#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-03-13 at 13:52:34
#  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                    2023-03-13T13:52:34-00:00
_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                          9.0500(12)
_cell_length_b                          8.9816(14)
_cell_length_c                          14.4484(19)
_cell_angle_alpha                       90
_cell_angle_beta                        102.693(12)
_cell_angle_gamma                       90
_cell_volume                            1145.7(3)
_cell_formula_units_Z                   2
_cell_measurement_temperature           173(2)
_cell_measurement_reflns_used           1273
_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           3.177
_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           8.531
_exptl_absorpt_correction_type          none

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             173(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             -0.03794
_diffrn_orient_matrix_ub_12             -0.102369
_diffrn_orient_matrix_ub_13             -0.019477
_diffrn_orient_matrix_ub_21             0.091833
_diffrn_orient_matrix_ub_22             -0.043716
_diffrn_orient_matrix_ub_23             0.042687
_diffrn_orient_matrix_ub_31             -0.054372
_diffrn_orient_matrix_ub_32             -0.002402
_diffrn_orient_matrix_ub_33             0.053214
_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         0.1534
_diffrn_reflns_av_unetI/netI            0.2739
_diffrn_reflns_number                   2867
_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                3.236
_diffrn_reflns_theta_max                27.473
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.782
_diffrn_measured_fraction_theta_max
                                        0.728
_diffrn_reflns_Laue_measured_fraction_full
                                        0.782
_diffrn_reflns_Laue_measured_fraction_max
                                        0.728
_diffrn_reflns_point_group_measured_fraction_full
                                        0.782
_diffrn_reflns_point_group_measured_fraction_max
                                        0.728
_reflns_Friedel_coverage                0
_reflns_number_total                    1910
_reflns_number_gt                       758
_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)+(0.0453P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                1910
_refine_ls_number_parameters            91
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.1976
_refine_ls_R_factor_gt                  0.0623
_refine_ls_wR_factor_ref                0.1636
_refine_ls_wR_factor_gt                 0.1204
_refine_ls_goodness_of_fit_ref          0.869
_refine_ls_restrained_S_all             0.869
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.722
_refine_diff_density_min                -1.534
_refine_diff_density_rms                0.401

#----------------------------------------------------------------------------#
#                   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 0.8361(2) 0.52713(17) 0.60163(12) 0.0259(5) Uani 1 1 d . . . . .
Cs2 Cs 0.5420(2) 0.43422(17) 0.21438(12) 0.0280(5) Uani 1 1 d . . . . .
Cr1 Cr 0.5175(4) 0.8531(4) 0.4148(3) 0.0178(10) Uani 1 1 d . . . . .
Cl1 Cl 0.7108(7) 0.6964(6) 0.3891(4) 0.0268(17) Uani 1 1 d . . . . .
Cl2 Cl 0.3356(7) 0.7475(6) 0.2885(4) 0.0225(15) Uani 1 1 d . . . . .
S1 S 0.4095(8) 0.9539(6) 0.6834(4) 0.0229(15) Uani 1 1 d . . . . .
S2 S 0.3186(7) 1.0058(6) 0.4585(4) 0.0200(15) Uani 1 1 d . . . . .
S3 S 0.4545(7) 0.6854(7) 0.5294(4) 0.0205(15) Uani 1 1 d . . . . .
P1 P 0.3116(8) 0.8434(7) 0.5626(5) 0.0215(17) Uani 1 1 d . . . . .
S4 S 0.1053(8) 0.7719(7) 0.5575(6) 0.0336(19) 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 Cl2 3.375(6) 4_676 ?
Cs1 Cl1 3.390(7) . ?
Cs1 S4 3.444(6) 1_655 ?
Cs1 S3 3.457(7) 3_666 ?
Cs1 Cl2 3.479(6) 3_666 ?
Cs1 S1 3.498(7) 2_646 ?
Cs1 S4 3.650(7) 3_666 ?
Cs1 S3 3.668(7) . ?
Cs1 P1 4.135(7) 3_666 ?
Cs1 Cs1 4.636(3) 3_766 ?
Cs1 Cs2 4.687(2) 4_666 ?
Cs1 Cs2 4.785(2) 3_666 ?
Cs2 Cl1 3.543(7) . ?
Cs2 S1 3.595(7) 4_675 ?
Cs2 S4 3.606(7) 4_675 ?
Cs2 Cl1 3.643(6) 2_645 ?
Cs2 Cl2 3.665(6) . ?
Cs2 S2 3.704(7) 2_545 ?
Cs2 S1 3.774(6) 3_666 ?
Cs2 Cl2 3.799(6) 2_545 ?
Cs2 S3 3.849(6) 3_666 ?
Cs2 P1 4.059(7) 3_666 ?
Cs2 S4 4.127(8) 2_545 ?
Cs2 P1 4.135(6) 4_675 ?
Cr1 Cl1 2.338(7) . ?
Cr1 Cl2 2.370(8) . ?
Cr1 S3 2.397(7) . ?
Cr1 S1 2.422(7) 3_676 ?
Cr1 S2 2.443(8) 3_676 ?
Cr1 S2 2.453(7) . ?
S1 P1 2.034(9) . ?
S2 P1 2.106(9) . ?
S3 P1 2.047(9) . ?
P1 S4 1.961(9) . ?

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 Cs1 Cl1 113.37(15) 4_676 . ?
Cl2 Cs1 S4 83.70(15) 4_676 1_655 ?
Cl1 Cs1 S4 69.85(18) . 1_655 ?
Cl2 Cs1 S3 129.39(15) 4_676 3_666 ?
Cl1 Cs1 S3 71.89(15) . 3_666 ?
S4 Cs1 S3 137.32(17) 1_655 3_666 ?
Cl2 Cs1 Cl2 88.92(7) 4_676 3_666 ?
Cl1 Cs1 Cl2 129.58(16) . 3_666 ?
S4 Cs1 Cl2 160.44(18) 1_655 3_666 ?
S3 Cs1 Cl2 59.74(15) 3_666 3_666 ?
Cl2 Cs1 S1 61.23(14) 4_676 2_646 ?
Cl1 Cs1 S1 155.82(15) . 2_646 ?
S4 Cs1 S1 85.98(17) 1_655 2_646 ?
S3 Cs1 S1 130.94(15) 3_666 2_646 ?
Cl2 Cs1 S1 74.60(15) 3_666 2_646 ?
Cl2 Cs1 S4 166.23(18) 4_676 3_666 ?
Cl1 Cs1 S4 79.94(16) . 3_666 ?
S4 Cs1 S4 98.42(14) 1_655 3_666 ?
S3 Cs1 S4 56.44(15) 3_666 3_666 ?
Cl2 Cs1 S4 84.67(14) 3_666 3_666 ?
S1 Cs1 S4 105.22(17) 2_646 3_666 ?
Cl2 Cs1 S3 80.14(15) 4_676 . ?
Cl1 Cs1 S3 57.44(14) . . ?
S4 Cs1 S3 111.10(16) 1_655 . ?
S3 Cs1 S3 60.20(17) 3_666 . ?
Cl2 Cs1 S3 85.28(14) 3_666 . ?
S1 Cs1 S3 136.10(14) 2_646 . ?
S4 Cs1 S3 111.36(17) 3_666 . ?
Cl2 Cs1 P1 152.22(14) 4_676 3_666 ?
Cl1 Cs1 P1 80.76(14) . 3_666 ?
S4 Cs1 P1 124.07(15) 1_655 3_666 ?
S3 Cs1 P1 29.59(14) 3_666 3_666 ?
Cl2 Cs1 P1 64.59(13) 3_666 3_666 ?
S1 Cs1 P1 115.15(14) 2_646 3_666 ?
S4 Cs1 P1 28.31(13) 3_666 3_666 ?
S3 Cs1 P1 89.04(14) . 3_666 ?
Cl2 Cs1 Cs1 133.08(12) 4_676 3_766 ?
Cl1 Cs1 Cs1 66.83(10) . 3_766 ?
S4 Cs1 Cs1 51.14(11) 1_655 3_766 ?
S3 Cs1 Cs1 96.37(11) 3_666 3_766 ?
Cl2 Cs1 Cs1 128.81(11) 3_666 3_766 ?
S1 Cs1 Cs1 98.89(11) 2_646 3_766 ?
S4 Cs1 Cs1 47.28(10) 3_666 3_766 ?
S3 Cs1 Cs1 123.64(11) . 3_766 ?
P1 Cs1 Cs1 73.92(9) 3_666 3_766 ?
Cl2 Cs1 Cs2 108.81(11) 4_676 4_666 ?
Cl1 Cs1 Cs2 137.69(11) . 4_666 ?
S4 Cs1 Cs2 112.66(14) 1_655 4_666 ?
S3 Cs1 Cs2 84.18(11) 3_666 4_666 ?
Cl2 Cs1 Cs2 52.99(10) 3_666 4_666 ?
S1 Cs1 Cs2 52.50(10) 2_646 4_666 ?
S4 Cs1 Cs2 57.76(13) 3_666 4_666 ?
S3 Cs1 Cs2 136.01(10) . 4_666 ?
P1 Cs1 Cs2 62.72(10) 3_666 4_666 ?
Cs1 Cs1 Cs2 82.31(5) 3_766 4_666 ?
Cl2 Cs1 Cs2 52.08(11) 4_676 3_666 ?
Cl1 Cs1 Cs2 109.45(11) . 3_666 ?
S4 Cs1 Cs2 132.68(11) 1_655 3_666 ?
S3 Cs1 Cs2 78.08(10) 3_666 3_666 ?
Cl2 Cs1 Cs2 49.63(10) 3_666 3_666 ?
S1 Cs1 Cs2 86.10(10) 2_646 3_666 ?
S4 Cs1 Cs2 128.63(11) 3_666 3_666 ?
S3 Cs1 Cs2 52.16(9) . 3_666 ?
P1 Cs1 Cs2 101.35(9) 3_666 3_666 ?
Cs1 Cs1 Cs2 174.21(7) 3_766 3_666 ?
Cs2 Cs1 Cs2 98.59(4) 4_666 3_666 ?
Cl1 Cs2 S1 68.73(14) . 4_675 ?
Cl1 Cs2 S4 81.86(17) . 4_675 ?
S1 Cs2 S4 55.83(15) 4_675 4_675 ?
Cl1 Cs2 Cl1 118.34(8) . 2_645 ?
S1 Cs2 Cl1 56.26(13) 4_675 2_645 ?
S4 Cs2 Cl1 88.55(14) 4_675 2_645 ?
Cl1 Cs2 Cl2 56.58(14) . . ?
S1 Cs2 Cl2 111.51(14) 4_675 . ?
S4 Cs2 Cl2 77.48(13) 4_675 . ?
Cl1 Cs2 Cl2 165.57(13) 2_645 . ?
Cl1 Cs2 S2 122.89(14) . 2_545 ?
S1 Cs2 S2 124.74(14) 4_675 2_545 ?
S4 Cs2 S2 71.77(15) 4_675 2_545 ?
Cl1 Cs2 S2 110.76(15) 2_645 2_545 ?
Cl2 Cs2 S2 68.51(14) . 2_545 ?
Cl1 Cs2 S1 109.89(14) . 3_666 ?
S1 Cs2 S1 106.01(11) 4_675 3_666 ?
S4 Cs2 S1 154.34(14) 4_675 3_666 ?
Cl1 Cs2 S1 65.79(13) 2_645 3_666 ?
Cl2 Cs2 S1 128.15(13) . 3_666 ?
S2 Cs2 S1 115.69(14) 2_545 3_666 ?
Cl1 Cs2 Cl2 123.16(13) . 2_545 ?
S1 Cs2 Cl2 167.59(14) 4_675 2_545 ?
S4 Cs2 Cl2 125.65(16) 4_675 2_545 ?
Cl1 Cs2 Cl2 111.63(13) 2_645 2_545 ?
Cl2 Cs2 Cl2 80.04(7) . 2_545 ?
S2 Cs2 Cl2 53.98(13) 2_545 2_545 ?
S1 Cs2 Cl2 67.87(14) 3_666 2_545 ?
Cl1 Cs2 S3 65.73(14) . 3_666 ?
S1 Cs2 S3 112.68(15) 4_675 3_666 ?
S4 Cs2 S3 147.16(16) 4_675 3_666 ?
Cl1 Cs2 S3 110.80(14) 2_645 3_666 ?
Cl2 Cs2 S3 80.22(13) . 3_666 ?
S2 Cs2 S3 121.11(13) 2_545 3_666 ?
S1 Cs2 S3 52.41(13) 3_666 3_666 ?
Cl2 Cs2 S3 72.81(14) 2_545 3_666 ?
Cl1 Cs2 P1 80.11(14) . 3_666 ?
S1 Cs2 P1 96.95(14) 4_675 3_666 ?
S4 Cs2 P1 151.58(16) 4_675 3_666 ?
Cl1 Cs2 P1 80.96(13) 2_645 3_666 ?
Cl2 Cs2 P1 109.75(13) . 3_666 ?
S2 Cs2 P1 136.65(14) 2_545 3_666 ?
S1 Cs2 P1 29.81(13) 3_666 3_666 ?
Cl2 Cs2 P1 82.72(13) 2_545 3_666 ?
S3 Cs2 P1 29.85(13) 3_666 3_666 ?
Cl1 Cs2 S4 155.70(14) . 2_545 ?
S1 Cs2 S4 95.42(14) 4_675 2_545 ?
S4 Cs2 S4 73.91(18) 4_675 2_545 ?
Cl1 Cs2 S4 60.08(14) 2_645 2_545 ?
Cl2 Cs2 S4 118.07(14) . 2_545 ?
S2 Cs2 S4 50.73(13) 2_545 2_545 ?
S1 Cs2 S4 91.81(13) 3_666 2_545 ?
Cl2 Cs2 S4 74.45(13) 2_545 2_545 ?
S3 Cs2 S4 138.56(14) 3_666 2_545 ?
P1 Cs2 S4 121.29(14) 3_666 2_545 ?
Cl1 Cs2 P1 81.06(13) . 4_675 ?
S1 Cs2 P1 29.46(14) 4_675 4_675 ?
S4 Cs2 P1 28.30(14) 4_675 4_675 ?
Cl1 Cs2 P1 65.08(13) 2_645 4_675 ?
Cl2 Cs2 P1 100.50(13) . 4_675 ?
S2 Cs2 P1 95.39(13) 2_545 4_675 ?
S1 Cs2 P1 128.49(14) 3_666 4_675 ?
Cl2 Cs2 P1 147.31(14) 2_545 4_675 ?
S3 Cs2 P1 139.81(15) 3_666 4_675 ?
P1 Cs2 P1 126.15(8) 3_666 4_675 ?
S4 Cs2 P1 76.75(13) 2_545 4_675 ?
Cl1 Cr1 Cl2 93.1(3) . . ?
Cl1 Cr1 S3 91.8(2) . . ?
Cl2 Cr1 S3 92.9(2) . . ?
Cl1 Cr1 S1 91.6(2) . 3_676 ?
Cl2 Cr1 S1 93.9(3) . 3_676 ?
S3 Cr1 S1 172.2(3) . 3_676 ?
Cl1 Cr1 S2 94.5(3) . 3_676 ?
Cl2 Cr1 S2 171.6(3) . 3_676 ?
S3 Cr1 S2 90.3(2) . 3_676 ?
S1 Cr1 S2 82.5(2) 3_676 3_676 ?
Cl1 Cr1 S2 173.9(3) . . ?
Cl2 Cr1 S2 89.8(2) . . ?
S3 Cr1 S2 82.8(2) . . ?
S1 Cr1 S2 93.5(2) 3_676 . ?
S2 Cr1 S2 82.9(3) 3_676 . ?
Cr1 Cl1 Cs1 103.8(2) . . ?
Cr1 Cl1 Cs2 107.0(2) . . ?
Cs1 Cl1 Cs2 110.69(16) . . ?
Cr1 Cl1 Cs2 105.1(2) . 2_655 ?
Cs1 Cl1 Cs2 121.42(19) . 2_655 ?
Cs2 Cl1 Cs2 107.74(15) . 2_655 ?
Cr1 Cl2 Cs1 104.7(2) . 4_575 ?
Cr1 Cl2 Cs1 103.7(2) . 3_666 ?
Cs1 Cl2 Cs1 150.4(2) 4_575 3_666 ?
Cr1 Cl2 Cs2 102.7(2) . . ?
Cs1 Cl2 Cs2 97.84(14) 4_575 . ?
Cs1 Cl2 Cs2 84.06(13) 3_666 . ?
Cr1 Cl2 Cs2 107.6(2) . 2 ?
Cs1 Cl2 Cs2 83.43(14) 4_575 2 ?
Cs1 Cl2 Cs2 80.04(12) 3_666 2 ?
Cs2 Cl2 Cs2 148.30(19) . 2 ?
P1 S1 Cr1 88.3(3) . 3_676 ?
P1 S1 Cs1 158.6(3) . 2_656 ?
Cr1 S1 Cs1 100.0(2) 3_676 2_656 ?
P1 S1 Cs2 90.2(3) . 4_576 ?
Cr1 S1 Cs2 104.6(2) 3_676 4_576 ?
Cs1 S1 Cs2 106.47(15) 2_656 4_576 ?
P1 S1 Cs2 82.9(2) . 3_666 ?
Cr1 S1 Cs2 150.1(2) 3_676 3_666 ?
Cs1 S1 Cs2 80.16(14) 2_656 3_666 ?
Cs2 S1 Cs2 103.92(14) 4_576 3_666 ?
P1 S2 Cr1 86.1(3) . 3_676 ?
P1 S2 Cr1 86.3(3) . . ?
Cr1 S2 Cr1 97.1(3) 3_676 . ?
P1 S2 Cs2 101.6(3) . 2 ?
Cr1 S2 Cs2 153.6(2) 3_676 2 ?
Cr1 S2 Cs2 108.5(2) . 2 ?
P1 S3 Cr1 89.1(3) . . ?
P1 S3 Cs1 93.9(3) . 3_666 ?
Cr1 S3 Cs1 103.7(2) . 3_666 ?
P1 S3 Cs1 143.7(3) . . ?
Cr1 S3 Cs1 95.1(2) . . ?
Cs1 S3 Cs1 119.80(17) 3_666 . ?
P1 S3 Cs2 80.8(3) . 3_666 ?
Cr1 S3 Cs2 152.5(3) . 3_666 ?
Cs1 S3 Cs2 102.52(14) 3_666 3_666 ?
Cs1 S3 Cs2 79.03(13) . 3_666 ?
S4 P1 S1 115.1(4) . . ?
S4 P1 S3 114.2(4) . . ?
S1 P1 S3 111.2(4) . . ?
S4 P1 S2 112.2(4) . . ?
S1 P1 S2 101.5(4) . . ?
S3 P1 S2 101.1(3) . . ?
S4 P1 Cs2 88.3(3) . 3_666 ?
S1 P1 Cs2 67.3(2) . 3_666 ?
S3 P1 Cs2 69.4(2) . 3_666 ?
S2 P1 Cs2 159.5(3) . 3_666 ?
S4 P1 Cs2 60.7(3) . 4_576 ?
S1 P1 Cs2 60.4(2) . 4_576 ?
S3 P1 Cs2 159.4(3) . 4_576 ?
S2 P1 Cs2 99.1(3) . 4_576 ?
Cs2 P1 Cs2 90.20(12) 3_666 4_576 ?
S4 P1 Cs1 61.9(3) . 3_666 ?
S1 P1 Cs1 155.5(3) . 3_666 ?
S3 P1 Cs1 56.5(2) . 3_666 ?
S2 P1 Cs1 101.8(3) . 3_666 ?
Cs2 P1 Cs1 88.23(13) 3_666 3_666 ?
Cs2 P1 Cs1 122.62(16) 4_576 3_666 ?
P1 S4 Cs1 155.3(4) . 1_455 ?
P1 S4 Cs2 91.0(3) . 4_576 ?
Cs1 S4 Cs2 97.73(16) 1_455 4_576 ?
P1 S4 Cs1 89.7(3) . 3_666 ?
Cs1 S4 Cs1 81.58(14) 1_455 3_666 ?
Cs2 S4 Cs1 179.2(2) 4_576 3_666 ?
P1 S4 Cs2 91.5(3) . 2 ?
Cs1 S4 Cs2 107.9(2) 1_455 2 ?
Cs2 S4 Cs2 106.09(18) 4_576 2 ?
Cs1 S4 Cs2 73.83(14) 3_666 2 ?


# END of CIF
