#------------------------------------------------------------------------------
#$Date: 2019-08-29 11:44:09 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233560
loop_
_publ_author_name
'Verena Kaltenhauser'
'Thomas Rath'
'Wernfried Haas'
'Ana Torvisco'
'Stefan K. Muller'
'Bettina Friedel'
'Birgit Kunert'
'Robert Saf'
'Ferdinand Hofer'
'Gregor Trimmel'
_publ_section_title
;
 Bismuth sulphide-polymer nanocomposites from a highly soluble bismuth
 xanthate precursor
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7825
_journal_page_last               7832
_journal_paper_doi               10.1039/C3TC31684J
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         '2(C19 H33 Bi O3 S6), C Cl4, 4(C H3)'
_chemical_formula_sum            'C43 H78 Bi2 Cl4 O6 S12'
_chemical_formula_weight         1635.53
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.123(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5050(8)
_cell_length_b                   9.0961(3)
_cell_length_c                   29.5784(10)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.40
_cell_volume                     6364.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43646
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    6.123
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.000030(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+100.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                5157
_reflns_number_total             5602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-7825.cif
_cod_data_source_block           at27
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7233560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.963726(8) 0.48740(2) 0.809625(7) 0.01826(9) Uani 1 1 d . . .
S1 S 0.92494(7) 0.21516(16) 0.77207(5) 0.0277(3) Uani 1 1 d . . .
S2 S 0.91220(6) 0.47145(15) 0.70679(5) 0.0220(3) Uani 1 1 d . . .
C1 C 0.9087(3) 0.2875(7) 0.7175(2) 0.0287(14) Uani 1 1 d . . .
O1 O 0.8926(3) 0.2059(5) 0.67994(16) 0.0509(15) Uani 1 1 d . . .
C2 C 0.8916(4) 0.0411(8) 0.6834(3) 0.059(2) Uani 1 1 d . . .
H2 H 0.8822 0.0098 0.7129 0.071 Uiso 1 1 calc R . .
C3 C 0.8483(5) -0.0059(8) 0.6428(3) 0.065(3) Uani 1 1 d . . .
C4 C 0.8554(4) 0.0402(10) 0.5961(3) 0.057(2) Uani 1 1 d . . .
H4A H 0.8650 0.1449 0.5970 0.086 Uiso 1 1 calc R . .
H4B H 0.8200 0.0232 0.5720 0.086 Uiso 1 1 calc R . .
H4C H 0.8858 -0.0173 0.5888 0.086 Uiso 1 1 calc R . .
C5 C 0.7898(3) 0.0695(10) 0.6537(4) 0.072(3) Uani 1 1 d . . .
H5A H 0.7908 0.0547 0.6867 0.108 Uiso 1 1 calc R . .
H5B H 0.7560 0.0224 0.6339 0.108 Uiso 1 1 calc R . .
H5C H 0.7889 0.1750 0.6468 0.108 Uiso 1 1 calc R . .
C6 C 0.8414(4) -0.1729(8) 0.6445(3) 0.052(2) Uani 1 1 d . . .
H6A H 0.8733 -0.2211 0.6364 0.078 Uiso 1 1 calc R . .
H6B H 0.8061 -0.2023 0.6221 0.078 Uiso 1 1 calc R . .
H6C H 0.8404 -0.2023 0.6762 0.078 Uiso 1 1 calc R . .
C7 C 0.9489(3) -0.0247(8) 0.6806(4) 0.055(2) Uani 1 1 d . . .
H7A H 0.9542 -0.0071 0.6493 0.083 Uiso 1 1 calc R . .
H7B H 0.9491 -0.1307 0.6865 0.083 Uiso 1 1 calc R . .
H7C H 0.9796 0.0222 0.7042 0.083 Uiso 1 1 calc R . .
S3 S 1.00198(7) 0.31169(18) 0.88542(5) 0.0292(3) Uani 1 1 d . . .
S4 S 1.02373(7) 0.63368(19) 0.89230(6) 0.0340(4) Uani 1 1 d . . .
C8 C 1.0357(3) 0.4618(8) 0.9140(2) 0.0344(15) Uani 1 1 d . . .
C9 C 1.1037(5) 0.5453(12) 0.9856(4) 0.083(4) Uani 1 1 d . . .
H9 H 1.0996 0.6426 0.9693 0.100 Uiso 1 1 calc R . .
C10 C 1.1612(5) 0.5009(11) 0.9995(4) 0.076(3) Uani 1 1 d . . .
C11 C 1.1776(4) 0.4958(11) 0.9505(3) 0.065(3) Uani 1 1 d . . .
H11A H 1.1594 0.4110 0.9323 0.098 Uiso 1 1 calc R . .
H11B H 1.2187 0.4872 0.9563 0.098 Uiso 1 1 calc R . .
H11C H 1.1648 0.5863 0.9329 0.098 Uiso 1 1 calc R . .
C12 C 1.1735(4) 0.3548(10) 1.0266(3) 0.065(3) Uani 1 1 d . . .
H12A H 1.1647 0.3651 1.0569 0.097 Uiso 1 1 calc R . .
H12B H 1.2136 0.3298 1.0317 0.097 Uiso 1 1 calc R . .
H12C H 1.1502 0.2766 1.0085 0.097 Uiso 1 1 calc R . .
C13 C 1.1944(4) 0.6265(12) 1.0311(4) 0.093(4) Uani 1 1 d . . .
H13A H 1.1851 0.7211 1.0151 0.139 Uiso 1 1 calc R . .
H13B H 1.2351 0.6084 1.0372 0.139 Uiso 1 1 calc R . .
H13C H 1.1839 0.6288 1.0608 0.139 Uiso 1 1 calc R . .
C14 C 1.0778(5) 0.5507(14) 1.0309(3) 0.083(4) Uani 1 1 d . . .
H14A H 1.0390 0.5884 1.0215 0.125 Uiso 1 1 calc R . .
H14B H 1.1011 0.6156 1.0548 0.125 Uiso 1 1 calc R . .
H14C H 1.0778 0.4515 1.0438 0.125 Uiso 1 1 calc R . .
O2 O 1.0711(2) 0.4302(6) 0.95465(18) 0.0554(15) Uani 1 1 d . . .
S5 S 0.86965(7) 0.53806(16) 0.83221(6) 0.0281(3) Uani 1 1 d . . .
S6 S 0.91809(7) 0.78889(16) 0.79000(6) 0.0304(4) Uani 1 1 d . . .
C15 C 0.8712(3) 0.7198(7) 0.8160(2) 0.0336(15) Uani 1 1 d . . .
O3 O 0.8306(3) 0.7944(6) 0.8270(3) 0.077(2) Uani 1 1 d . . .
C16 C 0.8229(7) 0.9534(10) 0.8164(5) 0.126(7) Uani 1 1 d . . .
H16 H 0.8517 1.0026 0.8030 0.151 Uiso 1 1 calc R . .
C17 C 0.8040(10) 1.0216(11) 0.8412(8) 0.195(13) Uani 1 1 d . . .
C18 C 0.7689(6) 0.9812(9) 0.8744(5) 0.088(4) Uani 1 1 d . . .
H18A H 0.7287 0.9933 0.8586 0.132 Uiso 1 1 calc R . .
H18B H 0.7789 1.0455 0.9020 0.132 Uiso 1 1 calc R . .
H18C H 0.7762 0.8787 0.8843 0.132 Uiso 1 1 calc R . .
C19 C 0.7978(8) 1.1893(11) 0.8313(7) 0.179(10) Uani 1 1 d . . .
H19A H 0.8298 1.2241 0.8201 0.269 Uiso 1 1 calc R . .
H19B H 0.7972 1.2414 0.8602 0.269 Uiso 1 1 calc R . .
H19C H 0.7625 1.2083 0.8074 0.269 Uiso 1 1 calc R . .
C20 C 0.8817(5) 1.0204(11) 0.8768(4) 0.080(3) Uani 1 1 d . . .
H20A H 0.8902 0.9270 0.8936 0.120 Uiso 1 1 calc R . .
H20B H 0.8883 1.1017 0.8993 0.120 Uiso 1 1 calc R . .
H20C H 0.9061 1.0320 0.8556 0.120 Uiso 1 1 calc R . .
C21 C 0.7485(4) 0.9387(14) 0.7773(4) 0.081(3) Uani 1 1 d . . .
H21A H 0.7491 0.8831 0.7490 0.121 Uiso 1 1 calc R . .
H21B H 0.7335 1.0375 0.7684 0.121 Uiso 1 1 calc R . .
H21C H 0.7245 0.8880 0.7941 0.121 Uiso 1 1 calc R . .
C22 C -0.0021(8) 0.033(3) -0.0163(6) 0.067(6) Uani 0.50 1 d P . .
Cl1 Cl 0.0395(3) 0.1422(6) 0.0122(3) 0.100(2) Uani 0.50 1 d P . .
Cl2 Cl 0.0685(3) -0.0244(6) -0.0108(2) 0.185(3) Uani 1 1 d . . .
Cl3 Cl -0.0056(3) 0.1364(9) 0.0288(3) 0.124(3) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S5 Bi1 S3 91.74(5) . .
S5 Bi1 S1 91.54(5) . .
S3 Bi1 S1 79.26(5) . .
S5 Bi1 S4 89.45(5) . .
S3 Bi1 S4 64.79(5) . .
S1 Bi1 S4 144.06(5) . .
S5 Bi1 S6 64.65(4) . .
S3 Bi1 S6 137.63(5) . .
S1 Bi1 S6 132.43(5) . .
S4 Bi1 S6 79.56(5) . .
S5 Bi1 S2 95.91(5) . .
S3 Bi1 S2 141.12(4) . .
S1 Bi1 S2 62.51(4) . .
S4 Bi1 S2 152.94(5) . .
S6 Bi1 S2 78.88(4) . .
C1 S1 Bi1 90.3(2) . .
C1 S2 Bi1 83.5(2) . .
O1 C1 S1 122.2(5) . .
O1 C1 S2 114.6(4) . .
S1 C1 S2 123.2(4) . .
C1 O1 C2 121.0(6) . .
C3 C2 O1 105.1(7) . .
C3 C2 C7 108.8(8) . .
O1 C2 C7 110.5(7) . .
C3 C2 H2 110.7 . .
O1 C2 H2 110.7 . .
C7 C2 H2 110.7 . .
C2 C3 C4 116.5(9) . .
C2 C3 C6 109.2(8) . .
C4 C3 C6 110.4(7) . .
C2 C3 C5 101.4(7) . .
C4 C3 C5 111.7(8) . .
C6 C3 C5 106.8(8) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 S3 Bi1 87.5(2) . .
C8 S4 Bi1 83.9(2) . .
O2 C8 S4 123.9(5) . .
O2 C8 S3 113.4(5) . .
S4 C8 S3 122.7(4) . .
C10 C9 O2 108.2(9) . .
C10 C9 C14 109.9(9) . .
O2 C9 C14 105.6(8) . .
C10 C9 H9 111.0 . .
O2 C9 H9 111.0 . .
C14 C9 H9 111.0 . .
C9 C10 C12 116.2(10) . .
C9 C10 C13 106.8(9) . .
C12 C10 C13 108.6(8) . .
C9 C10 C11 102.1(9) . .
C12 C10 C11 112.6(9) . .
C13 C10 C11 110.3(10) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8 O2 C9 122.1(7) . .
C15 S5 Bi1 90.7(2) . .
C15 S6 Bi1 80.3(2) . .
O3 C15 S6 125.4(5) . .
O3 C15 S5 110.6(5) . .
S6 C15 S5 124.0(4) . .
C15 O3 C16 121.0(6) . .
C17 C16 O3 116.3(9) . .
C17 C16 C21 86.8(17) . .
O3 C16 C21 96.3(10) . .
C17 C16 H16 117.1 . .
O3 C16 H16 117.1 . .
C21 C16 H16 117.1 . .
C16 C17 C18 132.7(11) . .
C16 C17 C19 116.5(11) . .
C18 C17 C19 108.5(8) . .
C16 C17 C20 80.7(15) . .
C18 C17 C20 107.0(15) . .
C19 C17 C20 98.2(15) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C22 Cl1 89(2) 5 .
C22 C22 Cl3 72(2) 5 5
Cl1 C22 Cl3 131.0(14) . 5
C22 C22 Cl3 68(2) 5 .
Cl1 C22 Cl3 49.1(7) . .
Cl3 C22 Cl3 139.9(13) 5 .
C22 C22 Cl2 84(2) 5 .
Cl1 C22 Cl2 69.1(8) . .
Cl3 C22 Cl2 64.4(9) 5 .
Cl3 C22 Cl2 110.4(11) . .
C22 C22 Cl1 54.4(18) 5 5
Cl1 C22 Cl1 143.0(12) . 5
Cl3 C22 Cl1 44.1(7) 5 5
Cl3 C22 Cl1 107.7(9) . 5
Cl2 C22 Cl1 103.1(12) . 5
C22 C22 Cl2 62.1(15) 5 5
Cl1 C22 Cl2 107.6(11) . 5
Cl3 C22 Cl2 102.2(10) 5 5
Cl3 C22 Cl2 58.5(6) . 5
Cl2 C22 Cl2 146.1(12) . 5
Cl1 C22 Cl2 58.1(5) 5 5
Cl3 Cl1 C22 71.1(7) . .
Cl3 Cl1 C22 57.8(7) . 5
C22 Cl1 C22 37.0(12) . 5
Cl3 Cl1 Cl2 122.4(5) . .
C22 Cl1 Cl2 62.0(8) . .
C22 Cl1 Cl2 64.6(7) 5 .
C22 Cl2 Cl3 53.3(8) . 5
C22 Cl2 Cl1 48.8(8) . .
Cl3 Cl2 Cl1 100.8(5) 5 .
C22 Cl2 C22 33.9(12) . 5
Cl3 Cl2 C22 51.3(7) 5 5
Cl1 Cl2 C22 57.3(7) . 5
Cl1 Cl3 C22 78.1(7) . 5
Cl1 Cl3 C22 59.9(7) . .
C22 Cl3 C22 40.1(13) 5 .
Cl1 Cl3 Cl2 130.1(5) . 5
C22 Cl3 Cl2 62.2(7) 5 5
C22 Cl3 Cl2 70.2(7) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S5 2.6032(15) .
Bi1 S3 2.7134(15) .
Bi1 S1 2.7782(15) .
Bi1 S4 2.8350(16) .
Bi1 S6 2.9614(16) .
Bi1 S2 2.9772(14) .
S1 C1 1.692(6) .
S2 C1 1.709(6) .
C1 O1 1.308(7) .
O1 C2 1.503(9) .
C2 C3 1.444(13) .
C2 C7 1.547(12) .
C2 H2 1.0000 .
C3 C4 1.496(12) .
C3 C6 1.531(10) .
C3 C5 1.693(14) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
S3 C8 1.702(7) .
S4 C8 1.687(7) .
C8 O2 1.317(8) .
C9 C10 1.419(15) .
C9 O2 1.480(11) .
C9 C14 1.626(15) .
C9 H9 1.0000 .
C10 C12 1.541(13) .
C10 C13 1.563(14) .
C10 C11 1.604(15) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
S5 C15 1.725(6) .
S6 C15 1.663(6) .
C15 O3 1.314(8) .
O3 C16 1.482(9) .
C16 C17 1.146(14) .
C16 C21 1.89(2) .
C16 H16 1.0000 .
C17 C18 1.511(12) .
C17 C19 1.553(12) .
C17 C20 1.92(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C22 1.12(4) 5
C22 Cl1 1.51(2) .
C22 Cl3 1.61(2) 5
C22 Cl3 1.65(2) .
C22 Cl2 1.77(2) .
C22 Cl1 1.86(2) 5
C22 Cl2 1.996(17) 5
Cl1 Cl3 1.321(10) .
Cl1 C22 1.86(2) 5
Cl1 Cl2 1.877(8) .
Cl2 Cl3 1.809(10) 5
Cl2 C22 1.996(17) 5
Cl3 C22 1.61(2) 5
Cl3 Cl2 1.809(10) 5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S5 Bi1 S1 C1 99.9(2) . . . .
S3 Bi1 S1 C1 -168.6(2) . . . .
S4 Bi1 S1 C1 -168.9(2) . . . .
S6 Bi1 S1 C1 43.7(2) . . . .
S2 Bi1 S1 C1 4.1(2) . . . .
S5 Bi1 S2 C1 -92.7(2) . . . .
S3 Bi1 S2 C1 7.5(2) . . . .
S1 Bi1 S2 C1 -4.1(2) . . . .
S4 Bi1 S2 C1 166.8(2) . . . .
S6 Bi1 S2 C1 -155.4(2) . . . .
Bi1 S1 C1 O1 172.2(6) . . . .
Bi1 S1 C1 S2 -7.6(4) . . . .
Bi1 S2 C1 O1 -172.6(5) . . . .
Bi1 S2 C1 S1 7.1(4) . . . .
S1 C1 O1 C2 -4.3(10) . . . .
S2 C1 O1 C2 175.4(6) . . . .
C1 O1 C2 C3 152.3(8) . . . .
C1 O1 C2 C7 -90.5(9) . . . .
O1 C2 C3 C4 57.4(11) . . . .
C7 C2 C3 C4 -61.1(10) . . . .
O1 C2 C3 C6 -176.7(8) . . . .
C7 C2 C3 C6 64.9(10) . . . .
O1 C2 C3 C5 -64.2(8) . . . .
C7 C2 C3 C5 177.4(6) . . . .
S5 Bi1 S3 C8 -94.6(2) . . . .
S1 Bi1 S3 C8 174.2(2) . . . .
S4 Bi1 S3 C8 -6.0(2) . . . .
S6 Bi1 S3 C8 -41.6(3) . . . .
S2 Bi1 S3 C8 163.8(2) . . . .
S5 Bi1 S4 C8 98.3(2) . . . .
S3 Bi1 S4 C8 6.1(2) . . . .
S1 Bi1 S4 C8 6.4(3) . . . .
S6 Bi1 S4 C8 162.6(2) . . . .
S2 Bi1 S4 C8 -159.8(2) . . . .
Bi1 S4 C8 O2 170.5(6) . . . .
Bi1 S4 C8 S3 -10.5(4) . . . .
Bi1 S3 C8 O2 -170.0(5) . . . .
Bi1 S3 C8 S4 10.9(4) . . . .
O2 C9 C10 C12 -60.1(13) . . . .
C14 C9 C10 C12 54.7(12) . . . .
O2 C9 C10 C13 178.7(9) . . . .
C14 C9 C10 C13 -66.5(12) . . . .
O2 C9 C10 C11 62.9(10) . . . .
C14 C9 C10 C11 177.7(8) . . . .
S4 C8 O2 C9 0.6(11) . . . .
S3 C8 O2 C9 -178.5(7) . . . .
C10 C9 O2 C8 -131.0(9) . . . .
C14 C9 O2 C8 111.4(9) . . . .
S3 Bi1 S5 C15 140.1(3) . . . .
S1 Bi1 S5 C15 -140.6(3) . . . .
S4 Bi1 S5 C15 75.3(3) . . . .
S6 Bi1 S5 C15 -3.4(2) . . . .
S2 Bi1 S5 C15 -78.1(3) . . . .
S5 Bi1 S6 C15 3.6(3) . . . .
S3 Bi1 S6 C15 -58.4(3) . . . .
S1 Bi1 S6 C15 70.5(3) . . . .
S4 Bi1 S6 C15 -90.8(3) . . . .
S2 Bi1 S6 C15 105.7(3) . . . .
Bi1 S6 C15 O3 174.1(8) . . . .
Bi1 S6 C15 S5 -5.9(4) . . . .
Bi1 S5 C15 O3 -173.4(6) . . . .
Bi1 S5 C15 S6 6.6(5) . . . .
S6 C15 O3 C16 0.2(14) . . . .
S5 C15 O3 C16 -179.8(10) . . . .
C15 O3 C16 C17 -150(2) . . . .
C15 O3 C16 C21 120.1(9) . . . .
O3 C16 C17 C18 -21(4) . . . .
C21 C16 C17 C18 74(3) . . . .
O3 C16 C17 C19 177.9(18) . . . .
C21 C16 C17 C19 -87(2) . . . .
O3 C16 C17 C20 83.3(16) . . . .
C21 C16 C17 C20 178.7(7) . . . .
C22 C22 Cl1 Cl3 -61.3(19) 5 . . .
Cl3 C22 Cl1 Cl3 -126.0(15) 5 . . .
Cl2 C22 Cl1 Cl3 -145.4(9) . . . .
Cl1 C22 Cl1 Cl3 -61.3(19) 5 . . .
Cl2 C22 Cl1 Cl3 -1.3(9) 5 . . .
Cl3 C22 Cl1 C22 -65(2) 5 . . 5
Cl3 C22 Cl1 C22 61.3(19) . . . 5
Cl2 C22 Cl1 C22 -84(2) . . . 5
Cl1 C22 Cl1 C22 -0.001(5) 5 . . 5
Cl2 C22 Cl1 C22 60.1(15) 5 . . 5
C22 C22 Cl1 Cl2 84(2) 5 . . .
Cl3 C22 Cl1 Cl2 19.5(11) 5 . . .
Cl3 C22 Cl1 Cl2 145.4(9) . . . .
Cl1 C22 Cl1 Cl2 84(2) 5 . . .
Cl2 C22 Cl1 Cl2 144.2(13) 5 . . .
C22 C22 Cl2 Cl3 73(2) 5 . . 5
Cl1 C22 Cl2 Cl3 163.8(11) . . . 5
Cl3 C22 Cl2 Cl3 136.6(13) . . . 5
Cl1 C22 Cl2 Cl3 21.8(6) 5 . . 5
Cl2 C22 Cl2 Cl3 73(2) 5 . . 5
C22 C22 Cl2 Cl1 -91(2) 5 . . .
Cl3 C22 Cl2 Cl1 -163.8(11) 5 . . .
Cl3 C22 Cl2 Cl1 -27.2(8) . . . .
Cl1 C22 Cl2 Cl1 -142.0(11) 5 . . .
Cl2 C22 Cl2 Cl1 -91(2) 5 . . .
Cl1 C22 Cl2 C22 91(2) . . . 5
Cl3 C22 Cl2 C22 -73(2) 5 . . 5
Cl3 C22 Cl2 C22 63.5(18) . . . 5
Cl1 C22 Cl2 C22 -51.3(18) 5 . . 5
Cl2 C22 Cl2 C22 0.000(5) 5 . . 5
Cl3 Cl1 Cl2 C22 39.5(10) . . . .
C22 Cl1 Cl2 C22 41.6(14) 5 . . .
Cl3 Cl1 Cl2 Cl3 26.3(10) . . . 5
C22 Cl1 Cl2 Cl3 -13.2(9) . . . 5
C22 Cl1 Cl2 Cl3 28.4(8) 5 . . 5
Cl3 Cl1 Cl2 C22 -2.1(9) . . . 5
C22 Cl1 Cl2 C22 -41.6(14) . . . 5
C22 Cl1 Cl3 C22 38.6(15) . . . 5
Cl2 Cl1 Cl3 C22 2.2(10) . . . 5
C22 Cl1 Cl3 C22 -38.6(15) 5 . . .
Cl2 Cl1 Cl3 C22 -36.4(11) . . . .
C22 Cl1 Cl3 Cl2 1.7(12) . . . 5
C22 Cl1 Cl3 Cl2 -36.9(10) 5 . . 5
Cl2 Cl1 Cl3 Cl2 -34.7(13) . . . 5
C22 C22 Cl3 Cl1 109(2) 5 . . .
Cl3 C22 Cl3 Cl1 109(2) 5 . . .
Cl2 C22 Cl3 Cl1 34.4(8) . . . .
Cl1 C22 Cl3 Cl1 146.3(14) 5 . . .
Cl2 C22 Cl3 Cl1 178.6(10) 5 . . .
Cl1 C22 Cl3 C22 -109(2) . . . 5
Cl3 C22 Cl3 C22 -0.007(2) 5 . . 5
Cl2 C22 Cl3 C22 -74(2) . . . 5
Cl1 C22 Cl3 C22 37.7(12) 5 . . 5
Cl2 C22 Cl3 C22 70.0(17) 5 . . 5
C22 C22 Cl3 Cl2 -70.0(17) 5 . . 5
Cl1 C22 Cl3 Cl2 -178.6(10) . . . 5
Cl3 C22 Cl3 Cl2 -70.0(17) 5 . . 5
Cl2 C22 Cl3 Cl2 -144.2(12) . . . 5
Cl1 C22 Cl3 Cl2 -32.3(8) 5 . . 5
