#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:00:03 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572322.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_1572322
loop_
_publ_author_name
'Szlosek, Robert'
'Marquardt, Christian'
'Hegen, Oliver'
'Balázs, Gábor'
'Riesinger, Christoph'
'Timoshkin, Alexey Y.'
'Scheer, Manfred'
_publ_section_title
;
 Synthesis of bismuthanyl-substituted monomeric triel hydrides.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14837
_journal_page_last               14843
_journal_paper_doi               10.1039/d4sc03926b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C13 H32 B Bi N2 Si2'
_chemical_formula_sum            'C13 H32 B Bi N2 Si2'
_chemical_formula_weight         492.37
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5219)
;
_audit_update_record
;
2024-03-16 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.044(4)
_cell_angle_beta                 108.604(4)
_cell_angle_gamma                101.577(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5403(4)
_cell_length_b                   9.8557(6)
_cell_length_c                   12.1971(4)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.6730
_cell_measurement_theta_min      4.6570
_cell_volume                     1043.07(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   17.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.9004   57.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -69.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.9004   57.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.9004  -57.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega   98.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   47.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00  141.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000    0.0000 113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  GV50
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0675277000
_diffrn_orient_matrix_UB_12      0.0789797000
_diffrn_orient_matrix_UB_13      0.1298065000
_diffrn_orient_matrix_UB_21      -0.0351167000
_diffrn_orient_matrix_UB_22      0.1359587000
_diffrn_orient_matrix_UB_23      -0.0393431000
_diffrn_orient_matrix_UB_31      -0.1589176000
_diffrn_orient_matrix_UB_32      -0.0425279000
_diffrn_orient_matrix_UB_33      0.0105381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6314
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.073
_diffrn_reflns_theta_min         3.904
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.605
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.1943
_exptl_crystal_size_mid          0.1258
_exptl_crystal_size_min          0.1168
_refine_diff_density_max         1.572
_refine_diff_density_min         -2.289
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²+0.5687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             3974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03926b3.cif
_cod_data_source_block           p-12
_cod_depositor_comments
'Adding full bibliography for 1572322--1572325.cif.'
_cod_database_code               1572322
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C13 N2 Si2 B Bi H32'
_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.
;
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C2(H2A,H2B,H2C),
 C7(H7A,H7B,H7C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C),
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C)
;
_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 0.72818(2) 0.62961(2) 0.62213(2) 0.02858(9) Uani 1 1 d . . . . .
Si2 Si 0.6274(2) 0.66496(19) 0.79939(16) 0.0335(4) Uani 1 1 d . . . . .
Si1 Si 1.01805(19) 0.7308(2) 0.75498(16) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.4532(6) 0.8136(5) 0.4062(4) 0.0307(10) Uani 1 1 d . . . . .
N2 N 0.6391(6) 0.8323(6) 0.3404(5) 0.0332(11) Uani 1 1 d . . . . .
C3 C 0.3899(7) 0.7989(6) 0.2840(6) 0.0315(13) Uani 1 1 d . . . . .
C1 C 0.6083(7) 0.8359(6) 0.4420(5) 0.0278(12) Uani 1 1 d . . . . .
C5 C 0.5074(8) 0.8119(7) 0.2436(6) 0.0359(14) Uani 1 1 d . . . . .
C6 C 0.5054(9) 0.8047(9) 0.1205(6) 0.0460(17) Uani 1 1 d . . . . .
H6A H 0.5706 0.8901 0.1160 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.4028 0.7942 0.0680 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.5414 0.7253 0.0982 0.069 Uiso 1 1 calc GR . . . .
C10 C 1.1277(8) 0.7614(9) 0.6524(7) 0.0461(17) Uani 1 1 d . . . . .
H10A H 1.1187 0.6726 0.6051 0.069 Uiso 1 1 calc GR . . . .
H10B H 1.2336 0.8050 0.6979 0.069 Uiso 1 1 calc GR . . . .
H10C H 1.0868 0.8223 0.6020 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.6147(9) 0.8494(8) 0.8451(6) 0.0396(15) Uani 1 1 d . . . . .
H13A H 0.7158 0.9114 0.8792 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.5652 0.8508 0.9024 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.5567 0.8804 0.7773 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.3661(8) 0.8034(7) 0.4854(6) 0.0358(14) Uani 1 1 d . . . . .
H2A H 0.2894 0.8548 0.4640 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.4339 0.8426 0.5652 0.054 Uiso 1 1 calc GR . . . .
H2C H 0.3179 0.7059 0.4789 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.7928(9) 0.8408(9) 0.3358(7) 0.0458(17) Uani 1 1 d . . . . .
H7A H 0.8658 0.9159 0.3975 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.7940 0.8592 0.2606 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.8187 0.7529 0.3464 0.069 Uiso 1 1 calc GR . . . .
C4 C 0.2238(9) 0.7741(8) 0.2217(7) 0.0456(17) Uani 1 1 d . . . . .
H4A H 0.1716 0.6846 0.2308 0.068 Uiso 1 1 calc GR . . . .
H4B H 0.2037 0.7735 0.1393 0.068 Uiso 1 1 calc GR . . . .
H4C H 0.1881 0.8480 0.2544 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.4304(9) 0.5425(8) 0.7497(8) 0.0469(17) Uani 1 1 d . . . . .
H12A H 0.3645 0.5678 0.6820 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.3903 0.5503 0.8124 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.4358 0.4469 0.7293 0.070 Uiso 1 1 calc GR . . . .
C8 C 1.0583(9) 0.9035(9) 0.8586(7) 0.0525(19) Uani 1 1 d . . . . .
H8A H 1.0086 0.9666 0.8161 0.079 Uiso 1 1 calc GR . . . .
H8B H 1.1666 0.9449 0.8916 0.079 Uiso 1 1 calc GR . . . .
H8C H 1.0201 0.8869 0.9210 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.7460(10) 0.6110(10) 0.9342(7) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.7674 0.5230 0.9112 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.6908 0.6001 0.9874 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.8404 0.6825 0.9728 0.078 Uiso 1 1 calc GR . . . .
C9 C 1.0955(8) 0.6021(9) 0.8453(7) 0.0482(18) Uani 1 1 d . . . . .
H9A H 1.0434 0.5863 0.9000 0.072 Uiso 1 1 calc GR . . . .
H9B H 1.2030 0.6404 0.8881 0.072 Uiso 1 1 calc GR . . . .
H9C H 1.0794 0.5141 0.7938 0.072 Uiso 1 1 calc GR . . . .
B1 B 0.7241(9) 0.8614(7) 0.5717(6) 0.0325(15) Uani 1 1 d . . . . .
H1A H 0.679(9) 0.919(9) 0.631(7) 0.05(2) Uiso 1 1 d . . . . .
H1B H 0.839(9) 0.898(8) 0.579(7) 0.04(2) Uiso 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -5 3 0.0840 -2.2604 -5.3365 3.0090 -0.1835 -0.7645 0.6179
-2 6 1 0.0456 -2.0302 6.0017 1.0127 0.4684 0.8474 0.0781
-2 1 -6 0.0660 -2.1139 1.4194 -6.1864 -0.8337 0.5106 0.2104
6 1 -5 0.0615 5.6972 0.7902 -4.5172 -0.1392 0.0851 -0.9866
3 -1 5 0.0569 3.4129 -1.1678 4.8284 0.7650 -0.4686 -0.4418
-5 1 -3 0.0564 -4.8466 0.7128 -2.5158 -0.5976 0.3661 0.7134
2 -5 4 0.0745 2.0121 -4.9887 3.9972 0.2607 -0.9062 -0.0655
4 -5 -1 0.0604 4.3243 -5.3816 -0.5651 -0.2064 -0.8613 -0.4643
6 -2 -3 0.0572 6.1567 -1.8756 -2.7314 -0.0869 -0.3637 -0.9274
0 6 -2 0.0373 -0.1574 6.2793 -2.0051 0.2250 0.9381 -0.2632
-6 0 3 0.0779 -5.9371 -0.4855 3.3978 0.0018 0.0088 1.0000
-4 -1 7 0.0703 -4.0485 -1.4068 7.0906 0.5359 -0.3281 0.7779
6 0 -1 0.0541 5.9074 0.0326 -1.0716 0.2624 -0.1609 -0.9515
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
Si1 Bi1 Si2 94.57(6) . . ?
B1 Bi1 Si2 97.05(19) . . ?
B1 Bi1 Si1 89.12(18) . . ?
C13 Si2 Bi1 114.6(2) . . ?
C13 Si2 C12 108.5(3) . . ?
C13 Si2 C11 107.8(4) . . ?
C12 Si2 Bi1 106.7(3) . . ?
C11 Si2 Bi1 112.4(3) . . ?
C11 Si2 C12 106.4(4) . . ?
C10 Si1 Bi1 107.0(3) . . ?
C10 Si1 C9 107.6(4) . . ?
C8 Si1 Bi1 113.6(3) . . ?
C8 Si1 C10 108.1(4) . . ?
C8 Si1 C9 108.1(4) . . ?
C9 Si1 Bi1 112.3(3) . . ?
C3 N1 C2 125.0(6) . . ?
C1 N1 C3 110.7(5) . . ?
C1 N1 C2 124.3(5) . . ?
C1 N2 C5 111.3(5) . . ?
C1 N2 C7 123.3(6) . . ?
C5 N2 C7 125.2(6) . . ?
N1 C3 C4 122.0(6) . . ?
C5 C3 N1 106.6(6) . . ?
C5 C3 C4 131.3(6) . . ?
N1 C1 B1 127.4(6) . . ?
N2 C1 N1 104.4(5) . . ?
N2 C1 B1 128.2(6) . . ?
N2 C5 C6 123.6(6) . . ?
C3 C5 N2 106.9(6) . . ?
C3 C5 C6 129.5(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Bi1 B1 H1A 108(4) . . ?
Bi1 B1 H1B 100(4) . . ?
C1 B1 Bi1 107.2(4) . . ?
C1 B1 H1A 108(4) . . ?
C1 B1 H1B 113(4) . . ?
H1A B1 H1B 119(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 Si2 2.6452(18) . ?
Bi1 Si1 2.6278(17) . ?
Bi1 B1 2.442(7) . ?
Si2 C13 1.874(7) . ?
Si2 C12 1.882(8) . ?
Si2 C11 1.880(7) . ?
Si1 C10 1.885(7) . ?
Si1 C8 1.882(9) . ?
Si1 C9 1.889(7) . ?
N1 C3 1.395(8) . ?
N1 C1 1.365(8) . ?
N1 C2 1.461(8) . ?
N2 C1 1.360(8) . ?
N2 C5 1.381(9) . ?
N2 C7 1.471(9) . ?
C3 C5 1.352(9) . ?
C3 C4 1.476(10) . ?
C1 B1 1.569(9) . ?
C5 C6 1.487(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
B1 H1A 1.11(8) . ?
B1 H1B 1.05(8) . ?
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
N1 C3 C5 N2 0.7(7) . . . . ?
N1 C3 C5 C6 179.9(7) . . . . ?
N1 C1 B1 Bi1 83.5(7) . . . . ?
N2 C1 B1 Bi1 -97.3(6) . . . . ?
C3 N1 C1 N2 -1.0(6) . . . . ?
C3 N1 C1 B1 178.4(6) . . . . ?
C1 N1 C3 C5 0.2(7) . . . . ?
C1 N1 C3 C4 -179.9(6) . . . . ?
C1 N2 C5 C3 -1.4(7) . . . . ?
C1 N2 C5 C6 179.4(6) . . . . ?
C5 N2 C1 N1 1.4(7) . . . . ?
C5 N2 C1 B1 -177.9(6) . . . . ?
C2 N1 C3 C5 -178.4(6) . . . . ?
C2 N1 C3 C4 1.5(9) . . . . ?
C2 N1 C1 N2 177.6(5) . . . . ?
C2 N1 C1 B1 -3.0(9) . . . . ?
C7 N2 C1 N1 -175.2(6) . . . . ?
C7 N2 C1 B1 5.5(10) . . . . ?
C7 N2 C5 C3 175.1(6) . . . . ?
C7 N2 C5 C6 -4.1(10) . . . . ?
C4 C3 C5 N2 -179.2(6) . . . . ?
C4 C3 C5 C6 -0.1(12) . . . . ?
