#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-03-25 at 16:12:35
#  Using CIFtbx version 3.0.4  1 Sep 2006

#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.5
#  Request file    : c:\program files (x86)\wingx\files\archive.reqdat
#  CIF files read  : shelx project

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_global

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date            2022-03-25
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4.3
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name       ' ,  '
_publ_contact_author_address
;

;
_publ_contact_author_email       ' '
_publ_contact_author_fax         ' '
_publ_contact_author_phone       ' '


# Insert blank lines between references

_publ_section_references
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Bruker (2012) APEX2 (Version 2012.10-0), SAINT (version 8.27B), SADABS
(version 2012/1), BrukerAXS Inc, Madison, Wisconsin, USA.

ABSCOR: Higashi, T. (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan.

CAD-4 Software: Enraf-Nonius (1989). CAD-4 Software (or CAD-4 EXPRESS).
Enraf-Nonius, Delft, The Netherlands.

Cambridge Structural Database: Allen, F. R. (2002). Acta Cryst. B58, 380-388.

CAMERON: Watkin, D. J., Prout, C. K. & Pearce, L. J. (1996). CAMERON.
Chemical Crystallography Laboratory, Oxford, England.

CrysAlis CCD, CrysAlis RED and associated programs: Oxford Diffraction (2006).
Program name(s). Oxford Diffraction Ltd, Abingdon, England.

CRYSTALS: Betteridge, P. W., Carruthers, J. R., Cooper, R. I., Prout, K. &
Watkin, D. J. (2003). J. Appl. Cryst. 36, 1487.

COLLECT: Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.

DENZO/SCALEPACK:  Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology,
Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

DIAMOND: Brandenburg, K.(2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.

DIF4 and REDU4: Stoe & Cie (1991). Program name(s). Stoe & Cie, Darmstadt,
Germany.

DIFABS: Walker, N. &  Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

DIRAX: Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.

DIRDIF-2008: Beurskens, P.T., Beurskens, G., de Gelder, R., Garciía-Granda,
S., Gould, R.O. & Smits, J.M.M. (2008) The DIRDIF-2008 program
system, Crystallography Laboratory, Radboud University  Nijmegen,
The Netherlands.

EDMA: Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012) J. Appl. Cryst.
45, 575-580.

enCIFer: Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler,
M. (2004). J. Appl. Cryst. 37, 335-338.

EVALCCD: Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs,
A. M. M. (2003). J. Appl. Cryst. 36, 220-229.

JANA2000: Petricek, V. & Dusek, M. (2000). JANA2000. Institute of Physics,
Czech Academy of Sciences, Prague, Czech Republic.

MERCURY: Macrae, C. F., Bruno, I. J., Chisholm, J. A., Edgington,
P. R., McCabe, P., Pidcock, E., Rodriguez-Monge, L., Taylor, R.,
van de Streek, J. & Wood, P. A. (2008). J. Appl. Cryst. 41, 466-470.

MOGUL: Bruno, I. J., Cole, J. C., Kessler, M., Luo, J., Motherwell,
W. D. S., Purkis, L. H., Smith, B. R., Taylor, R., Cooper, R. I., Harris,
S. E. & Orpen, A. G. (2004). J. Chem. Inf. Comput. Sci. 44, 2133-2144.

ORTEPII: Johnson, C. K. (1976). ORTEPII. Report ORNL-5138. Oak Ridge
National Laboratory, Tennessee, USA.

ORTEPIII:  Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII.
Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.

ORTEP-3: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

PARST: Nardelli, M. (1995). J. Appl. Cryst. 28, 659.

PLATON: Spek, A. L. (2009). Acta. Cryst. D65, 148-155.

PROCESS: Rigaku (1996). PROCESS. Rigaku Corporation, Tokyo, Japan.

PROCESS-AUTO: Rigaku (1998). PROCESS-AUTO. Rigaku Corporation, Tokyo, Japan.

PublCIF: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.

SCHAKAL: Keller, E. (1999) University of Freiburg, Germany.

SHELX: Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.

SHELXD: Schneider, T. R. & Sheldrick, G. M. (2002) Acta Cryst. D58, 1772-1779.

SHELXT: Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.

SIR92: Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla,
M. C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. &
Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.

SIR2002: Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst. 36, 1103.

SIR2004: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G. & Spagna, R.
(2005). J. Appl. Cryst. 38, 381-388.

SIR2008 & IL MILIONE: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D.,
& Spagna, R. (2007). J. Appl. Cryst. 40, 609-613.

SIR2011: Burla, M. C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G. L., Giacovazzo, C., Mallamo, M., Mazzone, A., Polidori, G.
& Spagna, R. (2012). J. Appl. Cryst. 45, 357-361.

SUPERFLIP: Palatinus, L. & Chapuis, G. (2007) J. Appl. Cryst. 40, 786-790.

TEXSAN: Molecular Structure Corporation & Rigaku (2000). TEXSAN. MSC,
The Woodlands, Texas, USA, and Rigaku Corporation, Tokyo, Japan.

WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.

X-AREA, X-RED, X-RED32, X-SHAPE:  Stoe & Cie (2002). Program name(s).
Stoe & Cie GmbH, Darmstadt, Germany.

XCAD4: Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.

XSCANS: Siemens (1994). XSCANS. Siemens Analytical X-ray Instruments Inc.,
Madison, Wisconsin, USA.

;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_shelx

_audit_creation_date                    2022-03-25T16:12:35-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
_audit_conform_dict_name                cif_core.dic
_audit_conform_dict_version             2.4.5
_audit_conform_dict_location            ftp://ftp.iucr.org/pub/cif_core.dic
_publ_requested_category                FI

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum                   'Cl4 Cr2 P2 S8 Tl4'
_chemical_formula_weight                1381.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/n'
_symmetry_space_group_name_Hall         '-P 2yn'
_symmetry_Int_Tables_number             14
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                          8.8210(3)
_cell_length_b                          8.6516(4)
_cell_length_c                          13.4685(5)
_cell_angle_alpha                       90
_cell_angle_beta                        102.959(2)
_cell_angle_gamma                       90
_cell_volume                            1001.68(7)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           10654
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max                 0.056
_exptl_crystal_size_mid                 0.054
_exptl_crystal_size_min                 0.05
_exptl_crystal_density_diffrn           4.581
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1196
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 1 0.032
1 0 -1 0.027
-1 0 1 0.027
-3 0 -1 0.028
-1 0 -3 0.028
0 -1 0 0.025
0 1 0 0.025
1 -1 0 0.03
1 0 0 0.039
0 -1 1 0.022


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           34.611
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min         0.3859
_exptl_absorpt_correction_T_max         0.4656
_shelx_estimated_absorpt_T_min          0.247
_shelx_estimated_absorpt_T_max          0.276

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         'horizonally mounted graphite crystal'
_diffrn_radiation_probe                 x-ray
_diffrn_detector                        'CCD plate'
_diffrn_detector_area_resol_mean        9
_diffrn_orient_matrix_ub_11             -0.104948
_diffrn_orient_matrix_ub_12             0.034818
_diffrn_orient_matrix_ub_13             0.007513
_diffrn_orient_matrix_ub_21             -0.018553
_diffrn_orient_matrix_ub_22             0.049956
_diffrn_orient_matrix_ub_23             -0.068624
_diffrn_orient_matrix_ub_31             -0.046627
_diffrn_orient_matrix_ub_32             -0.098245
_diffrn_orient_matrix_ub_33             -0.032232
_diffrn_measurement_device              '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type         KappaCCD
_diffrn_measurement_method              'CCD rotation images, thick slices'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_av_R_equivalents         0.1851
_diffrn_reflns_av_unetI/netI            0.1064
_diffrn_reflns_number                   7124
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              11
_diffrn_reflns_limit_l_min              -17
_diffrn_reflns_limit_l_max              16
_diffrn_reflns_theta_min                3.104
_diffrn_reflns_theta_max                27.523
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.99
_diffrn_measured_fraction_theta_max
                                        0.977
_diffrn_reflns_Laue_measured_fraction_full
                                        0.99
_diffrn_reflns_Laue_measured_fraction_max
                                        0.977
_diffrn_reflns_point_group_measured_fraction_full
                                        0.99
_diffrn_reflns_point_group_measured_fraction_max
                                        0.977
_reflns_Friedel_coverage                0
_reflns_number_total                    2257
_reflns_number_gt                       1709
_reflns_threshold_expression            'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection              'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement
                                       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
                             'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material
                                   'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number            2018/3
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression
                                    Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef              0.0029(3)
_refine_ls_number_reflns                2257
_refine_ls_number_parameters            92
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0695
_refine_ls_R_factor_gt                  0.046
_refine_ls_wR_factor_ref                0.1262
_refine_ls_wR_factor_gt                 0.105
_refine_ls_goodness_of_fit_ref          1.112
_refine_ls_restrained_S_all             1.112
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                2.382
_refine_diff_density_min                -3.078
_refine_diff_density_rms                0.49

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
Tl1 Tl 0.82725(6) 0.99283(6) 0.59525(3) 0.0417(2) Uani 1 1 d . . . . .
Tl2 Tl 0.04919(6) 0.44607(7) 0.70725(4) 0.0457(2) Uani 1 1 d . . . . .
Cr1 Cr 0.51785(17) 0.65404(19) 0.41087(11) 0.0204(4) Uani 1 1 d . . . . .
P1 P 0.3053(3) 0.6580(3) 0.56646(18) 0.0217(5) Uani 1 1 d . . . . .
Cl1 Cl 0.3355(3) 0.7662(3) 0.27531(18) 0.0316(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7185(3) 0.8173(3) 0.38794(19) 0.0310(6) Uani 1 1 d . . . . .
S1 S 0.4542(3) 0.8252(3) 0.53676(18) 0.0240(5) Uani 1 1 d . . . . .
S2 S 0.3137(3) 0.4926(3) 0.45392(18) 0.0215(5) Uani 1 1 d . . . . .
S3 S 0.4035(3) 0.5403(3) 0.69604(18) 0.0260(5) Uani 1 1 d . . . . .
S4 S 0.0927(3) 0.7323(4) 0.5614(3) 0.0417(8) Uani 1 1 d . . . . .

loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Tl1 0.0446(3) 0.0414(4) 0.0357(3) -0.0009(2) 0.0017(2) 0.0129(2)
Tl2 0.0467(3) 0.0445(4) 0.0474(3) 0.0058(2) 0.0134(2) -0.0021(2)
Cr1 0.0208(7) 0.0212(9) 0.0204(7) 0.0023(6) 0.0072(5) 0.0039(7)
P1 0.0221(11) 0.0205(13) 0.0240(11) -0.0004(11) 0.0082(9) 0.0028(10)
Cl1 0.0343(12) 0.0322(15) 0.0263(12) 0.0042(11) 0.0025(10) 0.0086(12)
Cl2 0.0325(12) 0.0310(15) 0.0323(12) -0.0011(11) 0.0135(10) -0.0052(12)
S1 0.0261(11) 0.0193(13) 0.0274(12) -0.0006(10) 0.0078(9) 0.0004(10)
S2 0.0195(11) 0.0209(13) 0.0225(11) 0.0017(9) 0.0018(9) 0.0019(9)
S3 0.0309(12) 0.0258(13) 0.0221(12) -0.0005(10) 0.0077(10) 0.0059(11)
S4 0.0299(14) 0.0389(18) 0.062(2) 0.0143(15) 0.0227(13) 0.0162(13)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
Tl1 S1 3.134(3) 3_676 ?
Cr1 Cl2 2.338(3) . ?
Cr1 Cl1 2.355(3) . ?
Cr1 S1 2.410(3) . ?
Cr1 S3 2.414(3) 3_666 ?
Cr1 S2 2.433(3) 3_666 ?
Cr1 S2 2.449(3) . ?
P1 S4 1.969(3) . ?
P1 S3 2.039(3) . ?
P1 S1 2.053(4) . ?
P1 S2 2.098(4) . ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
Cl2 Cr1 Cl1 93.13(11) . . ?
Cl2 Cr1 S1 91.40(10) . . ?
Cl1 Cr1 S1 93.78(10) . . ?
Cl2 Cr1 S3 90.83(10) . 3_666 ?
Cl1 Cr1 S3 93.56(10) . 3_666 ?
S1 Cr1 S3 172.20(11) . 3_666 ?
Cl2 Cr1 S2 93.47(10) . 3_666 ?
Cl1 Cr1 S2 172.50(12) . 3_666 ?
S1 Cr1 S2 89.62(9) . 3_666 ?
S3 Cr1 S2 82.79(10) 3_666 3_666 ?
Cl2 Cr1 S2 173.84(11) . . ?
Cl1 Cr1 S2 90.44(10) . . ?
S1 Cr1 S2 83.35(9) . . ?
S3 Cr1 S2 93.95(10) 3_666 . ?
S2 Cr1 S2 83.31(10) 3_666 . ?
S4 P1 S3 114.30(16) . . ?
S4 P1 S1 114.15(17) . . ?
S3 P1 S1 110.57(15) . . ?
S4 P1 S2 112.65(17) . . ?
S3 P1 S2 101.57(15) . . ?
S1 P1 S2 102.25(14) . . ?
P1 S1 Cr1 87.95(12) . . ?
P1 S1 Tl1 90.26(11) . 3_676 ?
Cr1 S1 Tl1 100.91(9) . 3_676 ?
P1 S2 Cr1 85.96(11) . 3_666 ?
P1 S2 Cr1 85.93(11) . . ?
Cr1 S2 Cr1 96.69(10) 3_666 . ?
P1 S3 Cr1 87.77(12) . 3_666 ?

_iucr_refine_instructions_details
;
TITL shelxt_a.res in P2(1)/n
    shelx.res
    created by SHELXL-2018/3 at 16:11:53 on 25-Mar-2022
CELL  0.71073   8.8210   8.6516  13.4685   90.000  102.959   90.000
ZERR     2.00   0.0003   0.0004   0.0005    0.000    0.002    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  CL   CR   P    S    TL
UNIT  8 4 4 16 8
SIZE 0.050 0.054 0.056
MERG   2
FMAP   2
PLAN   20
ACTA
BOND
LIST   4
L.S.  10
WGHT    0.052500
EXTI    0.002861
FVAR       0.14256
TL1   5    0.827248    0.992830    0.595253    11.00000    0.04458    0.04137 =
         0.03568   -0.00090    0.00168    0.01291
TL2   5    0.049188    0.446070    0.707245    11.00000    0.04667    0.04450 =
         0.04735    0.00581    0.01338   -0.00210
CR1   2    0.517853    0.654045    0.410868    11.00000    0.02076    0.02123 =
         0.02043    0.00228    0.00721    0.00395
P1    3    0.305323    0.658020    0.566457    11.00000    0.02208    0.02051 =
         0.02405   -0.00044    0.00823    0.00283
CL1   1    0.335459    0.766155    0.275306    11.00000    0.03434    0.03225 =
         0.02626    0.00421    0.00253    0.00863
CL2   1    0.718530    0.817268    0.387936    11.00000    0.03255    0.03102 =
         0.03231   -0.00110    0.01345   -0.00520
S1    4    0.454209    0.825226    0.536761    11.00000    0.02609    0.01934 =
         0.02737   -0.00058    0.00779    0.00042
S2    4    0.313703    0.492609    0.453916    11.00000    0.01951    0.02094 =
         0.02253    0.00175    0.00182    0.00194
S3    4    0.403524    0.540262    0.696039    11.00000    0.03085    0.02581 =
         0.02208   -0.00053    0.00772    0.00587
S4    4    0.092715    0.732311    0.561363    11.00000    0.02991    0.03891 =
         0.06222    0.01428    0.02269    0.01616
HKLF    4




REM  shelxt_a.res in P2(1)/n
REM wR2 = 0.1262, GooF = S = 1.112, Restrained GooF = 1.112 for all data
REM R1 = 0.0460 for 1709 Fo > 4sig(Fo) and 0.0695 for all 2257 data
REM 92 parameters refined using 0 restraints

END

WGHT      0.0525      0.0000

REM Highest difference peak  2.382,  deepest hole -3.078,  1-sigma level  0.490
Q1    1   0.9169  1.0013  0.6341  11.00000  0.05    2.38
Q2    1  -0.0630  0.5025  0.6417  11.00000  0.05    2.35
Q3    1   0.1347  0.5695  0.7119  11.00000  0.05    2.18
Q4    1  -0.0214  0.5704  0.6690  11.00000  0.05    2.11
Q5    1   0.1271  0.4450  0.7444  11.00000  0.05    2.10
Q6    1   0.7194  0.9981  0.6564  11.00000  0.05    2.09
Q7    1   0.8824  1.0048  0.3771  11.00000  0.05    1.93
Q8    1   0.4776  0.4598  0.4824  11.00000  0.05    1.88
Q9    1   0.7553  1.1033  0.5353  11.00000  0.05    1.84
Q10   1   0.4176  0.4572  0.4992  11.00000  0.05    1.78
Q11   1   0.8633  0.7555  0.4395  11.00000  0.05    1.73
Q12   1   0.1570  0.4727  0.6572  11.00000  0.05    1.73
Q13   1   0.8187  0.8914  0.5225  11.00000  0.05    1.69
Q14   1   0.0617  0.5094  0.6769  11.00000  0.05    1.58
Q15   1   0.0832  0.6288  0.6626  11.00000  0.05    1.50
Q16   1   0.2164  0.5256  0.6998  11.00000  0.05    1.48
Q17   1   0.6614  0.9329  0.6058  11.00000  0.05    1.47
Q18   1   0.2068  0.8225  0.3395  11.00000  0.05    1.46
Q19   1   0.3368  0.4453  0.7329  11.00000  0.05    1.45
Q20   1   0.9684  1.1250  0.5573  11.00000  0.05    1.43
;

# END of CIF
