#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2023-03-13 at 12:01:09
#  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                    2023-03-13T12:01:09-00:00
_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                          9.0423(10)
_cell_length_b                          8.9682(12)
_cell_length_c                          14.4238(16)
_cell_angle_alpha                       90
_cell_angle_beta                        102.595(10)
_cell_angle_gamma                       90
_cell_volume                            1141.5(2)
_cell_formula_units_Z                   2
_cell_measurement_temperature           133(2)
_cell_measurement_reflns_used           1423
_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           3.188
_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           8.562
_exptl_absorpt_correction_type          none

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

_diffrn_source                          'Enraf Nonius FR590'
_diffrn_ambient_temperature             133(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             -0.04745
_diffrn_orient_matrix_ub_12             -0.0743
_diffrn_orient_matrix_ub_13             -0.049261
_diffrn_orient_matrix_ub_21             -0.102326
_diffrn_orient_matrix_ub_22             0.026041
_diffrn_orient_matrix_ub_23             0.011014
_diffrn_orient_matrix_ub_31             -0.010902
_diffrn_orient_matrix_ub_32             0.07896
_diffrn_orient_matrix_ub_33             -0.049986
_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         0.1427
_diffrn_reflns_av_unetI/netI            0.2553
_diffrn_reflns_number                   3129
_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                3.239
_diffrn_reflns_theta_max                27.496
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.817
_diffrn_measured_fraction_theta_max
                                        0.765
_diffrn_reflns_Laue_measured_fraction_full
                                        0.817
_diffrn_reflns_Laue_measured_fraction_max
                                        0.765
_diffrn_reflns_point_group_measured_fraction_full
                                        0.817
_diffrn_reflns_point_group_measured_fraction_max
                                        0.765
_reflns_Friedel_coverage                0
_reflns_number_total                    2004
_reflns_number_gt                       887
_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)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           undef
_refine_ls_extinction_method            none
_refine_ls_number_reflns                2004
_refine_ls_number_parameters            91
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.1794
_refine_ls_R_factor_gt                  0.0611
_refine_ls_wR_factor_ref                0.1389
_refine_ls_wR_factor_gt                 0.1043
_refine_ls_goodness_of_fit_ref          0.865
_refine_ls_restrained_S_all             0.865
_refine_ls_shift/su_max                 0
_refine_ls_shift/su_mean                0
_refine_diff_density_max                1.551
_refine_diff_density_min                -1.834
_refine_diff_density_rms                0.394

#----------------------------------------------------------------------------#
#                   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 0.66386(16) 0.52737(15) 0.89843(10) 0.0217(4) Uani 1 1 d . . . . .
Cs2 Cs 0.45869(16) 1.06638(14) 0.78580(10) 0.0233(4) Uani 1 1 d . . . . .
Cr1 Cr 0.4831(4) 0.6473(4) 0.5856(2) 0.0167(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2882(6) 0.8045(5) 0.6115(4) 0.0231(14) Uani 1 1 d . . . . .
S1 S 0.4104(6) 0.4537(6) 0.6830(4) 0.0193(13) Uani 1 1 d . . . . .
Cl2 Cl 0.6636(6) 0.7538(6) 0.7116(4) 0.0219(13) Uani 1 1 d . . . . .
S2 S 0.4555(6) 0.1849(6) 0.5304(4) 0.0198(14) Uani 1 1 d . . . . .
P1 P 0.3116(6) 0.3443(6) 0.5616(4) 0.0169(13) Uani 1 1 d . . . . .
S3 S 0.3199(6) 0.5079(6) 0.4591(4) 0.0213(13) Uani 1 1 d . . . . .
S4 S 0.1044(7) 0.2710(6) 0.5570(4) 0.0263(15) 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 3.374(5) . ?
Cs1 Cl1 3.388(6) 4_676 ?
Cs1 S4 3.428(5) 2_556 ?
Cs1 S2 3.466(6) 4_666 ?
Cs1 Cl2 3.471(5) 2_646 ?
Cs1 S1 3.498(6) . ?
Cs1 S4 3.635(6) 4_666 ?
Cs1 S2 3.654(6) 2_656 ?
Cs1 P1 4.131(5) 4_666 ?
Cs1 Cs1 4.625(3) 3_667 ?
Cs1 Cs2 4.6753(19) 1_545 ?
Cs1 Cs2 4.7736(18) 2_646 ?
Cs2 Cl1 3.538(6) . ?
Cs2 S1 3.608(5) 2_556 ?
Cs2 S4 3.613(6) 2_556 ?
Cs2 Cl1 3.631(5) 2_556 ?
Cs2 Cl2 3.648(5) . ?
Cs2 S3 3.715(6) 4_676 ?
Cs2 S1 3.765(5) 1_565 ?
Cs2 Cl2 3.799(6) 2_656 ?
Cs2 S2 3.828(5) 1_565 ?
Cs2 P1 4.070(6) 1_565 ?
Cs2 S4 4.112(6) 4_676 ?
Cs2 P1 4.139(5) 2_556 ?
Cr1 Cl1 2.350(6) . ?
Cr1 Cl2 2.364(7) . ?
Cr1 S2 2.403(6) 3_666 ?
Cr1 S1 2.413(6) . ?
Cr1 S3 2.427(7) . ?
Cr1 S3 2.455(6) 3_666 ?
S1 P1 2.036(8) . ?
S2 P1 2.048(7) . ?
P1 S4 1.973(8) . ?
P1 S3 2.095(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 113.53(13) . 4_676 ?
Cl2 Cs1 S4 83.64(13) . 2_556 ?
Cl1 Cs1 S4 69.79(14) 4_676 2_556 ?
Cl2 Cs1 S2 129.58(13) . 4_666 ?
Cl1 Cs1 S2 71.57(13) 4_676 4_666 ?
S4 Cs1 S2 137.03(14) 2_556 4_666 ?
Cl2 Cs1 Cl2 88.99(6) . 2_646 ?
Cl1 Cs1 Cl2 129.48(14) 4_676 2_646 ?
S4 Cs1 Cl2 160.59(15) 2_556 2_646 ?
S2 Cs1 Cl2 59.93(13) 4_666 2_646 ?
Cl2 Cs1 S1 61.18(12) . . ?
Cl1 Cs1 S1 155.99(13) 4_676 . ?
S4 Cs1 S1 86.20(14) 2_556 . ?
S2 Cs1 S1 131.06(13) 4_666 . ?
Cl2 Cs1 S1 74.53(13) 2_646 . ?
Cl2 Cs1 S4 166.17(15) . 4_666 ?
Cl1 Cs1 S4 79.76(13) 4_676 4_666 ?
S4 Cs1 S4 98.24(12) 2_556 4_666 ?
S2 Cs1 S4 56.59(13) 4_666 4_666 ?
Cl2 Cs1 S4 84.84(12) 2_646 4_666 ?
S1 Cs1 S4 105.17(14) . 4_666 ?
Cl2 Cs1 S2 80.10(13) . 2_656 ?
Cl1 Cs1 S2 57.80(12) 4_676 2_656 ?
S4 Cs1 S2 111.25(14) 2_556 2_656 ?
S2 Cs1 S2 60.06(14) 4_666 2_656 ?
Cl2 Cs1 S2 84.96(13) 2_646 2_656 ?
S1 Cs1 S2 135.80(12) . 2_656 ?
S4 Cs1 S2 111.56(14) 4_666 2_656 ?
Cl2 Cs1 P1 152.19(12) . 4_666 ?
Cl1 Cs1 P1 80.79(12) 4_676 4_666 ?
S4 Cs1 P1 124.16(12) 2_556 4_666 ?
S2 Cs1 P1 29.66(11) 4_666 4_666 ?
Cl2 Cs1 P1 64.42(11) 2_646 4_666 ?
S1 Cs1 P1 114.94(12) . 4_666 ?
S4 Cs1 P1 28.54(11) 4_666 4_666 ?
S2 Cs1 P1 89.09(12) 2_656 4_666 ?
Cl2 Cs1 Cs1 132.92(10) . 3_667 ?
Cl1 Cs1 Cs1 66.69(9) 4_676 3_667 ?
S4 Cs1 Cs1 51.06(9) 2_556 3_667 ?
S2 Cs1 Cs1 96.29(9) 4_666 3_667 ?
Cl2 Cs1 Cs1 128.93(9) 2_646 3_667 ?
S1 Cs1 Cs1 99.01(9) . 3_667 ?
S4 Cs1 Cs1 47.18(8) 4_666 3_667 ?
S2 Cs1 Cs1 123.88(9) 2_656 3_667 ?
P1 Cs1 Cs1 74.08(8) 4_666 3_667 ?
Cl2 Cs1 Cs2 108.87(10) . 1_545 ?
Cl1 Cs1 Cs2 137.46(9) 4_676 1_545 ?
S4 Cs1 Cs2 112.67(11) 2_556 1_545 ?
S2 Cs1 Cs2 84.37(9) 4_666 1_545 ?
Cl2 Cs1 Cs2 53.13(9) 2_646 1_545 ?
S1 Cs1 Cs2 52.48(9) . 1_545 ?
S4 Cs1 Cs2 57.71(10) 4_666 1_545 ?
S2 Cs1 Cs2 135.85(9) 2_656 1_545 ?
P1 Cs1 Cs2 62.55(9) 4_666 1_545 ?
Cs1 Cs1 Cs2 82.29(4) 3_667 1_545 ?
Cl2 Cs1 Cs2 52.21(9) . 2_646 ?
Cl1 Cs1 Cs2 109.64(9) 4_676 2_646 ?
S4 Cs1 Cs2 132.75(10) 2_556 2_646 ?
S2 Cs1 Cs2 78.19(9) 4_666 2_646 ?
Cl2 Cs1 Cs2 49.48(9) 2_646 2_646 ?
S1 Cs1 Cs2 85.92(8) . 2_646 ?
S4 Cs1 Cs2 128.75(9) 4_666 2_646 ?
S2 Cs1 Cs2 51.98(8) 2_656 2_646 ?
P1 Cs1 Cs2 101.22(8) 4_666 2_646 ?
Cs1 Cs1 Cs2 174.26(6) 3_667 2_646 ?
Cs2 Cs1 Cs2 98.57(3) 1_545 2_646 ?
Cl1 Cs2 S1 68.36(12) . 2_556 ?
Cl1 Cs2 S4 81.69(13) . 2_556 ?
S1 Cs2 S4 55.91(13) 2_556 2_556 ?
Cl1 Cs2 Cl1 117.96(7) . 2_556 ?
S1 Cs2 Cl1 56.35(11) 2_556 2_556 ?
S4 Cs2 Cl1 88.85(11) 2_556 2_556 ?
Cl1 Cs2 Cl2 56.76(12) . . ?
S1 Cs2 Cl2 111.37(12) 2_556 . ?
S4 Cs2 Cl2 77.32(12) 2_556 . ?
Cl1 Cs2 Cl2 165.65(12) 2_556 . ?
Cl1 Cs2 S3 122.81(12) . 4_676 ?
S1 Cs2 S3 124.57(12) 2_556 4_676 ?
S4 Cs2 S3 71.45(13) 2_556 4_676 ?
Cl1 Cs2 S3 111.08(13) 2_556 4_676 ?
Cl2 Cs2 S3 68.37(12) . 4_676 ?
Cl1 Cs2 S1 109.73(12) . 1_565 ?
S1 Cs2 S1 106.05(10) 2_556 1_565 ?
S4 Cs2 S1 154.59(11) 2_556 1_565 ?
Cl1 Cs2 S1 65.74(11) 2_556 1_565 ?
Cl2 Cs2 S1 128.05(11) . 1_565 ?
S3 Cs2 S1 116.10(12) 4_676 1_565 ?
Cl1 Cs2 Cl2 123.51(11) . 2_656 ?
S1 Cs2 Cl2 167.59(11) 2_556 2_656 ?
S4 Cs2 Cl2 125.64(14) 2_556 2_656 ?
Cl1 Cs2 Cl2 111.54(11) 2_556 2_656 ?
Cl2 Cs2 Cl2 80.20(6) . 2_656 ?
S3 Cs2 Cl2 54.27(11) 4_676 2_656 ?
S1 Cs2 Cl2 67.82(12) 1_565 2_656 ?
Cl1 Cs2 S2 65.80(11) . 1_565 ?
S1 Cs2 S2 112.63(13) 2_556 1_565 ?
S4 Cs2 S2 147.01(13) 2_556 1_565 ?
Cl1 Cs2 S2 110.67(12) 2_556 1_565 ?
Cl2 Cs2 S2 80.14(11) . 1_565 ?
S3 Cs2 S2 121.22(12) 4_676 1_565 ?
S1 Cs2 S2 52.33(11) 1_565 1_565 ?
Cl2 Cs2 S2 72.83(12) 2_656 1_565 ?
Cl1 Cs2 P1 79.97(12) . 1_565 ?
S1 Cs2 P1 96.87(12) 2_556 1_565 ?
S4 Cs2 P1 151.53(13) 2_556 1_565 ?
Cl1 Cs2 P1 80.82(11) 2_556 1_565 ?
Cl2 Cs2 P1 109.66(11) . 1_565 ?
S3 Cs2 P1 137.02(11) 4_676 1_565 ?
S1 Cs2 P1 29.80(11) 1_565 1_565 ?
Cl2 Cs2 P1 82.78(11) 2_656 1_565 ?
S2 Cs2 P1 29.86(10) 1_565 1_565 ?
Cl1 Cs2 S4 155.59(12) . 4_676 ?
S1 Cs2 S4 95.39(12) 2_556 4_676 ?
S4 Cs2 S4 74.02(14) 2_556 4_676 ?
Cl1 Cs2 S4 60.09(12) 2_556 4_676 ?
Cl2 Cs2 S4 118.29(12) . 4_676 ?
S3 Cs2 S4 51.04(11) 4_676 4_676 ?
S1 Cs2 S4 91.88(11) 1_565 4_676 ?
Cl2 Cs2 S4 74.50(11) 2_656 4_676 ?
S2 Cs2 S4 138.61(12) 1_565 4_676 ?
P1 Cs2 S4 121.32(11) 1_565 4_676 ?
Cl1 Cs2 P1 80.92(12) . 2_556 ?
S1 Cs2 P1 29.47(12) 2_556 2_556 ?
S4 Cs2 P1 28.47(12) 2_556 2_556 ?
Cl1 Cs2 P1 65.11(11) 2_556 2_556 ?
Cl2 Cs2 P1 100.54(11) . 2_556 ?
S3 Cs2 P1 95.18(11) 4_676 2_556 ?
S1 Cs2 P1 128.48(11) 1_565 2_556 ?
Cl2 Cs2 P1 147.29(12) 2_656 2_556 ?
S2 Cs2 P1 139.82(13) 1_565 2_556 ?
P1 Cs2 P1 126.07(7) 1_565 2_556 ?
S4 Cs2 P1 76.63(11) 4_676 2_556 ?
Cl1 Cr1 Cl2 92.9(2) . . ?
Cl1 Cr1 S2 91.7(2) . 3_666 ?
Cl2 Cr1 S2 93.3(2) . 3_666 ?
Cl1 Cr1 S1 91.7(2) . . ?
Cl2 Cr1 S1 94.2(2) . . ?
S2 Cr1 S1 171.6(2) 3_666 . ?
Cl1 Cr1 S3 94.3(2) . . ?
Cl2 Cr1 S3 172.1(2) . . ?
S2 Cr1 S3 89.7(2) 3_666 . ?
S1 Cr1 S3 82.5(2) . . ?
Cl1 Cr1 S3 173.9(2) . 3_666 ?
Cl2 Cr1 S3 90.7(2) . 3_666 ?
S2 Cr1 S3 83.18(19) 3_666 3_666 ?
S1 Cr1 S3 92.9(2) . 3_666 ?
S3 Cr1 S3 82.4(2) . 3_666 ?
Cr1 Cl1 Cs1 103.57(18) . 4_575 ?
Cr1 Cl1 Cs2 106.6(2) . . ?
Cs1 Cl1 Cs2 110.87(13) 4_575 . ?
Cr1 Cl1 Cs2 105.14(17) . 2_546 ?
Cs1 Cl1 Cs2 121.32(16) 4_575 2_546 ?
Cs2 Cl1 Cs2 108.18(13) . 2_546 ?
P1 S1 Cr1 88.3(2) . . ?
P1 S1 Cs1 159.2(3) . . ?
Cr1 S1 Cs1 99.95(18) . . ?
P1 S1 Cs2 89.9(2) . 2_546 ?
Cr1 S1 Cs2 104.36(18) . 2_546 ?
Cs1 S1 Cs2 106.32(13) . 2_546 ?
P1 S1 Cs2 83.4(2) . 1_545 ?
Cr1 S1 Cs2 150.5(2) . 1_545 ?
Cs1 S1 Cs2 80.05(11) . 1_545 ?
Cs2 S1 Cs2 103.90(12) 2_546 1_545 ?
Cr1 Cl2 Cs1 104.55(18) . . ?
Cr1 Cl2 Cs1 103.77(18) . 2_656 ?
Cs1 Cl2 Cs1 150.27(18) . 2_656 ?
Cr1 Cl2 Cs2 103.09(19) . . ?
Cs1 Cl2 Cs2 98.04(12) . . ?
Cs1 Cl2 Cs2 84.18(11) 2_656 . ?
Cr1 Cl2 Cs2 107.31(17) . 2_646 ?
Cs1 Cl2 Cs2 83.21(12) . 2_646 ?
Cs1 Cl2 Cs2 79.90(11) 2_656 2_646 ?
Cs2 Cl2 Cs2 148.23(16) . 2_646 ?
P1 S2 Cr1 88.3(2) . 3_666 ?
P1 S2 Cs1 93.5(2) . 4_565 ?
Cr1 S2 Cs1 103.0(2) 3_666 4_565 ?
P1 S2 Cs1 144.4(3) . 2_646 ?
Cr1 S2 Cs1 95.24(17) 3_666 2_646 ?
Cs1 S2 Cs1 119.94(14) 4_565 2_646 ?
P1 S2 Cs2 81.6(2) . 1_545 ?
Cr1 S2 Cs2 152.8(2) 3_666 1_545 ?
Cs1 S2 Cs2 102.77(12) 4_565 1_545 ?
Cs1 S2 Cs2 79.25(12) 2_646 1_545 ?
S4 P1 S1 115.2(3) . . ?
S4 P1 S2 113.8(3) . . ?
S1 P1 S2 110.2(3) . . ?
S4 P1 S3 112.9(4) . . ?
S1 P1 S3 101.1(3) . . ?
S2 P1 S3 102.2(3) . . ?
S4 P1 Cs2 88.1(2) . 1_545 ?
S1 P1 Cs2 66.8(2) . 1_545 ?
S2 P1 Cs2 68.5(2) . 1_545 ?
S3 P1 Cs2 159.0(3) . 1_545 ?
S4 P1 Cs1 61.6(2) . 4_565 ?
S1 P1 Cs1 154.9(3) . 4_565 ?
S2 P1 Cs1 56.9(2) . 4_565 ?
S3 P1 Cs1 102.7(2) . 4_565 ?
Cs2 P1 Cs1 88.14(10) 1_545 4_565 ?
S4 P1 Cs2 60.8(2) . 2_546 ?
S1 P1 Cs2 60.65(19) . 2_546 ?
S2 P1 Cs2 158.4(3) . 2_546 ?
S3 P1 Cs2 98.9(2) . 2_546 ?
Cs2 P1 Cs2 90.04(11) 1_545 2_546 ?
Cs1 P1 Cs2 122.41(13) 4_565 2_546 ?
P1 S3 Cr1 86.6(3) . . ?
P1 S3 Cr1 85.9(2) . 3_666 ?
Cr1 S3 Cr1 97.6(2) . 3_666 ?
P1 S3 Cs2 100.8(2) . 4_575 ?
Cr1 S3 Cs2 154.0(2) . 4_575 ?
Cr1 S3 Cs2 107.66(19) 3_666 4_575 ?
P1 S4 Cs1 155.7(3) . 2_546 ?
P1 S4 Cs2 90.8(2) . 2_546 ?
Cs1 S4 Cs2 97.73(13) 2_546 2_546 ?
P1 S4 Cs1 89.8(2) . 4_565 ?
Cs1 S4 Cs1 81.76(12) 2_546 4_565 ?
Cs2 S4 Cs1 179.42(18) 2_546 4_565 ?
P1 S4 Cs2 91.1(2) . 4_575 ?
Cs1 S4 Cs2 108.15(16) 2_546 4_575 ?
Cs2 S4 Cs2 105.99(14) 2_546 4_575 ?
Cs1 S4 Cs2 73.95(11) 4_565 4_575 ?


# END of CIF
