#------------------------------------------------------------------------------
#$Date: 2020-10-02 01:51:45 +0300 (Fri, 02 Oct 2020) $
#$Revision: 256895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135261.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_4135261
loop_
_publ_author_name
'Zhang, Hui'
'Wang, Junyi'
'Yang, Weiguang'
'Xiang, Libo'
'Sun, Weicheng'
'Ming, Wenbo'
'Li, Yinxin'
'Lin, Zhenyang'
'Ye, Qing'
_publ_section_title
;
 Solution-Phase Synthesis of a Base-Free Benzoborirene and a
 Three-Dimensional Inorganic Analogue.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c06538
_journal_year                    2020
_chemical_formula_moiety         'C23 H42 B N3 Si2'
_chemical_formula_sum            'C23 H42 B N3 Si2'
_chemical_formula_weight         427.58
_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             2019-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                91.440(2)
_cell_angle_beta                 98.925(2)
_cell_angle_gamma                99.721(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6320(5)
_cell_length_b                   10.2599(6)
_cell_length_c                   13.7887(7)
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.45
_cell_volume                     1324.97(12)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17835
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.432
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0427
_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)+(0.0368P)²+0.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5104
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c06538_si_002.cif
_cod_data_source_block           9
_cod_database_code               4135261
_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   0.985
_shelx_estimated_absorpt_t_min   0.971
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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
Si1 Si 0.86910(4) 0.71860(4) 0.82134(3) 0.01764(10) Uani 1 1 d . . . . .
Si2 Si 0.85088(4) 0.32278(4) 0.67029(3) 0.02088(11) Uani 1 1 d . . . . .
N1 N 0.42351(13) 0.24619(12) 0.64453(8) 0.0149(2) Uani 1 1 d . . . . .
N2 N 0.75800(13) 0.43565(12) 0.70595(9) 0.0175(3) Uani 1 1 d . . . . .
N3 N 0.45386(13) 0.25463(12) 0.80343(8) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.31460(19) 0.36463(18) 0.50688(12) 0.0287(4) Uani 1 1 d . . . . .
H1A H 0.223364 0.304143 0.503242 0.043 Uiso 1 1 calc GR . . . .
H1B H 0.325277 0.395528 0.441324 0.043 Uiso 1 1 calc GR . . . .
H1C H 0.316742 0.440677 0.551871 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.43629(16) 0.29249(15) 0.54444(10) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.526382 0.359062 0.551027 0.023 Uiso 1 1 calc R . . . .
C3 C 0.50261(15) 0.31270(14) 0.72558(10) 0.0143(3) Uani 1 1 d . . . . .
B4 B 0.62829(17) 0.44270(16) 0.72935(11) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.57480(15) 0.57663(14) 0.75700(10) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.66874(15) 0.69843(14) 0.78716(10) 0.0155(3) Uani 1 1 d . . . . .
C7 C 0.96125(16) 0.73786(16) 0.71146(11) 0.0221(3) Uani 1 1 d . . . . .
H7A H 1.064210 0.764931 0.733042 0.033 Uiso 1 1 calc GR . . . .
H7B H 0.924919 0.805465 0.670667 0.033 Uiso 1 1 calc GR . . . .
H7C H 0.942935 0.653294 0.673071 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.92988(18) 0.87933(17) 0.89658(12) 0.0279(4) Uani 1 1 d . . . . .
H8A H 1.031216 0.887441 0.924221 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.873942 0.880950 0.950077 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.916153 0.953325 0.854654 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.92685(19) 0.59292(17) 0.90671(12) 0.0292(4) Uani 1 1 d . . . . .
H9A H 0.889119 0.503918 0.876592 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.890467 0.602699 0.968553 0.044 Uiso 1 1 calc GR . . . .
H9C H 1.031348 0.606050 0.919875 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.60909(17) 0.81282(15) 0.79734(11) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.671180 0.894614 0.816595 0.024 Uiso 1 1 calc R . . . .
C11 C 0.46286(18) 0.81095(16) 0.78033(12) 0.0247(3) Uani 1 1 d . . . . .
H11 H 0.426132 0.890643 0.785919 0.030 Uiso 1 1 calc R . . . .
C12 C 0.37142(17) 0.69205(17) 0.75521(12) 0.0259(4) Uani 1 1 d . . . . .
H12 H 0.271038 0.688780 0.745284 0.031 Uiso 1 1 calc R . . . .
C13 C 0.42725(16) 0.57734(16) 0.74458(11) 0.0200(3) Uani 1 1 d . . . . .
H13 H 0.363161 0.495945 0.728233 0.024 Uiso 1 1 calc R . . . .
C14 C 0.7825(2) 0.14508(17) 0.69456(14) 0.0313(4) Uani 1 1 d . . . . .
H14A H 0.788407 0.135619 0.765555 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.840707 0.087430 0.668194 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.682975 0.119932 0.662526 0.047 Uiso 1 1 calc GR . . . .
C15 C 1.03997(19) 0.3593(2) 0.73623(17) 0.0414(5) Uani 1 1 d . . . . .
H15A H 1.082517 0.450421 0.725565 0.062 Uiso 1 1 calc GR . . . .
H15B H 1.095010 0.297865 0.710787 0.062 Uiso 1 1 calc GR . . . .
H15C H 1.041102 0.348567 0.806755 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.8594(2) 0.32959(18) 0.53541(13) 0.0325(4) Uani 1 1 d . . . . .
H16A H 0.763049 0.303913 0.497780 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.920244 0.268514 0.517331 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.899197 0.419892 0.520697 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.32228(15) 0.14494(14) 0.67166(11) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.21519(18) 0.05113(17) 0.60164(12) 0.0277(4) Uani 1 1 d . . . . .
H18A H 0.145217 0.001345 0.637552 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.263824 -0.010524 0.569933 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.166273 0.101027 0.551487 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.34202(15) 0.15031(14) 0.77135(11) 0.0170(3) Uani 1 1 d . . . . .
C20 C 0.52066(17) 0.29980(16) 0.90568(10) 0.0216(3) Uani 1 1 d . . . . .
H20 H 0.588906 0.383729 0.901521 0.026 Uiso 1 1 calc R . . . .
C21 C 0.41159(19) 0.33359(18) 0.96642(12) 0.0296(4) Uani 1 1 d . . . . .
H21A H 0.354187 0.392482 0.930380 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.461029 0.377987 1.029093 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.349161 0.252093 0.978976 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.6087(2) 0.20058(19) 0.95227(12) 0.0330(4) Uani 1 1 d . . . . .
H22A H 0.545229 0.117344 0.959654 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.659738 0.236463 1.017004 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.677617 0.184118 0.910102 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.25562(17) 0.06891(16) 0.83678(12) 0.0236(3) Uani 1 1 d . . . . .
H23A H 0.190430 0.121030 0.860938 0.035 Uiso 1 1 calc GR . . . .
H23B H 0.319514 0.043091 0.892635 0.035 Uiso 1 1 calc GR . . . .
H23C H 0.200329 -0.010671 0.799613 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.45146(19) 0.18173(17) 0.47320(11) 0.0276(4) Uani 1 1 d . . . . .
H24A H 0.522574 0.131546 0.504642 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.482247 0.219906 0.413970 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.359324 0.122515 0.455185 0.041 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
C7 Si1 C6 112.28(7) . . ?
C7 Si1 C8 105.51(7) . . ?
C8 Si1 C6 106.75(7) . . ?
C9 Si1 C6 113.05(7) . . ?
C9 Si1 C7 114.70(8) . . ?
C9 Si1 C8 103.50(8) . . ?
N2 Si2 C14 116.01(7) . . ?
N2 Si2 C15 110.20(8) . . ?
N2 Si2 C16 110.80(7) . . ?
C15 Si2 C14 105.36(9) . . ?
C16 Si2 C14 107.25(8) . . ?
C16 Si2 C15 106.71(9) . . ?
C3 N1 C2 121.51(12) . . ?
C3 N1 C17 109.82(11) . . ?
C17 N1 C2 128.16(12) . . ?
B4 N2 Si2 140.04(12) . . ?
C3 N3 C19 110.06(12) . . ?
C3 N3 C20 121.31(12) . . ?
C19 N3 C20 128.59(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 110.48(12) . . ?
N1 C2 H2 106.8 . . ?
N1 C2 C24 112.52(13) . . ?
C1 C2 H2 106.8 . . ?
C1 C2 C24 113.12(13) . . ?
C24 C2 H2 106.8 . . ?
N1 C3 N3 106.57(12) . . ?
N1 C3 B4 126.91(12) . . ?
N3 C3 B4 126.46(12) . . ?
N2 B4 C3 122.69(14) . . ?
N2 B4 C5 125.24(14) . . ?
C5 B4 C3 111.97(12) . . ?
C6 C5 B4 123.52(12) . . ?
C13 C5 B4 118.71(13) . . ?
C13 C5 C6 117.62(13) . . ?
C5 C6 Si1 125.30(11) . . ?
C10 C6 Si1 116.34(11) . . ?
C10 C6 C5 118.29(13) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
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 . . ?
C6 C10 H10 118.7 . . ?
C11 C10 C6 122.52(14) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.27(15) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.49(15) . . ?
C13 C12 H12 120.3 . . ?
C5 C13 H13 118.7 . . ?
C12 C13 C5 122.69(15) . . ?
C12 C13 H13 118.7 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 125.09(13) . . ?
C19 C17 N1 106.72(12) . . ?
C19 C17 C18 128.19(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C23 125.05(13) . . ?
C17 C19 N3 106.83(12) . . ?
C17 C19 C23 127.96(14) . . ?
N3 C20 H20 106.8 . . ?
N3 C20 C21 111.73(13) . . ?
N3 C20 C22 110.79(13) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C22 113.56(14) . . ?
C22 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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
Si1 C6 1.8887(15) . ?
Si1 C7 1.8696(16) . ?
Si1 C8 1.8810(17) . ?
Si1 C9 1.8637(17) . ?
Si2 N2 1.6855(13) . ?
Si2 C14 1.8876(18) . ?
Si2 C15 1.8769(19) . ?
Si2 C16 1.8767(18) . ?
N1 C2 1.4871(18) . ?
N1 C3 1.3480(17) . ?
N1 C17 1.4002(17) . ?
N2 B4 1.351(2) . ?
N3 C3 1.3497(17) . ?
N3 C19 1.3931(18) . ?
N3 C20 1.4838(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.521(2) . ?
C2 H2 1.0000 . ?
C2 C24 1.524(2) . ?
C3 B4 1.637(2) . ?
B4 C5 1.604(2) . ?
C5 C6 1.424(2) . ?
C5 C13 1.406(2) . ?
C6 C10 1.404(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.494(2) . ?
C17 C19 1.356(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C23 1.497(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.519(2) . ?
C20 C22 1.524(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
Si1 C6 C10 C11 -176.20(12) . . . . ?
Si2 N2 B4 C3 -1.3(3) . . . . ?
Si2 N2 B4 C5 -177.24(12) . . . . ?
N1 C3 B4 N2 -73.2(2) . . . . ?
N1 C3 B4 C5 103.24(16) . . . . ?
N1 C17 C19 N3 0.32(16) . . . . ?
N1 C17 C19 C23 175.93(14) . . . . ?
N2 B4 C5 C6 -18.5(2) . . . . ?
N2 B4 C5 C13 156.90(14) . . . . ?
N3 C3 B4 N2 109.86(17) . . . . ?
N3 C3 B4 C5 -73.70(18) . . . . ?
C2 N1 C3 N3 172.89(12) . . . . ?
C2 N1 C3 B4 -4.5(2) . . . . ?
C2 N1 C17 C18 7.8(2) . . . . ?
C2 N1 C17 C19 -172.29(14) . . . . ?
C3 N1 C2 C1 -100.54(16) . . . . ?
C3 N1 C2 C24 131.97(14) . . . . ?
C3 N1 C17 C18 179.59(15) . . . . ?
C3 N1 C17 C19 -0.49(16) . . . . ?
C3 N3 C19 C17 -0.05(17) . . . . ?
C3 N3 C19 C23 -175.83(14) . . . . ?
C3 N3 C20 C21 125.83(15) . . . . ?
C3 N3 C20 C22 -106.47(16) . . . . ?
C3 B4 C5 C6 165.13(12) . . . . ?
C3 B4 C5 C13 -19.44(18) . . . . ?
B4 C5 C6 Si1 -11.27(19) . . . . ?
B4 C5 C6 C10 172.00(13) . . . . ?
B4 C5 C13 C12 -172.07(14) . . . . ?
C5 C6 C10 C11 0.8(2) . . . . ?
C6 C5 C13 C12 3.6(2) . . . . ?
C6 C10 C11 C12 1.9(2) . . . . ?
C7 Si1 C6 C5 84.87(13) . . . . ?
C7 Si1 C6 C10 -98.35(12) . . . . ?
C8 Si1 C6 C5 -159.97(12) . . . . ?
C8 Si1 C6 C10 16.81(13) . . . . ?
C9 Si1 C6 C5 -46.83(14) . . . . ?
C9 Si1 C6 C10 129.96(11) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C11 C12 C13 C5 -0.9(2) . . . . ?
C13 C5 C6 Si1 173.25(10) . . . . ?
C13 C5 C6 C10 -3.48(19) . . . . ?
C14 Si2 N2 B4 -19.1(2) . . . . ?
C15 Si2 N2 B4 -138.64(17) . . . . ?
C16 Si2 N2 B4 103.49(18) . . . . ?
C17 N1 C2 C1 70.40(19) . . . . ?
C17 N1 C2 C24 -57.1(2) . . . . ?
C17 N1 C3 N3 0.45(16) . . . . ?
C17 N1 C3 B4 -176.98(13) . . . . ?
C18 C17 C19 N3 -179.77(15) . . . . ?
C18 C17 C19 C23 -4.2(3) . . . . ?
C19 N3 C3 N1 -0.25(16) . . . . ?
C19 N3 C3 B4 177.20(13) . . . . ?
C19 N3 C20 C21 -56.6(2) . . . . ?
C19 N3 C20 C22 71.13(19) . . . . ?
C20 N3 C3 N1 177.75(12) . . . . ?
C20 N3 C3 B4 -4.8(2) . . . . ?
C20 N3 C19 C17 -177.87(14) . . . . ?
C20 N3 C19 C23 6.4(2) . . . . ?
