#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:44:17 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574672.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_1574672
loop_
_publ_author_name
'Xu, Jian'
'Yao, Shenglai'
'Postils, Verònica'
'Matito, Eduard'
'Lorent, Christian'
'Driess, Matthias'
_publ_section_title
;
 Isolable monoatomic monovalent bismuth complexes with a redox
 non-innocent bis-silylenyl carborane ligand
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10826
_journal_page_last               10832
_journal_paper_doi               10.1039/D5SC02644J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C32 H56 B10 Bi N4 Si2, 2[C7H8]'
_chemical_formula_sum            'C46 H72 B10 Bi N4 Si2'
_chemical_formula_weight         1054.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-27
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2329(4)
_cell_length_b                   18.6010(4)
_cell_length_c                   13.6308(3)
_cell_measurement_reflns_used    10878
_cell_measurement_temperature    110.07(12)
_cell_measurement_theta_max      72.4760
_cell_measurement_theta_min      2.4070
_cell_volume                     5890.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      111.15
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  98.00   1.00    7.00    --   41.62-125.00 120.00   88
  2  ω    -31.00  50.00   1.00    7.00    --   41.62 -57.00-120.00   81
  3  ω      6.00  58.00   1.00    7.00    --   41.62-125.00-150.00   52
  4  ω    100.00 139.00   1.00    8.00    --  103.63  77.00 -90.00   39
  5  ω     90.00 136.00   1.00    8.00    --  103.63 -77.00-180.00   46
  6  ω     30.00  72.00   1.00    8.00    --  103.63 -77.00-180.00   42
  7  ω     83.00 150.00   1.00    8.00    --  103.63  45.00-120.00   67
  8  ω     82.00 122.00   1.00    8.00    --  103.63  77.00 -30.00   40
  9  ω     95.00 148.00   1.00    8.00    --  103.63 111.00 150.00   53
 10  ω     51.00 127.00   1.00    8.00    --  103.63 -61.00 -30.00   76
 11  ω     99.00 147.00   1.00    8.00    --  103.63 111.00 -90.00   48
 12  ω     44.00  70.00   1.00    8.00    --  103.63 -15.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21230
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.824
_diffrn_reflns_theta_min         3.805
_exptl_absorpt_coefficient_mu    6.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0781P)²+32.9507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02644j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1574669--1574673.cif.'
_cod_database_code               1574672
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Bi1(0.24) Bi2(0.01)
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C8(H8), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
2.c Boron cage BH refined with riding coordinates:
 B4(H4), B2(H2), B3(H3), B1(H1)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 336 electrons were 
found in a volume of 1442Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C6H6] per formula unit 
which account for 336 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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 0.0000 0.23445(3) 0.2500 0.0455(2) Uani 0.96 4 d S T P A 1
Si1 Si 0.07579(8) 0.33551(11) 0.2500 0.0331(4) Uani 1 2 d S T P A .
N1 N 0.13829(16) 0.3239(2) 0.3289(3) 0.0294(8) Uani 1 1 d . . . . .
C7 C 0.2344(2) 0.2951(4) 0.2500 0.0254(12) Uani 1 2 d S T P . .
C12 C 0.2523(3) 0.2247(4) 0.2500 0.0297(14) Uani 1 2 d S T P A .
H12 H 0.2248 0.1869 0.2500 0.036 Uiso 1 2 calc R U P . .
C6 C 0.1714(3) 0.3132(3) 0.2500 0.0237(12) Uani 1 2 d S T P A .
C11 C 0.3109(3) 0.2089(4) 0.2500 0.0339(15) Uani 1 2 d S T P . .
H11 H 0.3234 0.1602 0.2500 0.041 Uiso 1 2 calc R U P A .
C8 C 0.2746(3) 0.3510(4) 0.2500 0.0343(15) Uani 1 2 d S T P A .
H8 H 0.2626 0.3998 0.2500 0.041 Uiso 1 2 calc R U P . .
C10 C 0.3507(3) 0.2632(5) 0.2500 0.0391(17) Uani 1 2 d S T P A .
H10 H 0.3905 0.2520 0.2500 0.047 Uiso 1 2 calc R U P . .
C2 C 0.1501(2) 0.3121(3) 0.4348(3) 0.0352(11) Uani 1 1 d . . . . .
C3 C 0.0987(2) 0.3407(3) 0.4912(3) 0.0380(12) Uani 1 1 d . . . . .
H3A H 0.0942 0.3922 0.4780 0.057 Uiso 1 1 calc R U . . .
H3B H 0.1048 0.3332 0.5616 0.057 Uiso 1 1 calc R U . . .
H3C H 0.0639 0.3151 0.4705 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3337(3) 0.3329(5) 0.2500 0.0469(19) Uani 1 2 d S T P . .
H9 H 0.3618 0.3700 0.2500 0.056 Uiso 1 2 calc R U P A .
C1 C 0.0488(3) 0.4292(5) 0.2500 0.0396(17) Uani 1 2 d S T P A .
B4 B 0.0000 0.5427(4) 0.3549(5) 0.0273(14) Uani 1 2 d S T P A .
H4 H 0.0000 0.5705 0.4278 0.033 Uiso 1 2 calc R U P . .
C4 C 0.1564(3) 0.2318(3) 0.4533(4) 0.0580(19) Uani 1 1 d . . . . .
H4A H 0.1219 0.2068 0.4298 0.087 Uiso 1 1 calc R U . . .
H4B H 0.1611 0.2232 0.5238 0.087 Uiso 1 1 calc R U . . .
H4C H 0.1902 0.2137 0.4182 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2033(3) 0.3533(5) 0.4672(4) 0.0600(18) Uani 1 1 d . . . . .
H5A H 0.2377 0.3299 0.4407 0.090 Uiso 1 1 calc R U . . .
H5B H 0.2053 0.3537 0.5391 0.090 Uiso 1 1 calc R U . . .
H5C H 0.2011 0.4028 0.4429 0.090 Uiso 1 1 calc R U . . .
B2 B 0.0643(2) 0.5004(3) 0.3159(4) 0.0332(12) Uani 1 1 d . . . . .
H2 H 0.1037 0.5032 0.3631 0.040 Uiso 1 1 calc R U . A .
B3 B 0.0382(3) 0.5761(5) 0.2500 0.0322(16) Uani 1 2 d S T P A .
H3 H 0.0622 0.6284 0.2500 0.039 Uiso 1 2 calc R U P . .
B1 B 0.0000 0.4453(4) 0.1572(5) 0.0269(15) Uani 1 2 d S T P . .
H1 H 0.0000 0.4029 0.0989 0.032 Uiso 1 2 calc R U P A .
Bi2 Bi 0.0000 0.1931(5) 0.2500 0.0127(14) Uiso 0.04 4 d S . P A 2
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'
Bi Bi -4.0111 8.9310 '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'
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 Si1 86.25(8) . 3 ?
N1 Si1 Bi1 117.33(15) . . ?
N1 Si1 Bi1 117.33(15) 10_556 . ?
N1 Si1 N1 72.5(2) . 10_556 ?
N1 Si1 C6 36.28(12) . . ?
N1 Si1 C6 36.28(12) 10_556 . ?
N1 Si1 C1 112.4(2) 10_556 . ?
N1 Si1 C1 112.4(2) . . ?
N1 Si1 Bi2 110.06(17) 10_556 . ?
N1 Si1 Bi2 110.06(17) . . ?
C6 Si1 Bi1 122.56(17) . . ?
C6 Si1 Bi2 113.03(19) . . ?
C1 Si1 Bi1 117.1(3) . . ?
C1 Si1 C6 120.3(3) . . ?
C1 Si1 Bi2 126.6(3) . . ?
C6 N1 Si1 90.1(3) . . ?
C6 N1 C2 130.8(4) . . ?
C2 N1 Si1 137.7(3) . . ?
C12 C7 C6 120.6(6) . . ?
C12 C7 C8 120.3(6) . . ?
C8 C7 C6 119.0(6) . . ?
C7 C12 H12 120.1 . . ?
C7 C12 C11 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
N1 C6 Si1 53.6(3) 10_556 . ?
N1 C6 Si1 53.6(3) . . ?
N1 C6 N1 107.1(5) . 10_556 ?
N1 C6 C7 126.5(3) 10_556 . ?
N1 C6 C7 126.5(3) . . ?
C7 C6 Si1 177.6(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(7) . . ?
C9 C8 H8 120.9 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
N1 C2 C3 107.2(4) . . ?
N1 C2 C4 108.9(4) . . ?
N1 C2 C5 111.0(4) . . ?
C3 C2 C4 109.6(5) . . ?
C3 C2 C5 108.4(5) . . ?
C5 C2 C4 111.6(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
B2 C1 Si1 133.3(4) 10_556 . ?
B2 C1 Si1 133.3(4) . . ?
B2 C1 B2 66.4(5) . 10_556 ?
B2 C1 B1 66.6(3) 10_556 . ?
B2 C1 B1 113.9(5) . . ?
B2 C1 B1 66.6(3) . 10_556 ?
B2 C1 B1 113.9(5) 10_556 10_556 ?
B1 C1 Si1 112.7(4) . . ?
B1 C1 Si1 112.7(4) 10_556 . ?
B1 C1 B1 94.3(5) . 10_556 ?
B2 B4 H4 118.1 . . ?
B2 B4 H4 118.1 12 . ?
B2 B4 B2 115.2(6) 12 . ?
B2 B4 B3 59.8(3) 12 3 ?
B2 B4 B3 59.8(3) . . ?
B2 B4 B3 109.4(5) . 3 ?
B2 B4 B3 109.4(5) 12 . ?
B2 B4 B1 62.0(3) . 10_556 ?
B2 B4 B1 62.0(3) 12 10_556 ?
B3 B4 H4 123.1 . . ?
B3 B4 H4 123.1 3 . ?
B3 B4 B3 59.3(5) 3 . ?
B3 B4 B1 105.8(5) . 10_556 ?
B3 B4 B1 105.8(5) 3 10_556 ?
B1 B4 H4 122.7 10_556 . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 B2 B4 109.8(4) . . ?
C1 B2 B2 56.8(3) . 10_556 ?
C1 B2 H2 122.1 . . ?
C1 B2 B3 106.8(4) . . ?
C1 B2 B1 58.9(4) . 10_556 ?
B4 B2 B2 107.5(3) . 10_556 ?
B4 B2 H2 119.8 . . ?
B4 B2 B3 60.8(3) . . ?
B4 B2 B1 60.3(3) . 10_556 ?
B2 B2 H2 125.0 10_556 . ?
B2 B2 B1 101.4(3) 10_556 10_556 ?
B3 B2 B2 59.6(2) . 10_556 ?
B3 B2 H2 122.1 . . ?
B3 B2 B1 105.3(4) . 10_556 ?
B1 B2 H2 124.9 10_556 . ?
B4 B3 B4 105.6(5) 10_556 . ?
B4 B3 H3 123.2 . . ?
B4 B3 H3 123.2 10_556 . ?
B2 B3 B4 59.4(3) 10_556 10_556 ?
B2 B3 B4 107.3(5) 10_556 . ?
B2 B3 B4 107.3(5) . 10_556 ?
B2 B3 B4 59.4(3) . . ?
B2 B3 B2 60.7(5) 10_556 . ?
B2 B3 B3 109.9(3) 10_556 3 ?
B2 B3 B3 109.9(3) . 3 ?
B2 B3 H3 121.2 10_556 . ?
B2 B3 H3 121.2 . . ?
B3 B3 B4 60.3(2) 3 . ?
B3 B3 B4 60.3(2) 3 10_556 ?
B3 B3 H3 119.9 3 . ?
C1 B1 C1 82.2(5) 3 . ?
C1 B1 B4 103.9(5) . 10_556 ?
C1 B1 B4 103.8(5) 3 10_556 ?
C1 B1 B2 118.8(5) 3 10_556 ?
C1 B1 B2 54.5(4) 3 3 ?
C1 B1 B2 54.5(4) . 10_556 ?
C1 B1 B2 118.8(5) . 3 ?
C1 B1 H1 113.5 3 . ?
C1 B1 H1 113.5 . . ?
B4 B1 B2 57.7(3) 10_556 10_556 ?
B4 B1 B2 57.7(3) 10_556 3 ?
B4 B1 H1 129.6 10_556 . ?
B2 B1 B2 107.8(5) 10_556 3 ?
B2 B1 H1 122.1 10_556 . ?
B2 B1 H1 122.1 3 . ?
Si1 Bi2 Si1 67.21(19) . 3 ?
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 Si1 2.576(2) . ?
Bi1 Si1 2.576(2) 3 ?
Si1 N1 1.820(4) . ?
Si1 N1 1.820(4) 10_556 ?
Si1 C6 2.260(6) . ?
Si1 C1 1.851(8) . ?
Si1 Bi2 3.181(8) . ?
N1 C6 1.338(5) . ?
N1 C2 1.485(6) . ?
C7 C12 1.376(9) . ?
C7 C6 1.500(8) . ?
C7 C8 1.398(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.393(10) . ?
C6 N1 1.338(5) 10_556 ?
C11 H11 0.9500 . ?
C11 C10 1.369(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.355(12) . ?
C2 C3 1.517(6) . ?
C2 C4 1.523(8) . ?
C2 C5 1.519(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C9 H9 0.9500 . ?
C1 B2 1.641(10) . ?
C1 B2 1.641(10) 10_556 ?
C1 B1 1.725(7) . ?
C1 B1 1.725(7) 10_556 ?
B4 H4 1.1200 . ?
B4 B2 1.770(7) 12 ?
B4 B2 1.770(7) . ?
B4 B3 1.795(8) . ?
B4 B3 1.795(8) 3 ?
B4 B1 1.819(11) 10_556 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
B2 B2 1.796(11) 10_556 ?
B2 H2 1.1200 . ?
B2 B3 1.776(9) . ?
B2 B1 1.849(7) 10_556 ?
B3 B4 1.795(8) 10_556 ?
B3 B2 1.776(9) 10_556 ?
B3 B3 1.777(15) 3 ?
B3 H3 1.1200 . ?
B1 C1 1.725(7) 3 ?
B1 B4 1.819(11) 10_556 ?
B1 B2 1.849(7) 3 ?
B1 B2 1.849(7) 10_556 ?
B1 H1 1.1200 . ?
Bi2 Si1 3.181(8) 3 ?
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 Si1 N1 C6 108.6(3) . . . . ?
Bi1 Si1 N1 C2 -57.6(5) . . . . ?
Bi1 Si1 C1 B2 131.2(5) . . . . ?
Bi1 Si1 C1 B2 -131.2(5) . . . 10_556 ?
Bi1 Si1 C1 B1 52.6(4) . . . 10_556 ?
Bi1 Si1 C1 B1 -52.6(4) . . . . ?
Si1 N1 C6 N1 4.9(5) . . . 10_556 ?
Si1 N1 C6 C7 -177.0(5) . . . . ?
Si1 N1 C2 C3 -23.9(7) . . . . ?
Si1 N1 C2 C4 94.6(6) . . . . ?
Si1 N1 C2 C5 -142.1(5) . . . . ?
Si1 C1 B2 B4 -133.5(5) . . . . ?
Si1 C1 B2 B2 128.1(6) . . . 10_556 ?
Si1 C1 B2 B3 162.1(5) . . . . ?
Si1 C1 B2 B1 -99.8(5) . . . 10_556 ?
Si1 C1 B1 C1 97.0(4) . . . 3 ?
Si1 C1 B1 B4 -160.6(3) . . . 10_556 ?
Si1 C1 B1 B2 139.0(4) . . . 3 ?
Si1 C1 B1 B2 -129.0(4) . . . 10_556 ?
N1 Si1 N1 C6 -3.6(4) 10_556 . . . ?
N1 Si1 N1 C2 -169.8(4) 10_556 . . . ?
N1 Si1 C1 B2 -88.5(5) 10_556 . . . ?
N1 Si1 C1 B2 88.5(5) . . . 10_556 ?
N1 Si1 C1 B2 -9.0(6) . . . . ?
N1 Si1 C1 B2 9.0(6) 10_556 . . 10_556 ?
N1 Si1 C1 B1 -87.6(4) . . . 10_556 ?
N1 Si1 C1 B1 87.6(4) 10_556 . . . ?
N1 Si1 C1 B1 -167.1(3) 10_556 . . 10_556 ?
N1 Si1 C1 B1 167.1(3) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C12 C7 C6 N1 91.2(5) . . . . ?
C12 C7 C6 N1 -91.1(5) . . . 10_556 ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C6 Si1 N1 C2 -166.2(7) . . . . ?
C6 Si1 C1 B2 -48.8(5) . . . . ?
C6 Si1 C1 B2 48.8(5) . . . 10_556 ?
C6 Si1 C1 B1 -127.4(4) . . . 10_556 ?
C6 Si1 C1 B1 127.4(4) . . . . ?
C6 N1 C2 C3 174.5(5) . . . . ?
C6 N1 C2 C4 -67.0(7) . . . . ?
C6 N1 C2 C5 56.2(7) . . . . ?
C6 C7 C12 C11 180.0 . . . . ?
C6 C7 C8 C9 180.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C7 C6 N1 88.9(5) . . . 10_556 ?
C8 C7 C6 N1 -88.8(5) . . . . ?
C2 N1 C6 Si1 167.7(6) . . . . ?
C2 N1 C6 N1 172.6(3) . . . 10_556 ?
C2 N1 C6 C7 -9.3(9) . . . . ?
C1 Si1 N1 C6 -111.2(3) . . . . ?
C1 Si1 N1 C2 82.6(5) . . . . ?
C1 B2 B3 B4 103.6(4) . . . . ?
C1 B2 B3 B4 5.3(5) . . . 10_556 ?
C1 B2 B3 B2 -32.9(4) . . . 10_556 ?
C1 B2 B3 B3 69.3(4) . . . 3 ?
B4 B2 B3 B4 -98.3(5) . . . 10_556 ?
B4 B2 B3 B2 -136.6(4) . . . 10_556 ?
B4 B2 B3 B3 -34.3(3) . . . 3 ?
B2 C1 B2 B4 98.4(4) 10_556 . . . ?
B2 C1 B2 B3 34.1(4) 10_556 . . . ?
B2 C1 B2 B1 132.2(4) 10_556 . . 10_556 ?
B2 C1 B1 C1 -134.0(4) 10_556 . . 3 ?
B2 C1 B1 C1 -86.1(6) . . . 3 ?
B2 C1 B1 B4 -31.6(3) 10_556 . . 10_556 ?
B2 C1 B1 B4 16.4(5) . . . 10_556 ?
B2 C1 B1 B2 -44.1(7) . . . 3 ?
B2 C1 B1 B2 -92.1(6) 10_556 . . 3 ?
B2 C1 B1 B2 47.9(5) . . . 10_556 ?
B2 B4 B2 C1 0.0(8) 12 . . . ?
B2 B4 B2 B2 60.2(5) 12 . . 10_556 ?
B2 B4 B2 B3 98.7(6) 12 . . . ?
B2 B4 B2 B1 -33.2(5) 12 . . 10_556 ?
B2 B4 B3 B4 101.1(5) . . . 10_556 ?
B2 B4 B3 B4 -7.4(8) 12 . . 10_556 ?
B2 B4 B3 B2 38.9(4) . . . 10_556 ?
B2 B4 B3 B2 -108.5(6) 12 . . . ?
B2 B4 B3 B2 -69.6(5) 12 . . 10_556 ?
B2 B4 B3 B3 34.0(3) 12 . . 3 ?
B2 B4 B3 B3 142.4(3) . . . 3 ?
B2 B2 B3 B4 136.6(4) 10_556 . . . ?
B2 B2 B3 B4 38.3(2) 10_556 . . 10_556 ?
B2 B2 B3 B3 102.3(2) 10_556 . . 3 ?
B3 B4 B2 C1 -98.7(4) . . . . ?
B3 B4 B2 C1 -64.9(6) 3 . . . ?
B3 B4 B2 B2 -4.7(5) 3 . . 10_556 ?
B3 B4 B2 B2 -38.4(3) . . . 10_556 ?
B3 B4 B2 B3 33.8(4) 3 . . . ?
B3 B4 B2 B1 -131.9(5) . . . 10_556 ?
B3 B4 B2 B1 -98.1(5) 3 . . 10_556 ?
B3 B4 B3 B4 -41.3(6) 3 . . 10_556 ?
B3 B4 B3 B2 -142.4(3) 3 . . . ?
B3 B4 B3 B2 -103.5(4) 3 . . 10_556 ?
B1 C1 B2 B4 -33.7(4) 10_556 . . . ?
B1 C1 B2 B4 50.4(6) . . . . ?
B1 C1 B2 B2 -48.1(3) . . . 10_556 ?
B1 C1 B2 B2 -132.2(4) 10_556 . . 10_556 ?
B1 C1 B2 B3 -98.1(4) 10_556 . . . ?
B1 C1 B2 B3 -14.0(6) . . . . ?
B1 C1 B2 B1 84.1(5) . . . 10_556 ?
B1 C1 B1 C1 -19.8(7) 10_556 . . 3 ?
B1 C1 B1 B4 82.6(5) 10_556 . . 10_556 ?
B1 C1 B1 B2 22.2(8) 10_556 . . 3 ?
B1 C1 B1 B2 114.2(5) 10_556 . . 10_556 ?
B1 B4 B2 C1 33.2(4) 10_556 . . . ?
B1 B4 B2 B2 93.4(3) 10_556 . . 10_556 ?
B1 B4 B2 B3 131.9(5) 10_556 . . . ?
B1 B4 B3 B4 58.0(5) 10_556 . . 10_556 ?
B1 B4 B3 B2 -43.1(3) 10_556 . . . ?
B1 B4 B3 B2 -4.2(4) 10_556 . . 10_556 ?
B1 B4 B3 B3 99.3(3) 10_556 . . 3 ?
B1 B2 B3 B4 42.1(4) 10_556 . . . ?
B1 B2 B3 B4 -56.2(5) 10_556 . . 10_556 ?
B1 B2 B3 B2 -94.4(4) 10_556 . . 10_556 ?
B1 B2 B3 B3 7.8(4) 10_556 . . 3 ?
Bi2 Si1 N1 C6 101.9(3) . . . . ?
Bi2 Si1 N1 C2 -64.3(5) . . . . ?
Bi2 Si1 C1 B2 -131.2(5) . . . 10_556 ?
Bi2 Si1 C1 B2 131.2(5) . . . . ?
Bi2 Si1 C1 B1 -52.6(4) . . . . ?
Bi2 Si1 C1 B1 52.6(4) . . . 10_556 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.404 0.000 0.000 721.3 168.4 '4 C6H6'
2 -0.857 0.500 0.500 721.3 168.4 '4 C6H6'
