#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001574.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_7001574
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
'C60 H44 Bi4.8796 Br14.6388 S4 Si, 0.582(C6 H6)'
_chemical_formula_sum            'C63.492 H47.492 Bi4.8796 Br14.6388 S4 Si'
_chemical_formula_weight         3156.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.310(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.105(4)
_cell_length_b                   7.1404(7)
_cell_length_c                   32.310(4)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.52
_cell_volume                     8432.1(16)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            42152
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.236
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT+ (Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5695.5
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.207
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         10482
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+1.9111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                7678
_reflns_number_total             10482
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902490p.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        8432.0(16)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001574
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 0.192044(7) 1.60627(3) 0.072351(9) 0.02936(8) Uani 1 1 d . A .
Bi2 Bi 0.136581(6) 2.09219(3) -0.002360(9) 0.02954(8) Uani 1 1 d . . .
Bi3 Bi 0.159819(15) 1.26547(8) 0.17089(2) 0.0291(2) Uani 0.4398(10) 1 d P A .
Br7 Br 0.21577(5) 1.1051(3) 0.23347(6) 0.0496(5) Uani 0.4398(10) 1 d P A 1
Br8 Br 0.15767(7) 1.5572(4) 0.21803(9) 0.0665(6) Uani 0.4398(10) 1 d P A 1
Br9 Br 0.11099(6) 1.0830(4) 0.18925(7) 0.0690(7) Uani 0.4398(10) 1 d P A 1
Br1 Br 0.205089(17) 1.24049(9) 0.02518(2) 0.03341(16) Uani 1 1 d . . .
Br2 Br 0.22354(2) 1.46984(11) 0.15464(2) 0.04117(18) Uani 1 1 d . . .
Br3 Br 0.126258(19) 1.43234(10) 0.05447(3) 0.04231(19) Uani 1 1 d . . .
Br4 Br 0.16417(2) 1.90797(9) 0.09755(2) 0.03692(17) Uani 1 1 d . . .
Br5 Br 0.161377(18) 1.78234(9) -0.02884(2) 0.03193(15) Uani 1 1 d . . .
Br6 Br 0.111344(18) 2.27294(10) -0.07940(2) 0.03648(17) Uani 1 1 d . . .
C1 C 0.45890(17) 0.6291(9) 0.2247(2) 0.0276(14) Uani 1 1 d . . .
C2 C 0.43029(18) 0.6080(9) 0.1821(2) 0.0323(15) Uani 1 1 d . . .
H2A H 0.4304 0.5032 0.1640 0.039 Uiso 1 1 calc R . .
C3 C 0.40190(17) 0.7340(10) 0.1653(2) 0.0341(16) Uani 1 1 d . . .
H3A H 0.3830 0.7165 0.1358 0.041 Uiso 1 1 calc R . .
C4 C 0.40079(17) 0.8852(9) 0.1911(2) 0.0293(14) Uani 1 1 d . . .
C5 C 0.42793(18) 0.9060(9) 0.2348(2) 0.0325(15) Uani 1 1 d . . .
H5A H 0.4266 1.0054 0.2536 0.039 Uiso 1 1 calc R . .
C6 C 0.45680(19) 0.7819(10) 0.2508(2) 0.0363(17) Uani 1 1 d . . .
H6A H 0.4757 0.8004 0.2802 0.044 Uiso 1 1 calc R . .
C7 C 0.37283(18) 1.0278(9) 0.1737(2) 0.0309(15) Uani 1 1 d . . .
C8 C 0.35271(19) 1.1598(10) 0.1612(2) 0.0379(17) Uani 1 1 d . . .
C9 C 0.33013(17) 1.3252(10) 0.1456(2) 0.0321(15) Uani 1 1 d . . .
C10 C 0.30714(18) 1.3477(10) 0.0995(2) 0.0362(16) Uani 1 1 d . . .
H10A H 0.3058 1.2520 0.0784 0.043 Uiso 1 1 calc R . .
C11 C 0.28649(18) 1.5087(10) 0.0846(2) 0.0359(16) Uani 1 1 d . . .
H11A H 0.2710 1.5241 0.0533 0.043 Uiso 1 1 calc R . .
C12 C 0.28849(17) 1.6492(10) 0.1158(3) 0.0370(18) Uani 1 1 d . A .
C13 C 0.31115(19) 1.6274(10) 0.1621(3) 0.0378(17) Uani 1 1 d . . .
H13A H 0.3122 1.7221 0.1833 0.045 Uiso 1 1 calc R . .
C14 C 0.33211(18) 1.4655(10) 0.1767(2) 0.0375(17) Uani 1 1 d . . .
H14A H 0.3478 1.4504 0.2079 0.045 Uiso 1 1 calc R . .
C15 C 0.2628(2) 1.9726(11) 0.1428(3) 0.056(3) Uani 1 1 d . A .
H15A H 0.2842 2.0552 0.1526 0.085 Uiso 1 1 calc R . .
H15B H 0.2655 1.8853 0.1674 0.085 Uiso 1 1 calc R . .
H15C H 0.2407 2.0481 0.1354 0.085 Uiso 1 1 calc R . .
C16 C 0.49386(17) 0.3252(8) 0.2943(2) 0.0272(14) Uani 1 1 d . . .
C17 C 0.46370(19) 0.3471(9) 0.3046(2) 0.0333(15) Uani 1 1 d . . .
H17A H 0.4461 0.4408 0.2892 0.040 Uiso 1 1 calc R . .
C18 C 0.4586(2) 0.2374(10) 0.3363(3) 0.0396(17) Uani 1 1 d . . .
H18A H 0.4376 0.2559 0.3425 0.047 Uiso 1 1 calc R . .
C19 C 0.4841(2) 0.0978(9) 0.3595(2) 0.0338(16) Uani 1 1 d . . .
C20 C 0.5146(2) 0.0745(10) 0.3498(2) 0.0370(17) Uani 1 1 d . . .
H20A H 0.5322 -0.0185 0.3653 0.044 Uiso 1 1 calc R . .
C21 C 0.51914(18) 0.1840(9) 0.3183(2) 0.0305(15) Uani 1 1 d . . .
H21A H 0.5401 0.1653 0.3121 0.037 Uiso 1 1 calc R . .
C22 C 0.4778(2) -0.0187(11) 0.3917(2) 0.0412(18) Uani 1 1 d . . .
C23 C 0.4713(2) -0.1200(10) 0.4176(3) 0.0396(18) Uani 1 1 d . . .
C24 C 0.46368(18) -0.2457(10) 0.4477(2) 0.0346(16) Uani 1 1 d . . .
C25 C 0.4529(2) -0.4298(11) 0.4341(3) 0.050(2) Uani 1 1 d . . .
H25A H 0.4511 -0.4735 0.4055 0.060 Uiso 1 1 calc R . .
C26 C 0.4450(2) -0.5478(11) 0.4628(3) 0.051(2) Uani 1 1 d . . .
H26A H 0.4374 -0.6724 0.4533 0.061 Uiso 1 1 calc R . .
C27 C 0.44811(18) -0.4883(10) 0.5052(3) 0.0381(17) Uani 1 1 d . . .
C28 C 0.4585(2) -0.3058(12) 0.5181(3) 0.049(2) Uani 1 1 d . . .
H28A H 0.4606 -0.2631 0.5469 0.059 Uiso 1 1 calc R . .
C29 C 0.4658(2) -0.1851(11) 0.4898(2) 0.0436(19) Uani 1 1 d . . .
H29A H 0.4723 -0.0591 0.4990 0.052 Uiso 1 1 calc R . .
C30 C 0.4580(3) -0.5814(12) 0.5907(4) 0.075(3) Uani 1 1 d . . .
H30A H 0.4519 -0.6628 0.6111 0.112 Uiso 1 1 calc R . .
H30B H 0.4519 -0.4515 0.5946 0.112 Uiso 1 1 calc R . .
H30C H 0.4842 -0.5910 0.5980 0.112 Uiso 1 1 calc R . .
C31 C 0.1966(7) 1.276(4) 0.2385(8) 0.040(6) Uani 0.291(8) 1 d PU B 2
H31A H 0.2223 1.2647 0.2560 0.048 Uiso 0.291(8) 1 calc PR B 2
C32 C 0.1759(9) 1.120(4) 0.2164(10) 0.053(8) Uani 0.291(8) 1 d PU B 2
H32A H 0.1882 1.0062 0.2168 0.064 Uiso 0.291(8) 1 calc PR B 2
C33 C 0.1406(9) 1.125(5) 0.1953(11) 0.061(9) Uani 0.291(8) 1 d PU B 2
H33A H 0.1270 1.0176 0.1802 0.073 Uiso 0.291(8) 1 calc PR B 2
C34 C 0.1241(11) 1.288(5) 0.1958(13) 0.079(11) Uani 0.291(8) 1 d PU B 2
H34A H 0.0982 1.2889 0.1840 0.094 Uiso 0.291(8) 1 calc PR B 2
C35 C 0.1417(8) 1.451(5) 0.2119(11) 0.051(8) Uani 0.291(8) 1 d PU B 2
H35A H 0.1284 1.5642 0.2078 0.061 Uiso 0.291(8) 1 calc PR B 2
C36 C 0.1790(7) 1.449(4) 0.2343(8) 0.037(6) Uani 0.291(8) 1 d PU B 2
H36A H 0.1925 1.5604 0.2466 0.045 Uiso 0.291(8) 1 calc PR B 2
S1 S 0.25924(5) 1.8441(3) 0.09390(8) 0.0466(5) Uani 1 1 d . . .
S2 S 0.43329(6) -0.6492(3) 0.53567(8) 0.0512(5) Uani 1 1 d . . .
Si10 Si 0.5000 0.4735(3) 0.2500 0.0241(5) Uani 1 2 d S . .
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'
Si Si 0.0817 0.0704 '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
Br2 Bi1 Br4 94.43(3) . . ?
Br2 Bi1 Br3 93.74(3) . . ?
Br4 Bi1 Br3 86.75(2) . . ?
Br2 Bi1 S1 87.90(4) . . ?
Br4 Bi1 S1 85.57(4) . . ?
Br3 Bi1 S1 172.24(4) . . ?
Br2 Bi1 Br1 94.33(2) . . ?
Br4 Bi1 Br1 166.17(2) . . ?
Br3 Bi1 Br1 82.02(2) . . ?
S1 Bi1 Br1 105.43(5) . . ?
Br2 Bi1 Br5 174.17(2) . . ?
Br4 Bi1 Br5 87.84(2) . . ?
Br3 Bi1 Br5 91.75(2) . . ?
S1 Bi1 Br5 86.92(4) . . ?
Br1 Bi1 Br5 84.476(19) . . ?
Br6 Bi2 Br5 98.72(2) . . ?
Br6 Bi2 Br1 93.57(2) . 1_565 ?
Br5 Bi2 Br1 88.20(2) . 1_565 ?
Br6 Bi2 S2 90.21(5) . 4_575 ?
Br5 Bi2 S2 80.32(4) . 4_575 ?
Br1 Bi2 S2 168.34(4) 1_565 4_575 ?
Br6 Bi2 Br3 94.68(2) . 1_565 ?
Br5 Bi2 Br3 164.09(2) . 1_565 ?
Br1 Bi2 Br3 82.42(2) 1_565 1_565 ?
S2 Bi2 Br3 108.28(4) 4_575 1_565 ?
Br6 Bi2 Br4 173.35(2) . . ?
Br5 Bi2 Br4 87.92(2) . . ?
Br1 Bi2 Br4 86.99(2) 1_565 . ?
S2 Bi2 Br4 90.53(5) 4_575 . ?
Br3 Bi2 Br4 78.81(2) 1_565 . ?
Br7 Bi3 Br8 97.11(8) . . ?
Br7 Bi3 Br9 95.27(7) . . ?
Br8 Bi3 Br9 93.31(9) . . ?
Br7 Bi3 Br2 80.45(5) . . ?
Br8 Bi3 Br2 87.23(6) . . ?
Br9 Bi3 Br2 175.71(6) . . ?
Bi2 Br1 Bi1 97.64(2) 1_545 . ?
Bi1 Br2 Bi3 104.77(3) . . ?
Bi1 Br3 Bi2 97.16(2) . 1_545 ?
Bi1 Br4 Bi2 92.16(2) . . ?
Bi2 Br5 Bi1 91.98(2) . . ?
C2 C1 C6 116.8(6) . . ?
C2 C1 Si10 125.9(5) . . ?
C6 C1 Si10 117.3(5) . . ?
C3 C2 C1 122.1(6) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C7 122.1(6) . . ?
C5 C4 C7 118.5(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 H6A 119.2 . . ?
C1 C6 H6A 119.2 . . ?
C8 C7 C4 172.9(7) . . ?
C7 C8 C9 176.6(8) . . ?
C14 C9 C10 120.0(6) . . ?
C14 C9 C8 119.6(6) . . ?
C10 C9 C8 120.4(7) . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 S1 116.3(5) . . ?
C13 C12 S1 123.0(6) . . ?
C14 C13 C12 119.2(7) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 C9 120.3(7) . . ?
C13 C14 H14A 119.9 . . ?
C9 C14 H14A 119.9 . . ?
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 . . ?
C17 C16 C21 116.6(6) . . ?
C17 C16 Si10 121.3(5) . . ?
C21 C16 Si10 122.1(5) . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 C22 122.0(7) . . ?
C18 C19 C22 119.4(7) . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 122.3(7) . . ?
C20 C21 H21A 118.8 . . ?
C16 C21 H21A 118.8 . . ?
C23 C22 C19 177.6(8) . . ?
C22 C23 C24 178.3(9) . . ?
C25 C24 C29 118.9(7) . . ?
C25 C24 C23 119.8(7) . . ?
C29 C24 C23 121.2(7) . . ?
C26 C25 C24 119.3(8) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C27 121.5(8) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 118.7(7) . . ?
C28 C27 S2 125.1(7) . . ?
C26 C27 S2 115.9(6) . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C24 120.7(8) . . ?
C28 C29 H29A 119.7 . . ?
C24 C29 H29A 119.7 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119(3) . . ?
C32 C31 H31A 120.6 . . ?
C36 C31 H31A 120.6 . . ?
C33 C32 C31 123(3) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 C34 117(4) . . ?
C32 C33 H33A 121.6 . . ?
C34 C33 H33A 121.6 . . ?
C33 C34 C35 125(4) . . ?
C33 C34 H34A 117.6 . . ?
C35 C34 H34A 117.6 . . ?
C34 C35 C36 119(3) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
C35 C36 C31 117(3) . . ?
C35 C36 H36A 121.5 . . ?
C31 C36 H36A 121.5 . . ?
C12 S1 C15 104.6(4) . . ?
C12 S1 Bi1 91.8(2) . . ?
C15 S1 Bi1 103.4(3) . . ?
C30 S2 C27 102.3(4) . . ?
C30 S2 Bi2 104.9(3) . 4_525 ?
C27 S2 Bi2 84.7(2) . 4_525 ?
C1 Si10 C1 107.2(4) 2_655 . ?
C1 Si10 C16 107.4(3) 2_655 2_655 ?
C1 Si10 C16 111.7(3) . 2_655 ?
C1 Si10 C16 111.7(3) 2_655 . ?
C1 Si10 C16 107.4(3) . . ?
C16 Si10 C16 111.3(4) 2_655 . ?
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 Br2 2.6170(8) . ?
Bi1 Br4 2.7023(7) . ?
Bi1 Br3 2.7536(8) . ?
Bi1 S1 3.0145(19) . ?
Bi1 Br1 3.1741(7) . ?
Bi1 Br5 3.2360(8) . ?
Bi2 Br6 2.6098(8) . ?
Bi2 Br5 2.7050(7) . ?
Bi2 Br1 2.7292(7) 1_565 ?
Bi2 S2 3.082(2) 4_575 ?
Bi2 Br3 3.1731(8) 1_565 ?
Bi2 Br4 3.2301(8) . ?
Bi3 Br7 2.5882(17) . ?
Bi3 Br8 2.603(2) . ?
Bi3 Br9 2.616(2) . ?
Bi3 Br2 3.1687(10) . ?
Br1 Bi2 2.7293(7) 1_545 ?
Br3 Bi2 3.1730(8) 1_545 ?
C1 C2 1.391(9) . ?
C1 C6 1.402(9) . ?
C1 Si10 1.874(6) . ?
C2 C3 1.375(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(9) . ?
C4 C7 1.446(9) . ?
C5 C6 1.378(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.198(9) . ?
C8 C9 1.447(9) . ?
C9 C14 1.397(10) . ?
C9 C10 1.402(9) . ?
C10 C11 1.383(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.403(10) . ?
C12 S1 1.769(7) . ?
C13 C14 1.393(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 S1 1.783(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.389(9) . ?
C16 C21 1.413(9) . ?
C16 Si10 1.876(7) . ?
C17 C18 1.371(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.406(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(10) . ?
C19 C22 1.432(10) . ?
C20 C21 1.355(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.212(10) . ?
C23 C24 1.445(10) . ?
C24 C25 1.396(10) . ?
C24 C29 1.398(10) . ?
C25 C26 1.382(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.379(11) . ?
C27 S2 1.768(7) . ?
C28 C29 1.373(10) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 S2 1.712(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.40(4) . ?
C31 C36 1.40(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.29(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.34(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.35(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.37(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
S2 Bi2 3.082(2) 4_525 ?
Si10 C1 1.874(6) 2_655 ?
Si10 C16 1.876(7) 2_655 ?
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
Br2 Bi1 Br1 Bi2 100.30(3) . . . 1_545 ?
Br4 Bi1 Br1 Bi2 -28.88(11) . . . 1_545 ?
Br3 Bi1 Br1 Bi2 7.12(2) . . . 1_545 ?
S1 Bi1 Br1 Bi2 -170.68(4) . . . 1_545 ?
Br5 Bi1 Br1 Bi2 -85.43(2) . . . 1_545 ?
Br4 Bi1 Br2 Bi3 80.19(3) . . . . ?
Br3 Bi1 Br2 Bi3 -6.84(3) . . . . ?
S1 Bi1 Br2 Bi3 165.58(5) . . . . ?
Br1 Bi1 Br2 Bi3 -89.11(3) . . . . ?
Br7 Bi3 Br2 Bi1 160.93(5) . . . . ?
Br8 Bi3 Br2 Bi1 -101.38(6) . . . . ?
Br2 Bi1 Br3 Bi2 -99.97(3) . . . 1_545 ?
Br4 Bi1 Br3 Bi2 165.80(3) . . . 1_545 ?
Br1 Bi1 Br3 Bi2 -6.12(2) . . . 1_545 ?
Br5 Bi1 Br3 Bi2 78.06(2) . . . 1_545 ?
Br2 Bi1 Br4 Bi2 172.37(2) . . . . ?
Br3 Bi1 Br4 Bi2 -94.12(2) . . . . ?
S1 Bi1 Br4 Bi2 84.83(4) . . . . ?
Br1 Bi1 Br4 Bi2 -58.45(10) . . . . ?
Br5 Bi1 Br4 Bi2 -2.250(18) . . . . ?
Br5 Bi2 Br4 Bi1 2.69(2) . . . . ?
Br1 Bi2 Br4 Bi1 -85.62(2) 1_565 . . . ?
S2 Bi2 Br4 Bi1 82.99(4) 4_575 . . . ?
Br3 Bi2 Br4 Bi1 -168.47(2) 1_565 . . . ?
Br1 Bi2 Br5 Bi1 84.80(2) 1_565 . . . ?
S2 Bi2 Br5 Bi1 -93.14(5) 4_575 . . . ?
Br3 Bi2 Br5 Bi1 31.09(9) 1_565 . . . ?
Br4 Bi2 Br5 Bi1 -2.247(18) . . . . ?
Br4 Bi1 Br5 Bi2 2.69(2) . . . . ?
Br3 Bi1 Br5 Bi2 89.37(2) . . . . ?
S1 Bi1 Br5 Bi2 -82.99(4) . . . . ?
Br1 Bi1 Br5 Bi2 171.18(2) . . . . ?
C6 C1 C2 C3 2.4(11) . . . . ?
Si10 C1 C2 C3 -177.0(6) . . . . ?
C1 C2 C3 C4 -1.1(11) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C2 C3 C4 C7 175.8(7) . . . . ?
C3 C4 C5 C6 4.1(11) . . . . ?
C7 C4 C5 C6 -174.0(7) . . . . ?
C4 C5 C6 C1 -2.7(11) . . . . ?
C2 C1 C6 C5 -0.5(11) . . . . ?
Si10 C1 C6 C5 179.0(6) . . . . ?
C14 C9 C10 C11 0.2(11) . . . . ?
C8 C9 C10 C11 -177.9(7) . . . . ?
C9 C10 C11 C12 -0.3(11) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C10 C11 C12 S1 -176.8(5) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
S1 C12 C13 C14 177.2(6) . . . . ?
C12 C13 C14 C9 -1.0(11) . . . . ?
C10 C9 C14 C13 0.5(11) . . . . ?
C8 C9 C14 C13 178.6(7) . . . . ?
C21 C16 C17 C18 -0.2(10) . . . . ?
Si10 C16 C17 C18 178.8(5) . . . . ?
C16 C17 C18 C19 0.0(11) . . . . ?
C17 C18 C19 C20 0.3(10) . . . . ?
C17 C18 C19 C22 -178.4(7) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C22 C19 C20 C21 178.2(7) . . . . ?
C19 C20 C21 C16 0.3(10) . . . . ?
C17 C16 C21 C20 0.0(10) . . . . ?
Si10 C16 C21 C20 -178.9(5) . . . . ?
C29 C24 C25 C26 -0.7(12) . . . . ?
C23 C24 C25 C26 -178.8(7) . . . . ?
C24 C25 C26 C27 -1.0(13) . . . . ?
C25 C26 C27 C28 1.5(12) . . . . ?
C25 C26 C27 S2 174.8(7) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
S2 C27 C28 C29 -172.9(6) . . . . ?
C27 C28 C29 C24 -1.4(12) . . . . ?
C25 C24 C29 C28 1.9(11) . . . . ?
C23 C24 C29 C28 180.0(7) . . . . ?
C36 C31 C32 C33 -6(4) . . . . ?
C31 C32 C33 C34 -1(5) . . . . ?
C32 C33 C34 C35 8(6) . . . . ?
C33 C34 C35 C36 -8(6) . . . . ?
C34 C35 C36 C31 1(4) . . . . ?
C32 C31 C36 C35 6(4) . . . . ?
C11 C12 S1 C15 170.4(6) . . . . ?
C13 C12 S1 C15 -6.0(7) . . . . ?
C11 C12 S1 Bi1 66.0(5) . . . . ?
C13 C12 S1 Bi1 -110.4(6) . . . . ?
Br2 Bi1 S1 C12 48.5(3) . . . . ?
Br4 Bi1 S1 C12 143.1(3) . . . . ?
Br1 Bi1 S1 C12 -45.4(3) . . . . ?
Br5 Bi1 S1 C12 -128.8(3) . . . . ?
Br2 Bi1 S1 C15 -57.0(3) . . . . ?
Br4 Bi1 S1 C15 37.6(3) . . . . ?
Br1 Bi1 S1 C15 -150.9(3) . . . . ?
Br5 Bi1 S1 C15 125.7(3) . . . . ?
C28 C27 S2 C30 -32.2(7) . . . . ?
C26 C27 S2 C30 155.0(6) . . . . ?
C28 C27 S2 Bi2 71.9(6) . . . 4_525 ?
C26 C27 S2 Bi2 -100.8(6) . . . 4_525 ?
C2 C1 Si10 C1 134.4(7) . . . 2_655 ?
C6 C1 Si10 C1 -45.0(5) . . . 2_655 ?
C2 C1 Si10 C16 17.0(7) . . . 2_655 ?
C6 C1 Si10 C16 -162.4(5) . . . 2_655 ?
C2 C1 Si10 C16 -105.3(6) . . . . ?
C6 C1 Si10 C16 75.2(6) . . . . ?
C17 C16 Si10 C1 114.8(5) . . . 2_655 ?
C21 C16 Si10 C1 -66.3(6) . . . 2_655 ?
C17 C16 Si10 C1 -2.5(6) . . . . ?
C21 C16 Si10 C1 176.4(5) . . . . ?
C17 C16 Si10 C16 -125.1(6) . . . 2_655 ?
C21 C16 Si10 C16 53.8(5) . . . 2_655 ?
