#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-12-13 at 15:15:17
#  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            2022-12-13
_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                    2022-12-13T15:15:17-00:00
_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                          9.0698(4)
_cell_length_b                          9.0116(2)
_cell_length_c                          14.5350(5)
_cell_angle_alpha                       90
_cell_angle_beta                        102.675(2)
_cell_angle_gamma                       90
_cell_volume                            1159.04(7)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           9949
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_description              spheric
_exptl_crystal_colour                   black
_exptl_crystal_size_max                 0.07
_exptl_crystal_size_mid                 0.054
_exptl_crystal_size_min                 0.046
_exptl_crystal_density_diffrn           3.14
_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 0 -1 0.024
1 0 1 0.024
-1 0 2 0.035
1 0 -2 0.035
0 -1 0 0.024
0 1 0 0.024
-1 -1 0 0.028
1 1 0 0.023
1 -1 0 0.023
0 -1 -2 0.024
0 -1 2 0.024
0 1 3 0.033
-1 0 -7 0.029
-1 0 0 0.024


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

_exptl_absorpt_coefficient_mu           8.432
_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         0.4999
_exptl_absorpt_correction_T_max         0.5399
_shelx_estimated_absorpt_T_min          0.59
_shelx_estimated_absorpt_T_max          0.698

#----------------------------------------------------------------------------#
#                   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             -0.090144
_diffrn_orient_matrix_ub_12             0.008604
_diffrn_orient_matrix_ub_13             -0.053491
_diffrn_orient_matrix_ub_21             -0.067856
_diffrn_orient_matrix_ub_22             -0.001008
_diffrn_orient_matrix_ub_23             0.045722
_diffrn_orient_matrix_ub_31             0.006392
_diffrn_orient_matrix_ub_32             0.110629
_diffrn_orient_matrix_ub_33             0.004577
_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         0.065
_diffrn_reflns_av_unetI/netI            0.0638
_diffrn_reflns_number                   11066
_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              18
_diffrn_reflns_theta_min                2.969
_diffrn_reflns_theta_max                27.489
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.997
_diffrn_reflns_Laue_measured_fraction_full
                                        0.999
_diffrn_reflns_Laue_measured_fraction_max
                                        0.997
_diffrn_reflns_point_group_measured_fraction_full
                                        0.999
_diffrn_reflns_point_group_measured_fraction_max
                                        0.997
_reflns_Friedel_coverage                0
_reflns_number_total                    2654
_reflns_number_gt                       1865
_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)+(0.0207P)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              0.00156(13)
_refine_ls_number_reflns                2654
_refine_ls_number_parameters            92
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.0638
_refine_ls_R_factor_gt                  0.0335
_refine_ls_wR_factor_ref                0.0639
_refine_ls_wR_factor_gt                 0.0569
_refine_ls_goodness_of_fit_ref          0.974
_refine_ls_restrained_S_all             0.974
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.802
_refine_diff_density_min                -0.895
_refine_diff_density_rms                0.191

#----------------------------------------------------------------------------#
#                   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 0.33631(4) 0.47269(4) 0.10159(3) 0.03662(13) Uani 1 1 d . . . . .
Cs2 Cs 0.54306(4) -0.06505(4) 0.21508(3) 0.03990(13) Uani 1 1 d . . . . .
Cr1 Cr 0.51681(9) 0.35394(8) 0.41512(6) 0.0231(2) Uani 1 1 d . . . . .
S1 S 0.68096(15) 0.49380(13) 0.54052(9) 0.0262(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71109(16) 0.19772(13) 0.38938(10) 0.0343(3) Uani 1 1 d . . . . .
Cl2 Cl 0.33647(16) 0.24902(14) 0.28920(9) 0.0342(3) Uani 1 1 d . . . . .
S2 S 0.54357(16) 0.81418(13) 0.47001(10) 0.0280(3) Uani 1 1 d . . . . .
S3 S 0.58738(17) 0.54711(13) 0.31757(10) 0.0302(3) Uani 1 1 d . . . . .
P1 P 0.68769(16) 0.65729(13) 0.43818(10) 0.0267(3) Uani 1 1 d . . . . .
S4 S 0.89203(18) 0.72979(16) 0.44133(13) 0.0485(5) 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 3.3908(13) . ?
Cs1 Cl1 3.4095(14) 4_565 ?
Cs1 S4 3.4533(14) 2_645 ?
Cs1 S2 3.4882(14) 4_575 ?
Cs1 Cl2 3.5025(13) 2 ?
Cs1 S3 3.5147(15) . ?
Cs1 S4 3.6588(15) 4_575 ?
Cs1 S2 3.6635(14) 2_545 ?
Cs1 P1 4.1439(13) 4_575 ?
Cs1 Cs1 4.6507(7) 3_665 ?
Cs1 Cs2 4.7152(5) 1_565 ?
Cs1 Cs2 4.8041(5) 2 ?
Cs2 Cl1 3.5573(14) . ?
Cs2 S4 3.6279(15) 2_645 ?
Cs2 S3 3.6303(15) 2_645 ?
Cs2 Cl1 3.6515(13) 2_645 ?
Cs2 Cl2 3.6835(14) . ?
Cs2 S1 3.7389(14) 4_565 ?
Cs2 S3 3.7860(13) 1_545 ?
Cs2 Cl2 3.8166(14) 2_545 ?
Cs2 S2 3.8611(14) 1_545 ?
Cs2 P1 4.0780(15) 1_545 ?
Cs2 P1 4.1626(14) 2_645 ?
Cr1 Cl1 2.3487(15) . ?
Cr1 Cl2 2.3675(16) . ?
Cr1 S2 2.4050(14) 3_666 ?
Cr1 S3 2.4184(14) . ?
Cr1 S1 2.4364(15) . ?
Cr1 S1 2.4542(15) 3_666 ?
S1 P1 2.1041(18) . ?
S2 P1 2.0462(18) . ?
S3 P1 2.046(2) . ?
P1 S4 1.9561(19) . ?

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 113.65(3) . 4_565 ?
Cl2 Cs1 S4 83.92(3) . 2_645 ?
Cl1 Cs1 S4 70.15(4) 4_565 2_645 ?
Cl2 Cs1 S2 129.36(3) . 4_575 ?
Cl1 Cs1 S2 71.92(3) 4_565 4_575 ?
S4 Cs1 S2 137.51(4) 2_645 4_575 ?
Cl2 Cs1 Cl2 88.822(15) . 2 ?
Cl1 Cs1 Cl2 129.56(3) 4_565 2 ?
S4 Cs1 Cl2 160.12(4) 2_645 2 ?
S2 Cs1 Cl2 59.64(3) 4_575 2 ?
Cl2 Cs1 S3 60.61(3) . . ?
Cl1 Cs1 S3 156.34(3) 4_565 . ?
S4 Cs1 S3 86.23(4) 2_645 . ?
S2 Cs1 S3 130.59(3) 4_575 . ?
Cl2 Cs1 S3 74.11(3) 2 . ?
Cl2 Cs1 S4 166.38(4) . 4_575 ?
Cl1 Cs1 S4 79.58(4) 4_565 4_575 ?
S4 Cs1 S4 98.38(3) 2_645 4_575 ?
S2 Cs1 S4 56.10(3) 4_575 4_575 ?
Cl2 Cs1 S4 84.58(3) 2 4_575 ?
S3 Cs1 S4 106.02(4) . 4_575 ?
Cl2 Cs1 S2 80.28(3) . 2_545 ?
Cl1 Cs1 S2 57.42(3) 4_565 2_545 ?
S4 Cs1 S2 111.43(4) 2_645 2_545 ?
S2 Cs1 S2 60.24(3) 4_575 2_545 ?
Cl2 Cs1 S2 85.39(3) 2 2_545 ?
S3 Cs1 S2 135.46(3) . 2_545 ?
S4 Cs1 S2 110.95(4) 4_575 2_545 ?
Cl2 Cs1 P1 151.88(3) . 4_575 ?
Cl1 Cs1 P1 80.91(3) 4_565 4_575 ?
S4 Cs1 P1 124.18(3) 2_645 4_575 ?
S2 Cs1 P1 29.54(3) 4_575 4_575 ?
Cl2 Cs1 P1 64.28(3) 2 4_575 ?
S3 Cs1 P1 115.08(3) . 4_575 ?
S4 Cs1 P1 28.17(3) 4_575 4_575 ?
S2 Cs1 P1 89.06(3) 2_545 4_575 ?
Cl2 Cs1 Cs1 133.31(3) . 3_665 ?
Cl1 Cs1 Cs1 66.77(2) 4_565 3_665 ?
S4 Cs1 Cs1 51.11(3) 2_645 3_665 ?
S2 Cs1 Cs1 96.24(2) 4_575 3_665 ?
Cl2 Cs1 Cs1 128.61(3) 2 3_665 ?
S3 Cs1 Cs1 99.68(3) . 3_665 ?
S4 Cs1 Cs1 47.27(2) 4_575 3_665 ?
S2 Cs1 Cs1 123.54(2) 2_545 3_665 ?
P1 Cs1 Cs1 73.95(2) 4_575 3_665 ?
Cl2 Cs1 Cs2 108.29(2) . 1_565 ?
Cl1 Cs1 Cs2 137.93(2) 4_565 1_565 ?
S4 Cs1 Cs2 112.24(3) 2_645 1_565 ?
S2 Cs1 Cs2 84.36(2) 4_575 1_565 ?
Cl2 Cs1 Cs2 52.88(2) 2 1_565 ?
S3 Cs1 Cs2 52.34(2) . 1_565 ?
S4 Cs1 Cs2 58.36(3) 4_575 1_565 ?
S2 Cs1 Cs2 136.13(2) 2_545 1_565 ?
P1 Cs1 Cs2 62.87(2) 4_575 1_565 ?
Cs1 Cs1 Cs2 82.434(10) 3_665 1_565 ?
Cl2 Cs1 Cs2 52.11(2) . 2 ?
Cl1 Cs1 Cs2 109.45(2) 4_565 2 ?
S4 Cs1 Cs2 132.97(3) 2_645 2 ?
S2 Cs1 Cs2 77.96(2) 4_575 2 ?
Cl2 Cs1 Cs2 49.67(2) 2 2 ?
S3 Cs1 Cs2 85.45(2) . 2 ?
S4 Cs1 Cs2 128.38(2) 4_575 2 ?
S2 Cs1 Cs2 52.16(2) 2_545 2 ?
P1 Cs1 Cs2 101.09(2) 4_575 2 ?
Cs1 Cs1 Cs2 173.990(14) 3_665 2 ?
Cs2 Cs1 Cs2 98.438(9) 1_565 2 ?
Cl1 Cs2 S4 81.70(4) . 2_645 ?
Cl1 Cs2 S3 69.16(3) . 2_645 ?
S4 Cs2 S3 55.44(3) 2_645 2_645 ?
Cl1 Cs2 Cl1 118.724(19) . 2_645 ?
S4 Cs2 Cl1 88.30(3) 2_645 2_645 ?
S3 Cs2 Cl1 56.16(3) 2_645 2_645 ?
Cl1 Cs2 Cl2 56.37(3) . . ?
S4 Cs2 Cl2 77.49(3) 2_645 . ?
S3 Cs2 Cl2 111.58(3) 2_645 . ?
Cl1 Cs2 Cl2 165.40(3) 2_645 . ?
Cl1 Cs2 S1 122.97(3) . 4_565 ?
S4 Cs2 S1 71.83(3) 2_645 4_565 ?
S3 Cs2 S1 124.21(3) 2_645 4_565 ?
Cl1 Cs2 S1 110.12(3) 2_645 4_565 ?
Cl2 Cs2 S1 68.84(3) . 4_565 ?
Cl1 Cs2 S3 110.02(3) . 1_545 ?
S4 Cs2 S3 154.80(3) 2_645 1_545 ?
S3 Cs2 S3 106.68(3) 2_645 1_545 ?
Cl1 Cs2 S3 66.50(3) 2_645 1_545 ?
Cl2 Cs2 S3 127.67(3) . 1_545 ?
S1 Cs2 S3 115.29(3) 4_565 1_545 ?
Cl1 Cs2 Cl2 123.22(3) . 2_545 ?
S4 Cs2 Cl2 125.53(4) 2_645 2_545 ?
S3 Cs2 Cl2 167.26(3) 2_645 2_545 ?
Cl1 Cs2 Cl2 111.53(3) 2_645 2_545 ?
Cl2 Cs2 Cl2 80.052(15) . 2_545 ?
S1 Cs2 Cl2 53.81(3) 4_565 2_545 ?
S3 Cs2 Cl2 67.58(3) 1_545 2_545 ?
Cl1 Cs2 S2 66.05(3) . 1_545 ?
S4 Cs2 S2 147.31(4) 2_645 1_545 ?
S3 Cs2 S2 113.40(3) 2_645 1_545 ?
Cl1 Cs2 S2 111.21(3) 2_645 1_545 ?
Cl2 Cs2 S2 80.18(3) . 1_545 ?
S1 Cs2 S2 121.04(3) 4_565 1_545 ?
S3 Cs2 S2 52.01(3) 1_545 1_545 ?
Cl2 Cs2 S2 72.73(3) 2_545 1_545 ?
Cl1 Cs2 P1 80.17(3) . 1_545 ?
S4 Cs2 P1 151.59(4) 2_645 1_545 ?
S3 Cs2 P1 97.45(3) 2_645 1_545 ?
Cl1 Cs2 P1 81.50(3) 2_645 1_545 ?
Cl2 Cs2 P1 109.53(3) . 1_545 ?
S1 Cs2 P1 136.58(3) 4_565 1_545 ?
S3 Cs2 P1 29.87(3) 1_545 1_545 ?
Cl2 Cs2 P1 82.83(3) 2_545 1_545 ?
S2 Cs2 P1 29.71(3) 1_545 1_545 ?
Cl1 Cs2 P1 81.42(3) . 2_645 ?
S4 Cs2 P1 28.02(3) 2_645 2_645 ?
S3 Cs2 P1 29.44(3) 2_645 2_645 ?
Cl1 Cs2 P1 64.90(3) 2_645 2_645 ?
Cl2 Cs2 P1 100.52(3) . 2_645 ?
S1 Cs2 P1 94.89(3) 4_565 2_645 ?
S3 Cs2 P1 129.11(3) 1_545 2_645 ?
Cl2 Cs2 P1 146.67(3) 2_545 2_645 ?
S2 Cs2 P1 140.53(3) 1_545 2_645 ?
P1 Cs2 P1 126.638(18) 1_545 2_645 ?
Cl1 Cs2 Cs1 155.87(2) . 1_545 ?
S4 Cs2 Cs1 122.32(3) 2_645 1_545 ?
S3 Cs2 Cs1 120.53(2) 2_645 1_545 ?
Cl1 Cs2 Cs1 64.50(2) 2_645 1_545 ?
Cl2 Cs2 Cs1 126.33(2) . 1_545 ?
S1 Cs2 Cs1 72.04(2) 4_565 1_545 ?
S3 Cs2 Cs1 47.30(2) 1_545 1_545 ?
Cl2 Cs2 Cs1 47.03(2) 2_545 1_545 ?
S2 Cs2 Cs1 90.19(2) 1_545 1_545 ?
P1 Cs2 Cs1 76.70(2) 1_545 1_545 ?
P1 Cs2 Cs1 118.23(2) 2_645 1_545 ?
Cl1 Cr1 Cl2 93.02(6) . . ?
Cl1 Cr1 S2 91.49(5) . 3_666 ?
Cl2 Cr1 S2 93.50(5) . 3_666 ?
Cl1 Cr1 S3 91.93(5) . . ?
Cl2 Cr1 S3 93.50(5) . . ?
S2 Cr1 S3 172.03(6) 3_666 . ?
Cl1 Cr1 S1 94.16(5) . . ?
Cl2 Cr1 S1 171.88(6) . . ?
S2 Cr1 S1 90.08(5) 3_666 . ?
S3 Cr1 S1 82.49(5) . . ?
Cl1 Cr1 S1 173.77(6) . 3_666 ?
Cl2 Cr1 S1 90.32(5) . 3_666 ?
S2 Cr1 S1 83.05(5) 3_666 3_666 ?
S3 Cr1 S1 93.11(5) . 3_666 ?
S1 Cr1 S1 82.88(5) . 3_666 ?
P1 S1 Cr1 86.62(6) . . ?
P1 S1 Cr1 86.02(6) . 3_666 ?
Cr1 S1 Cr1 97.12(5) . 3_666 ?
P1 S1 Cs2 101.66(6) . 4_666 ?
Cr1 S1 Cs2 153.90(5) . 4_666 ?
Cr1 S1 Cs2 108.03(5) 3_666 4_666 ?
Cr1 Cl1 Cs1 103.80(5) . 4_666 ?
Cr1 Cl1 Cs2 107.05(5) . . ?
Cs1 Cl1 Cs2 110.49(3) 4_666 . ?
Cr1 Cl1 Cs2 105.26(4) . 2_655 ?
Cs1 Cl1 Cs2 121.82(4) 4_666 2_655 ?
Cs2 Cl1 Cs2 107.39(3) . 2_655 ?
Cr1 Cl2 Cs1 105.22(5) . . ?
Cr1 Cl2 Cs1 103.62(5) . 2_545 ?
Cs1 Cl2 Cs1 149.98(4) . 2_545 ?
Cr1 Cl2 Cs2 102.91(5) . . ?
Cs1 Cl2 Cs2 97.58(3) . . ?
Cs1 Cl2 Cs2 83.87(3) 2_545 . ?
Cr1 Cl2 Cs2 107.75(5) . 2 ?
Cs1 Cl2 Cs2 83.38(3) . 2 ?
Cs1 Cl2 Cs2 80.09(3) 2_545 2 ?
Cs2 Cl2 Cs2 147.93(4) . 2 ?
P1 S2 Cr1 88.61(6) . 3_666 ?
P1 S2 Cs1 93.28(6) . 4_676 ?
Cr1 S2 Cs1 103.19(5) 3_666 4_676 ?
P1 S2 Cs1 144.37(7) . 2 ?
Cr1 S2 Cs1 95.72(4) 3_666 2 ?
Cs1 S2 Cs1 119.76(3) 4_676 2 ?
P1 S2 Cs2 81.03(6) . 1_565 ?
Cr1 S2 Cs2 153.04(5) 3_666 1_565 ?
Cs1 S2 Cs2 102.21(3) 4_676 1_565 ?
Cs1 S2 Cs2 79.31(3) 2 1_565 ?
P1 S3 Cr1 88.40(6) . . ?
P1 S3 Cs1 159.55(7) . . ?
Cr1 S3 Cs1 100.57(5) . . ?
P1 S3 Cs2 89.85(6) . 2_655 ?
Cr1 S3 Cs2 104.30(5) . 2_655 ?
Cs1 S3 Cs2 105.42(4) . 2_655 ?
P1 S3 Cs2 82.99(5) . 1_565 ?
Cr1 S3 Cs2 151.20(6) . 1_565 ?
Cs1 S3 Cs2 80.37(3) . 1_565 ?
Cs2 S3 Cs2 103.12(3) 2_655 1_565 ?
S4 P1 S3 115.02(9) . . ?
S4 P1 S2 114.39(8) . . ?
S3 P1 S2 110.06(9) . . ?
S4 P1 S1 113.06(10) . . ?
S3 P1 S1 100.92(7) . . ?
S2 P1 S1 101.82(8) . . ?
S4 P1 Cs2 87.22(7) . 1_565 ?
S3 P1 Cs2 67.14(5) . 1_565 ?
S2 P1 Cs2 69.26(5) . 1_565 ?
S1 P1 Cs2 159.66(7) . 1_565 ?
S4 P1 Cs1 62.00(5) . 4_676 ?
S3 P1 Cs1 155.38(7) . 4_676 ?
S2 P1 Cs1 57.18(5) . 4_676 ?
S1 P1 Cs1 102.39(6) . 4_676 ?
Cs2 P1 Cs1 88.25(2) 1_565 4_676 ?
S4 P1 Cs2 60.61(5) . 2_655 ?
S3 P1 Cs2 60.71(5) . 2_655 ?
S2 P1 Cs2 158.82(7) . 2_655 ?
S1 P1 Cs2 98.78(5) . 2_655 ?
Cs2 P1 Cs2 89.65(3) 1_565 2_655 ?
Cs1 P1 Cs2 122.60(3) 4_676 2_655 ?
P1 S4 Cs1 156.54(9) . 2_655 ?
P1 S4 Cs2 91.37(6) . 2_655 ?
Cs1 S4 Cs2 97.51(4) 2_655 2_655 ?
P1 S4 Cs1 89.84(6) . 4_676 ?
Cs1 S4 Cs1 81.62(3) 2_655 4_676 ?
Cs2 S4 Cs1 178.62(5) 2_655 4_676 ?


# END of CIF
