#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:25:03 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/28/7132820.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_7132820
loop_
_publ_author_name
'Wang, Hanqiang'
_publ_section_title
;
 Synthesis, structure and reactivity of iminoborane radicals.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3806
_journal_page_last               3809
_journal_paper_doi               10.1039/d4cc00720d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C35 H62 B N3 O Si'
_chemical_formula_weight         579.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2572(3)
_cell_length_b                   18.6630(5)
_cell_length_c                   19.5822(5)
_cell_measurement_reflns_used    1147
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3695.67(17)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50562
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         3.294
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0521
_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)+(0.0870P)²+0.7507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             6711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00720d2.cif
_cod_data_source_block           whq123
_cod_depositor_comments
'Adding full bibliography for 7132819--7132821.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132820
_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_min   0.702
_shelx_estimated_absorpt_t_max   0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.41888(7) 0.12220(3) 0.26009(2) 0.0840(2) Uani 1 1 d . . . . .
B1 B 0.60664(15) 0.22219(8) 0.34051(7) 0.0413(3) Uani 1 1 d . . . . .
O1 O 0.70135(9) 0.20691(5) 0.39911(4) 0.0441(2) Uani 1 1 d . . . . .
N1 N 0.56281(10) 0.35947(6) 0.32907(5) 0.0410(3) Uani 1 1 d . . . . .
N2 N 0.69655(12) 0.13370(6) 0.42523(6) 0.0479(3) Uani 1 1 d . . . . .
N3 N 0.50832(14) 0.18814(7) 0.30087(6) 0.0593(3) Uani 1 1 d . . . . .
C1 C 0.53398(13) 0.36762(7) 0.39919(7) 0.0423(3) Uani 1 1 d . . . . .
C2 C 0.40909(13) 0.35167(8) 0.41499(8) 0.0498(3) Uani 1 1 d . . . . .
C3 C 0.39356(17) 0.35888(10) 0.48415(9) 0.0647(4) Uani 1 1 d . . . . .
H3B H 0.311591 0.349006 0.496335 0.078 Uiso 1 1 calc R U . . .
C4 C 0.49506(19) 0.37998(11) 0.53447(9) 0.0715(5) Uani 1 1 d . . . . .
H4A H 0.481829 0.383459 0.580191 0.086 Uiso 1 1 calc R U . . .
C5 C 0.61576(18) 0.39599(10) 0.51791(8) 0.0659(4) Uani 1 1 d . . . . .
H5A H 0.683820 0.410673 0.552588 0.079 Uiso 1 1 calc R U . . .
C6 C 0.63888(14) 0.39072(8) 0.44997(7) 0.0501(3) Uani 1 1 d . . . . .
C7 C 0.29115(14) 0.32924(10) 0.36215(9) 0.0616(4) Uani 1 1 d . . . . .
H7A H 0.321448 0.320961 0.317932 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2271(2) 0.26042(13) 0.38252(13) 0.0883(6) Uani 1 1 d . . . . .
H8A H 0.153086 0.248436 0.347535 0.132 Uiso 1 1 calc R U . . .
H8B H 0.290585 0.222192 0.386832 0.132 Uiso 1 1 calc R U . . .
H8C H 0.197377 0.267334 0.425996 0.132 Uiso 1 1 calc R U . . .
C9 C 0.18916(18) 0.39078(13) 0.35204(13) 0.0871(6) Uani 1 1 d . . . . .
H9A H 0.114144 0.376768 0.318542 0.131 Uiso 1 1 calc R U . . .
H9B H 0.161037 0.401098 0.395354 0.131 Uiso 1 1 calc R U . . .
H9C H 0.228861 0.432741 0.335938 0.131 Uiso 1 1 calc R U . . .
C10 C 0.77556(15) 0.41031(9) 0.43553(9) 0.0583(4) Uani 1 1 d . . . . .
H10A H 0.771766 0.410294 0.385188 0.070 Uiso 1 1 calc R U . . .
C11 C 0.87917(17) 0.35550(12) 0.46625(11) 0.0765(5) Uani 1 1 d . . . . .
H11A H 0.964044 0.369454 0.456218 0.115 Uiso 1 1 calc R U . . .
H11B H 0.882836 0.353251 0.515515 0.115 Uiso 1 1 calc R U . . .
H11C H 0.855886 0.309276 0.446376 0.115 Uiso 1 1 calc R U . . .
C12 C 0.8167(2) 0.48575(11) 0.46217(13) 0.0853(6) Uani 1 1 d . . . . .
H12A H 0.903128 0.496498 0.452303 0.128 Uiso 1 1 calc R U . . .
H12B H 0.754388 0.520174 0.439589 0.128 Uiso 1 1 calc R U . . .
H12C H 0.818157 0.487750 0.511286 0.128 Uiso 1 1 calc R U . . .
C13 C 0.54404(17) 0.41895(8) 0.27480(8) 0.0569(4) Uani 1 1 d . . . . .
C14 C 0.65337(18) 0.39873(9) 0.23404(8) 0.0607(4) Uani 1 1 d . . . . .
H14A H 0.733696 0.425062 0.251245 0.073 Uiso 1 1 calc R U . . .
H14B H 0.626460 0.409796 0.185316 0.073 Uiso 1 1 calc R U . . .
C15 C 0.67678(14) 0.31745(8) 0.24419(7) 0.0472(3) Uani 1 1 d . . . . .
C16 C 0.61866(12) 0.30199(7) 0.30945(6) 0.0386(3) Uani 1 1 d . . . . .
C17 C 0.4080(2) 0.41143(12) 0.22994(9) 0.0809(6) Uani 1 1 d . . . . .
H17A H 0.399816 0.364639 0.209313 0.121 Uiso 1 1 calc R U . . .
H17B H 0.340804 0.417788 0.258121 0.121 Uiso 1 1 calc R U . . .
H17C H 0.397893 0.447147 0.194160 0.121 Uiso 1 1 calc R U . . .
C18 C 0.5584(3) 0.49285(10) 0.30782(11) 0.0835(6) Uani 1 1 d . . . . .
H18A H 0.644244 0.497103 0.335928 0.125 Uiso 1 1 calc R U . . .
H18B H 0.548631 0.528746 0.272208 0.125 Uiso 1 1 calc R U . . .
H18C H 0.491542 0.499387 0.336169 0.125 Uiso 1 1 calc R U . . .
C19 C 0.82576(16) 0.29997(10) 0.26187(9) 0.0643(4) Uani 1 1 d . . . . .
H19A H 0.866589 0.331021 0.299122 0.077 Uiso 1 1 calc R U . . .
H19B H 0.836693 0.250861 0.278047 0.077 Uiso 1 1 calc R U . . .
C20 C 0.8960(2) 0.30969(14) 0.19931(12) 0.0926(7) Uani 1 1 d . . . . .
H20A H 0.891359 0.359564 0.185169 0.111 Uiso 1 1 calc R U . . .
H20B H 0.988509 0.296821 0.212112 0.111 Uiso 1 1 calc R U . . .
C21 C 0.8324(3) 0.26327(15) 0.13960(13) 0.1083(9) Uani 1 1 d . . . . .
H21A H 0.842363 0.213200 0.152737 0.130 Uiso 1 1 calc R U . . .
H21B H 0.876485 0.270894 0.100087 0.130 Uiso 1 1 calc R U . . .
C22 C 0.6867(3) 0.28097(14) 0.11967(10) 0.0940(7) Uani 1 1 d . . . . .
H22A H 0.647008 0.249589 0.082442 0.113 Uiso 1 1 calc R U . . .
H22B H 0.676969 0.329953 0.103044 0.113 Uiso 1 1 calc R U . . .
C23 C 0.61532(19) 0.27201(10) 0.18152(7) 0.0644(4) Uani 1 1 d . . . . .
H23A H 0.617803 0.221938 0.194951 0.077 Uiso 1 1 calc R U . . .
H23B H 0.523341 0.285549 0.167855 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2548(3) 0.1552(3) 0.21621(18) 0.1697(18) Uani 1 1 d . . . . .
H24A H 0.205148 0.115994 0.193068 0.255 Uiso 1 1 calc R U . . .
H24B H 0.207460 0.175242 0.250007 0.255 Uiso 1 1 calc R U . . .
H24C H 0.267111 0.191240 0.182938 0.255 Uiso 1 1 calc R U . . .
C25 C 0.4961(4) 0.08137(17) 0.18968(15) 0.1362(12) Uani 1 1 d . . . . .
H25A H 0.440380 0.043664 0.167912 0.204 Uiso 1 1 calc R U . . .
H25B H 0.506486 0.117322 0.155947 0.204 Uiso 1 1 calc R U . . .
H25C H 0.581075 0.062099 0.208917 0.204 Uiso 1 1 calc R U . . .
C26 C 0.3880(5) 0.0475(2) 0.31813(15) 0.203(3) Uani 1 1 d . . . . .
H26A H 0.335973 0.011235 0.291531 0.304 Uiso 1 1 calc R U . . .
H26B H 0.470862 0.027393 0.339694 0.304 Uiso 1 1 calc R U . . .
H26C H 0.341210 0.065369 0.353145 0.304 Uiso 1 1 calc R U . . .
C27 C 0.82425(17) 0.09900(9) 0.41815(9) 0.0614(4) Uani 1 1 d . . . . .
C28 C 0.8251(3) 0.09143(12) 0.34057(11) 0.0951(7) Uani 1 1 d . . . . .
H28A H 0.906180 0.069167 0.333488 0.143 Uiso 1 1 calc R U . . .
H28B H 0.751659 0.062391 0.320063 0.143 Uiso 1 1 calc R U . . .
H28C H 0.818117 0.137974 0.319400 0.143 Uiso 1 1 calc R U . . .
C29 C 0.95019(19) 0.13854(13) 0.45086(14) 0.0895(6) Uani 1 1 d . . . . .
H29A H 1.026232 0.111624 0.443276 0.134 Uiso 1 1 calc R U . . .
H29B H 0.952033 0.185043 0.430081 0.134 Uiso 1 1 calc R U . . .
H29C H 0.951241 0.143744 0.499722 0.134 Uiso 1 1 calc R U . . .
C30 C 0.8197(2) 0.02333(10) 0.44854(11) 0.0779(5) Uani 1 1 d . . . . .
H30A H 0.752097 -0.004213 0.419225 0.093 Uiso 1 1 calc R U . . .
H30B H 0.903932 -0.000029 0.447914 0.093 Uiso 1 1 calc R U . . .
C31 C 0.7911(2) 0.02258(12) 0.52135(12) 0.0892(6) Uani 1 1 d . . . . .
H31A H 0.862069 0.046219 0.552172 0.107 Uiso 1 1 calc R U . . .
H31B H 0.784973 -0.026437 0.536965 0.107 Uiso 1 1 calc R U . . .
C32 C 0.6625(2) 0.06106(11) 0.52256(11) 0.0819(6) Uani 1 1 d . . . . .
H32A H 0.645528 0.061989 0.569814 0.098 Uiso 1 1 calc R U . . .
H32B H 0.591643 0.034164 0.494961 0.098 Uiso 1 1 calc R U . . .
C33 C 0.65968(17) 0.13810(9) 0.49513(8) 0.0593(4) Uani 1 1 d . . . . .
C34 C 0.5169(2) 0.16388(13) 0.48425(11) 0.0826(6) Uani 1 1 d . . . . .
H34A H 0.487864 0.167687 0.528249 0.124 Uiso 1 1 calc R U . . .
H34B H 0.510882 0.209934 0.462104 0.124 Uiso 1 1 calc R U . . .
H34C H 0.461804 0.130291 0.455553 0.124 Uiso 1 1 calc R U . . .
C35 C 0.7426(3) 0.18768(13) 0.54719(9) 0.0902(7) Uani 1 1 d . . . . .
H35A H 0.709924 0.186240 0.590337 0.135 Uiso 1 1 calc R U . . .
H35B H 0.833127 0.172222 0.554427 0.135 Uiso 1 1 calc R U . . .
H35C H 0.736890 0.235785 0.529573 0.135 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 0.0181 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'
O O 0.0492 0.0322 '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
N3 Si1 C26 113.54(10) . . ?
N3 Si1 C24 111.20(15) . . ?
C26 Si1 C24 107.2(2) . . ?
N3 Si1 C25 112.98(11) . . ?
C26 Si1 C25 106.4(2) . . ?
C24 Si1 C25 104.89(17) . . ?
N3 B1 O1 137.34(13) . . ?
N3 B1 C16 108.57(11) . . ?
O1 B1 C16 114.07(11) . . ?
B1 O1 N2 114.62(10) . . ?
C16 N1 C1 122.07(10) . . ?
C16 N1 C13 113.80(10) . . ?
C1 N1 C13 123.85(11) . . ?
O1 N2 C33 107.45(10) . . ?
O1 N2 C27 106.98(10) . . ?
C33 N2 C27 118.35(12) . . ?
B1 N3 Si1 160.42(13) . . ?
C2 C1 C6 121.98(12) . . ?
C2 C1 N1 121.53(12) . . ?
C6 C1 N1 116.48(11) . . ?
C3 C2 C1 116.83(14) . . ?
C3 C2 C7 118.81(13) . . ?
C1 C2 C7 124.34(13) . . ?
C4 C3 C2 122.03(15) . . ?
C4 C3 H3B 119.0 . . ?
C2 C3 H3B 119.0 . . ?
C5 C4 C3 120.26(15) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.19(15) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 117.70(14) . . ?
C5 C6 C10 118.05(13) . . ?
C1 C6 C10 124.25(13) . . ?
C2 C7 C8 112.58(15) . . ?
C2 C7 C9 109.20(16) . . ?
C8 C7 C9 110.34(15) . . ?
C2 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
C9 C7 H7A 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 111.64(15) . . ?
C6 C10 C12 111.50(14) . . ?
C11 C10 C12 110.34(15) . . ?
C6 C10 H10A 107.7 . . ?
C11 C10 H10A 107.7 . . ?
C12 C10 H10A 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C17 110.04(16) . . ?
C18 C13 N1 111.83(12) . . ?
C17 C13 N1 109.30(13) . . ?
C18 C13 C14 114.74(15) . . ?
C17 C13 C14 110.90(14) . . ?
N1 C13 C14 99.56(11) . . ?
C13 C14 C15 106.69(12) . . ?
C13 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C16 C15 C23 113.51(12) . . ?
C16 C15 C14 102.69(11) . . ?
C23 C15 C14 113.90(13) . . ?
C16 C15 C19 106.44(11) . . ?
C23 C15 C19 108.70(13) . . ?
C14 C15 C19 111.30(13) . . ?
N1 C16 C15 110.11(11) . . ?
N1 C16 B1 125.48(11) . . ?
C15 C16 B1 123.58(11) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C15 112.08(15) . . ?
C20 C19 H19A 109.2 . . ?
C15 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C15 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 110.50(18) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.68(19) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 110.80(18) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C15 112.71(15) . . ?
C22 C23 H23A 109.1 . . ?
C15 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C15 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 106.55(14) . . ?
N2 C27 C29 116.44(14) . . ?
C28 C27 C29 108.39(18) . . ?
N2 C27 C30 106.22(14) . . ?
C28 C27 C30 107.81(16) . . ?
C29 C27 C30 111.06(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 113.55(16) . . ?
C31 C30 H30A 108.9 . . ?
C27 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C27 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 108.71(16) . . ?
C30 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 C33 114.01(17) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
N2 C33 C34 106.06(13) . . ?
N2 C33 C35 116.79(15) . . ?
C34 C33 C35 108.49(17) . . ?
N2 C33 C32 106.19(14) . . ?
C34 C33 C32 107.86(16) . . ?
C35 C33 C32 111.03(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N3 1.6578(13) . ?
Si1 C26 1.859(3) . ?
Si1 C24 1.862(3) . ?
Si1 C25 1.864(3) . ?
B1 N3 1.327(2) . ?
B1 O1 1.4031(17) . ?
B1 C16 1.6211(19) . ?
O1 N2 1.4627(14) . ?
N1 C16 1.3040(17) . ?
N1 C1 1.4601(16) . ?
N1 C13 1.5265(17) . ?
N2 C33 1.4821(18) . ?
N2 C27 1.488(2) . ?
C1 C2 1.3994(19) . ?
C1 C6 1.405(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.513(2) . ?
C3 C4 1.366(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(2) . ?
C5 H5A 0.9300 . ?
C6 C10 1.521(2) . ?
C7 C8 1.526(3) . ?
C7 C9 1.544(3) . ?
C7 H7A 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.524(3) . ?
C10 C12 1.536(2) . ?
C10 H10A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.520(2) . ?
C13 C17 1.525(3) . ?
C13 C14 1.529(2) . ?
C14 C15 1.543(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.5254(17) . ?
C15 C23 1.537(2) . ?
C15 C19 1.544(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.533(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.513(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.526(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.527(3) . ?
C27 C29 1.532(3) . ?
C27 C30 1.536(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.503(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.506(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.533(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.523(2) . ?
C33 C35 1.526(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
