#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-03-13 at 14:40:07
#  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            2023-03-13
_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                    2023-03-13T14:40:07-00:00
_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 Cs4 P2 S8'
_chemical_formula_weight                1095.86

#----------------------------------------------------------------------------#
#                   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                          9.0608(13)
_cell_length_b                          8.9927(15)
_cell_length_c                          14.4853(19)
_cell_angle_alpha                       90
_cell_angle_beta                        102.552(12)
_cell_angle_gamma                       90
_cell_volume                            1152.1(3)
_cell_formula_units_Z                   2
_cell_measurement_temperature           213(2)
_cell_measurement_reflns_used           1171
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_diffrn           3.159
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    988
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
1 2 0 0.007
-1 -2 0 0.007
2 -1 -2 0.017
-2 1 2 0.017
-1 1 -2 0.02
1 -1 1 0.016
0 0 1 0.021
0 0 -1 0.026


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

_exptl_absorpt_coefficient_mu           8.484
_exptl_absorpt_correction_type          none

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             213(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             -0.107225
_diffrn_orient_matrix_ub_12             0.003858
_diffrn_orient_matrix_ub_13             -0.03635
_diffrn_orient_matrix_ub_21             0.035567
_diffrn_orient_matrix_ub_22             0.025929
_diffrn_orient_matrix_ub_23             -0.058688
_diffrn_orient_matrix_ub_31             0.004706
_diffrn_orient_matrix_ub_32             -0.108067
_diffrn_orient_matrix_ub_33             -0.015379
_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         0.1481
_diffrn_reflns_av_unetI/netI            0.2715
_diffrn_reflns_number                   2710
_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              -18
_diffrn_reflns_limit_l_max              18
_diffrn_reflns_theta_min                3.231
_diffrn_reflns_theta_max                27.464
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.741
_diffrn_measured_fraction_theta_max
                                        0.692
_diffrn_reflns_Laue_measured_fraction_full
                                        0.741
_diffrn_reflns_Laue_measured_fraction_max
                                        0.692
_diffrn_reflns_point_group_measured_fraction_full
                                        0.741
_diffrn_reflns_point_group_measured_fraction_max
                                        0.692
_reflns_Friedel_coverage                0
_reflns_number_total                    1820
_reflns_number_gt                       746
_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)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                1820
_refine_ls_number_parameters            91
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.213
_refine_ls_R_factor_gt                  0.0662
_refine_ls_wR_factor_ref                0.1709
_refine_ls_wR_factor_gt                 0.1257
_refine_ls_goodness_of_fit_ref          0.907
_refine_ls_restrained_S_all             0.907
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.466
_refine_diff_density_min                -1.466
_refine_diff_density_rms                0.372

#----------------------------------------------------------------------------#
#                   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'
Cs Cs -0.368 2.1192 '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'

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
Cs1 Cs 0.3361(2) 0.97290(18) 0.10153(13) 0.0302(5) Uani 1 1 d . . . . .
Cs2 Cs 0.5422(2) 0.43466(18) 0.21471(13) 0.0332(6) Uani 1 1 d . . . . .
Cr1 Cr 0.5168(5) 0.8532(4) 0.4146(3) 0.0210(11) Uani 1 1 d . . . . .
S1 S 0.4556(7) 0.6850(7) 0.5297(5) 0.0230(17) Uani 1 1 d . . . . .
Cl1 Cl 0.3336(8) 0.7480(7) 0.2877(5) 0.0281(18) Uani 1 1 d . . . . .
S2 S 0.4106(8) 0.9535(7) 0.6820(5) 0.0247(17) Uani 1 1 d . . . . .
S3 S 0.3184(8) 1.0077(7) 0.4597(5) 0.0241(17) Uani 1 1 d . . . . .
Cl2 Cl 0.7108(8) 0.6973(7) 0.3885(5) 0.0314(19) Uani 1 1 d . . . . .
P1 P 0.3135(8) 0.8432(7) 0.5624(5) 0.0228(18) Uani 1 1 d . . . . .
S4 S 0.1072(9) 0.7693(8) 0.5576(6) 0.040(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Cs1 Cl1 3.375(6) . ?
Cs1 Cl2 3.410(7) 4_575 ?
Cs1 S4 3.444(7) 4_675 ?
Cs1 S1 3.472(7) 2 ?
Cs1 Cl1 3.483(6) 2 ?
Cs1 S2 3.523(7) 3_676 ?
Cs1 S4 3.632(7) 2 ?
Cs1 S1 3.664(7) 4_575 ?
Cs1 P1 4.143(7) 2 ?
Cs1 Cs1 4.638(3) 3_675 ?
Cs1 Cs2 4.700(2) 1_565 ?
Cs1 Cs2 4.787(2) 2 ?
Cs2 Cl2 3.547(7) . ?
Cs2 S2 3.615(7) 4_675 ?
Cs2 S4 3.633(7) 4_675 ?
Cs2 Cl2 3.641(6) 2_645 ?
Cs2 Cl1 3.674(7) . ?
Cs2 S3 3.728(7) 2_545 ?
Cs2 S2 3.785(6) 3_666 ?
Cs2 Cl1 3.789(7) 2_545 ?
Cs2 S1 3.852(7) 3_666 ?
Cs2 P1 4.068(7) 3_666 ?
Cs2 P1 4.154(7) 4_675 ?
Cs2 S4 4.157(9) 2_545 ?
Cr1 Cl2 2.342(7) . ?
Cr1 Cl1 2.388(8) . ?
Cr1 S1 2.403(7) . ?
Cr1 S2 2.411(7) 3_676 ?
Cr1 S3 2.435(8) 3_676 ?
Cr1 S3 2.469(7) . ?
S1 P1 2.043(9) . ?
S2 P1 2.024(10) . ?
S3 P1 2.105(9) . ?
P1 S4 1.970(10) . ?

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
Cl1 Cs1 Cl2 113.29(16) . 4_575 ?
Cl1 Cs1 S4 84.14(17) . 4_675 ?
Cl2 Cs1 S4 70.09(19) 4_575 4_675 ?
Cl1 Cs1 S1 129.06(16) . 2 ?
Cl2 Cs1 S1 71.77(16) 4_575 2 ?
S4 Cs1 S1 137.30(19) 4_675 2 ?
Cl1 Cs1 Cl1 88.70(7) . 2 ?
Cl2 Cs1 Cl1 129.94(17) 4_575 2 ?
S4 Cs1 Cl1 159.8(2) 4_675 2 ?
S1 Cs1 Cl1 60.13(15) 2 2 ?
Cl1 Cs1 S2 61.15(15) . 3_676 ?
Cl2 Cs1 S2 156.08(16) 4_575 3_676 ?
S4 Cs1 S2 86.02(19) 4_675 3_676 ?
S1 Cs1 S2 130.93(15) 2 3_676 ?
Cl1 Cs1 S2 73.98(16) 2 3_676 ?
Cl1 Cs1 S4 166.69(19) . 2 ?
Cl2 Cs1 S4 79.66(18) 4_575 2 ?
S4 Cs1 S4 98.15(15) 4_675 2 ?
S1 Cs1 S4 56.31(16) 2 2 ?
Cl1 Cs1 S4 84.74(16) 2 2 ?
S2 Cs1 S4 105.80(18) 3_676 2 ?
Cl1 Cs1 S1 79.95(16) . 4_575 ?
Cl2 Cs1 S1 57.41(15) 4_575 4_575 ?
S4 Cs1 S1 111.55(17) 4_675 4_575 ?
S1 Cs1 S1 60.01(17) 2 4_575 ?
Cl1 Cs1 S1 85.63(15) 2 4_575 ?
S2 Cs1 S1 135.76(15) 3_676 4_575 ?
S4 Cs1 S1 110.99(18) 2 4_575 ?
Cl1 Cs1 P1 151.81(15) . 2 ?
Cl2 Cs1 P1 80.75(15) 4_575 2 ?
S4 Cs1 P1 124.05(16) 4_675 2 ?
S1 Cs1 P1 29.47(14) 2 2 ?
Cl1 Cs1 P1 64.58(14) 2 2 ?
S2 Cs1 P1 115.32(15) 3_676 2 ?
S4 Cs1 P1 28.40(14) 2 2 ?
S1 Cs1 P1 88.76(15) 4_575 2 ?
Cl1 Cs1 Cs1 133.34(13) . 3_675 ?
Cl2 Cs1 Cs1 66.83(11) 4_575 3_675 ?
S4 Cs1 Cs1 50.83(12) 4_675 3_675 ?
S1 Cs1 Cs1 96.39(12) 2 3_675 ?
Cl1 Cs1 Cs1 128.69(12) 2 3_675 ?
S2 Cs1 Cs1 99.30(11) 3_676 3_675 ?
S4 Cs1 Cs1 47.32(11) 2 3_675 ?
S1 Cs1 Cs1 123.60(12) 4_575 3_675 ?
P1 Cs1 Cs1 74.15(10) 2 3_675 ?
Cl1 Cs1 Cs2 108.77(12) . 1_565 ?
Cl2 Cs1 Cs2 137.83(11) 4_575 1_565 ?
S4 Cs1 Cs2 112.20(14) 4_675 1_565 ?
S1 Cs1 Cs2 84.43(11) 2 1_565 ?
Cl1 Cs1 Cs2 52.65(12) 2 1_565 ?
S2 Cs1 Cs2 52.47(11) 3_676 1_565 ?
S4 Cs1 Cs2 58.18(14) 2 1_565 ?
S1 Cs1 Cs2 136.01(10) 4_575 1_565 ?
P1 Cs1 Cs2 62.96(10) 2 1_565 ?
Cs1 Cs1 Cs2 82.40(5) 3_675 1_565 ?
Cl1 Cs1 Cs2 51.87(12) . 2 ?
Cl2 Cs1 Cs2 109.45(12) 4_575 2 ?
S4 Cs1 Cs2 133.08(12) 4_675 2 ?
S1 Cs1 Cs2 78.00(11) 2 2 ?
Cl1 Cs1 Cs2 49.75(11) 2 2 ?
S2 Cs1 Cs2 85.71(11) 3_676 2 ?
S4 Cs1 Cs2 128.50(12) 2 2 ?
S1 Cs1 Cs2 52.19(11) 4_575 2 ?
P1 Cs1 Cs2 101.06(10) 2 2 ?
Cs1 Cs1 Cs2 174.17(7) 3_675 2 ?
Cs2 Cs1 Cs2 98.49(4) 1_565 2 ?
Cl2 Cs2 S2 68.92(15) . 4_675 ?
Cl2 Cs2 S4 81.56(18) . 4_675 ?
S2 Cs2 S4 55.51(16) 4_675 4_675 ?
Cl2 Cs2 Cl2 118.26(9) . 2_645 ?
S2 Cs2 Cl2 56.05(14) 4_675 2_645 ?
S4 Cs2 Cl2 88.53(15) 4_675 2_645 ?
Cl2 Cs2 Cl1 56.91(16) . . ?
S2 Cs2 Cl1 111.82(14) 4_675 . ?
S4 Cs2 Cl1 77.41(15) 4_675 . ?
Cl2 Cs2 Cl1 165.56(14) 2_645 . ?
Cl2 Cs2 S3 122.86(15) . 2_545 ?
S2 Cs2 S3 124.08(15) 4_675 2_545 ?
S4 Cs2 S3 71.58(16) 4_675 2_545 ?
Cl2 Cs2 S3 110.57(16) 2_645 2_545 ?
Cl1 Cs2 S3 68.30(14) . 2_545 ?
Cl2 Cs2 S2 109.83(15) . 3_666 ?
S2 Cs2 S2 106.27(12) 4_675 3_666 ?
S4 Cs2 S2 154.64(15) 4_675 3_666 ?
Cl2 Cs2 S2 66.11(13) 2_645 3_666 ?
Cl1 Cs2 S2 127.91(14) . 3_666 ?
S3 Cs2 S2 115.94(15) 2_545 3_666 ?
Cl2 Cs2 Cl1 123.31(14) . 2_545 ?
S2 Cs2 Cl1 167.29(14) 4_675 2_545 ?
S4 Cs2 Cl1 125.91(17) 4_675 2_545 ?
Cl2 Cs2 Cl1 111.59(14) 2_645 2_545 ?
Cl1 Cs2 Cl1 79.92(7) . 2_545 ?
S3 Cs2 Cl1 54.43(14) 2_545 2_545 ?
S2 Cs2 Cl1 67.63(14) 3_666 2_545 ?
Cl2 Cs2 S1 65.94(14) . 3_666 ?
S2 Cs2 S1 113.07(16) 4_675 3_666 ?
S4 Cs2 S1 147.07(17) 4_675 3_666 ?
Cl2 Cs2 S1 110.84(14) 2_645 3_666 ?
Cl1 Cs2 S1 80.39(14) . 3_666 ?
S3 Cs2 S1 121.42(14) 2_545 3_666 ?
S2 Cs2 S1 52.10(13) 3_666 3_666 ?
Cl1 Cs2 S1 72.68(14) 2_545 3_666 ?
Cl2 Cs2 P1 80.27(15) . 3_666 ?
S2 Cs2 P1 97.37(15) 4_675 3_666 ?
S4 Cs2 P1 151.59(17) 4_675 3_666 ?
Cl2 Cs2 P1 81.12(14) 2_645 3_666 ?
Cl1 Cs2 P1 109.84(14) . 3_666 ?
S3 Cs2 P1 136.83(15) 2_545 3_666 ?
S2 Cs2 P1 29.59(14) 3_666 3_666 ?
Cl1 Cs2 P1 82.45(14) 2_545 3_666 ?
S1 Cs2 P1 29.73(13) 3_666 3_666 ?
Cl2 Cs2 P1 81.00(14) . 4_675 ?
S2 Cs2 P1 29.15(15) 4_675 4_675 ?
S4 Cs2 P1 28.31(15) 4_675 4_675 ?
Cl2 Cs2 P1 64.92(14) 2_645 4_675 ?
Cl1 Cs2 P1 100.66(14) . 4_675 ?
S3 Cs2 P1 95.05(14) 2_545 4_675 ?
S2 Cs2 P1 128.63(14) 3_666 4_675 ?
Cl1 Cs2 P1 147.37(15) 2_545 4_675 ?
S1 Cs2 P1 139.89(15) 3_666 4_675 ?
P1 Cs2 P1 126.28(8) 3_666 4_675 ?
Cl2 Cs2 S4 155.92(15) . 2_545 ?
S2 Cs2 S4 95.43(15) 4_675 2_545 ?
S4 Cs2 S4 74.42(19) 4_675 2_545 ?
Cl2 Cs2 S4 60.20(16) 2_645 2_545 ?
Cl1 Cs2 S4 117.76(15) . 2_545 ?
S3 Cs2 S4 50.46(14) 2_545 2_545 ?
S2 Cs2 S4 91.76(14) 3_666 2_545 ?
Cl1 Cs2 S4 74.10(14) 2_545 2_545 ?
S1 Cs2 S4 138.13(14) 3_666 2_545 ?
P1 Cs2 S4 121.04(14) 3_666 2_545 ?
P1 Cs2 S4 77.07(14) 4_675 2_545 ?
Cl2 Cr1 Cl1 93.4(3) . . ?
Cl2 Cr1 S1 91.7(2) . . ?
Cl1 Cr1 S1 93.3(3) . . ?
Cl2 Cr1 S2 91.7(3) . 3_676 ?
Cl1 Cr1 S2 94.0(3) . 3_676 ?
S1 Cr1 S2 171.7(3) . 3_676 ?
Cl2 Cr1 S3 93.9(3) . 3_676 ?
Cl1 Cr1 S3 171.8(3) . 3_676 ?
S1 Cr1 S3 90.1(3) . 3_676 ?
S2 Cr1 S3 82.1(2) 3_676 3_676 ?
Cl2 Cr1 S3 173.9(3) . . ?
Cl1 Cr1 S3 90.1(3) . . ?
S1 Cr1 S3 83.1(2) . . ?
S2 Cr1 S3 93.1(2) 3_676 . ?
S3 Cr1 S3 82.9(3) 3_676 . ?
P1 S1 Cr1 88.6(3) . . ?
P1 S1 Cs1 93.8(3) . 2_545 ?
Cr1 S1 Cs1 103.3(3) . 2_545 ?
P1 S1 Cs1 143.7(4) . 4_676 ?
Cr1 S1 Cs1 95.5(2) . 4_676 ?
Cs1 S1 Cs1 119.99(17) 2_545 4_676 ?
P1 S1 Cs2 81.0(3) . 3_666 ?
Cr1 S1 Cs2 152.7(3) . 3_666 ?
Cs1 S1 Cs2 102.53(15) 2_545 3_666 ?
Cs1 S1 Cs2 79.08(14) 4_676 3_666 ?
Cr1 Cl1 Cs1 104.7(2) . . ?
Cr1 Cl1 Cs1 103.3(2) . 2_545 ?
Cs1 Cl1 Cs1 150.9(2) . 2_545 ?
Cr1 Cl1 Cs2 102.1(2) . . ?
Cs1 Cl1 Cs2 97.83(15) . . ?
Cs1 Cl1 Cs2 83.91(14) 2_545 . ?
Cr1 Cl1 Cs2 107.7(2) . 2 ?
Cs1 Cl1 Cs2 83.64(15) . 2 ?
Cs1 Cl1 Cs2 80.40(14) 2_545 2 ?
Cs2 Cl1 Cs2 148.69(19) . 2 ?
P1 S2 Cr1 88.8(3) . 3_676 ?
P1 S2 Cs1 158.7(4) . 3_676 ?
Cr1 S2 Cs1 100.0(2) 3_676 3_676 ?
P1 S2 Cs2 90.4(3) . 4_576 ?
Cr1 S2 Cs2 104.6(2) 3_676 4_576 ?
Cs1 S2 Cs2 105.81(16) 3_676 4_576 ?
P1 S2 Cs2 83.0(3) . 3_666 ?
Cr1 S2 Cs2 150.8(3) 3_676 3_666 ?
Cs1 S2 Cs2 79.95(14) 3_676 3_666 ?
Cs2 S2 Cs2 103.48(15) 4_576 3_666 ?
P1 S3 Cr1 86.3(3) . 3_676 ?
P1 S3 Cr1 85.4(3) . . ?
Cr1 S3 Cr1 97.1(3) 3_676 . ?
P1 S3 Cs2 101.8(3) . 2 ?
Cr1 S3 Cs2 154.4(3) 3_676 2 ?
Cr1 S3 Cs2 107.7(2) . 2 ?
Cr1 Cl2 Cs1 103.7(2) . 4_676 ?
Cr1 Cl2 Cs2 106.9(3) . . ?
Cs1 Cl2 Cs2 110.53(17) 4_676 . ?
Cr1 Cl2 Cs2 105.4(2) . 2_655 ?
Cs1 Cl2 Cs2 121.4(2) 4_676 2_655 ?
Cs2 Cl2 Cs2 107.89(17) . 2_655 ?
S4 P1 S2 115.4(4) . . ?
S4 P1 S1 113.4(4) . . ?
S2 P1 S1 111.2(5) . . ?
S4 P1 S3 112.2(5) . . ?
S2 P1 S3 100.9(4) . . ?
S1 P1 S3 102.4(4) . . ?
S4 P1 Cs2 87.7(3) . 3_666 ?
S2 P1 Cs2 67.4(3) . 3_666 ?
S1 P1 Cs2 69.3(3) . 3_666 ?
S3 P1 Cs2 160.1(4) . 3_666 ?
S4 P1 Cs1 61.2(3) . 2_545 ?
S2 P1 Cs1 155.7(3) . 2_545 ?
S1 P1 Cs1 56.7(2) . 2_545 ?
S3 P1 Cs1 102.4(3) . 2_545 ?
Cs2 P1 Cs1 88.27(13) 3_666 2_545 ?
S4 P1 Cs2 61.0(3) . 4_576 ?
S2 P1 Cs2 60.5(3) . 4_576 ?
S1 P1 Cs2 159.0(3) . 4_576 ?
S3 P1 Cs2 98.3(3) . 4_576 ?
Cs2 P1 Cs2 89.95(13) 3_666 4_576 ?
Cs1 P1 Cs2 122.23(18) 2_545 4_576 ?
P1 S4 Cs1 156.3(4) . 4_576 ?
P1 S4 Cs1 90.4(3) . 2_545 ?
Cs1 S4 Cs1 81.85(15) 4_576 2_545 ?
P1 S4 Cs2 90.7(3) . 4_576 ?
Cs1 S4 Cs2 97.37(17) 4_576 4_576 ?
Cs1 S4 Cs2 178.8(3) 2_545 4_576 ?
P1 S4 Cs2 91.3(3) . 2 ?
Cs1 S4 Cs2 107.7(2) 4_576 2 ?
Cs1 S4 Cs2 73.88(15) 2_545 2 ?
Cs2 S4 Cs2 105.58(19) 4_576 2 ?


# END of CIF
