#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310119.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_4310119
loop_
_publ_author_name
'Kunhao Li'
'Hanhui Xu'
'Zhengtao Xu'
'Matthias Zeller'
'Allen D. Hunter'
_publ_section_title
;
Semiconductive Coordination Networks from Bismuth(III) Bromide and
1,2-Bis(methylthio)phenylacetylene-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8855
_journal_page_last               8860
_journal_paper_doi               10.1021/ic0512734
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H30 Bi2 Br6 S6'
_chemical_formula_weight         1552.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.579(2)
_cell_angle_beta                 98.847(2)
_cell_angle_gamma                110.781(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9885(10)
_cell_length_b                   11.9178(12)
_cell_length_c                   20.045(2)
_cell_measurement_reflns_used    7816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.27
_cell_volume                     2191.6(4)
_computing_cell_refinement       'SAINT+ 6.45 (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 1997-2002)'
_computing_data_reduction        'SAINT+ 6.45'
_computing_molecular_graphics    'SHELXTL 6.10'
_computing_publication_material  'SHELXTL 6.10'
_computing_structure_refinement  'SHELXTL 6.10'
_computing_structure_solution    'SHELXTL 6.10 (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22815
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.801
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.1313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT+; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.086
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0431P)²+20.6183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                9644
_reflns_number_total             10850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0512734si20050728_012427_2.cif
_cod_data_source_block           L22BiBr3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.39369(3) 0.47695(2) 0.264902(12) 0.02453(7) Uani 1 1 d . . .
Bi2 Bi 0.42265(3) 0.30984(2) 0.479812(17) 0.03779(9) Uani 1 1 d . . .
Br1 Br 0.33574(7) 0.34360(6) 0.14887(3) 0.03024(15) Uani 1 1 d . . .
Br2 Br 0.14814(9) 0.52152(8) 0.23350(4) 0.04248(19) Uani 1 1 d . . .
Br3 Br 0.29590(13) 0.26717(8) 0.32581(5) 0.0564(3) Uani 1 1 d . A .
Br4 Br 0.51978(9) 0.14252(7) 0.44475(4) 0.03986(18) Uani 1 1 d . A .
Br5A Br 0.63910(19) 0.48345(14) 0.42785(9) 0.0295(3) Uani 0.50 1 d P A 1
Br5B Br 0.68872(19) 0.49163(14) 0.46463(13) 0.0418(4) Uani 0.50 1 d P . 2
Br6A Br 0.58020(19) 0.35205(19) 0.59699(9) 0.0355(4) Uani 0.50 1 d P A 3
Br6B Br 0.5523(2) 0.30343(17) 0.61759(9) 0.0349(4) Uani 0.50 1 d P A 4
C1 C 0.0142(7) 0.2049(6) 0.8602(3) 0.0290(14) Uani 1 1 d . . .
C2 C -0.0621(7) 0.2615(7) 0.8929(3) 0.0296(14) Uani 1 1 d . . .
H2 H -0.1202 0.2983 0.8673 0.035 Uiso 1 1 calc R . .
C3 C -0.0535(7) 0.2642(7) 0.9628(4) 0.0299(14) Uani 1 1 d . . .
C4 C 0.0323(7) 0.2098(7) 1.0003(3) 0.0300(14) Uani 1 1 d . . .
H4 H 0.0374 0.2104 1.0481 0.036 Uiso 1 1 calc R . .
C5 C 0.1109(7) 0.1544(6) 0.9674(4) 0.0296(14) Uani 1 1 d . . .
C6 C 0.1007(7) 0.1517(6) 0.8974(4) 0.0293(14) Uani 1 1 d . . .
H6 H 0.1527 0.1135 0.8749 0.035 Uiso 1 1 calc R . .
C7 C 0.0103(7) 0.2079(6) 0.7885(3) 0.0276(13) Uani 1 1 d . . .
C8 C 0.0095(7) 0.2130(6) 0.7286(4) 0.0276(13) Uani 1 1 d . . .
C9 C 0.0097(7) 0.2192(6) 0.6572(4) 0.0280(13) Uani 1 1 d . . .
C10 C -0.0642(9) 0.2820(9) 0.6205(5) 0.047(2) Uani 1 1 d . . .
H10 H -0.1172 0.3204 0.6422 0.057 Uiso 1 1 calc R . .
C11 C -0.0604(11) 0.2882(12) 0.5527(5) 0.064(3) Uani 1 1 d . . .
H11 H -0.1157 0.3274 0.5272 0.077 Uiso 1 1 calc R . .
C12 C 0.0228(9) 0.2384(10) 0.5200(4) 0.049(2) Uani 1 1 d . A .
C13 C 0.0945(7) 0.1733(7) 0.5577(3) 0.0293(14) Uani 1 1 d . . .
C14 C 0.0882(7) 0.1642(6) 0.6257(3) 0.0260(13) Uani 1 1 d . A .
H14 H 0.1377 0.1203 0.6508 0.031 Uiso 1 1 calc R . .
C15 C -0.006(2) 0.373(2) 0.4127(8) 0.170(12) Uani 1 1 d . A .
H15A H -0.1114 0.3497 0.4070 0.255 Uiso 1 1 calc R . .
H15B H 0.0262 0.3982 0.3700 0.255 Uiso 1 1 calc R . .
H15C H 0.0418 0.4403 0.4487 0.255 Uiso 1 1 calc R . .
C16 C 0.2743(17) 0.0408(12) 0.5767(7) 0.097(6) Uani 1 1 d . . .
H16A H 0.3294 0.1035 0.6144 0.146 Uiso 1 1 calc R A .
H16B H 0.3407 0.0095 0.5579 0.146 Uiso 1 1 calc R . .
H16C H 0.2003 -0.0250 0.5933 0.146 Uiso 1 1 calc R . .
C17 C 0.2141(8) 0.1133(7) 1.0071(4) 0.0321(15) Uani 1 1 d . . .
C18 C 0.3089(8) 0.0919(6) 1.0425(4) 0.0316(15) Uani 1 1 d . . .
C19 C 0.4308(8) 0.0783(6) 1.0842(4) 0.0314(15) Uani 1 1 d . . .
C20 C 0.5651(9) 0.1131(7) 1.0632(4) 0.0376(17) Uani 1 1 d . . .
H20 H 0.5740 0.1407 1.0198 0.045 Uiso 1 1 calc R . .
C21 C 0.6856(8) 0.1075(7) 1.1055(5) 0.0390(18) Uani 1 1 d . . .
H21 H 0.7766 0.1313 1.0907 0.047 Uiso 1 1 calc R . .
C22 C 0.6753(8) 0.0677(6) 1.1693(4) 0.0334(16) Uani 1 1 d . . .
C23 C 0.5389(7) 0.0304(6) 1.1902(4) 0.0300(14) Uani 1 1 d . . .
C24 C 0.4186(8) 0.0358(6) 1.1477(4) 0.0316(15) Uani 1 1 d . . .
H24 H 0.3268 0.0104 1.1619 0.038 Uiso 1 1 calc R . .
C25 C 0.9768(8) 0.1375(8) 1.1859(6) 0.051(2) Uani 1 1 d . . .
H25A H 0.9641 0.0928 1.1417 0.077 Uiso 1 1 calc R . .
H25B H 1.0673 0.1409 1.2144 0.077 Uiso 1 1 calc R . .
H25C H 0.9814 0.2198 1.1793 0.077 Uiso 1 1 calc R . .
C26 C 0.3489(8) -0.0593(8) 1.2805(4) 0.0409(18) Uani 1 1 d . . .
H26A H 0.3194 0.0103 1.2744 0.061 Uiso 1 1 calc R . .
H26B H 0.3374 -0.0843 1.3259 0.061 Uiso 1 1 calc R . .
H26C H 0.2876 -0.1261 1.2461 0.061 Uiso 1 1 calc R . .
C27 C -0.1242(7) 0.3273(7) 0.9982(4) 0.0312(15) Uani 1 1 d . . .
C28 C -0.1788(7) 0.3827(7) 1.0287(4) 0.0331(15) Uani 1 1 d . . .
C29 C -0.2407(7) 0.4511(7) 1.0669(4) 0.0320(15) Uani 1 1 d . . .
C30 C -0.3036(7) 0.5274(7) 1.0365(4) 0.0320(15) Uani 1 1 d . . .
H30 H -0.3092 0.5331 0.9891 0.038 Uiso 1 1 calc R . .
C31 C -0.3583(7) 0.5957(6) 1.0747(3) 0.0284(14) Uani 1 1 d . . .
H31 H -0.3995 0.6487 1.0536 0.034 Uiso 1 1 calc R . .
C32 C -0.3523(7) 0.5858(6) 1.1442(3) 0.0259(13) Uani 1 1 d . . .
C33 C -0.2936(7) 0.5070(6) 1.1750(3) 0.0257(13) Uani 1 1 d . . .
C34 C -0.2368(7) 0.4406(6) 1.1364(3) 0.0279(14) Uani 1 1 d . . .
H34 H -0.1952 0.3878 1.1574 0.033 Uiso 1 1 calc R . .
S5 S -0.41408(19) 0.67563(15) 1.19606(9) 0.0287(3) Uani 1 1 d . . .
S6 S -0.29032(18) 0.49340(16) 1.26301(9) 0.0278(3) Uani 1 1 d . . .
C35 C -0.5381(9) 0.7184(8) 1.1366(4) 0.0384(17) Uani 1 1 d . . .
H35A H -0.4832 0.7749 1.1077 0.058 Uiso 1 1 calc R . .
H35B H -0.5898 0.7573 1.1616 0.058 Uiso 1 1 calc R . .
H35C H -0.6086 0.6463 1.1083 0.058 Uiso 1 1 calc R . .
C36 C -0.3144(10) 0.3367(7) 1.2672(5) 0.0428(19) Uani 1 1 d . . .
H36A H -0.3927 0.2869 1.2304 0.064 Uiso 1 1 calc R . .
H36B H -0.3400 0.3125 1.3110 0.064 Uiso 1 1 calc R . .
H36C H -0.2237 0.3255 1.2624 0.064 Uiso 1 1 calc R . .
S1 S 0.0431(3) 0.2484(5) 0.43510(12) 0.0963(15) Uani 1 1 d . . .
S2 S 0.1879(2) 0.10349(17) 0.51231(11) 0.0405(5) Uani 1 1 d . A .
S3 S 0.8252(2) 0.06262(19) 1.22665(13) 0.0432(5) Uani 1 1 d . . .
S4 S 0.5356(2) -0.0184(2) 1.27188(11) 0.0407(4) Uani 1 1 d . . .
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'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 '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'
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
Br1 Bi1 Br2 91.28(2) . . ?
Br1 Bi1 Br3 88.26(3) . . ?
Br2 Bi1 Br3 101.13(3) . . ?
Br1 Bi1 S5 85.52(4) . 1_654 ?
Br2 Bi1 S5 97.97(4) . 1_654 ?
Br3 Bi1 S5 160.02(4) . 1_654 ?
Br1 Bi1 S6 83.54(3) . 1_654 ?
Br2 Bi1 S6 158.85(4) . 1_654 ?
Br3 Bi1 S6 99.19(4) . 1_654 ?
S5 Bi1 S6 61.26(5) 1_654 1_654 ?
Br6A Bi2 Br4 91.21(5) . . ?
Br6A Bi2 Br5A 92.18(6) . . ?
Br4 Bi2 Br5A 90.93(4) . . ?
Br6A Bi2 Br5B 75.83(7) . . ?
Br4 Bi2 Br5B 90.15(4) . . ?
Br5A Bi2 Br5B 16.38(5) . . ?
Br6A Bi2 Br6B 13.58(5) . . ?
Br4 Bi2 Br6B 87.09(4) . . ?
Br5A Bi2 Br6B 105.17(6) . . ?
Br5B Bi2 Br6B 88.79(7) . . ?
Br6A Bi2 S2 95.20(7) . . ?
Br4 Bi2 S2 82.55(4) . . ?
Br5A Bi2 S2 170.24(5) . . ?
Br5B Bi2 S2 168.37(7) . . ?
Br6B Bi2 S2 81.84(6) . . ?
Br6A Bi2 Br3 167.08(5) . . ?
Br4 Bi2 Br3 81.03(3) . . ?
Br5A Bi2 Br3 77.73(4) . . ?
Br5B Bi2 Br3 93.77(6) . . ?
Br6B Bi2 Br3 167.85(4) . . ?
S2 Bi2 Br3 94.02(5) . . ?
Br6A Bi2 Br5B 84.38(6) . 2_666 ?
Br4 Bi2 Br5B 175.11(5) . 2_666 ?
Br5A Bi2 Br5B 91.35(4) . 2_666 ?
Br5B Bi2 Br5B 90.82(4) . 2_666 ?
Br6B Bi2 Br5B 88.13(6) . 2_666 ?
S2 Bi2 Br5B 95.71(5) . 2_666 ?
Br3 Bi2 Br5B 103.69(5) . 2_666 ?
Bi1 Br3 Bi2 111.32(3) . . ?
Bi2 Br5B Bi2 89.18(4) . 2_666 ?
C6 C1 C2 120.4(6) . . ?
C6 C1 C7 119.9(6) . . ?
C2 C1 C7 119.7(7) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 C27 121.5(7) . . ?
C4 C3 C27 118.8(6) . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 C17 120.2(6) . . ?
C4 C5 C17 119.7(6) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C1 178.5(8) . . ?
C7 C8 C9 179.6(7) . . ?
C10 C9 C14 120.2(7) . . ?
C10 C9 C8 120.6(6) . . ?
C14 C9 C8 119.2(6) . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.8(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.7(7) . . ?
C11 C12 S1 125.4(7) . . ?
C13 C12 S1 116.9(6) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 S2 123.5(6) . . ?
C12 C13 S2 115.8(5) . . ?
C13 C14 C9 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C5 172.9(8) . . ?
C17 C18 C19 174.4(8) . . ?
C20 C19 C24 119.3(7) . . ?
C20 C19 C18 120.1(7) . . ?
C24 C19 C18 120.5(6) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.0(7) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 S3 123.4(6) . . ?
C23 C22 S3 117.6(6) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 S4 124.1(5) . . ?
C22 C23 S4 116.1(6) . . ?
C23 C24 C19 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
S3 C25 H25A 109.5 . . ?
S3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S4 C26 H26A 109.5 . . ?
S4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C3 177.8(8) . . ?
C27 C28 C29 178.4(8) . . ?
C30 C29 C34 119.2(7) . . ?
C30 C29 C28 121.7(7) . . ?
C34 C29 C28 119.1(7) . . ?
C29 C30 C31 120.8(7) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 S5 118.2(5) . . ?
C31 C32 S5 121.4(5) . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 S6 119.7(5) . . ?
C34 C33 S6 120.9(5) . . ?
C33 C34 C29 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C32 S5 C35 103.9(3) . . ?
C32 S5 Bi1 98.3(2) . 1_456 ?
C35 S5 Bi1 105.1(3) . 1_456 ?
C33 S6 C36 102.0(4) . . ?
C33 S6 Bi1 97.2(2) . 1_456 ?
C36 S6 Bi1 99.6(3) . 1_456 ?
S5 C35 H35A 109.5 . . ?
S5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S6 C36 H36A 109.5 . . ?
S6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 S1 C15 104.2(6) . . ?
C13 S2 C16 102.9(4) . . ?
C13 S2 Bi2 102.4(2) . . ?
C16 S2 Bi2 104.9(5) . . ?
C22 S3 C25 102.8(4) . . ?
C23 S4 C26 103.7(4) . . ?
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
Bi1 Br1 2.6212(7) . ?
Bi1 Br2 2.6784(8) . ?
Bi1 Br3 2.7575(9) . ?
Bi1 S5 3.0135(18) 1_654 ?
Bi1 S6 3.0984(17) 1_654 ?
Bi2 Br6A 2.5380(18) . ?
Bi2 Br4 2.6207(7) . ?
Bi2 Br5A 2.7843(16) . ?
Bi2 Br5B 2.8411(17) . ?
Bi2 Br6B 2.8809(18) . ?
Bi2 S2 2.9140(19) . ?
Bi2 Br3 3.0970(11) . ?
Bi2 Br5B 3.1761(16) 2_666 ?
Br5B Bi2 3.1761(16) 2_666 ?
C1 C6 1.391(10) . ?
C1 C2 1.394(9) . ?
C1 C7 1.436(10) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(11) . ?
C3 C27 1.432(10) . ?
C4 C5 1.406(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(10) . ?
C5 C17 1.441(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.203(10) . ?
C8 C9 1.436(10) . ?
C9 C10 1.386(11) . ?
C9 C14 1.387(9) . ?
C10 C11 1.370(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(11) . ?
C12 S1 1.750(8) . ?
C13 C14 1.380(9) . ?
C13 S2 1.772(7) . ?
C14 H14 0.9500 . ?
C15 S1 1.775(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 S2 1.780(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.202(11) . ?
C18 C19 1.431(11) . ?
C19 C20 1.393(10) . ?
C19 C24 1.398(11) . ?
C20 C21 1.385(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.412(10) . ?
C22 S3 1.763(8) . ?
C23 C24 1.386(10) . ?
C23 S4 1.763(8) . ?
C24 H24 0.9500 . ?
C25 S3 1.802(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 S4 1.791(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.196(10) . ?
C28 C29 1.442(10) . ?
C29 C30 1.390(11) . ?
C29 C34 1.400(10) . ?
C30 C31 1.391(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(10) . ?
C32 S5 1.782(7) . ?
C33 C34 1.396(9) . ?
C33 S6 1.774(7) . ?
C34 H34 0.9500 . ?
S5 C35 1.807(8) . ?
S5 Bi1 3.0135(18) 1_456 ?
S6 C36 1.804(8) . ?
S6 Bi1 3.0984(17) 1_456 ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
