#\#CIF_1.1

#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2022-03-25 at 15:11:37
#  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            2022-03-25
_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                    2022-03-25T15:11:37-00:00
_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                   'Br4 Cr2 Cs4 P2 S8'
_chemical_formula_weight                1273.7

#----------------------------------------------------------------------------#
#                   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                          9.0515(2)
_cell_length_b                          9.2234(3)
_cell_length_c                          14.9295(5)
_cell_angle_alpha                       90
_cell_angle_beta                        102.590(2)
_cell_angle_gamma                       90
_cell_volume                            1216.43(6)
_cell_formula_units_Z                   2
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           13336
_cell_measurement_theta_min             2.91
_cell_measurement_theta_max             27.48
_cell_measurement_wavelength            0.71073

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

_exptl_crystal_size_max                 0.06
_exptl_crystal_size_mid                 0.05
_exptl_crystal_size_min                 0.044
_exptl_crystal_density_diffrn           3.477
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1132
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
0 0 -1 0.022
0 0 1 0.022
-3 0 1 0.03
3 0 -1 0.03
0 1 0 0.025
0 -1 0 0.025
3 -3 -1 0.028
2 2 -1 0.03
-3 -3 1 0.028


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

_exptl_absorpt_coefficient_mu           14.165
_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         0.4799
_exptl_absorpt_correction_T_max         0.5675
_shelx_estimated_absorpt_T_min          0.484
_shelx_estimated_absorpt_T_max          0.575

#----------------------------------------------------------------------------#
#                   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             -0.086256
_diffrn_orient_matrix_ub_12             -0.069455
_diffrn_orient_matrix_ub_13             -0.017761
_diffrn_orient_matrix_ub_21             0.017208
_diffrn_orient_matrix_ub_22             -0.003724
_diffrn_orient_matrix_ub_23             -0.063889
_diffrn_orient_matrix_ub_31             0.071262
_diffrn_orient_matrix_ub_32             -0.083169
_diffrn_orient_matrix_ub_33             0.017693
_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         0.0651
_diffrn_reflns_av_unetI/netI            0.0509
_diffrn_reflns_number                   11723
_diffrn_reflns_limit_h_min              -10
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              8
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              19
_diffrn_reflns_theta_min                2.946
_diffrn_reflns_theta_max                27.467
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.997
_diffrn_measured_fraction_theta_max
                                        0.997
_diffrn_reflns_Laue_measured_fraction_full
                                        0.997
_diffrn_reflns_Laue_measured_fraction_max
                                        0.997
_diffrn_reflns_point_group_measured_fraction_full
                                        0.997
_diffrn_reflns_point_group_measured_fraction_max
                                        0.997
_reflns_Friedel_coverage                0
_reflns_number_total                    2780
_reflns_number_gt                       2137
_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)+(0.0195P)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              0.00136(11)
_refine_ls_number_reflns                2780
_refine_ls_number_parameters            92
_refine_ls_number_restraints            0
_refine_ls_number_constraints           0
_refine_ls_R_factor_all                 0.047
_refine_ls_R_factor_gt                  0.0293
_refine_ls_wR_factor_ref                0.0588
_refine_ls_wR_factor_gt                 0.0542
_refine_ls_goodness_of_fit_ref          0.982
_refine_ls_restrained_S_all             0.982
_refine_ls_shift/su_max                 0.001
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.721
_refine_diff_density_min                -0.787
_refine_diff_density_rms                0.183

#----------------------------------------------------------------------------#
#                   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
Br Br -0.2901 2.4595 '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
Cs01 Cs -0.15080(3) 0.98725(4) 0.59999(2) 0.03857(11) Uani 1 1 d . . . . .
Cs02 Cs 0.45500(3) -0.06054(4) 0.78371(2) 0.04089(12) Uani 1 1 d . . . . .
Br03 Br 0.67258(5) 0.25213(5) 0.71601(3) 0.03120(13) Uani 1 1 d . . . . .
Br04 Br 0.27433(5) 0.19611(5) 0.61004(3) 0.03339(14) Uani 1 1 d . . . . .
Cr05 Cr 0.48336(7) 0.35931(8) 0.58259(5) 0.02258(17) Uani 1 1 d . . . . .
S006 S 0.31751(11) 0.49776(13) 0.46251(8) 0.0252(3) Uani 1 1 d . . . . .
S007 S 0.45942(12) 0.80957(13) 0.52793(8) 0.0289(3) Uani 1 1 d . . . . .
S008 S 0.41940(13) 0.54835(13) 0.67848(8) 0.0300(3) Uani 1 1 d . . . . .
P009 P 0.31610(12) 0.65802(13) 0.56295(9) 0.0262(3) Uani 1 1 d . . . . .
S00A S 0.11317(14) 0.73060(17) 0.56417(12) 0.0529(4) 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
Cs01 S00A 3.4865(13) . ?
Cs01 Br04 3.5234(6) 3_566 ?
Cs01 Br03 3.5388(6) 2_556 ?
Cs01 S008 3.5529(12) 2_556 ?
Cs01 S007 3.5549(12) 3_576 ?
Cs01 Br03 3.5682(6) 1_465 ?
Cs01 S00A 3.6414(15) 3_576 ?
Cs01 S007 3.8256(12) 1_455 ?
Cs01 P009 4.1562(12) 3_576 ?
Cs01 Br04 4.2767(6) 1_565 ?
Cs01 Cs01 4.4694(7) 3_576 ?
Cs01 Cs02 4.7129(5) 2_566 ?
Cs02 Br04 3.6266(6) . ?
Cs02 Br04 3.6467(6) 2_546 ?
Cs02 S00A 3.6551(15) 2_546 ?
Cs02 S008 3.6941(12) 2_546 ?
Cs02 Br03 3.7529(6) . ?
Cs02 Br03 3.7872(6) 2_646 ?
Cs02 S006 3.7960(11) 4_666 ?
Cs02 S008 3.9198(13) 1_545 ?
Cs02 S007 4.0106(13) 1_545 ?
Cs02 P009 4.1683(13) 1_545 ?
Cs02 P009 4.2161(13) 2_546 ?
Br03 Cr05 2.5281(8) . ?
Br04 Cr05 2.5201(8) . ?
Cr05 S008 2.4054(14) . ?
Cr05 S007 2.4062(14) 3_666 ?
Cr05 S006 2.4341(13) . ?
Cr05 S006 2.4432(13) 3_666 ?
S006 P009 2.1076(17) . ?
S007 P009 2.0507(17) . ?
S008 P009 2.0419(16) . ?
P009 S00A 1.9589(16) . ?

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
S00A Cs01 Br04 68.45(3) . 3_566 ?
S00A Cs01 Br03 81.89(3) . 2_556 ?
Br04 Cs01 Br03 109.641(15) 3_566 2_556 ?
S00A Cs01 S008 88.04(4) . 2_556 ?
Br04 Cs01 S008 155.91(2) 3_566 2_556 ?
Br03 Cs01 S008 59.73(2) 2_556 2_556 ?
S00A Cs01 S007 139.47(4) . 3_576 ?
Br04 Cs01 S007 73.45(2) 3_566 3_576 ?
Br03 Cs01 S007 124.74(2) 2_556 3_576 ?
S008 Cs01 S007 130.64(3) 2_556 3_576 ?
S00A Cs01 Br03 159.05(3) . 1_465 ?
Br04 Cs01 Br03 132.206(14) 3_566 1_465 ?
Br03 Cs01 Br03 86.337(8) 2_556 1_465 ?
S008 Cs01 Br03 71.04(2) 2_556 1_465 ?
S007 Cs01 Br03 61.12(2) 3_576 1_465 ?
S00A Cs01 S00A 102.37(3) . 3_576 ?
Br04 Cs01 S00A 78.59(3) 3_566 3_576 ?
Br03 Cs01 S00A 171.74(3) 2_556 3_576 ?
S008 Cs01 S00A 112.99(4) 2_556 3_576 ?
S007 Cs01 S00A 55.91(3) 3_576 3_576 ?
Br03 Cs01 S00A 87.42(3) 1_465 3_576 ?
S00A Cs01 S007 106.67(3) . 1_455 ?
Br04 Cs01 S007 56.62(2) 3_566 1_455 ?
Br03 Cs01 S007 75.63(2) 2_556 1_455 ?
S008 Cs01 S007 130.55(3) 2_556 1_455 ?
S007 Cs01 S007 60.41(3) 3_576 1_455 ?
Br03 Cs01 S007 86.93(2) 1_465 1_455 ?
S00A Cs01 S007 109.43(3) 3_576 1_455 ?
S00A Cs01 P009 128.03(3) . 3_576 ?
Br04 Cs01 P009 81.55(2) 3_566 3_576 ?
Br03 Cs01 P009 149.64(2) 2_556 3_576 ?
S008 Cs01 P009 118.94(3) 2_556 3_576 ?
S007 Cs01 P009 29.55(2) 3_576 3_576 ?
Br03 Cs01 P009 66.602(19) 1_465 3_576 ?
S00A Cs01 P009 28.12(2) 3_576 3_576 ?
S007 Cs01 P009 88.87(2) 1_455 3_576 ?
S00A Cs01 Br04 70.72(3) . 1_565 ?
Br04 Cs01 Br04 110.854(11) 3_566 1_565 ?
Br03 Cs01 Br04 116.792(12) 2_556 1_565 ?
S008 Cs01 Br04 63.42(2) 2_556 1_565 ?
S007 Cs01 Br04 112.15(2) 3_576 1_565 ?
Br03 Cs01 Br04 99.757(13) 1_465 1_565 ?
S00A Cs01 Br04 59.08(2) 3_576 1_565 ?
S007 Cs01 Br04 166.03(2) 1_455 1_565 ?
P009 Cs01 Br04 82.664(18) 3_576 1_565 ?
S00A Cs01 Cs01 52.73(3) . 3_576 ?
Br04 Cs01 Cs01 63.404(11) 3_566 3_576 ?
Br03 Cs01 Cs01 134.129(14) 2_556 3_576 ?
S008 Cs01 Cs01 106.95(2) 2_556 3_576 ?
S007 Cs01 Cs01 97.83(2) 3_576 3_576 ?
Br03 Cs01 Cs01 133.771(15) 1_465 3_576 ?
S00A Cs01 Cs01 49.64(2) 3_576 3_576 ?
S007 Cs01 Cs01 119.66(2) 1_455 3_576 ?
P009 Cs01 Cs01 76.229(19) 3_576 3_576 ?
Br04 Cs01 Cs01 47.450(10) 1_565 3_576 ?
S00A Cs01 Cs02 116.24(3) . 2_566 ?
Br04 Cs01 Cs02 140.676(13) 3_566 2_566 ?
Br03 Cs01 Cs02 109.661(12) 2_556 2_566 ?
S008 Cs01 Cs02 54.45(2) 2_556 2_566 ?
S007 Cs01 Cs02 85.40(2) 3_576 2_566 ?
Br03 Cs01 Cs02 52.228(10) 1_465 2_566 ?
S00A Cs01 Cs02 62.14(3) 3_576 2_566 ?
S007 Cs01 Cs02 137.089(19) 1_455 2_566 ?
P009 Cs01 Cs02 65.004(18) 3_576 2_566 ?
Br04 Cs01 Cs02 47.560(8) 1_565 2_566 ?
Cs01 Cs01 Cs02 87.944(11) 3_576 2_566 ?
Br04 Cs02 Br04 120.135(10) . 2_546 ?
Br04 Cs02 S00A 81.59(3) . 2_546 ?
Br04 Cs02 S00A 89.58(2) 2_546 2_546 ?
Br04 Cs02 S008 69.27(2) . 2_546 ?
Br04 Cs02 S008 58.18(2) 2_546 2_546 ?
S00A Cs02 S008 54.59(3) 2_546 2_546 ?
Br04 Cs02 Br03 59.150(11) . . ?
Br04 Cs02 Br03 166.405(16) 2_546 . ?
S00A Cs02 Br03 76.84(2) 2_546 . ?
S008 Cs02 Br03 112.64(2) 2_546 . ?
Br04 Cs02 Br03 124.135(14) . 2_646 ?
Br04 Cs02 Br03 108.037(13) 2_546 2_646 ?
S00A Cs02 Br03 127.25(3) 2_546 2_646 ?
S008 Cs02 Br03 165.90(2) 2_546 2_646 ?
Br03 Cs02 Br03 80.308(7) . 2_646 ?
Br04 Cs02 S006 126.10(2) . 4_666 ?
Br04 Cs02 S006 105.95(2) 2_546 4_666 ?
S00A Cs02 S006 71.83(3) 2_546 4_666 ?
S008 Cs02 S006 122.16(3) 2_546 4_666 ?
Br03 Cs02 S006 69.41(2) . 4_666 ?
Br03 Cs02 S006 55.669(19) 2_646 4_666 ?
Br04 Cs02 S008 109.23(2) . 1_545 ?
Br04 Cs02 S008 66.61(2) 2_546 1_545 ?
S00A Cs02 S008 156.19(3) 2_546 1_545 ?
S008 Cs02 S008 108.27(2) 2_546 1_545 ?
Br03 Cs02 S008 126.97(2) . 1_545 ?
Br03 Cs02 S008 64.910(19) 2_646 1_545 ?
S006 Cs02 S008 113.90(3) 4_666 1_545 ?
Br04 Cs02 S007 67.10(2) . 1_545 ?
Br04 Cs02 S007 110.80(2) 2_546 1_545 ?
S00A Cs02 S007 148.12(3) 2_546 1_545 ?
S008 Cs02 S007 115.25(3) 2_546 1_545 ?
Br03 Cs02 S007 81.860(19) . 1_545 ?
Br03 Cs02 S007 70.802(18) 2_646 1_545 ?
S006 Cs02 S007 121.91(2) 4_666 1_545 ?
S008 Cs02 S007 50.24(2) 1_545 1_545 ?
Br04 Cs02 P009 80.207(19) . 1_545 ?
Br04 Cs02 P009 81.86(2) 2_546 1_545 ?
S00A Cs02 P009 152.39(3) 2_546 1_545 ?
S008 Cs02 P009 99.30(2) 2_546 1_545 ?
Br03 Cs02 P009 110.56(2) . 1_545 ?
Br03 Cs02 P009 80.314(17) 2_646 1_545 ?
S006 Cs02 P009 135.77(2) 4_666 1_545 ?
S008 Cs02 P009 29.04(2) 1_545 1_545 ?
S007 Cs02 P009 28.96(2) 1_545 1_545 ?
Br04 Cs02 P009 81.43(2) . 2_546 ?
Br04 Cs02 P009 66.685(19) 2_546 2_546 ?
S00A Cs02 P009 27.66(2) 2_546 2_546 ?
S008 Cs02 P009 28.97(2) 2_546 2_546 ?
Br03 Cs02 P009 100.400(19) . 2_546 ?
Br03 Cs02 P009 147.23(2) 2_646 2_546 ?
S006 Cs02 P009 93.52(2) 4_666 2_546 ?
S008 Cs02 P009 130.61(3) 1_545 2_546 ?
S007 Cs02 P009 141.96(2) 1_545 2_546 ?
P009 Cs02 P009 128.037(15) 1_545 2_546 ?
Br04 Cs02 Cs01 156.325(13) . 2_536 ?
Br04 Cs02 Cs01 59.935(10) 2_546 2_536 ?
S00A Cs02 Cs01 121.47(3) 2_546 2_536 ?
S008 Cs02 Cs01 117.91(2) 2_546 2_536 ?
Br03 Cs02 Cs01 127.014(10) . 2_536 ?
Br03 Cs02 Cs01 48.138(9) 2_646 2_536 ?
S006 Cs02 Cs01 71.210(19) 4_666 2_536 ?
S008 Cs02 Cs01 47.518(18) 1_545 2_536 ?
S007 Cs02 Cs01 90.310(18) 1_545 2_536 ?
P009 Cs02 Cs01 76.382(18) 1_545 2_536 ?
P009 Cs02 Cs01 116.088(19) 2_546 2_536 ?
Cr05 Br03 Cs01 103.25(2) . 2_546 ?
Cr05 Br03 Cs01 100.58(2) . 1_645 ?
Cs01 Br03 Cs01 154.560(13) 2_546 1_645 ?
Cr05 Br03 Cs02 101.98(2) . . ?
Cs01 Br03 Cs02 98.080(14) 2_546 . ?
Cs01 Br03 Cs02 85.499(13) 1_645 . ?
Cr05 Br03 Cs02 105.81(2) . 2_656 ?
Cs01 Br03 Cs02 85.395(12) 2_546 2_656 ?
Cs01 Br03 Cs02 79.634(12) 1_645 2_656 ?
Cs02 Br03 Cs02 150.401(14) . 2_656 ?
Cr05 Br04 Cs01 104.23(2) . 3_566 ?
Cr05 Br04 Cs02 105.58(2) . . ?
Cs01 Br04 Cs02 109.215(16) 3_566 . ?
Cr05 Br04 Cs02 102.81(2) . 2_556 ?
Cs01 Br04 Cs02 125.609(14) 3_566 2_556 ?
Cs02 Br04 Cs02 107.546(14) . 2_556 ?
Cr05 Br04 Cs01 164.80(2) . 1_545 ?
Cs01 Br04 Cs01 69.145(11) 3_566 1_545 ?
Cs02 Br04 Cs01 89.605(12) . 1_545 ?
Cs02 Br04 Cs01 72.504(10) 2_556 1_545 ?
S008 Cr05 S007 173.25(5) . 3_666 ?
S008 Cr05 S006 82.43(4) . . ?
S007 Cr05 S006 91.43(5) 3_666 . ?
S008 Cr05 S006 93.47(5) . 3_666 ?
S007 Cr05 S006 83.01(4) 3_666 3_666 ?
S006 Cr05 S006 83.54(4) . 3_666 ?
S008 Cr05 Br04 92.84(4) . . ?
S007 Cr05 Br04 90.36(4) 3_666 . ?
S006 Cr05 Br04 93.94(3) . . ?
S006 Cr05 Br04 172.83(4) 3_666 . ?
S008 Cr05 Br03 91.38(4) . . ?
S007 Cr05 Br03 94.42(4) 3_666 . ?
S006 Cr05 Br03 171.34(4) . . ?
S006 Cr05 Br03 90.82(3) 3_666 . ?
Br04 Cr05 Br03 92.41(3) . . ?
P009 S006 Cr05 86.69(5) . . ?
P009 S006 Cr05 86.38(5) . 3_666 ?
Cr05 S006 Cr05 96.46(4) . 3_666 ?
P009 S006 Cs02 104.77(5) . 4_565 ?
Cr05 S006 Cs02 153.86(5) . 4_565 ?
Cr05 S006 Cs02 107.49(4) 3_666 4_565 ?
P009 S007 Cr05 88.64(6) . 3_666 ?
P009 S007 Cs01 91.70(5) . 3_576 ?
Cr05 S007 Cs01 103.55(4) 3_666 3_576 ?
P009 S007 Cs01 144.70(6) . 1_655 ?
Cr05 S007 Cs01 98.45(4) 3_666 1_655 ?
Cs01 S007 Cs01 119.59(3) 3_576 1_655 ?
P009 S007 Cs02 79.79(5) . 1_565 ?
Cr05 S007 Cs02 153.46(5) 3_666 1_565 ?
Cs01 S007 Cs02 100.62(3) 3_576 1_565 ?
Cs01 S007 Cs02 78.71(2) 1_655 1_565 ?
P009 S008 Cr05 88.95(6) . . ?
P009 S008 Cs01 158.97(6) . 2_546 ?
Cr05 S008 Cs01 105.64(4) . 2_546 ?
P009 S008 Cs02 89.85(5) . 2_556 ?
Cr05 S008 Cs02 103.99(4) . 2_556 ?
Cs01 S008 Cs02 100.89(3) 2_546 2_556 ?
P009 S008 Cs02 82.25(5) . 1_565 ?
Cr05 S008 Cs02 153.67(5) . 1_565 ?
Cs01 S008 Cs02 78.03(2) 2_546 1_565 ?
Cs02 S008 Cs02 100.77(3) 2_556 1_565 ?
S00A P009 S008 114.78(8) . . ?
S00A P009 S007 114.59(8) . . ?
S008 P009 S007 110.75(7) . . ?
S00A P009 S006 113.42(8) . . ?
S008 P009 S006 100.42(7) . . ?
S007 P009 S006 101.21(7) . . ?
S00A P009 Cs01 61.17(5) . 3_576 ?
S008 P009 Cs01 157.60(6) . 3_576 ?
S007 P009 Cs01 58.75(4) . 3_576 ?
S006 P009 Cs01 101.12(5) . 3_576 ?
S00A P009 Cs02 84.36(7) . 1_565 ?
S008 P009 Cs02 68.71(5) . 1_565 ?
S007 P009 Cs02 71.25(5) . 1_565 ?
S006 P009 Cs02 162.13(5) . 1_565 ?
Cs01 P009 Cs02 88.89(2) 3_576 1_565 ?
S00A P009 Cs02 60.02(5) . 2_556 ?
S008 P009 Cs02 61.18(4) . 2_556 ?
S007 P009 Cs02 160.00(6) . 2_556 ?
S006 P009 Cs02 98.37(5) . 2_556 ?
Cs01 P009 Cs02 121.09(3) 3_576 2_556 ?
Cs02 P009 Cs02 88.82(2) 1_565 2_556 ?
P009 S00A Cs01 155.34(8) . . ?
P009 S00A Cs01 90.71(6) . 3_576 ?
Cs01 S00A Cs01 77.63(3) . 3_576 ?
P009 S00A Cs02 92.32(6) . 2_556 ?
Cs01 S00A Cs02 100.91(3) . 2_556 ?
Cs01 S00A Cs02 175.19(5) 3_576 2_556 ?


# END of CIF
