#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001575.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_7001575
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_sum            'C54 H48 Bi4 Br12 S6'
_chemical_formula_weight         2684.12
_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                107.547(3)
_cell_angle_beta                 107.506(3)
_cell_angle_gamma                98.818(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2400(3)
_cell_length_b                   14.2253(5)
_cell_length_c                   14.7725(5)
_cell_measurement_reflns_used    11175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1425
_cell_measurement_theta_min      3.0882
_cell_volume                     1700.88(12)
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CrysAlis CCD, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26827
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.582
_exptl_absorpt_correction_T_max  0.1269
_exptl_absorpt_correction_T_min  0.0768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0323
_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)+(0.0312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                4719
_reflns_number_total             6668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902490p.txt
_cod_data_source_block           6
_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_cell_volume        1700.89(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001575
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 0.30430(3) 0.50796(2) 0.37340(2) 0.03202(8) Uani 1 1 d . . .
Bi2 Bi 0.06318(3) 0.71061(2) 0.290590(19) 0.03129(8) Uani 1 1 d . . .
Br1 Br 0.57236(9) 0.42773(7) 0.38759(6) 0.0514(2) Uani 1 1 d . . .
Br2 Br 0.16351(12) 0.47850(8) 0.17406(6) 0.0665(3) Uani 1 1 d . . .
Br3 Br 0.03528(8) 0.55984(6) 0.40432(5) 0.03768(17) Uani 1 1 d . . .
Br4 Br 0.45283(9) 0.70024(6) 0.39118(7) 0.0513(2) Uani 1 1 d . . .
Br5 Br -0.13190(9) 0.79136(7) 0.36280(6) 0.0506(2) Uani 1 1 d . . .
Br6 Br 0.07625(10) 0.80680(7) 0.16444(6) 0.0588(3) Uani 1 1 d . . .
C1 C 0.1408(9) 0.2783(6) 0.4211(5) 0.051(2) Uani 1 1 d . . .
H1A H 0.0808 0.2112 0.4083 0.076 Uiso 1 1 calc R . .
H1B H 0.1162 0.3284 0.4701 0.076 Uiso 1 1 calc R . .
H1C H 0.2512 0.2828 0.4473 0.076 Uiso 1 1 calc R . .
C2 C 0.1581(7) 0.2105(5) 0.2262(5) 0.0280(15) Uani 1 1 d . . .
C3 C 0.0879(7) 0.1844(5) 0.1224(5) 0.0279(15) Uani 1 1 d . . .
H3 H 0.0142 0.2167 0.0966 0.033 Uiso 1 1 calc R . .
C4 C 0.1278(7) 0.1101(5) 0.0569(5) 0.0281(15) Uani 1 1 d . . .
H4 H 0.0795 0.0926 -0.0132 0.034 Uiso 1 1 calc R . .
C5 C 0.2389(7) 0.0603(5) 0.0929(5) 0.0256(14) Uani 1 1 d . . .
C6 C 0.3072(7) 0.0884(5) 0.1967(5) 0.0294(15) Uani 1 1 d . . .
H6 H 0.3804 0.0558 0.2225 0.035 Uiso 1 1 calc R . .
C7 C 0.2713(8) 0.1637(5) 0.2649(5) 0.0328(16) Uani 1 1 d . . .
H7 H 0.3218 0.1826 0.3349 0.039 Uiso 1 1 calc R . .
C8 C 0.2781(7) -0.0200(5) 0.0200(4) 0.0236(14) Uani 1 1 d . . .
C9 C 0.2576(7) -0.0228(5) -0.0784(4) 0.0265(15) Uani 1 1 d . . .
H9 H 0.2154 0.0258 -0.0995 0.032 Uiso 1 1 calc R . .
C10 C 0.2978(7) -0.0950(5) -0.1456(5) 0.0270(15) Uani 1 1 d . . .
C11 C 0.2848(7) -0.0942(5) -0.2491(4) 0.0262(15) Uani 1 1 d . . .
C12 C 0.2975(8) -0.0041(5) -0.2680(5) 0.0389(18) Uani 1 1 d . . .
H12 H 0.3029 0.0559 -0.2178 0.047 Uiso 1 1 calc R . .
C13 C 0.3024(9) -0.0015(6) -0.3603(5) 0.0429(19) Uani 1 1 d . . .
H13 H 0.3130 0.0599 -0.3710 0.052 Uiso 1 1 calc R . .
C14 C 0.2914(7) -0.0903(5) -0.4357(4) 0.0297(16) Uani 1 1 d . . .
C15 C 0.2182(11) 0.0097(6) -0.5736(6) 0.062(3) Uani 1 1 d . . .
H15A H 0.1194 0.0018 -0.5642 0.093 Uiso 1 1 calc R . .
H15B H 0.2019 0.0081 -0.6415 0.093 Uiso 1 1 calc R . .
H15C H 0.2894 0.0740 -0.5248 0.093 Uiso 1 1 calc R . .
C16 C 0.2784(8) -0.1795(5) -0.4186(5) 0.0357(17) Uani 1 1 d . . .
H16 H 0.2722 -0.2394 -0.4692 0.043 Uiso 1 1 calc R . .
C17 C 0.2742(8) -0.1814(5) -0.3258(5) 0.0347(17) Uani 1 1 d . . .
H17 H 0.2639 -0.2431 -0.3156 0.042 Uiso 1 1 calc R . .
C18 C 0.3593(7) -0.1689(5) -0.1145(5) 0.0271(15) Uani 1 1 d . . .
H18 H 0.3837 -0.2192 -0.1600 0.033 Uiso 1 1 calc R . .
C19 C 0.3848(7) -0.1682(5) -0.0160(5) 0.0268(15) Uani 1 1 d . . .
C20 C 0.3425(7) -0.0942(5) 0.0488(5) 0.0253(14) Uani 1 1 d . . .
H20 H 0.3575 -0.0939 0.1141 0.030 Uiso 1 1 calc R . .
C21 C 0.4707(7) -0.2382(5) 0.0189(5) 0.0275(15) Uani 1 1 d . . .
C22 C 0.5877(8) -0.2638(5) -0.0178(5) 0.0331(16) Uani 1 1 d . . .
H22 H 0.6055 -0.2398 -0.0665 0.040 Uiso 1 1 calc R . .
C23 C 0.6774(8) -0.3238(5) 0.0165(5) 0.0342(16) Uani 1 1 d . . .
H23 H 0.7541 -0.3402 -0.0095 0.041 Uiso 1 1 calc R . .
C24 C 0.6536(8) -0.3599(5) 0.0896(5) 0.0333(16) Uani 1 1 d . . .
C25 C 0.5373(8) -0.3372(6) 0.1254(5) 0.0408(19) Uani 1 1 d . . .
H25 H 0.5182 -0.3628 0.1729 0.049 Uiso 1 1 calc R . .
C26 C 0.4483(8) -0.2763(6) 0.0912(5) 0.0384(18) Uani 1 1 d . . .
H26 H 0.3714 -0.2605 0.1173 0.046 Uiso 1 1 calc R . .
C27 C 0.6850(10) -0.4947(7) 0.1942(7) 0.079(3) Uani 1 1 d . . .
H27A H 0.6924 -0.4442 0.2567 0.118 Uiso 1 1 calc R . .
H27B H 0.7362 -0.5450 0.2091 0.118 Uiso 1 1 calc R . .
H27C H 0.5762 -0.5273 0.1518 0.118 Uiso 1 1 calc R . .
S1 S 0.0927(2) 0.30161(14) 0.30432(13) 0.0346(4) Uani 1 1 d . . .
S2 S 0.3001(2) -0.09208(14) -0.55579(12) 0.0372(4) Uani 1 1 d . . .
S3 S 0.7789(2) -0.43430(15) 0.12876(15) 0.0482(5) 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
Br2 Bi1 Br4 84.57(3) . . ?
Br2 Bi1 Br3 88.08(3) . . ?
Br4 Bi1 Br3 95.98(2) . . ?
Br2 Bi1 Br1 106.05(3) . . ?
Br4 Bi1 Br1 96.03(3) . . ?
Br3 Bi1 Br1 162.24(2) . . ?
Br2 Bi1 S1 81.35(4) . . ?
Br4 Bi1 S1 165.42(4) . . ?
Br3 Bi1 S1 79.86(4) . . ?
Br1 Bi1 S1 91.47(4) . . ?
Br2 Bi1 Br1 168.78(3) . 2_666 ?
Br4 Bi1 Br1 91.37(3) . 2_666 ?
Br3 Bi1 Br1 81.94(2) . 2_666 ?
Br1 Bi1 Br1 84.74(2) . 2_666 ?
S1 Bi1 Br1 101.77(4) . 2_666 ?
Br5 Bi2 Br6 99.39(3) . . ?
Br5 Bi2 S3 84.32(5) . 1_465 ?
Br6 Bi2 S3 87.40(4) . 1_465 ?
Br5 Bi2 S2 83.20(4) . 1_566 ?
Br6 Bi2 S2 81.71(4) . 1_566 ?
S3 Bi2 S2 161.86(5) 1_465 1_566 ?
Br5 Bi2 Br3 87.55(2) . . ?
Br6 Bi2 Br3 169.23(3) . . ?
S3 Bi2 Br3 85.09(4) 1_465 . ?
S2 Bi2 Br3 107.45(3) 1_566 . ?
Bi1 Br1 Bi1 95.26(2) . 2_666 ?
Bi1 Br3 Bi2 88.373(19) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 120.1(6) . . ?
C3 C2 S1 116.6(5) . . ?
C7 C2 S1 123.3(5) . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.9(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 C8 122.5(6) . . ?
C4 C5 C8 120.4(5) . . ?
C5 C6 C7 122.5(6) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C2 118.8(6) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C9 C8 C20 117.1(6) . . ?
C9 C8 C5 121.9(5) . . ?
C20 C8 C5 121.1(5) . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C18 118.9(5) . . ?
C9 C10 C11 122.2(6) . . ?
C18 C10 C11 118.8(5) . . ?
C17 C11 C12 117.4(6) . . ?
C17 C11 C10 120.8(6) . . ?
C12 C11 C10 121.5(6) . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C16 C14 C13 119.7(6) . . ?
C16 C14 S2 118.3(5) . . ?
C13 C14 S2 122.0(5) . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 120.4(6) . . ?
C14 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C11 C17 C16 121.4(6) . . ?
C11 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C10 C18 C19 120.9(6) . . ?
C10 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.1(6) . . ?
C20 C19 C21 122.3(5) . . ?
C18 C19 C21 119.2(5) . . ?
C19 C20 C8 122.6(5) . . ?
C19 C20 H20 118.7 . . ?
C8 C20 H20 118.7 . . ?
C26 C21 C22 117.0(6) . . ?
C26 C21 C19 123.7(6) . . ?
C22 C21 C19 119.2(5) . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 S3 125.1(5) . . ?
C23 C24 S3 115.7(5) . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.7(6) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
S3 C27 H27A 109.5 . . ?
S3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 S1 C1 104.1(3) . . ?
C2 S1 Bi1 109.8(2) . . ?
C1 S1 Bi1 101.1(3) . . ?
C15 S2 C14 103.1(3) . . ?
C15 S2 Bi2 107.0(3) . 1_544 ?
C14 S2 Bi2 104.1(2) . 1_544 ?
C24 S3 C27 103.7(4) . . ?
C24 S3 Bi2 106.0(2) . 1_645 ?
C27 S3 Bi2 103.8(3) . 1_645 ?
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 2.7062(8) . ?
Bi1 Br4 2.7628(8) . ?
Bi1 Br3 2.8239(7) . ?
Bi1 Br1 2.8601(8) . ?
Bi1 S1 2.9522(18) . ?
Bi1 Br1 3.1487(8) 2_666 ?
Bi2 Br5 2.5999(8) . ?
Bi2 Br6 2.6422(7) . ?
Bi2 S3 2.908(2) 1_465 ?
Bi2 S2 3.0177(18) 1_566 ?
Bi2 Br3 3.1229(7) . ?
Br1 Bi1 3.1487(8) 2_666 ?
C1 S1 1.792(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(8) . ?
C2 C7 1.395(9) . ?
C2 S1 1.770(6) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(8) . ?
C5 C8 1.489(8) . ?
C6 C7 1.389(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.396(8) . ?
C8 C20 1.401(8) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9300 . ?
C10 C18 1.397(9) . ?
C10 C11 1.501(8) . ?
C11 C17 1.372(9) . ?
C11 C12 1.387(9) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9300 . ?
C14 C16 1.361(9) . ?
C14 S2 1.792(6) . ?
C15 S2 1.784(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.391(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.400(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(8) . ?
C19 C21 1.481(8) . ?
C20 H20 0.9300 . ?
C21 C26 1.389(8) . ?
C21 C22 1.395(9) . ?
C22 C23 1.378(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(9) . ?
C24 S3 1.771(7) . ?
C25 C26 1.383(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 S3 1.789(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
S2 Bi2 3.0177(18) 1_544 ?
S3 Bi2 2.908(2) 1_645 ?
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 Bi1 176.89(3) . . . 2_666 ?
Br4 Bi1 Br1 Bi1 90.83(3) . . . 2_666 ?
Br3 Bi1 Br1 Bi1 -41.51(9) . . . 2_666 ?
S1 Bi1 Br1 Bi1 -101.69(4) . . . 2_666 ?
Br1 Bi1 Br1 Bi1 0.0 2_666 . . 2_666 ?
Br2 Bi1 Br3 Bi2 -49.99(3) . . . . ?
Br4 Bi1 Br3 Bi2 34.34(2) . . . . ?
Br1 Bi1 Br3 Bi2 166.68(8) . . . . ?
S1 Bi1 Br3 Bi2 -131.55(4) . . . . ?
Br1 Bi1 Br3 Bi2 124.88(2) 2_666 . . . ?
Br5 Bi2 Br3 Bi1 -165.49(2) . . . . ?
Br6 Bi2 Br3 Bi1 64.06(14) . . . . ?
S3 Bi2 Br3 Bi1 110.01(4) 1_465 . . . ?
S2 Bi2 Br3 Bi1 -83.40(4) 1_566 . . . ?
C7 C2 C3 C4 1.4(9) . . . . ?
S1 C2 C3 C4 -176.8(5) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C5 C8 179.6(5) . . . . ?
C4 C5 C6 C7 -0.8(9) . . . . ?
C8 C5 C6 C7 179.6(6) . . . . ?
C5 C6 C7 C2 1.9(10) . . . . ?
C3 C2 C7 C6 -2.2(10) . . . . ?
S1 C2 C7 C6 175.9(5) . . . . ?
C6 C5 C8 C9 -155.7(6) . . . . ?
C4 C5 C8 C9 24.8(9) . . . . ?
C6 C5 C8 C20 22.1(9) . . . . ?
C4 C5 C8 C20 -157.4(6) . . . . ?
C20 C8 C9 C10 0.2(9) . . . . ?
C5 C8 C9 C10 178.1(6) . . . . ?
C8 C9 C10 C18 0.8(9) . . . . ?
C8 C9 C10 C11 -176.3(6) . . . . ?
C9 C10 C11 C17 -158.3(6) . . . . ?
C18 C10 C11 C17 24.6(9) . . . . ?
C9 C10 C11 C12 27.8(9) . . . . ?
C18 C10 C11 C12 -149.4(6) . . . . ?
C17 C11 C12 C13 -1.2(10) . . . . ?
C10 C11 C12 C13 173.0(6) . . . . ?
C11 C12 C13 C14 1.2(11) . . . . ?
C12 C13 C14 C16 -1.0(11) . . . . ?
C12 C13 C14 S2 -179.0(5) . . . . ?
C13 C14 C16 C17 0.8(10) . . . . ?
S2 C14 C16 C17 178.8(5) . . . . ?
C12 C11 C17 C16 0.9(9) . . . . ?
C10 C11 C17 C16 -173.3(6) . . . . ?
C14 C16 C17 C11 -0.8(10) . . . . ?
C9 C10 C18 C19 -2.0(9) . . . . ?
C11 C10 C18 C19 175.2(6) . . . . ?
C10 C18 C19 C20 2.1(9) . . . . ?
C10 C18 C19 C21 -171.4(6) . . . . ?
C18 C19 C20 C8 -1.0(9) . . . . ?
C21 C19 C20 C8 172.2(6) . . . . ?
C9 C8 C20 C19 -0.1(9) . . . . ?
C5 C8 C20 C19 -178.0(6) . . . . ?
C20 C19 C21 C26 34.9(10) . . . . ?
C18 C19 C21 C26 -151.9(6) . . . . ?
C20 C19 C21 C22 -141.3(6) . . . . ?
C18 C19 C21 C22 31.8(9) . . . . ?
C26 C21 C22 C23 -0.3(10) . . . . ?
C19 C21 C22 C23 176.2(6) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
C22 C23 C24 C25 1.6(10) . . . . ?
C22 C23 C24 S3 -178.9(5) . . . . ?
C23 C24 C25 C26 -2.0(11) . . . . ?
S3 C24 C25 C26 178.6(6) . . . . ?
C24 C25 C26 C21 1.3(11) . . . . ?
C22 C21 C26 C25 -0.1(10) . . . . ?
C19 C21 C26 C25 -176.5(7) . . . . ?
C3 C2 S1 C1 156.9(5) . . . . ?
C7 C2 S1 C1 -21.3(7) . . . . ?
C3 C2 S1 Bi1 -95.6(5) . . . . ?
C7 C2 S1 Bi1 86.3(6) . . . . ?
Br2 Bi1 S1 C2 70.6(2) . . . . ?
Br4 Bi1 S1 C2 85.7(3) . . . . ?
Br3 Bi1 S1 C2 160.2(2) . . . . ?
Br1 Bi1 S1 C2 -35.4(2) . . . . ?
Br1 Bi1 S1 C2 -120.3(2) 2_666 . . . ?
Br2 Bi1 S1 C1 -179.8(2) . . . . ?
Br4 Bi1 S1 C1 -164.8(3) . . . . ?
Br3 Bi1 S1 C1 -90.2(2) . . . . ?
Br1 Bi1 S1 C1 74.2(2) . . . . ?
Br1 Bi1 S1 C1 -10.8(3) 2_666 . . . ?
C16 C14 S2 C15 151.8(6) . . . . ?
C13 C14 S2 C15 -30.2(7) . . . . ?
C16 C14 S2 Bi2 40.2(5) . . . 1_544 ?
C13 C14 S2 Bi2 -141.8(6) . . . 1_544 ?
C25 C24 S3 C27 14.2(7) . . . . ?
C23 C24 S3 C27 -165.2(5) . . . . ?
C25 C24 S3 Bi2 -94.7(6) . . . 1_645 ?
C23 C24 S3 Bi2 85.8(5) . . . 1_645 ?
