#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:11:31 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158062.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_7158062
loop_
_publ_author_name
'Magre, Marc'
'Kuziola, Jennifer'
'Nöthling, Nils'
'Cornella, Josep'
_publ_section_title
;
 Dibismuthanes in catalysis: from synthesis and characterization to redox
 behavior towards oxidative cleavage of 1,2-diols.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4922
_journal_page_last               4929
_journal_paper_doi               10.1039/d1ob00367d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C36 H26 Bi2 Cl4 O'
_chemical_formula_sum            'C36 H26 Bi2 Cl4 O'
_chemical_formula_weight         1034.33
_chemical_name_systematic
;
4,6-bis(dichlorodiphenyl-l5-bismuthanyl)dibenzo[b,d]furan
;
_chemical_properties_physical    Moisture-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                KUJ-KA-319-01
_audit_creation_date             2021-01-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                101.289(2)
_cell_angle_beta                 90.246(2)
_cell_angle_gamma                95.156(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0281(4)
_cell_length_b                   12.1880(5)
_cell_length_c                   15.1195(6)
_cell_measurement_reflns_used    9042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.8857
_cell_measurement_theta_min      2.2656
_cell_volume                     1624.47(12)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2005-2017)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.077
_diffrn_reflns_theta_min         1.374
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.176
_exptl_absorpt_correction_T_max  0.89794
_exptl_absorpt_correction_T_min  0.62769
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent:  dichloromethane, pentane'
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         14207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0225P)²+0.4014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11437
_reflns_number_total             14207
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00367d2.cif
_cod_data_source_block           13680sadabs
_cod_depositor_comments
'Adding full bibliography for 7158061--7158068.cif.'
_cod_database_code               7158062
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.544
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.08380(2) 0.27795(2) 0.21731(2) 0.01452(2) Uani 1 1 d . . . . .
Bi2 Bi 0.47207(2) 0.74102(2) 0.32301(2) 0.01533(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25225(7) 0.12772(5) 0.24622(4) 0.02231(12) Uani 1 1 d . . . . .
Cl2 Cl -0.07976(7) 0.43405(5) 0.19479(4) 0.02215(12) Uani 1 1 d . . . . .
Cl3 Cl 0.55119(8) 0.55343(5) 0.23961(4) 0.02584(14) Uani 1 1 d . . . . .
Cl4 Cl 0.36585(8) 0.92385(6) 0.40099(5) 0.03218(16) Uani 1 1 d . . . . .
O1 O 0.25485(19) 0.50534(14) 0.37376(10) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.1702(3) 0.4260(2) 0.41048(15) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.0837(3) 0.3344(2) 0.36357(15) 0.0189(5) Uani 1 1 d . . . . .
C3 C 0.0011(3) 0.2653(2) 0.41251(17) 0.0242(6) Uani 1 1 d . . . . .
H3 H -0.060837 0.202169 0.381692 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0093(3) 0.2889(2) 0.50680(18) 0.0274(6) Uani 1 1 d . . . . .
H4 H -0.049218 0.242257 0.539340 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1004(3) 0.3782(2) 0.55341(17) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.107384 0.392040 0.617415 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1822(3) 0.4481(2) 0.50498(16) 0.0185(5) Uani 1 1 d . . . . .
C7 C 0.2860(3) 0.5467(2) 0.52830(16) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.3466(3) 0.6106(2) 0.60945(17) 0.0263(6) Uani 1 1 d . . . . .
H8 H 0.321810 0.590251 0.665449 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4431(4) 0.7037(3) 0.60618(18) 0.0336(7) Uani 1 1 d . . . . .
H9 H 0.487628 0.746358 0.660690 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4773(3) 0.7372(3) 0.52511(17) 0.0299(7) Uani 1 1 d . . . . .
H10 H 0.541915 0.803110 0.525056 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4166(3) 0.6739(2) 0.44388(16) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.3246(3) 0.5781(2) 0.44688(16) 0.0188(5) Uani 1 1 d . . . . .
C13 C 0.2430(3) 0.32368(19) 0.11666(15) 0.0179(5) Uani 1 1 d . . . . .
C14 C 0.3899(3) 0.3039(2) 0.12252(18) 0.0250(6) Uani 1 1 d . . . . .
H14 H 0.426412 0.275766 0.171905 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4831(3) 0.3261(3) 0.0546(2) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.585245 0.313585 0.057408 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4294(4) 0.3663(2) -0.01707(18) 0.0286(6) Uani 1 1 d . . . . .
H16 H 0.494151 0.379800 -0.063920 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2833(4) 0.3868(2) -0.02123(17) 0.0276(6) Uani 1 1 d . . . . .
H17 H 0.247435 0.415362 -0.070602 0.033 Uiso 1 1 calc R U . . .
C18 C 0.1867(3) 0.3662(2) 0.04645(16) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.085328 0.380924 0.044448 0.026 Uiso 1 1 calc R U . . .
C19 C -0.0968(3) 0.1451(2) 0.16635(16) 0.0169(5) Uani 1 1 d . . . . .
C20 C -0.0589(3) 0.0420(2) 0.1227(2) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.042707 0.027960 0.115965 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1708(3) -0.0415(2) 0.0885(2) 0.0313(7) Uani 1 1 d . . . . .
H21 H -0.145646 -0.112517 0.057062 0.038 Uiso 1 1 calc R U . . .
C22 C -0.3166(3) -0.0221(2) 0.0998(2) 0.0288(6) Uani 1 1 d . . . . .
H22 H -0.392602 -0.080001 0.077218 0.035 Uiso 1 1 calc R U . . .
C23 C -0.3539(3) 0.0817(3) 0.1441(2) 0.0369(8) Uani 1 1 d . . . . .
H23 H -0.455642 0.094957 0.151780 0.044 Uiso 1 1 calc R U . . .
C24 C -0.2437(3) 0.1667(2) 0.1773(2) 0.0294(6) Uani 1 1 d . . . . .
H24 H -0.268870 0.238518 0.207096 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6985(3) 0.8252(2) 0.32914(16) 0.0192(5) Uani 1 1 d . . . . .
C26 C 0.7312(3) 0.9221(2) 0.39264(19) 0.0240(5) Uani 1 1 d . . . . .
H26 H 0.656546 0.953593 0.431152 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8755(3) 0.9725(2) 0.3990(2) 0.0306(7) Uani 1 1 d . . . . .
H27 H 0.901325 1.037452 0.444180 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9818(3) 0.9299(3) 0.3409(2) 0.0361(7) Uani 1 1 d . . . . .
H28 H 1.079255 0.967165 0.344359 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9474(3) 0.8330(3) 0.2774(2) 0.0371(8) Uani 1 1 d . . . . .
H29 H 1.021688 0.803559 0.237701 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8056(3) 0.7784(3) 0.27105(18) 0.0267(6) Uani 1 1 d . . . . .
H30 H 0.781786 0.710732 0.228252 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3282(3) 0.74532(19) 0.20664(15) 0.0156(4) Uani 1 1 d . . . . .
C32 C 0.3353(3) 0.8458(2) 0.17677(17) 0.0191(5) Uani 1 1 d . . . . .
H32 H 0.393234 0.910509 0.208730 0.023 Uiso 1 1 calc R U . . .
C33 C 0.2559(3) 0.8498(2) 0.09896(17) 0.0218(5) Uani 1 1 d . . . . .
H33 H 0.262302 0.917015 0.075653 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1679(3) 0.7571(2) 0.05550(17) 0.0255(6) Uani 1 1 d . . . . .
H34 H 0.113106 0.760553 0.002484 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1586(4) 0.6589(2) 0.08837(19) 0.0296(6) Uani 1 1 d . . . . .
H35 H 0.095668 0.595839 0.058340 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2399(3) 0.6506(2) 0.16473(17) 0.0248(6) Uani 1 1 d . . . . .
H36 H 0.234992 0.582867 0.187152 0.030 Uiso 1 1 calc R U . . .
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'
Bi Bi -4.1077 10.2566 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0050
0.00 -1.00 0.00 0.0050
0.00 0.00 1.00 0.0150
0.00 0.00 -1.00 0.0150
1.00 0.00 0.00 0.0300
-1.00 0.00 0.00 0.0150
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
Cl1 Bi1 Cl2 177.46(2) . . ?
C2 Bi1 Cl1 86.64(7) . . ?
C2 Bi1 Cl2 91.17(7) . . ?
C2 Bi1 C13 130.24(9) . . ?
C2 Bi1 C19 113.08(9) . . ?
C13 Bi1 Cl1 89.26(7) . . ?
C13 Bi1 Cl2 91.19(7) . . ?
C19 Bi1 Cl1 90.29(7) . . ?
C19 Bi1 Cl2 91.75(7) . . ?
C19 Bi1 C13 116.51(8) . . ?
Cl3 Bi2 Cl4 174.32(2) . . ?
C11 Bi2 Cl3 92.41(7) . . ?
C11 Bi2 Cl4 87.53(7) . . ?
C11 Bi2 C25 112.86(9) . . ?
C11 Bi2 C31 128.63(9) . . ?
C25 Bi2 Cl3 93.52(7) . . ?
C25 Bi2 Cl4 91.74(7) . . ?
C31 Bi2 Cl3 88.73(6) . . ?
C31 Bi2 Cl4 86.88(6) . . ?
C31 Bi2 C25 118.32(9) . . ?
C1 O1 C12 104.98(18) . . ?
O1 C1 C6 111.9(2) . . ?
C2 C1 O1 126.3(2) . . ?
C2 C1 C6 121.7(2) . . ?
C1 C2 Bi1 124.53(17) . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 Bi1 116.85(18) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 105.3(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 135.0(2) . . ?
C8 C7 C6 134.4(2) . . ?
C12 C7 C6 105.9(2) . . ?
C12 C7 C8 119.7(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 Bi2 115.9(2) . . ?
C12 C11 Bi2 126.00(18) . . ?
C12 C11 C10 118.1(2) . . ?
O1 C12 C7 111.9(2) . . ?
C11 C12 O1 126.2(2) . . ?
C11 C12 C7 121.9(2) . . ?
C14 C13 Bi1 120.16(19) . . ?
C14 C13 C18 122.4(2) . . ?
C18 C13 Bi1 117.36(19) . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(3) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.0(3) . . ?
C13 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 Bi1 118.46(19) . . ?
C20 C19 C24 121.2(2) . . ?
C24 C19 Bi1 120.36(18) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.8(3) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 Bi2 118.36(19) . . ?
C26 C25 C30 121.9(3) . . ?
C30 C25 Bi2 119.72(19) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.3(3) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 120.9 . . ?
C29 C30 C25 118.2(3) . . ?
C29 C30 H30 120.9 . . ?
C32 C31 Bi2 116.25(17) . . ?
C32 C31 C36 122.8(2) . . ?
C36 C31 Bi2 120.90(18) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.3(2) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(3) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 117.1(2) . . ?
C31 C36 H36 121.4 . . ?
C35 C36 H36 121.4 . . ?
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 Cl1 2.5816(6) . ?
Bi1 Cl2 2.5827(6) . ?
Bi1 C2 2.184(2) . ?
Bi1 C13 2.213(2) . ?
Bi1 C19 2.213(2) . ?
Bi2 Cl3 2.5496(6) . ?
Bi2 Cl4 2.5769(6) . ?
Bi2 C11 2.186(3) . ?
Bi2 C25 2.197(3) . ?
Bi2 C31 2.194(2) . ?
O1 C1 1.381(3) . ?
O1 C12 1.384(3) . ?
C1 C2 1.375(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(4) . ?
C6 C7 1.441(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C12 1.379(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.383(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(4) . ?
C19 C24 1.380(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(3) . ?
C31 C36 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 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
Bi1 C2 C3 C4 172.6(2) . . . . ?
Bi1 C13 C14 C15 175.3(2) . . . . ?
Bi1 C13 C18 C17 -174.93(18) . . . . ?
Bi1 C19 C20 C21 -178.6(2) . . . . ?
Bi1 C19 C24 C23 179.6(2) . . . . ?
Bi2 C11 C12 O1 2.2(4) . . . . ?
Bi2 C11 C12 C7 -174.7(2) . . . . ?
Bi2 C25 C26 C27 177.3(2) . . . . ?
Bi2 C25 C30 C29 -179.3(2) . . . . ?
Bi2 C31 C32 C33 174.73(18) . . . . ?
Bi2 C31 C36 C35 -176.4(2) . . . . ?
O1 C1 C2 Bi1 9.3(4) . . . . ?
O1 C1 C2 C3 -177.6(2) . . . . ?
O1 C1 C6 C5 178.1(2) . . . . ?
O1 C1 C6 C7 -1.9(3) . . . . ?
C1 O1 C12 C7 -0.1(3) . . . . ?
C1 O1 C12 C11 -177.2(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C7 C8 -179.3(3) . . . . ?
C1 C6 C7 C12 1.8(3) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C2 C1 C6 C7 177.6(2) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C12 -178.2(3) . . . . ?
C6 C1 C2 Bi1 -170.10(19) . . . . ?
C6 C1 C2 C3 3.0(4) . . . . ?
C6 C7 C8 C9 -178.6(3) . . . . ?
C6 C7 C12 O1 -1.1(3) . . . . ?
C6 C7 C12 C11 176.2(2) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C8 C7 C12 O1 179.8(2) . . . . ?
C8 C7 C12 C11 -2.9(4) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 Bi2 177.3(2) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 O1 180.0(3) . . . . ?
C10 C11 C12 C7 3.1(4) . . . . ?
C12 O1 C1 C2 -178.2(3) . . . . ?
C12 O1 C1 C6 1.3(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C13 C18 C17 1.5(4) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C18 C13 C14 C15 -1.0(4) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C24 C19 C20 C21 0.5(4) . . . . ?
C25 C26 C27 C28 2.8(4) . . . . ?
C26 C25 C30 C29 -1.1(4) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 1.3(5) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C31 C32 C33 C34 2.6(4) . . . . ?
C32 C31 C36 C35 1.4(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C36 C31 C32 C33 -3.1(4) . . . . ?
