#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001573.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_7001573
loop_
_publ_author_name
'Huang, Guo'
'Sun, Yan-Qiong'
'Xu, Zhengtao'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Structural regularity and diversity in hybrids of aromatic thioethers
 and BiBr3: from discrete complexes to layers and 3D nets
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5083
_journal_page_last               5093
_journal_paper_doi               10.1039/b902490p
_journal_year                    2009
_chemical_formula_moiety         'C21 H15 Bi2 Br6 S2, 2(C6 H6)'
_chemical_formula_sum            'C33 H27 Bi2 Br6 S2'
_chemical_formula_weight         1385.09
_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                113.300(3)
_cell_angle_beta                 93.955(3)
_cell_angle_gamma                95.226(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8728(12)
_cell_length_b                   15.743(3)
_cell_length_c                   19.521(3)
_cell_measurement_reflns_used    5102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.84
_cell_volume                     1919.1(6)
_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 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19243
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.535
_exptl_absorpt_correction_T_max  0.627
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.629
_refine_diff_density_min         -3.775
_refine_diff_density_rms         0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1002P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                6794
_reflns_number_total             9462
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902490p.txt
_cod_data_source_block           4
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7001573
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 0.26870(6) 0.01643(3) 0.57040(2) 0.02488(13) Uani 1 1 d . . .
Bi2 Bi 0.27851(6) 0.04786(3) 1.07048(2) 0.02550(13) Uani 1 1 d . . .
Br1 Br 0.12527(18) -0.03674(10) 0.66982(7) 0.0358(3) Uani 1 1 d . . .
Br2 Br 0.57432(17) -0.08314(9) 0.55545(6) 0.0293(3) Uani 1 1 d . . .
Br3 Br -0.06483(18) 0.13191(9) 0.55339(7) 0.0365(3) Uani 1 1 d . . .
Br4 Br 0.1461(2) 0.07295(10) 1.19897(7) 0.0387(3) Uani 1 1 d . . .
Br5 Br 0.58532(18) -0.04104(9) 1.08651(7) 0.0324(3) Uani 1 1 d . . .
Br6 Br -0.06370(17) 0.12305(9) 1.00396(7) 0.0315(3) Uani 1 1 d . . .
C1 C 0.3354(17) 0.2125(8) 0.7545(6) 0.024(2) Uani 1 1 d . . .
C2 C 0.2906(17) 0.1944(8) 0.8165(6) 0.027(2) Uani 1 1 d . . .
H2 H 0.3645 0.1556 0.8320 0.033 Uiso 1 1 calc R . .
C3 C 0.1368(17) 0.2337(9) 0.8555(6) 0.029(3) Uani 1 1 d . . .
H3 H 0.1065 0.2213 0.8977 0.035 Uiso 1 1 calc R . .
C4 C 0.0265(16) 0.2907(8) 0.8340(6) 0.025(2) Uani 1 1 d . . .
C5 C 0.0688(17) 0.3038(9) 0.7697(6) 0.026(2) Uani 1 1 d . . .
H5 H -0.0108 0.3389 0.7520 0.032 Uiso 1 1 calc R . .
C6 C 0.2263(15) 0.2664(8) 0.7305(6) 0.022(2) Uani 1 1 d . . .
H6 H 0.2568 0.2783 0.6881 0.027 Uiso 1 1 calc R . .
C7 C -0.1243(17) 0.3344(9) 0.8757(6) 0.028(3) Uani 1 1 d . . .
C8 C -0.2463(16) 0.3769(9) 0.9127(6) 0.026(2) Uani 1 1 d . . .
C9 C -0.3771(16) 0.4383(8) 0.9561(6) 0.024(2) Uani 1 1 d . . .
C10 C -0.3417(16) 0.4762(8) 1.0367(6) 0.024(2) Uani 1 1 d . . .
C11 C -0.4648(17) 0.5377(8) 1.0784(6) 0.026(2) Uani 1 1 d . . .
H11 H -0.4407 0.5641 1.1316 0.032 Uiso 1 1 calc R . .
C12 C -0.1888(17) 0.4479(9) 1.0720(7) 0.029(3) Uani 1 1 d . . .
C13 C -0.0607(17) 0.4157(9) 1.0961(7) 0.029(3) Uani 1 1 d . . .
C14 C 0.0989(16) 0.3730(8) 1.1157(6) 0.026(2) Uani 1 1 d . . .
C15 C 0.1126(16) 0.3534(8) 1.1797(6) 0.028(3) Uani 1 1 d . . .
H15 H 0.0171 0.3711 1.2140 0.033 Uiso 1 1 calc R . .
C16 C 0.2646(17) 0.3082(8) 1.1932(6) 0.028(3) Uani 1 1 d . . .
H16 H 0.2747 0.2957 1.2370 0.034 Uiso 1 1 calc R . .
C17 C 0.4040(16) 0.2808(8) 1.1420(6) 0.024(2) Uani 1 1 d . . .
C18 C 0.3914(17) 0.3007(8) 1.0785(6) 0.030(3) Uani 1 1 d . . .
H18 H 0.4868 0.2827 1.0442 0.036 Uiso 1 1 calc R . .
C19 C 0.2422(17) 0.3460(8) 1.0652(7) 0.029(3) Uani 1 1 d . . .
H19 H 0.2348 0.3594 1.0218 0.034 Uiso 1 1 calc R . .
C20 C 0.628(2) 0.2315(11) 1.2459(7) 0.046(4) Uani 1 1 d . . .
H20A H 0.6740 0.2973 1.2774 0.069 Uiso 1 1 calc R . .
H20B H 0.7253 0.1929 1.2526 0.069 Uiso 1 1 calc R . .
H20C H 0.5024 0.2135 1.2607 0.069 Uiso 1 1 calc R . .
C21 C 0.6414(19) 0.1000(9) 0.7474(7) 0.032(3) Uani 1 1 d . . .
H21A H 0.6845 0.1409 0.8002 0.049 Uiso 1 1 calc R . .
H21B H 0.7551 0.0749 0.7225 0.049 Uiso 1 1 calc R . .
H21C H 0.5454 0.0485 0.7448 0.049 Uiso 1 1 calc R . .
C22 C 0.445(2) 0.3447(10) 0.5914(7) 0.044(4) Uani 1 1 d . . .
H22 H 0.4535 0.2988 0.5427 0.053 Uiso 1 1 calc R . .
C23 C 0.277(2) 0.3897(10) 0.6046(8) 0.045(4) Uani 1 1 d . . .
H23 H 0.1717 0.3742 0.5658 0.054 Uiso 1 1 calc R . .
C24 C 0.268(2) 0.4573(9) 0.6752(7) 0.045(4) Uani 1 1 d . . .
H24 H 0.1567 0.4900 0.6848 0.054 Uiso 1 1 calc R . .
C25 C 0.417(2) 0.4778(10) 0.7316(7) 0.046(4) Uani 1 1 d . . .
H25 H 0.4066 0.5235 0.7802 0.055 Uiso 1 1 calc R . .
C26 C 0.583(2) 0.4323(11) 0.7183(8) 0.044(3) Uani 1 1 d . . .
H26 H 0.6874 0.4468 0.7574 0.053 Uiso 1 1 calc R . .
C27 C 0.596(2) 0.3645(11) 0.6462(8) 0.044(3) Uani 1 1 d . . .
H27 H 0.7086 0.3329 0.6359 0.052 Uiso 1 1 calc R . .
C28 C 1.010(2) 0.6048(12) 0.5900(9) 0.053(4) Uani 1 1 d . . .
H28 H 1.1349 0.5828 0.5879 0.064 Uiso 1 1 calc R . .
C29 C 0.997(2) 0.6935(11) 0.5954(8) 0.047(4) Uani 1 1 d . . .
H29 H 1.1111 0.7331 0.5966 0.056 Uiso 1 1 calc R . .
C30 C 0.818(2) 0.7243(11) 0.5990(8) 0.050(4) Uani 1 1 d . . .
H30 H 0.8101 0.7863 0.6038 0.059 Uiso 1 1 calc R . .
C31 C 0.647(3) 0.6688(13) 0.5959(8) 0.055(4) Uani 1 1 d . . .
H31 H 0.5229 0.6912 0.5976 0.066 Uiso 1 1 calc R . .
C32 C 0.664(2) 0.5805(13) 0.5902(8) 0.056(4) Uani 1 1 d . . .
H32 H 0.5489 0.5407 0.5881 0.067 Uiso 1 1 calc R . .
C33 C 0.845(3) 0.5481(12) 0.5876(9) 0.056(4) Uani 1 1 d . . .
H33 H 0.8537 0.4867 0.5840 0.068 Uiso 1 1 calc R . .
S1 S 0.5290(4) 0.1660(2) 0.70112(16) 0.0262(6) Uani 1 1 d . . .
S2 S 0.5942(5) 0.2145(2) 1.14836(18) 0.0333(7) 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 94.06(4) . . ?
Br1 Bi1 Br3 95.16(5) . 2_556 ?
Br2 Bi1 Br3 88.29(4) . 2_556 ?
Br1 Bi1 S1 86.09(6) . . ?
Br2 Bi1 S1 85.43(6) . . ?
Br3 Bi1 S1 173.67(6) 2_556 . ?
Br1 Bi1 Br3 98.00(4) . . ?
Br2 Bi1 Br3 167.25(4) . . ?
Br3 Bi1 Br3 86.51(4) 2_556 . ?
S1 Bi1 Br3 99.47(6) . . ?
Br4 Bi2 Br5 97.18(4) . . ?
Br4 Bi2 Br6 93.80(4) . 2_557 ?
Br5 Bi2 Br6 87.68(4) . 2_557 ?
Br4 Bi2 S2 90.76(7) . . ?
Br5 Bi2 S2 80.19(7) . . ?
Br6 Bi2 S2 167.49(7) 2_557 . ?
Br4 Bi2 Br6 97.74(4) . . ?
Br5 Bi2 Br6 163.93(4) . . ?
Br6 Bi2 Br6 85.40(4) 2_557 . ?
S2 Bi2 Br6 105.53(7) . . ?
Br4 Bi2 Br5 172.37(4) . 2_657 ?
Br5 Bi2 Br5 89.69(3) . 2_657 ?
Br6 Bi2 Br5 89.78(4) 2_557 2_657 ?
S2 Bi2 Br5 87.12(7) . 2_657 ?
Br6 Bi2 Br5 75.81(3) . 2_657 ?
Bi1 Br3 Bi1 93.49(4) 2_556 . ?
Bi2 Br5 Bi2 90.31(3) . 2_657 ?
Bi2 Br6 Bi2 94.60(4) 2_557 . ?
C6 C1 C2 120.8(10) . . ?
C6 C1 S1 116.3(8) . . ?
C2 C1 S1 122.9(9) . . ?
C3 C2 C1 119.4(11) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.8(10) . . ?
C3 C4 C7 121.5(11) . . ?
C5 C4 C7 120.6(11) . . ?
C4 C5 C6 121.6(11) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.9(10) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C4 176.1(13) . . ?
C7 C8 C9 172.3(13) . . ?
C11 C9 C10 119.7(10) 2_467 . ?
C11 C9 C8 121.5(10) 2_467 . ?
C10 C9 C8 118.8(10) . . ?
C11 C10 C12 121.4(10) . . ?
C11 C10 C9 118.7(10) . . ?
C12 C10 C9 119.9(10) . . ?
C10 C11 C9 121.6(10) . 2_467 ?
C10 C11 H11 119.2 . . ?
C9 C11 H11 119.2 2_467 . ?
C13 C12 C10 173.8(13) . . ?
C12 C13 C14 172.9(12) . . ?
C15 C14 C19 119.1(11) . . ?
C15 C14 C13 123.2(10) . . ?
C19 C14 C13 117.6(11) . . ?
C16 C15 C14 120.2(11) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(11) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.1(11) . . ?
C18 C17 S2 115.3(9) . . ?
C16 C17 S2 124.5(9) . . ?
C19 C18 C17 120.3(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.4(11) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 121.9(13) . . ?
C27 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 118.3(14) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 121.0(14) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.5(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.0(13) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 119.3(14) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C33 C28 C29 120.0(17) . . ?
C33 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.3(16) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 122.4(16) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 117.4(16) . . ?
C32 C31 H31 121.3 . . ?
C30 C31 H31 121.3 . . ?
C31 C32 C33 121.2(17) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 119.7(17) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C1 S1 C21 104.9(5) . . ?
C1 S1 Bi1 96.0(4) . . ?
C21 S1 Bi1 102.8(4) . . ?
C17 S2 C20 105.4(6) . . ?
C17 S2 Bi2 84.4(4) . . ?
C20 S2 Bi2 106.3(6) . . ?
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 2.6149(13) . ?
Bi1 Br2 2.6976(13) . ?
Bi1 Br3 2.7801(14) 2_556 ?
Bi1 S1 3.017(3) . ?
Bi1 Br3 3.1308(14) . ?
Bi2 Br4 2.6216(13) . ?
Bi2 Br5 2.7011(13) . ?
Bi2 Br6 2.7235(14) 2_557 ?
Bi2 S2 3.042(3) . ?
Bi2 Br6 3.1497(14) . ?
Bi2 Br5 3.2298(13) 2_657 ?
Br3 Bi1 2.7801(13) 2_556 ?
Br5 Bi2 3.2298(13) 2_657 ?
Br6 Bi2 2.7236(14) 2_557 ?
C1 C6 1.374(16) . ?
C1 C2 1.397(14) . ?
C1 S1 1.777(11) . ?
C2 C3 1.391(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(15) . ?
C4 C7 1.420(15) . ?
C5 C6 1.407(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.214(15) . ?
C8 C9 1.441(15) . ?
C9 C11 1.397(16) 2_467 ?
C9 C10 1.438(15) . ?
C10 C11 1.392(15) . ?
C10 C12 1.416(16) . ?
C11 C9 1.397(16) 2_467 ?
C11 H11 0.9500 . ?
C12 C13 1.211(17) . ?
C13 C14 1.442(17) . ?
C14 C15 1.400(16) . ?
C14 C19 1.415(15) . ?
C15 C16 1.383(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(16) . ?
C17 S2 1.773(11) . ?
C18 C19 1.367(17) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 S2 1.811(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 S1 1.813(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.36(2) . ?
C22 C23 1.39(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.40(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.37(2) . ?
C28 C29 1.37(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
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
_geom_torsion_publ_flag
Br1 Bi1 Br3 Bi1 -94.73(5) . . . 2_556 ?
Br2 Bi1 Br3 Bi1 66.12(19) . . . 2_556 ?
Br3 Bi1 Br3 Bi1 0.0 2_556 . . 2_556 ?
S1 Bi1 Br3 Bi1 177.93(6) . . . 2_556 ?
Br4 Bi2 Br5 Bi2 -176.67(4) . . . 2_657 ?
Br6 Bi2 Br5 Bi2 89.79(4) 2_557 . . 2_657 ?
S2 Bi2 Br5 Bi2 -87.14(7) . . . 2_657 ?
Br6 Bi2 Br5 Bi2 25.28(15) . . . 2_657 ?
Br5 Bi2 Br5 Bi2 -0.002(1) 2_657 . . 2_657 ?
Br4 Bi2 Br6 Bi2 -93.22(4) . . . 2_557 ?
Br5 Bi2 Br6 Bi2 64.80(15) . . . 2_557 ?
Br6 Bi2 Br6 Bi2 -0.001(2) 2_557 . . 2_557 ?
S2 Bi2 Br6 Bi2 173.82(7) . . . 2_557 ?
Br5 Bi2 Br6 Bi2 90.94(4) 2_657 . . 2_557 ?
C6 C1 C2 C3 -1.7(18) . . . . ?
S1 C1 C2 C3 179.9(9) . . . . ?
C1 C2 C3 C4 0.0(19) . . . . ?
C2 C3 C4 C5 3.0(18) . . . . ?
C2 C3 C4 C7 -176.9(11) . . . . ?
C3 C4 C5 C6 -4.4(18) . . . . ?
C7 C4 C5 C6 175.5(11) . . . . ?
C2 C1 C6 C5 0.3(18) . . . . ?
S1 C1 C6 C5 178.9(9) . . . . ?
C4 C5 C6 C1 2.8(18) . . . . ?
C11 C9 C10 C11 -1.4(19) 2_467 . . . ?
C8 C9 C10 C11 178.1(11) . . . . ?
C11 C9 C10 C12 176.3(10) 2_467 . . . ?
C8 C9 C10 C12 -4.3(17) . . . . ?
C12 C10 C11 C9 -176.2(11) . . . 2_467 ?
C9 C10 C11 C9 1.4(19) . . . 2_467 ?
C19 C14 C15 C16 0.1(17) . . . . ?
C13 C14 C15 C16 176.8(11) . . . . ?
C14 C15 C16 C17 -0.9(17) . . . . ?
C15 C16 C17 C18 1.2(17) . . . . ?
C15 C16 C17 S2 -174.8(9) . . . . ?
C16 C17 C18 C19 -0.7(18) . . . . ?
S2 C17 C18 C19 175.6(9) . . . . ?
C17 C18 C19 C14 -0.1(18) . . . . ?
C15 C14 C19 C18 0.4(18) . . . . ?
C13 C14 C19 C18 -176.5(11) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C23 C22 C27 C26 0(2) . . . . ?
C25 C26 C27 C22 0(2) . . . . ?
C33 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C29 C28 C33 C32 0(2) . . . . ?
C31 C32 C33 C28 -1(2) . . . . ?
C6 C1 S1 C21 179.8(9) . . . . ?
C2 C1 S1 C21 -1.7(12) . . . . ?
C6 C1 S1 Bi1 -75.3(9) . . . . ?
C2 C1 S1 Bi1 103.2(10) . . . . ?
Br1 Bi1 S1 C1 -54.4(4) . . . . ?
Br2 Bi1 S1 C1 -148.8(4) . . . . ?
Br3 Bi1 S1 C1 43.1(4) . . . . ?
Br1 Bi1 S1 C21 52.4(4) . . . . ?
Br2 Bi1 S1 C21 -42.0(4) . . . . ?
Br3 Bi1 S1 C21 149.9(4) . . . . ?
C18 C17 S2 C20 162.0(10) . . . . ?
C16 C17 S2 C20 -21.9(12) . . . . ?
C18 C17 S2 Bi2 -92.6(9) . . . . ?
C16 C17 S2 Bi2 83.5(10) . . . . ?
Br4 Bi2 S2 C17 -82.3(4) . . . . ?
Br5 Bi2 S2 C17 -179.5(4) . . . . ?
Br6 Bi2 S2 C17 166.2(4) 2_557 . . . ?
Br6 Bi2 S2 C17 15.9(4) . . . . ?
Br5 Bi2 S2 C17 90.3(4) 2_657 . . . ?
Br4 Bi2 S2 C20 22.1(5) . . . . ?
Br5 Bi2 S2 C20 -75.0(5) . . . . ?
Br6 Bi2 S2 C20 -89.4(6) 2_557 . . . ?
Br6 Bi2 S2 C20 120.4(5) . . . . ?
Br5 Bi2 S2 C20 -165.2(5) 2_657 . . . ?
