302    0.0699246   -1.2074762
Cr    0.6226307   -1.6735605    0.8725326
C     1.8331611   -2.7812069    1.6579292
C    -0.4602251   -2.6911804   -0.1743743
C    -0.4946715   -2.2209491    2.2102895
H     1.3218984   -2.6952007   -0.0999993
O     2.6250738   -3.4699283    2.1250480
O    -1.1204791   -3.3386518   -0.8569730
O    -1.2026129   -2.5703766    3.0431362
  23
Cp2TiHCl
Ti   -0.8567773   -0.2511392   -1.2361475
Cl    0.4794252   -0.4517306    0.6671252
H     0.4400018   -0.0539507   -2.2675552
C    -2.5735781   -1.8097508   -1.5875869
C    -0.5956273    2.0631323   -0.8412680
C    -1.6481279   -2.4186994   -0.7206953
C    -0.4288815   -2.5640415   -1.4120410
C    -0.5974782   -2.0548894   -2.7181539
C    -1.9254812   -1.5869134   -2.8258611
H    -1.8232587   -2.6754901    0.3135322
H     0.4899918   -2.9500385   -0.9993310
H     0.1427512   -2.0546979   -3.5020487
H    -2.3703401   -1.1473348   -3.7042464
H    -3.5976937   -1.5652448   -1.3528702
C    -1.7528392    1.6529733   -0.1526096
C    -2.6892558    1.1970498   -1.0992845
C    -2.1122808    1.3470818   -2.3839496
C    -0.8162635    1.8822092   -2.2250093
H    -1.8739725    1.6284540    0.9199924
H    -3.6763000    0.8185760   -0.8846740
H    -2.5845403    1.1026153   -3.3218871
H    -0.1298360    2.1355836   -3.0169012
H     0.3212926    2.4067923   -0.3884494
  30
Cp2TiH(OMs)
Ti   -1.1345227   -0.1215682   -1.6381425
H    -0.2456335   -0.2392596   -0.2345364
O     0.4112685    0.3483916   -2.7569991
C    -2.4260559   -1.9305809   -0.9310178
C    -1.0501693    2.1922506   -1.1651226
C    -1.0721252   -2.3016025   -0.7766695
C    -0.4922533   -2.3418998   -2.0629974
C    -1.4830830   -2.0034481   -3.0068301
C    -2.6785189   -1.7459311   -2.3112524
H    -0.5789311   -2.5449866    0.1504678
H     0.5425497   -2.5555293   -2.2807372
H    -1.3257360   -1.8981587   -4.0699065
H    -3.6206937   -1.4590539   -2.7515721
H    -3.1432855   -1.8186010   -0.1334205
C    -1.7141183    1.5511986   -0.0923842
C    -2.9062027    0.9951195   -0.5993871
C    -2.9717553    1.2802098   -1.9854045
C    -1.8319066    2.0369118   -2.3220017
H    -1.3801868    1.5190471    0.9323818
H    -3.6409108    0.4472960   -0.0313575
H    -3.7666311    0.9974186   -2.6577750
H    -1.5668867    2.3713568   -3.3142354
H    -0.0813696    2.6655319   -1.1138640
S     1.6008000   -0.2063645   -3.5124369
O     2.5861008   -0.7147554   -2.5886043
O     1.1712432   -1.1162486   -4.5470776
C     2.2504703    1.2345820   -4.2814223
H     3.1222416    0.9315512   -4.8603379
H     1.4870751    1.6551937   -4.9339739
H     2.5332798    1.9454811   -3.5068184
  23
(C5H4Cl)2TiHCl
Ti   -0.7971073   -0.1862274   -1.7531144
Cl    1.4831272   -0.1448880   -2.1648495
H    -1.1411569   -0.0573324   -3.3739016
C    -2.5129379   -1.7011815   -1.2397179
C    -0.8399642    1.5252299   -0.1776189
C    -1.4609314   -1.8705029   -0.3052128
C    -0.3452138   -2.3804498   -0.9966142
C    -0.6781755   -2.4991315   -2.3574074
C    -2.0233921   -2.0964356   -2.4967884
H    -1.5167645   -1.6653318    0.7528886
H     0.6265380   -2.5779676   -0.5711703
H    -0.0301592   -2.8121519   -3.1606164
Cl   -2.9616260   -2.2235526   -3.9243646
H    -3.5132253   -1.3518926   -1.0394274
C    -2.1810873    1.1154879   -0.3204542
C    -2.5649526    1.4086061   -1.6404235
C    -1.4801731    2.0059645   -2.3230792
C    -0.4212280    2.0931879   -1.4024066
H    -2.8006035    0.6505595    0.4298843
Cl   -4.1157933    1.1425477   -2.3147350
H    -1.4948359    2.3604170   -3.3406250
H     0.5593175    2.4866307   -1.6134974
H    -0.2424249    1.4185197    0.7157196
  26
S3
C     0.2176559   -0.7080746    0.1502289
C     0.2816253   -0.6513714    1.5352715
C     1.2688503    0.1017748    2.1568844
C     2.1858876    0.7996058    1.3826370
C     2.1172781    0.7390117   -0.0022216
C     1.1345548   -0.0160055   -0.6374185
H    -0.4429757   -1.1953907    2.1310995
H     1.3201719    0.1481464    3.2386779
H     2.9569275    1.3953253    1.8585195
H     2.8365653    1.2882003   -0.6019931
C     1.0966602   -0.1257438   -2.1330038
H    -0.5576152   -1.2973676   -0.3298780
H     0.0602691   -0.2300293   -2.4649007
H     1.4885731    0.7920828   -2.5818013
C     1.9201146   -1.3147449   -2.6284325
C     1.9499638   -1.4310858   -4.1291049
H     2.9488797   -1.2187836   -2.2700046
H     1.5164850   -2.2408438   -2.2039604
O     3.0961091   -2.1295094   -4.6343840
C     0.6599655   -1.7764021   -4.8132664
C     2.9943740   -0.7245673   -4.8659675
H     0.8130620   -1.8803942   -5.8882251
H     0.2623973   -2.7170284   -4.4222501
H    -0.0885281   -0.9988290   -4.6457516
H     2.8219184   -0.4410690   -5.9009572
H     3.7142884   -0.1170647   -4.3229785
  48
Cp2TiCl-b-Titanoxyradikal
C    -0.7897965    0.1289236   -0.0321668
C    -0.1505742    1.2085241   -0.6386315
C     0.9025870    1.8582218   -0.0114128
C     1.3360822    1.4367410    1.2386874
C     0.7069743    0.3632026    1.8543562
C    -0.3459415   -0.2832103    1.2220247
H    -0.4813378    1.5395477   -1.6183862
H     1.3902389    2.6930986   -0.5024770
H     2.1620646    1.9399577    1.7281760
H     1.0410556    0.0237616    2.8285835
H    -0.8295762   -1.1260094    1.7061847
C    -1.9557648   -0.5371992   -0.6944201
C    -3.2942269    0.1472820   -0.3335775
H    -1.8257423   -0.5109189   -1.7797315
H    -2.0038577   -1.5885100   -0.3977921
C    -4.4642313   -0.4620403   -1.0188656
H    -3.4225611    0.0931042    0.7531565
H    -3.2120674    1.2086845   -0.5958535
C    -5.0607503   -1.7151103   -0.4976565
C    -4.6721053   -0.0821529   -2.4455491
O    -5.9000556   -0.4853455   -2.9594437
H    -4.5176765    1.0012134   -2.5568737
H    -3.8914383   -0.5553364   -3.0724565
H    -6.0758157   -1.8581868   -0.8736808
H    -4.4838854   -2.6027333   -0.8063924
H    -5.0843100   -1.7171900    0.5953745
Ti   -7.5270681    0.1837316   -3.4563069
Cl   -6.7626353    0.9569643   -5.5937879
C    -8.7279507   -1.7184848   -2.6723170
C    -6.8392287    2.3204469   -2.6392360
C    -7.8144752   -2.2323280   -3.6159130
C    -8.1264092   -1.6909161   -4.8651185
C    -9.2749679   -0.8664627   -4.7145220
C    -9.6624397   -0.9143627   -3.3702496
H    -6.9543976   -2.8418728   -3.3901802
H    -7.5709567   -1.8362487   -5.7775945
H    -9.7502878   -0.2930265   -5.4961587
H   -10.5063393   -0.4068207   -2.9321433
H    -8.7363733   -1.9274462   -1.6126678
C    -7.1654640    1.5237721   -1.5268493
C    -8.5358328    1.2114915   -1.6004774
C    -9.0682864    1.8596839   -2.7461823
C    -8.0214636    2.5386212   -3.3803927
H    -6.4723644    1.1522686   -0.7862241
H    -9.0857746    0.6018332   -0.9002201
H   -10.0931030    1.8280981   -3.0807953
H    -8.0945893    3.0921660   -4.3021792
H    -5.8576630    2.6827614   -2.9026863
  55
Cp2Ti(OMs)-b-Titanoxyradikal
C    -1.4906436    0.4708528   -0.2561334
C    -0.4787415    0.7801147   -1.1633103
C     0.3155723    1.9038934   -0.9894079
C     0.1100452    2.7416192    0.0995902
C    -0.8936262    2.4445637    1.0105082
C    -1.6863445    1.3186527    0.8307333
H    -0.3108688    0.1289633   -2.0157578
H     1.0996453    2.1262845   -1.7047854
H     0.7312694    3.6190632    0.2388470
H    -1.0601000    3.0900805    1.8658928
H    -2.4687082    1.0903054    1.5479733
C    -2.3792198   -0.7178178   -0.4770739
C    -3.4487930   -0.4203243   -1.5272988
H    -1.7823242   -1.5760986   -0.8015165
H    -2.8542931   -0.9940835    0.4672567
C    -4.4050503   -1.5218460   -1.8267194
H    -4.0140548    0.4663997   -1.1929977
H    -2.9620354   -0.1057674   -2.4588113
C    -4.8750118   -2.4424114   -0.7613587
C    -5.2464979   -1.3435609   -3.0410538
O    -6.1323545   -0.2619891   -2.8582629
H    -4.6281947   -1.1121042   -3.9183137
H    -5.8043404   -2.2606935   -3.2631343
H    -5.5198998   -1.9227156   -0.0335877
H    -5.4609427   -3.2630539   -1.1818585
H    -4.0493548   -2.8707118   -0.1870485
Ti   -7.7943821    0.4227185   -3.0527218
O    -7.3113264    1.5730065   -4.6695436
C    -8.5080134   -1.8255828   -3.0192021
C    -7.0878383    2.4368508   -1.9372612
C    -8.1570626   -1.5437721   -4.3588860
C    -9.0484495   -0.5747789   -4.8434313
C    -9.9420228   -0.2358487   -3.8096324
C    -9.6172845   -1.0276929   -2.6830807
H    -7.3187003   -1.9466140   -4.9036117
H    -9.0123574   -0.1188059   -5.8197349
H   -10.7363722    0.4922007   -3.8714190
H   -10.1252141   -1.0162857   -1.7319696
H    -7.9978798   -2.5090467   -2.3560987
C    -7.0909218    1.4276104   -0.9694579
C    -8.4137433    0.9614090   -0.8249723
C    -9.2466664    1.7529356   -1.6589436
C    -8.4283550    2.6413881   -2.3612436
H    -6.2224427    1.0032851   -0.4915328
H    -8.7392423    0.1750712   -0.1608732
H   -10.3157525    1.6543323   -1.7625601
H    -8.7502091    3.3334106   -3.1246009
H    -6.2184012    2.9427529   -2.3276345
S    -6.2557800    1.4235802   -5.7329630
O    -6.0512485    0.0414942   -6.1038258
O    -6.5607369    2.3262274   -6.8197370
C    -4.7794270    1.9929514   -4.9596278
H    -3.9663928    1.8748182   -5.6750436
H    -4.9073305    3.0422929   -4.6982387
H    -4.6027358    1.3902910   -4.0702114
  48
(C5H4Cl)2TiCl-b-Titanoxyradikal
C    -0.7873526    0.1240692   -0.0222734
C    -0.1464142    1.2124918   -0.6105466
C     0.8977841    1.8591592    0.0345417
C     1.3202294    1.4251523    1.2840938
C     0.6893926    0.3422735    1.8812952
C    -0.3548848   -0.3009310    1.2314537
H    -0.4685479    1.5533124   -1.5898043
H     1.3868718    2.7015527   -0.4419847
H     2.1390980    1.9260393    1.7876799
H     1.0150724   -0.0068981    2.8549018
H    -0.8402746   -1.1507104    1.7013574
C    -1.9452085   -0.5371986   -0.7039711
C    -3.2854463    0.1519257   -0.3594870
H    -1.7993654   -0.5066971   -1.7871438
H    -2.0015304   -1.5893359   -0.4120359
C    -4.4489554   -0.4541473   -1.0574451
H    -3.4286927    0.0995616    0.7250640
H    -3.1963110    1.2125435   -0.6232566
C    -5.0881226   -1.6802989   -0.5218873
C    -4.6247993   -0.0996252   -2.4945600
O    -5.8660997   -0.4665341   -3.0100410
H    -4.4345463    0.9749496   -2.6330039
H    -3.8619310   -0.6187519   -3.1047635
H    -6.1165533   -1.7815973   -0.8754610
H    -4.5570140   -2.5919978   -0.8413611
H    -5.0913717   -1.6780917    0.5708141
Ti   -7.4875627    0.1912503   -3.4847590
Cl   -6.7490696    0.9767485   -5.6158916
C    -8.7642739   -1.7166779   -2.7238317
C    -6.8063116    2.3530971   -2.7614599
C    -7.7856901   -2.1967969   -3.6169299
C    -8.0439147   -1.6663168   -4.8835331
C    -9.2319619   -0.8884937   -4.8106750
C    -9.6956977   -0.9791562   -3.4958634
H    -6.9220725   -2.7780775   -3.3389568
H    -7.4376030   -1.7948517   -5.7651186
H    -9.7099083   -0.3560221   -5.6181453
Cl  -11.2333688   -0.4630150   -2.9483955
H    -8.8523633   -1.9362800   -1.6713104
C    -6.9927017    1.6041904   -1.5902404
C    -8.3556652    1.2638734   -1.5229237
C    -9.0260006    1.8318271   -2.6343268
C    -8.0617080    2.5023320   -3.3948298
H    -6.2356035    1.2908860   -0.8869444
Cl   -9.0924913    0.4732879   -0.1935380
H   -10.0817091    1.7722243   -2.8373648
H    -8.2462443    3.0130969   -4.3256622
H    -5.8638826    2.7248554   -3.1325099
  49
Cp2TiCl-Alkoholatkomplex
C    -0.6406077    0.1557772   -0.4291006
C    -0.1812051    1.4584393   -0.6052938
C     0.9873037    1.8926779    0.0059697
C     1.7171372    1.0269967    0.8086596
C     1.2694165   -0.2748729    0.9935894
C     0.1016772   -0.7031976    0.3793085
H    -0.7454764    2.1392263   -1.2352183
H     1.3306727    2.9096116   -0.1490884
H     2.6319782    1.3626602    1.2835750
H     1.8351204   -0.9606820    1.6146663
H    -0.2390648   -1.7240112    0.5233661
C    -1.9198230   -0.3035181   -1.0631653
C    -3.1034078   -0.2397946   -0.0982133
H    -2.1193572    0.3068988   -1.9472786
H    -1.8067492   -1.3363410   -1.4089578
C    -4.4155832   -0.7441926   -0.6904840
H    -2.8625020   -0.8395032    0.7859956
H    -3.2322433    0.7899948    0.2587161
C    -5.4518451   -0.9927369    0.3940768
C    -4.9598224    0.2324762   -1.7243824
O    -6.0405153   -0.3123860   -2.4066627
H    -5.2389192    1.1659474   -1.2124097
H    -4.1873685    0.4915744   -2.4595226
H    -6.3954630   -1.3351605   -0.0360164
H    -5.1052694   -1.7476471    1.1040547
H    -5.6504826   -0.0724290    0.9538880
H    -4.2164410   -1.6904915   -1.2095317
Ti   -7.5153103    0.1193250   -3.3808914
Cl   -6.2350839    0.6707080   -5.3346566
C    -8.8839967   -1.7004590   -2.7033896
C    -7.1853381    2.3556915   -2.5952595
C    -7.6848968   -2.2945725   -3.1471325
C    -7.5380399   -2.0168919   -4.5082011
C    -8.6834826   -1.2888372   -4.9349113
C    -9.5247007   -1.1245872   -3.8303192
H    -6.9519841   -2.7725624   -2.5172894
H    -6.6880032   -2.2691003   -5.1219888
H    -8.8568666   -0.9090003   -5.9302904
H   -10.4756041   -0.6166066   -3.8244923
H    -9.2665867   -1.7186958   -1.6937990
C    -7.8776978    1.6403583   -1.5973580
C    -9.1340006    1.2755176   -2.1140357
C    -9.2248178    1.7807781   -3.4354768
C    -8.0259859    2.4508050   -3.7216212
H    -7.4946962    1.3694445   -0.6247961
H    -9.8949574    0.7156325   -1.5933552
H   -10.0630622    1.6711849   -4.1057201
H    -7.7727616    2.9167697   -4.6596655
H    -6.1777464    2.7356813   -2.5278306
  56
Cp2Ti(OMs)-Alkoholatkomplex
C    -1.1313495   -0.6135688   -0.7023536
C    -0.1678239   -0.0888910   -1.5611423
C     1.1773939   -0.1109117   -1.2225627
C     1.5831746   -0.6633429   -0.0147171
C     0.6337799   -1.1966742    0.8463420
C    -0.7108964   -1.1703617    0.5029853
H    -0.4786251    0.3411025   -2.5083621
H     1.9121285    0.3022371   -1.9047618
H     2.6339012   -0.6825602    0.2512495
H     0.9411562   -1.6371606    1.7884229
H    -1.4482092   -1.5908532    1.1799525
C    -2.5886650   -0.5279110   -1.0465542
C    -3.1942092    0.8077160   -0.6137976
H    -2.7100983   -0.6661795   -2.1240535
H    -3.1311453   -1.3407380   -0.5527944
C    -4.6964263    0.9316011   -0.8456796
H    -2.9951590    0.9464903    0.4542371
H    -2.6759821    1.6259190   -1.1289762
C    -5.2577191    2.1595945   -0.1475178
C    -5.0187504    0.9635641   -2.3338862
O    -6.3939005    0.9568165   -2.5536889
H    -4.6057623    1.8847845   -2.7688048
H    -4.5397567    0.1294972   -2.8572006
H    -6.3302758    2.2548650   -0.3250121
H    -5.0916126    2.1067795    0.9312370
H    -4.7721806    3.0678589   -0.5190972
H    -5.1830609    0.0418916   -0.4234322
Ti   -7.7865851    0.0066091   -3.2243290
O    -7.6871327    0.8444118   -5.0823989
C    -7.6883925   -2.2084027   -2.4176650
C    -8.9483649    1.8579985   -2.1518634
C    -6.3630821   -1.8185398   -2.6802178
C    -6.2374751   -1.5857370   -4.0618125
C    -7.4835752   -1.8736707   -4.6619202
C    -8.3805037   -2.2558006   -3.6556925
H    -5.5961614   -1.6746945   -1.9352017
H    -5.3703916   -1.1972936   -4.5728850
H    -7.7216232   -1.7523062   -5.7071208
H    -9.4177793   -2.5191704   -3.7936750
H    -8.0941982   -2.4495795   -1.4476778
C    -9.0184972    0.7239029   -1.3147294
C    -9.8001284   -0.2509509   -1.9713901
C   -10.1703714    0.2607917   -3.2310307
C    -9.6512140    1.5715632   -3.3286729
H    -8.5497782    0.6147210   -0.3477221
H   -10.0659843   -1.2192444   -1.5789013
H   -10.7457686   -0.2533250   -3.9864136
H    -9.7345673    2.2155468   -4.1897387
H    -8.3781819    2.7523651   -1.9559712
S    -6.6425845    1.6411396   -5.8143131
O    -5.3236151    1.0697764   -5.6616003
O    -7.0843249    1.8421327   -7.1760372
C    -6.6417225    3.2067928   -5.0066459
H    -5.8908501    3.8296835   -5.4911350
H    -7.6298459    3.6529609   -5.1094361
H    -6.3958157    3.0503252   -3.9576066
  49
(C5H4Cl)2TiCl-Alkoholatkomplex
C    -0.6233937    0.1492227   -0.4005269
C    -0.1686937    1.4548305   -0.5669056
C     0.9811297    1.8978130    0.0726129
C     1.6964695    1.0378027    0.8942391
C     1.2533025   -0.2669599    1.0694735
C     0.1041464   -0.7040924    0.4268865
H    -0.7223264    2.1309970   -1.2111260
H     1.3210670    2.9170211   -0.0748489
H     2.5966648    1.3802798    1.3917074
H     1.8080900   -0.9478927    1.7055452
H    -0.2333964   -1.7268642    0.5643415
C    -1.8851888   -0.3162498   -1.0642622
C    -3.0880773   -0.2587580   -0.1232861
H    -2.0672290    0.2975495   -1.9497250
H    -1.7604736   -1.3473576   -1.4111638
C    -4.3915318   -0.7574212   -0.7386488
H    -2.8652185   -0.8633732    0.7621723
H    -3.2232704    0.7691073    0.2365678
C    -5.4556124   -0.9650657    0.3281128
C    -4.8893802    0.2075809   -1.8055801
O    -6.0007723   -0.3052287   -2.4662880
H    -5.1183064    1.1738946   -1.3326694
H    -4.1118857    0.3951879   -2.5560087
H    -6.3954296   -1.3062586   -0.1105900
H    -5.1330191   -1.7070975    1.0622602
H    -5.6529901   -0.0299039    0.8630880
H    -4.1952462   -1.7182753   -1.2312371
Ti   -7.4871583    0.1199007   -3.3988973
Cl   -6.2448264    0.6669667   -5.3685990
C    -8.9196704   -1.7044777   -2.7452957
C    -7.1058627    2.3650191   -2.7330554
C    -7.6856498   -2.2607275   -3.1372420
C    -7.4932667   -1.9992312   -4.4962845
C    -8.6442258   -1.3242605   -4.9884202
C    -9.5341047   -1.2008815   -3.9198690
H    -6.9665630   -2.7055799   -2.4691087
H    -6.6140645   -2.2326043   -5.0747582
H    -8.8154700   -0.9875232   -5.9987232
Cl  -11.1647967   -0.6935316   -4.0439335
H    -9.3630666   -1.7333693   -1.7626213
C    -7.6868025    1.7284097   -1.6223492
C    -8.9965720    1.3685428   -1.9830046
C    -9.2357084    1.7800754   -3.3163873
C    -8.0653789    2.4059344   -3.7662781
H    -7.2239989    1.5228945   -0.6697789
Cl  -10.1623373    0.7407539   -0.8970058
H   -10.1559897    1.6611962   -3.8633119
H    -7.9170728    2.8120085   -4.7530401
H    -6.0913001    2.7258742   -2.7981103
  31
BH3(OR)-
C    -0.7036520    0.1630949   -0.4626894
C    -0.2825215    1.4744432   -0.6687933
C     0.8830625    1.9518568   -0.0842071
C     1.6498730    1.1215688    0.7214484
C     1.2413646   -0.1887266    0.9360681
C     0.0765617   -0.6599590    0.3482742
H    -0.8768310    2.1282399   -1.2995892
H     1.1948572    2.9753658   -0.2617778
H     2.5619640    1.4913072    1.1762091
H     1.8351467   -0.8473070    1.5606355
H    -0.2342061   -1.6865581    0.5170886
C    -1.9823276   -0.3420414   -1.0617619
C    -3.1406994   -0.3118930   -0.0641556
H    -2.2288757    0.2554976   -1.9423062
H    -1.8435248   -1.3732109   -1.4038734
C    -4.4490091   -0.8862762   -0.5994062
H    -2.8420521   -0.8785137    0.8250040
H    -3.3043812    0.7196265    0.2736917
C    -5.4240386   -1.1555646    0.5361202
C    -5.0828948    0.0257847   -1.6406786
O    -6.1794067   -0.5792944   -2.2382704
H    -5.3765767    0.9709973   -1.1425670
H    -4.3354383    0.3042159   -2.4034872
H    -6.3673870   -1.5463085    0.1511525
H    -5.0143744   -1.8763817    1.2493779
H    -5.6403617   -0.2297954    1.0805272
H    -4.2239458   -1.8397560   -1.0969410
B    -6.8779764    0.2667930   -3.2269837
H    -7.8196983   -0.3748003   -3.6987146
H    -7.3187393    1.3099804   -2.7035254
H    -6.1166281    0.6104880   -4.1535523
  28
Cp2TiCl2 + BH4-
Ti   -0.857480    -0.596140    -1.308650
Cl    0.328520    -1.228290     0.187930
Cl    1.247960    -0.504470    -2.081700
C    -2.806320    -1.847460    -1.722790
C    -0.816650     1.399760     0.034010
C    -1.870620    -2.802680    -1.275940
C    -0.818120    -2.854590    -2.208400
C    -1.107220    -1.949940    -3.251200
C    -2.338670    -1.330280    -2.960810
H    -1.977760    -3.436470    -0.405610
H     0.035150    -3.519980    -2.165140
H    -0.525810    -1.822050    -4.153670
H    -2.895510    -0.705480    -3.644030
H    -3.781940    -1.686500    -1.285130
C    -2.140010     0.890470    -0.021140
C    -2.586910     0.997450    -1.354350
C    -1.512070     1.484400    -2.138670
C    -0.438920     1.773850    -1.262800
H    -2.736940     0.612670     0.837900
H    -3.603570     0.858780    -1.690760
H    -1.553980     1.762270    -3.183220
H     0.488510     2.255480    -1.539210
H    -0.243520     1.565320     0.936440
B    -1.959520    -2.351830     1.857730
H    -1.980090    -3.530220     1.416360
H    -0.907750    -2.185650     2.516860
H    -1.982530    -1.553030     0.889460
H    -2.955070    -2.172720     2.575080
  28
Cp2TiCl2...HBH3-
Ti   -0.977323    -0.754301    -1.232710
Cl    0.451234    -1.759109     0.587834
Cl    1.198243    -0.540950    -2.299742
C    -2.935215    -1.989323    -1.748915
C    -0.893057     1.119087     0.284119
C    -1.952372    -2.938627    -1.394301
C    -0.918432    -2.868183    -2.339518
C    -1.277188    -1.904116    -3.308456
C    -2.518545    -1.364553    -2.946408
H    -1.978866    -3.595339    -0.544437
H     0.007563    -3.411060    -2.303181
H    -0.682155    -1.605121    -4.151841
H    -3.047427    -0.599596    -3.486177
H    -3.839841    -1.781754    -1.204837
C    -2.250719     0.749568     0.127072
C    -2.606797     0.973588    -1.214272
C    -1.466171     1.442652    -1.897086
C    -0.418434     1.559852    -0.955113
H    -2.902895     0.402557     0.907168
H    -3.580221     0.808989    -1.639215
H    -1.399112     1.669695    -2.947364
H     0.584631     1.876706    -1.168726
H    -0.314597     1.039930     1.186495
B    -1.693661    -1.971788     1.753709
H    -1.424254    -3.104221     2.002367
H    -1.516357    -1.064874     2.495666
H    -1.943877    -1.583186     0.477947
H    -2.866828    -1.997236     1.295728
  28
Cp2TiClH...ClBH3-
Ti   -1.026880    -0.688913    -1.318797
Cl    0.026744    -1.808356     0.890145
Cl    1.250606    -0.606066    -2.000449
C    -3.006048    -1.879375    -1.953780
C    -0.983291     1.178448     0.164849
C    -2.079264    -2.818602    -1.433245
C    -0.956541    -2.834508    -2.288936
C    -1.197047    -1.930984    -3.339216
C    -2.456326    -1.330747    -3.121711
H    -2.226659    -3.448585    -0.572520
H    -0.064856    -3.416964    -2.150345
H    -0.520766    -1.703091    -4.142804
H    -2.913869    -0.581304    -3.743194
H    -3.957027    -1.633001    -1.515902
C    -2.327224     0.752840     0.001099
C    -2.683909     0.982178    -1.343117
C    -1.555055     1.488062    -2.019737
C    -0.517844     1.641041    -1.071126
H    -2.976094     0.379256     0.772967
H    -3.647253     0.792151    -1.779009
H    -1.498917     1.732071    -3.067532
H     0.475227     1.992675    -1.277769
H    -0.411472     1.119596     1.073107
B    -1.454676    -2.297379     2.277157
H    -1.512029    -3.493867     2.178869
H    -1.005996    -1.862299     3.302472
H    -1.768453    -1.528494     0.057326
H    -2.431835    -1.720906     1.866406
  28
Cp2TiHCl + BH3Cl-
Ti   -0.854939    -0.549310    -1.652567
Cl   -0.361620    -2.018740     2.307141
Cl    1.217808    -0.374473    -2.496393
C    -2.808361    -1.786155    -2.088051
C    -0.777637     1.336462    -0.160620
C    -1.848218    -2.762804    -1.753479
C    -0.832656    -2.730376    -2.726882
C    -1.169645    -1.750631    -3.683930
C    -2.393729    -1.169115    -3.298922
H    -1.916087    -3.463504    -0.931861
H     0.026984    -3.387618    -2.768554
H    -0.625070    -1.546511    -4.595313
H    -2.981910    -0.499286    -3.909338
H    -3.767359    -1.670540    -1.602001
C    -2.097997     0.818369    -0.204523
C    -2.597609     1.023744    -1.507144
C    -1.558263     1.582094    -2.291723
C    -0.454003     1.814430    -1.437784
H    -2.658574     0.468008     0.652478
H    -3.625513     0.900397    -1.814060
H    -1.643281     1.939871    -3.308984
H     0.457983     2.326345    -1.711135
H    -0.170960     1.437684     0.729304
B    -1.774215    -2.504359     3.218905
H    -1.802563    -3.645012     2.687925
H    -1.321950    -2.339247     4.477966
H    -0.801850    -1.574321    -0.109628
H    -3.155607    -2.352732     3.577723