#------------------------------------------------------------------------------
#$Date: 2020-06-04 04:15:42 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558171.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_1558171
loop_
_publ_author_name
'Mukhopadhyay, Deb Pratim'
'Schleier, Domenik'
'Wirsing, Sara'
'Ramler, Jacqueline'
'Kaiser, Dustin'
'Reusch, Engelbert'
'Hemberger, Patrick'
'Preitschopf, Tobias'
'Krummenacher, Ivo'
'Engels, Bernd'
'Fischer, Ingo'
'Lichtenberg, Crispin'
_publ_section_title
;
 Methylbismuth: an Organometallic Bismuthinidene Biradical
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02410D
_journal_year                    2020
_chemical_formula_moiety         'C13 H13 Bi S2'
_chemical_formula_sum            'C13 H13 Bi S2'
_chemical_formula_weight         442.33
_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     direct
_audit_creation_date             2020-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                108.600(4)
_cell_angle_beta                 94.491(4)
_cell_angle_gamma                90.019(4)
_cell_formula_units_Z            2
_cell_length_a                   4.0972(12)
_cell_length_b                   10.591(3)
_cell_length_c                   16.590(5)
_cell_measurement_reflns_used    6503
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.60
_cell_volume                     680.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.939
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.243
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.6775.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.503
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+0.8399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2706
_reflns_number_total             2944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02410d2.cif
_cod_data_source_block           Compound_8
_cod_original_cell_volume        679.9(3)
_cod_database_code               1558171
_shelx_shelxl_version_number     2018/3
_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   0.684
_shelx_estimated_absorpt_t_min   0.047
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.008
Uanis(C11) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C5A) = Uanis(C5)
Uanis(C11) = Uanis(C11A)
3. Others
 Sof(S1A)=Sof(S2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C8A)=Sof(C13A)=
 Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=
 Sof(H10A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C6A)=Sof(H6A)=
 Sof(C7A)=Sof(H7A)=Sof(C11)=Sof(H11)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C2)=Sof(C5A)=
 Sof(H5A)=Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C13)=
 Sof(H13)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C13A(H13A), C12A(H12A), C9A(H9A),
 C11A(H11A), C10A(H10A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.49251(4) 0.60133(2) 0.20271(2) 0.01473(7) Uani 1 1 d . . . . .
S1A S 0.0650(6) 0.7803(2) 0.28563(15) 0.0163(6) Uani 0.499(3) 1 d . . P A 2
S1 S 0.0076(6) 0.6642(2) 0.10006(15) 0.0162(6) Uani 0.501(3) 1 d . . P A 1
S2A S 0.0073(6) 0.4361(2) 0.10007(15) 0.0158(6) Uani 0.499(3) 1 d . . P A 2
S2 S 0.0647(6) 0.5055(2) 0.28597(15) 0.0161(6) Uani 0.501(3) 1 d . . P A 1
C1 C 0.511(2) 0.4006(9) 0.1083(6) 0.019(2) Uani 0.501(3) 1 d . . P A 1
H1A H 0.289082 0.361204 0.093205 0.029 Uiso 0.501(3) 1 calc R U P A 1
H1B H 0.648937 0.344165 0.132752 0.029 Uiso 0.501(3) 1 calc R U P A 1
H1C H 0.603004 0.407262 0.056979 0.029 Uiso 0.501(3) 1 calc R U P A 1
C1A C 0.509(3) 0.7089(9) 0.1084(6) 0.019(2) Uani 0.499(3) 1 d . . P A 2
H1AA H 0.625226 0.655993 0.060027 0.029 Uiso 0.499(3) 1 calc R U P A 2
H1AB H 0.622799 0.795217 0.135304 0.029 Uiso 0.499(3) 1 calc R U P A 2
H1AC H 0.284742 0.723150 0.088194 0.029 Uiso 0.499(3) 1 calc R U P A 2
C3 C 0.201(3) 0.9005(11) 0.0807(7) 0.031(3) Uani 0.501(3) 1 d . . P A 1
H3 H 0.241443 0.848827 0.024131 0.037 Uiso 0.501(3) 1 calc R U P A 1
C4 C 0.264(15) 1.039(4) 0.110(3) 0.038(8) Uani 0.501(3) 1 d . . P A 1
H4 H 0.348457 1.080418 0.072244 0.046 Uiso 0.501(3) 1 calc R U P A 1
C5 C 0.206(4) 1.1174(14) 0.1908(10) 0.024(3) Uani 0.501(3) 1 d . . P A 1
H5 H 0.247979 1.210887 0.208915 0.029 Uiso 0.501(3) 1 calc R U P A 1
C6 C 0.085(3) 1.0579(10) 0.2455(7) 0.026(2) Uani 0.501(3) 1 d . . P A 1
H6 H 0.043975 1.111315 0.301576 0.031 Uiso 0.501(3) 1 calc R U P A 1
C7 C 0.022(3) 0.9201(10) 0.2201(7) 0.024(2) Uani 0.501(3) 1 d . . P A 1
H7 H -0.060007 0.880662 0.258826 0.029 Uiso 0.501(3) 1 calc R U P A 1
C2 C 0.080(2) 0.8401(9) 0.1363(6) 0.017(2) Uani 0.501(3) 1 d . . P A 1
C8A C 0.080(2) 0.2963(9) 0.1366(6) 0.018(2) Uani 0.499(3) 1 d . . P A 2
C13A C 0.027(3) 0.2999(10) 0.2197(6) 0.023(2) Uani 0.499(3) 1 d . . P A 2
H13A H -0.051419 0.378419 0.258612 0.027 Uiso 0.499(3) 1 calc R U P A 2
C12A C 0.089(3) 0.1880(12) 0.2456(7) 0.027(2) Uani 0.499(3) 1 d . . P A 2
H12A H 0.050718 0.190493 0.301762 0.032 Uiso 0.499(3) 1 calc R U P A 2
C9A C 0.197(3) 0.1801(11) 0.0821(7) 0.030(3) Uani 0.499(3) 1 d . . P A 2
H9A H 0.235611 0.177655 0.025922 0.036 Uiso 0.499(3) 1 calc R U P A 2
C11A C 0.207(4) 0.0740(13) 0.1895(11) 0.020(3) Uani 0.499(3) 1 d . . P A 2
H11A H 0.251190 -0.000844 0.208000 0.024 Uiso 0.499(3) 1 calc R U P A 2
C10A C 0.262(14) 0.067(4) 0.105(3) 0.031(7) Uani 0.499(3) 1 d . U P A 2
H10A H 0.339399 -0.012134 0.066341 0.038 Uiso 0.499(3) 1 calc R U P A 2
C2A C 0.172(3) 0.7687(13) 0.3894(9) 0.020(3) Uani 0.499(3) 1 d . . P A 2
C3A C 0.362(2) 0.8725(10) 0.4484(6) 0.019(2) Uani 0.499(3) 1 d . . P A 2
H3A H 0.436655 0.944702 0.431812 0.023 Uiso 0.499(3) 1 calc R U P A 2
C4A C 0.441(3) 0.8704(10) 0.5313(7) 0.024(2) Uani 0.499(3) 1 d . . P A 2
H4A H 0.567155 0.941761 0.571175 0.029 Uiso 0.499(3) 1 calc R U P A 2
C5A C 0.334(6) 0.7620(15) 0.5564(14) 0.024(3) Uani 0.501(3) 1 d . . P A 2
H5A H 0.393740 0.758177 0.612010 0.029 Uiso 0.501(3) 1 calc R U P A 2
C6A C 0.143(3) 0.6632(12) 0.4985(7) 0.026(2) Uani 0.499(3) 1 d . . P A 2
H6A H 0.066921 0.590915 0.514880 0.031 Uiso 0.499(3) 1 calc R U P A 2
C7A C 0.055(3) 0.6659(15) 0.4155(9) 0.021(3) Uani 0.499(3) 1 d . . P A 2
H7A H -0.084127 0.597613 0.377143 0.025 Uiso 0.499(3) 1 calc R U P A 2
C8 C 0.167(3) 0.6213(12) 0.3912(7) 0.015(2) Uani 0.501(3) 1 d . . P A 1
C9 C 0.361(2) 0.5752(10) 0.4479(6) 0.020(2) Uani 0.501(3) 1 d . . P A 1
H9 H 0.436629 0.486579 0.430723 0.024 Uiso 0.501(3) 1 calc R U P A 1
C10 C 0.442(3) 0.6616(11) 0.5309(7) 0.026(2) Uani 0.501(3) 1 d . . P A 1
H10 H 0.571163 0.630717 0.570591 0.031 Uiso 0.501(3) 1 calc R U P A 1
C11 C 0.334(6) 0.7954(15) 0.5560(14) 0.020(3) Uani 0.499(3) 1 d . U P A 1
H11 H 0.394623 0.855057 0.611534 0.024 Uiso 0.499(3) 1 calc R U P A 1
C12 C 0.140(2) 0.8357(10) 0.4985(7) 0.024(2) Uani 0.501(3) 1 d . . P A 1
H12 H 0.060451 0.923654 0.515827 0.028 Uiso 0.501(3) 1 calc R U P A 1
C13 C 0.055(3) 0.7526(13) 0.4150(8) 0.019(2) Uani 0.501(3) 1 d . . P A 1
H13 H -0.074098 0.784013 0.375627 0.022 Uiso 0.501(3) 1 calc R U P A 1
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'
S S 0.1246 0.1234 '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
-1.00 -1.00 0.00 0.0710
1.00 0.00 0.00 0.0850
0.00 1.00 -1.00 0.0090
0.00 -1.00 1.00 0.0220
0.00 1.00 -2.00 0.0120
0.00 -1.00 2.00 0.0170
0.00 -1.00 -1.00 0.0220
0.00 1.00 1.00 0.0090
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
S1A Bi1 S2A 93.10(7) . . ?
S1A Bi1 S2 58.73(6) 1_655 1_655 ?
S1A Bi1 S2 124.93(7) . 1_655 ?
S1 Bi1 S1A 123.43(7) . 1_655 ?
S1 Bi1 S1 90.75(7) . 1_655 ?
S1 Bi1 S2A 111.57(7) . 1_655 ?
S1 Bi1 S2 170.05(7) . 1_655 ?
S2A Bi1 S2 123.53(7) . 1_655 ?
S2 Bi1 S1A 124.94(7) . 1_655 ?
S2 Bi1 S1 82.57(7) 1_655 1_655 ?
S2 Bi1 S1 171.00(6) . 1_655 ?
S2 Bi1 S1 93.18(7) . . ?
S2 Bi1 S2A 58.50(7) 1_655 1_655 ?
S2 Bi1 S2A 123.73(7) . 1_655 ?
S2 Bi1 S2 92.43(7) . 1_655 ?
C1 Bi1 S1A 125.9(3) . 1_655 ?
C1 Bi1 S1 82.6(3) . 1_655 ?
C1 Bi1 S1 89.6(3) . . ?
C1 Bi1 S2A 43.9(3) . 1_655 ?
C1 Bi1 S2 89.4(3) . . ?
C1 Bi1 S2 82.3(3) . 1_655 ?
C1A Bi1 S1A 88.9(3) . . ?
C1A Bi1 S2A 89.5(3) . . ?
C1A Bi1 S2 126.3(3) . 1_655 ?
Bi1 S1A Bi1 92.52(7) . 1_455 ?
C2A S1A Bi1 96.8(4) . . ?
Bi1 S1 Bi1 90.75(7) . 1_455 ?
C2 S1 Bi1 97.6(3) . . ?
C2 S1 Bi1 108.1(3) . 1_455 ?
Bi1 S2A Bi1 90.81(7) . 1_455 ?
C8A S2A Bi1 97.4(3) . . ?
Bi1 S2 Bi1 92.43(7) . 1_455 ?
C8 S2 Bi1 109.7(4) . 1_455 ?
C8 S2 Bi1 97.7(4) . . ?
Bi1 C1 H1A 109.5 . . ?
Bi1 C1 H1B 109.5 . . ?
Bi1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Bi1 C1A H1AA 109.5 . . ?
Bi1 C1A H1AB 109.5 . . ?
Bi1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119(2) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(11) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C2 119.5(10) . . ?
C2 C7 H7 120.2 . . ?
C3 C2 S1 119.0(8) . . ?
C3 C2 C7 119.1(9) . . ?
C7 C2 S1 121.9(8) . . ?
C13A C8A S2A 122.3(8) . . ?
C9A C8A S2A 119.7(8) . . ?
C9A C8A C13A 118.0(9) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A C8A 120.2(10) . . ?
C12A C13A H13A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C11A C12A C13A 120.1(11) . . ?
C11A C12A H12A 119.9 . . ?
C8A C9A H9A 118.2 . . ?
C8A C9A C10A 124(2) . . ?
C10A C9A H9A 118.2 . . ?
C12A C11A H11A 119.4 . . ?
C12A C11A C10A 121(2) . . ?
C10A C11A H11A 119.3 . . ?
C9A C10A C11A 117(3) . . ?
C9A C10A H10A 121.6 . . ?
C11A C10A H10A 121.6 . . ?
C3A C2A S1A 118.3(10) . . ?
C7A C2A S1A 122.4(10) . . ?
C7A C2A C3A 119.1(12) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.4(10) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.9 . . ?
C3A C4A C5A 120.2(12) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 120.8 . . ?
C6A C5A C4A 118.5(17) . . ?
C6A C5A H5A 120.8 . . ?
C5A C6A H6A 119.1 . . ?
C5A C6A C7A 121.7(13) . . ?
C7A C6A H6A 119.1 . . ?
C2A C7A C6A 120.0(12) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C9 C8 S2 117.1(9) . . ?
C9 C8 C13 121.4(11) . . ?
C13 C8 S2 121.5(8) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(10) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.5(16) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.7(12) . . ?
C13 C12 H12 118.7 . . ?
C8 C13 H13 121.0 . . ?
C12 C13 C8 118.0(11) . . ?
C12 C13 H13 121.0 . . ?
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 S1A 2.696(2) . ?
Bi1 S1A 2.969(2) 1_655 ?
Bi1 S1 3.014(2) 1_655 ?
Bi1 S1 2.736(2) . ?
Bi1 S2A 2.735(2) . ?
Bi1 S2A 3.012(2) 1_655 ?
Bi1 S2 2.699(2) . ?
Bi1 S2 2.970(2) 1_655 ?
Bi1 C1 2.208(10) . ?
Bi1 C1A 2.214(9) . ?
S1A C2A 1.786(14) . ?
S1 C2 1.782(9) . ?
S2A C8A 1.787(9) . ?
S2 C8 1.802(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.41(4) . ?
C3 C2 1.400(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(14) . ?
C7 H7 0.9500 . ?
C7 C2 1.418(14) . ?
C8A C13A 1.400(14) . ?
C8A C9A 1.386(14) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.400(14) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.382(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.39(4) . ?
C11A H11A 0.9500 . ?
C11A C10A 1.41(5) . ?
C10A H10A 0.9500 . ?
C2A C3A 1.401(16) . ?
C2A C7A 1.390(18) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.396(14) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.42(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.37(2) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.405(16) . ?
C7A H7A 0.9500 . ?
C8 C9 1.389(15) . ?
C8 C13 1.406(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.425(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.36(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(16) . ?
C13 H13 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 S1A C2A C3A 104.6(9) . . . . ?
Bi1 S1A C2A C3A -160.2(8) 1_455 . . . ?
Bi1 S1A C2A C7A 15.0(13) 1_455 . . . ?
Bi1 S1A C2A C7A -80.2(12) . . . . ?
Bi1 S1 C2 C3 -155.0(8) 1_455 . . . ?
Bi1 S1 C2 C3 111.7(8) . . . . ?
Bi1 S1 C2 C7 -67.5(8) . . . . ?
Bi1 S1 C2 C7 25.8(9) 1_455 . . . ?
Bi1 S2A C8A C13A -26.6(9) 1_455 . . . ?
Bi1 S2A C8A C13A 66.7(9) . . . . ?
Bi1 S2A C8A C9A 154.3(8) 1_455 . . . ?
Bi1 S2A C8A C9A -112.4(9) . . . . ?
Bi1 S2 C8 C9 -102.8(9) . . . . ?
Bi1 S2 C8 C9 161.8(8) 1_455 . . . ?
Bi1 S2 C8 C13 77.2(11) . . . . ?
Bi1 S2 C8 C13 -18.2(12) 1_455 . . . ?
S1A C2A C3A C4A 177.5(8) . . . . ?
S1A C2A C7A C6A -178.8(9) . . . . ?
S2A C8A C13A C12A -179.7(8) . . . . ?
S2A C8A C9A C10A 180(3) . . . . ?
S2 C8 C9 C10 -179.2(8) . . . . ?
S2 C8 C13 C12 178.9(9) . . . . ?
C3 C4 C5 C6 0(6) . . . . ?
C4 C3 C2 S1 -179(3) . . . . ?
C4 C3 C2 C7 0(3) . . . . ?
C4 C5 C6 C7 0(4) . . . . ?
C5 C6 C7 C2 -0.5(18) . . . . ?
C6 C7 C2 S1 179.5(8) . . . . ?
C6 C7 C2 C3 0.3(16) . . . . ?
C2 C3 C4 C5 -1(6) . . . . ?
C8A C13A C12A C11A 0.7(17) . . . . ?
C8A C9A C10A C11A -1(5) . . . . ?
C13A C8A C9A C10A 1(3) . . . . ?
C13A C12A C11A C10A -1(3) . . . . ?
C12A C11A C10A C9A 1(5) . . . . ?
C9A C8A C13A C12A -0.5(16) . . . . ?
C2A C3A C4A C5A 0.9(18) . . . . ?
C3A C2A C7A C6A -4(2) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C5A C6A C7A C2A 2(2) . . . . ?
C7A C2A C3A C4A 2.2(17) . . . . ?
C8 C9 C10 C11 -1.3(18) . . . . ?
C9 C8 C13 C12 -1(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
C11 C12 C13 C8 2(2) . . . . ?
C13 C8 C9 C10 0.8(18) . . . . ?
