#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-03-13 at 09:06:18
#  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                    2023-03-13T09:06:18-00:00
_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                   'Cl2 Cr Cs2 P S4'
_chemical_formula_weight                547.93

#----------------------------------------------------------------------------#
#                   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                          9.0454(10)
_cell_length_b                          8.9635(12)
_cell_length_c                          14.4056(16)
_cell_angle_alpha                       90
_cell_angle_beta                        102.705(9)
_cell_angle_gamma                       90
_cell_volume                            1139.4(2)
_cell_formula_units_Z                   4
_cell_measurement_temperature           97(2)
_cell_measurement_reflns_used           1521
_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           3.194
_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           8.578
_exptl_absorpt_correction_type          none

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             97(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             -0.094866
_diffrn_orient_matrix_ub_12             -0.059373
_diffrn_orient_matrix_ub_13             -0.004306
_diffrn_orient_matrix_ub_21             -0.061315
_diffrn_orient_matrix_ub_22             0.086028
_diffrn_orient_matrix_ub_23             -0.031767
_diffrn_orient_matrix_ub_31             0.009173
_diffrn_orient_matrix_ub_32             -0.038993
_diffrn_orient_matrix_ub_33             -0.06353
_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         0.1399
_diffrn_reflns_av_unetI/netI            0.2544
_diffrn_reflns_number                   3289
_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                3.24
_diffrn_reflns_theta_max                27.464
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.83
_diffrn_measured_fraction_theta_max
                                        0.781
_diffrn_reflns_Laue_measured_fraction_full
                                        0.83
_diffrn_reflns_Laue_measured_fraction_max
                                        0.781
_diffrn_reflns_point_group_measured_fraction_full
                                        0.83
_diffrn_reflns_point_group_measured_fraction_max
                                        0.781
_reflns_Friedel_coverage                0
_reflns_number_total                    2034
_reflns_number_gt                       915
_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)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2034
_refine_ls_number_parameters            91
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.1777
_refine_ls_R_factor_gt                  0.0602
_refine_ls_wR_factor_ref                0.1313
_refine_ls_wR_factor_gt                 0.1012
_refine_ls_goodness_of_fit_ref          0.866
_refine_ls_restrained_S_all             0.866
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.424
_refine_diff_density_min                -1.423
_refine_diff_density_rms                0.37

#----------------------------------------------------------------------------#
#                   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 0.33582(15) 0.02717(14) 0.10154(9) 0.0192(4) Uani 1 1 d . . . . .
Cs2 Cs 0.54129(15) 0.56684(14) 0.21384(9) 0.0201(4) Uani 1 1 d . . . . .
Cr1 Cr 0.5174(4) 0.1475(4) 0.4148(2) 0.0178(8) Uani 1 1 d . . . . .
Cl1 Cl 0.7110(5) 0.3040(5) 0.3888(3) 0.0178(12) Uani 1 1 d . . . . .
S1 S 0.4546(6) 0.3149(5) 0.5296(4) 0.0164(12) Uani 1 1 d . . . . .
S2 S 0.3197(6) -0.0074(5) 0.4586(4) 0.0162(13) Uani 1 1 d . . . . .
Cl2 Cl 0.3353(6) 0.2536(5) 0.2892(3) 0.0214(13) Uani 1 1 d . . . . .
S3 S 0.4101(6) 0.0471(6) 0.6839(4) 0.0167(12) Uani 1 1 d . . . . .
S4 S 0.1040(6) 0.2282(6) 0.5570(4) 0.0223(14) Uani 1 1 d . . . . .
P1 P 0.3112(6) 0.1576(6) 0.5624(4) 0.0165(13) 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 3.380(5) . ?
Cs1 Cl1 3.382(5) 4_565 ?
Cs1 S4 3.434(5) 4_665 ?
Cs1 S1 3.451(5) 2_545 ?
Cs1 Cl2 3.459(5) 2_545 ?
Cs1 S3 3.486(6) 3_656 ?
Cs1 S4 3.638(5) 2_545 ?
Cs1 S1 3.660(5) 4_565 ?
Cs1 P1 4.116(5) 2_545 ?
Cs1 Cs1 4.630(2) 3_655 ?
Cs1 Cs2 4.6663(18) 1_545 ?
Cs1 Cs2 4.7776(18) 2_545 ?
Cs2 Cl1 3.544(5) . ?
Cs2 S4 3.604(5) 4_665 ?
Cs2 S3 3.604(5) 4_665 ?
Cs2 Cl1 3.630(5) 2_655 ?
Cs2 Cl2 3.664(5) . ?
Cs2 S2 3.703(6) 2 ?
Cs2 S3 3.748(5) 3_666 ?
Cs2 Cl2 3.787(5) 2 ?
Cs2 S1 3.837(5) 3_666 ?
Cs2 P1 4.047(6) 3_666 ?
Cs2 S4 4.097(6) 2 ?
Cs2 P1 4.136(5) 4_665 ?
Cr1 Cl1 2.338(6) . ?
Cr1 Cl2 2.362(6) . ?
Cr1 S1 2.392(6) . ?
Cr1 S2 2.428(6) 3_656 ?
Cr1 S3 2.430(6) 3_656 ?
Cr1 S2 2.454(6) . ?
S1 P1 2.040(7) . ?
S2 P1 2.117(7) . ?
S3 P1 2.039(8) . ?
S4 P1 1.963(7) . ?

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 113.39(12) . 4_565 ?
Cl2 Cs1 S4 83.77(13) . 4_665 ?
Cl1 Cs1 S4 69.72(13) 4_565 4_665 ?
Cl2 Cs1 S1 129.35(12) . 2_545 ?
Cl1 Cs1 S1 71.85(12) 4_565 2_545 ?
S4 Cs1 S1 137.20(13) 4_665 2_545 ?
Cl2 Cs1 Cl2 88.98(6) . 2_545 ?
Cl1 Cs1 Cl2 129.52(13) 4_565 2_545 ?
S4 Cs1 Cl2 160.61(14) 4_665 2_545 ?
S1 Cs1 Cl2 59.69(12) 2_545 2_545 ?
Cl2 Cs1 S3 61.48(12) . 3_656 ?
Cl1 Cs1 S3 155.85(12) 4_565 3_656 ?
S4 Cs1 S3 86.14(13) 4_665 3_656 ?
S1 Cs1 S3 130.85(12) 2_545 3_656 ?
Cl2 Cs1 S3 74.61(12) 2_545 3_656 ?
Cl2 Cs1 S4 166.06(13) . 2_545 ?
Cl1 Cs1 S4 80.05(12) 4_565 2_545 ?
S4 Cs1 S4 98.26(11) 4_665 2_545 ?
S1 Cs1 S4 56.71(12) 2_545 2_545 ?
Cl2 Cs1 S4 84.67(12) 2_545 2_545 ?
S3 Cs1 S4 104.78(13) 3_656 2_545 ?
Cl2 Cs1 S1 80.05(12) . 4_565 ?
Cl1 Cs1 S1 57.62(11) 4_565 4_565 ?
S4 Cs1 S1 111.13(13) 4_665 4_565 ?
S1 Cs1 S1 60.14(14) 2_545 4_565 ?
Cl2 Cs1 S1 85.13(12) 2_545 4_565 ?
S3 Cs1 S1 136.15(11) 3_656 4_565 ?
S4 Cs1 S1 111.65(13) 2_545 4_565 ?
Cl2 Cs1 P1 152.23(12) . 2_545 ?
Cl1 Cs1 P1 80.73(11) 4_565 2_545 ?
S4 Cs1 P1 123.99(12) 4_665 2_545 ?
S1 Cs1 P1 29.65(11) 2_545 2_545 ?
Cl2 Cs1 P1 64.53(11) 2_545 2_545 ?
S3 Cs1 P1 114.94(12) 3_656 2_545 ?
S4 Cs1 P1 28.49(11) 2_545 2_545 ?
S1 Cs1 P1 89.06(11) 4_565 2_545 ?
Cl2 Cs1 Cs1 133.01(10) . 3_655 ?
Cl1 Cs1 Cs1 66.87(8) 4_565 3_655 ?
S4 Cs1 Cs1 51.04(9) 4_665 3_655 ?
S1 Cs1 Cs1 96.48(9) 2_545 3_655 ?
Cl2 Cs1 Cs1 128.80(9) 2_545 3_655 ?
S3 Cs1 Cs1 98.66(9) 3_656 3_655 ?
S4 Cs1 Cs1 47.22(8) 2_545 3_655 ?
S1 Cs1 Cs1 123.86(9) 4_565 3_655 ?
P1 Cs1 Cs1 73.98(8) 2_545 3_655 ?
Cl2 Cs1 Cs2 108.91(9) . 1_545 ?
Cl1 Cs1 Cs2 137.57(8) 4_565 1_545 ?
S4 Cs1 Cs2 112.68(10) 4_665 1_545 ?
S1 Cs1 Cs2 84.23(9) 2_545 1_545 ?
Cl2 Cs1 Cs2 53.07(9) 2_545 1_545 ?
S3 Cs1 Cs2 52.34(9) 3_656 1_545 ?
S4 Cs1 Cs2 57.53(10) 2_545 1_545 ?
S1 Cs1 Cs2 135.95(8) 4_565 1_545 ?
P1 Cs1 Cs2 62.67(8) 2_545 1_545 ?
Cs1 Cs1 Cs2 82.19(4) 3_655 1_545 ?
Cl2 Cs1 Cs2 51.95(9) . 2_545 ?
Cl1 Cs1 Cs2 109.53(8) 4_565 2_545 ?
S4 Cs1 Cs2 132.60(9) 4_665 2_545 ?
S1 Cs1 Cs2 78.18(8) 2_545 2_545 ?
Cl2 Cs1 Cs2 49.72(8) 2_545 2_545 ?
S3 Cs1 Cs2 86.15(8) 3_656 2_545 ?
S4 Cs1 Cs2 128.89(9) 2_545 2_545 ?
S1 Cs1 Cs2 52.06(8) 4_565 2_545 ?
P1 Cs1 Cs2 101.49(8) 2_545 2_545 ?
Cs1 Cs1 Cs2 174.43(5) 3_655 2_545 ?
Cs2 Cs1 Cs2 98.71(3) 1_545 2_545 ?
Cl1 Cs2 S4 81.65(13) . 4_665 ?
Cl1 Cs2 S3 68.22(11) . 4_665 ?
S4 Cs2 S3 55.91(12) 4_665 4_665 ?
Cl1 Cs2 Cl1 117.98(6) . 2_655 ?
S4 Cs2 Cl1 88.73(11) 4_665 2_655 ?
S3 Cs2 Cl1 56.42(11) 4_665 2_655 ?
Cl1 Cs2 Cl2 56.55(12) . . ?
S4 Cs2 Cl2 77.51(11) 4_665 . ?
S3 Cs2 Cl2 111.25(12) 4_665 . ?
Cl1 Cs2 Cl2 165.67(11) 2_655 . ?
Cl1 Cs2 S2 122.54(11) . 2 ?
S4 Cs2 S2 71.61(12) 4_665 2 ?
S3 Cs2 S2 124.87(11) 4_665 2 ?
Cl1 Cs2 S2 111.36(11) 2_655 2 ?
Cl2 Cs2 S2 68.28(11) . 2 ?
Cl1 Cs2 S3 109.84(12) . 3_666 ?
S4 Cs2 S3 154.52(11) 4_665 3_666 ?
S3 Cs2 S3 106.08(9) 4_665 3_666 ?
Cl1 Cs2 S3 65.79(10) 2_655 3_666 ?
Cl2 Cs2 S3 127.92(11) . 3_666 ?
S2 Cs2 S3 116.07(12) 2 3_666 ?
Cl1 Cs2 Cl2 123.36(11) . 2 ?
S4 Cs2 Cl2 125.62(12) 4_665 2 ?
S3 Cs2 Cl2 167.90(11) 4_665 2 ?
Cl1 Cs2 Cl2 111.76(11) 2_655 2 ?
Cl2 Cs2 Cl2 80.06(6) . 2 ?
S2 Cs2 Cl2 54.09(11) 2 2 ?
S3 Cs2 Cl2 67.91(11) 3_666 2 ?
Cl1 Cs2 S1 65.67(11) . 3_666 ?
S4 Cs2 S1 146.86(12) 4_665 3_666 ?
S3 Cs2 S1 112.35(12) 4_665 3_666 ?
Cl1 Cs2 S1 110.75(11) 2_655 3_666 ?
Cl2 Cs2 S1 79.89(11) . 3_666 ?
S2 Cs2 S1 121.08(11) 2 3_666 ?
S3 Cs2 S1 52.48(11) 3_666 3_666 ?
Cl2 Cs2 S1 72.96(11) 2 3_666 ?
Cl1 Cs2 P1 79.87(11) . 3_666 ?
S4 Cs2 P1 151.35(12) 4_665 3_666 ?
S3 Cs2 P1 96.69(12) 4_665 3_666 ?
Cl1 Cs2 P1 80.92(11) 2_655 3_666 ?
Cl2 Cs2 P1 109.39(11) . 3_666 ?
S2 Cs2 P1 137.03(11) 2 3_666 ?
S3 Cs2 P1 30.01(11) 3_666 3_666 ?
Cl2 Cs2 P1 82.96(11) 2 3_666 ?
S1 Cs2 P1 29.84(10) 3_666 3_666 ?
Cl1 Cs2 S4 155.51(11) . 2 ?
S4 Cs2 S4 73.96(14) 4_665 2 ?
S3 Cs2 S4 95.61(11) 4_665 2 ?
Cl1 Cs2 S4 60.19(11) 2_655 2 ?
Cl2 Cs2 S4 118.36(11) . 2 ?
S2 Cs2 S4 51.22(10) 2 2 ?
S3 Cs2 S4 91.92(11) 3_666 2 ?
Cl2 Cs2 S4 74.56(11) 2 2 ?
S1 Cs2 S4 138.82(11) 3_666 2 ?
P1 Cs2 S4 121.56(11) 3_666 2 ?
Cl1 Cs2 P1 80.68(11) . 4_665 ?
S4 Cs2 P1 28.33(11) 4_665 4_665 ?
S3 Cs2 P1 29.53(11) 4_665 4_665 ?
Cl1 Cs2 P1 65.24(10) 2_655 4_665 ?
Cl2 Cs2 P1 100.43(11) . 4_665 ?
S2 Cs2 P1 95.42(11) 2 4_665 ?
S3 Cs2 P1 128.63(11) 3_666 4_665 ?
Cl2 Cs2 P1 147.42(12) 2 4_665 ?
S1 Cs2 P1 139.51(12) 3_666 4_665 ?
P1 Cs2 P1 125.97(6) 3_666 4_665 ?
S4 Cs2 P1 76.84(11) 2 4_665 ?
Cl1 Cr1 Cl2 93.2(2) . . ?
Cl1 Cr1 S1 92.0(2) . . ?
Cl2 Cr1 S1 92.6(2) . . ?
Cl1 Cr1 S2 94.5(2) . 3_656 ?
Cl2 Cr1 S2 171.7(2) . 3_656 ?
S1 Cr1 S2 90.1(2) . 3_656 ?
Cl1 Cr1 S3 91.64(19) . 3_656 ?
Cl2 Cr1 S3 94.2(2) . 3_656 ?
S1 Cr1 S3 172.1(2) . 3_656 ?
S2 Cr1 S3 82.58(19) 3_656 3_656 ?
Cl1 Cr1 S2 174.2(2) . . ?
Cl2 Cr1 S2 90.0(2) . . ?
S1 Cr1 S2 83.10(19) . . ?
S2 Cr1 S2 82.5(2) 3_656 . ?
S3 Cr1 S2 92.86(19) 3_656 . ?
Cr1 Cl1 Cs1 103.64(17) . 4_666 ?
Cr1 Cl1 Cs2 106.86(19) . . ?
Cs1 Cl1 Cs2 110.66(13) 4_666 . ?
Cr1 Cl1 Cs2 105.39(17) . 2_645 ?
Cs1 Cl1 Cs2 121.22(15) 4_666 2_645 ?
Cs2 Cl1 Cs2 108.02(12) . 2_645 ?
P1 S1 Cr1 89.2(2) . . ?
P1 S1 Cs1 93.5(2) . 2 ?
Cr1 S1 Cs1 103.59(19) . 2 ?
P1 S1 Cs1 144.0(3) . 4_666 ?
Cr1 S1 Cs1 94.94(16) . 4_666 ?
Cs1 S1 Cs1 119.86(14) 2 4_666 ?
P1 S1 Cs2 80.8(2) . 3_666 ?
Cr1 S1 Cs2 152.4(2) . 3_666 ?
Cs1 S1 Cs2 102.70(12) 2 3_666 ?
Cs1 S1 Cs2 79.14(11) 4_666 3_666 ?
P1 S2 Cr1 86.6(3) . 3_656 ?
P1 S2 Cr1 85.9(2) . . ?
Cr1 S2 Cr1 97.5(2) 3_656 . ?
P1 S2 Cs2 100.6(2) . 2_545 ?
Cr1 S2 Cs2 153.8(2) 3_656 2_545 ?
Cr1 S2 Cs2 108.10(18) . 2_545 ?
Cr1 Cl2 Cs1 104.34(17) . . ?
Cr1 Cl2 Cs1 104.06(18) . 2 ?
Cs1 Cl2 Cs1 150.35(18) . 2 ?
Cr1 Cl2 Cs2 102.77(19) . . ?
Cs1 Cl2 Cs2 97.65(12) . . ?
Cs1 Cl2 Cs2 84.20(11) 2 . ?
Cr1 Cl2 Cs2 107.74(17) . 2_545 ?
Cs1 Cl2 Cs2 83.40(11) . 2_545 ?
Cs1 Cl2 Cs2 80.04(11) 2 2_545 ?
Cs2 Cl2 Cs2 148.22(16) . 2_545 ?
P1 S3 Cr1 88.3(2) . 3_656 ?
P1 S3 Cs1 159.0(3) . 3_656 ?
Cr1 S3 Cs1 99.87(18) 3_656 3_656 ?
P1 S3 Cs2 89.8(2) . 4_566 ?
Cr1 S3 Cs2 104.04(18) 3_656 4_566 ?
Cs1 S3 Cs2 106.67(13) 3_656 4_566 ?
P1 S3 Cs2 83.1(2) . 3_666 ?
Cr1 S3 Cs2 150.36(19) 3_656 3_666 ?
Cs1 S3 Cs2 80.25(11) 3_656 3_666 ?
Cs2 S3 Cs2 104.26(12) 4_566 3_666 ?
P1 S4 Cs1 154.9(3) . 4_566 ?
P1 S4 Cs2 91.1(2) . 4_566 ?
Cs1 S4 Cs2 97.83(12) 4_566 4_566 ?
P1 S4 Cs1 89.4(2) . 2 ?
Cs1 S4 Cs1 81.74(11) 4_566 2 ?
Cs2 S4 Cs1 179.53(17) 4_566 2 ?
P1 S4 Cs2 91.6(2) . 2_545 ?
Cs1 S4 Cs2 108.16(15) 4_566 2_545 ?
Cs2 S4 Cs2 106.04(14) 4_566 2_545 ?
Cs1 S4 Cs2 73.95(10) 2 2_545 ?
S4 P1 S3 115.2(3) . . ?
S4 P1 S1 114.7(3) . . ?
S3 P1 S1 110.7(3) . . ?
S4 P1 S2 112.3(3) . . ?
S3 P1 S2 101.0(3) . . ?
S1 P1 S2 101.3(3) . . ?
S4 P1 Cs2 88.8(2) . 3_666 ?
S3 P1 Cs2 66.9(2) . 3_666 ?
S1 P1 Cs2 69.4(2) . 3_666 ?
S2 P1 Cs2 158.8(3) . 3_666 ?
S4 P1 Cs1 62.1(2) . 2 ?
S3 P1 Cs1 155.4(3) . 2 ?
S1 P1 Cs1 56.81(19) . 2 ?
S2 P1 Cs1 102.4(2) . 2 ?
Cs2 P1 Cs1 88.51(10) 3_666 2 ?
S4 P1 Cs2 60.6(2) . 4_566 ?
S3 P1 Cs2 60.62(19) . 4_566 ?
S1 P1 Cs2 159.6(3) . 4_566 ?
S2 P1 Cs2 98.6(2) . 4_566 ?
Cs2 P1 Cs2 90.36(10) 3_666 4_566 ?
Cs1 P1 Cs2 122.71(13) 2 4_566 ?


# END of CIF
