#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:36:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133029.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_7133029
loop_
_publ_author_name
'Chen, Wenhao'
'Hu, Haisheng'
'Feng, Jie'
'Zhu, Lei'
'Wu, Di'
_publ_section_title
;
 Synthetic, structural and reactivity studies of a boryl-ethynyl Silylene.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5828
_journal_page_last               5831
_journal_paper_doi               10.1039/d4cc00922c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C86 H118 B2 N8 O2 Si2'
_chemical_formula_sum            'C86 H118 B2 N8 O2 Si2'
_chemical_formula_weight         1373.68
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5861(4)
_cell_length_b                   20.8352(5)
_cell_length_c                   14.9701(5)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.43
_cell_volume                     4172.7(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         1.955
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.9406.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0453
_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)+(0.0437P)²+1.2886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6857
_reflns_number_total             9220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00922c2.cif
_cod_data_source_block           mo_220428_fj0427_si_0m
_cod_depositor_comments
'Adding full bibliography for 7133025--7133030.cif.'
_cod_database_code               7133029
_shelx_shelxl_version_number     2019/2
_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   0.995
_shelx_estimated_absorpt_t_min   0.985
_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:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.57919(3) 0.53068(2) 0.50512(3) 0.02136(10) Uani 1 1 d . . . . .
O1 O 0.54759(7) 0.45445(4) 0.51461(6) 0.0235(2) Uani 1 1 d . . . . .
N1 N 0.74627(10) 0.70783(6) 0.76420(9) 0.0325(3) Uani 1 1 d . . . . .
N2 N 0.58806(10) 0.69852(6) 0.79166(9) 0.0330(3) Uani 1 1 d . . . . .
N3 N 0.61505(9) 0.57083(6) 0.40755(8) 0.0251(3) Uani 1 1 d . . . . .
N4 N 0.71734(9) 0.51008(6) 0.49322(8) 0.0264(3) Uani 1 1 d . . . . .
C1 C 0.61739(11) 0.58015(7) 0.60815(10) 0.0258(3) Uani 1 1 d . . . . .
C2 C 0.63760(11) 0.61771(7) 0.66960(10) 0.0273(3) Uani 1 1 d . . . . .
C3 C 0.73044(13) 0.75432(8) 0.82745(12) 0.0392(4) Uani 1 1 d . . . . .
H3 H 0.778169 0.785151 0.854140 0.047 Uiso 1 1 calc R U . . .
C4 C 0.63747(13) 0.74851(8) 0.84443(12) 0.0398(4) Uani 1 1 d . . . . .
H4 H 0.609144 0.774235 0.885826 0.048 Uiso 1 1 calc R U . . .
C5 C 0.83823(12) 0.70172(8) 0.73056(12) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.84675(13) 0.73101(9) 0.64826(13) 0.0422(4) Uani 1 1 d . . . . .
C7 C 0.93677(15) 0.72362(11) 0.61649(15) 0.0547(5) Uani 1 1 d . . . . .
H7 H 0.944814 0.743299 0.560967 0.066 Uiso 1 1 calc R U . . .
C8 C 1.01389(15) 0.68839(11) 0.66415(17) 0.0595(6) Uani 1 1 d . . . . .
H8 H 1.074436 0.683804 0.641180 0.071 Uiso 1 1 calc R U . . .
C9 C 1.00420(14) 0.65976(10) 0.74464(16) 0.0565(5) Uani 1 1 d . . . . .
H9 H 1.058410 0.635699 0.776851 0.068 Uiso 1 1 calc R U . . .
C10 C 0.91608(13) 0.66534(9) 0.78015(13) 0.0438(4) Uani 1 1 d . . . . .
C11 C 0.76152(15) 0.76935(9) 0.59424(13) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.700580 0.760896 0.621449 0.057 Uiso 1 1 calc R U . . .
C12 C 0.73884(19) 0.74742(12) 0.49584(15) 0.0694(7) Uani 1 1 d . . . . .
H12A H 0.796894 0.755731 0.466808 0.104 Uiso 1 1 calc R U . . .
H12B H 0.680931 0.771050 0.463763 0.104 Uiso 1 1 calc R U . . .
H12C H 0.724089 0.701344 0.493572 0.104 Uiso 1 1 calc R U . . .
C13 C 0.78226(19) 0.84120(10) 0.60164(16) 0.0662(6) Uani 1 1 d . . . . .
H13A H 0.789834 0.854404 0.665304 0.099 Uiso 1 1 calc R U . . .
H13B H 0.726393 0.864604 0.565760 0.099 Uiso 1 1 calc R U . . .
H13C H 0.843891 0.850792 0.578621 0.099 Uiso 1 1 calc R U . . .
C14 C 0.90414(15) 0.63087(10) 0.86678(14) 0.0539(5) Uani 1 1 d . . . . .
H14 H 0.844679 0.649748 0.888165 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8828(2) 0.55994(12) 0.84841(19) 0.0822(8) Uani 1 1 d . . . . .
H15A H 0.821517 0.555264 0.803396 0.123 Uiso 1 1 calc R U . . .
H15B H 0.874171 0.538556 0.904852 0.123 Uiso 1 1 calc R U . . .
H15C H 0.938802 0.540332 0.825151 0.123 Uiso 1 1 calc R U . . .
C16 C 0.9937(2) 0.63910(15) 0.94295(19) 0.0942(9) Uani 1 1 d . . . . .
H16A H 1.053006 0.619855 0.924733 0.141 Uiso 1 1 calc R U . . .
H16B H 0.980070 0.617832 0.997884 0.141 Uiso 1 1 calc R U . . .
H16C H 1.005648 0.684917 0.955153 0.141 Uiso 1 1 calc R U . . .
C17 C 0.49445(12) 0.67327(9) 0.80816(11) 0.0381(4) Uani 1 1 d . . . . .
C18 C 0.49722(14) 0.63071(10) 0.88084(12) 0.0452(5) Uani 1 1 d . . . . .
C19 C 0.40629(17) 0.60659(12) 0.89758(14) 0.0603(6) Uani 1 1 d . . . . .
H19 H 0.405573 0.577407 0.946227 0.072 Uiso 1 1 calc R U . . .
C20 C 0.31749(16) 0.62475(13) 0.84415(16) 0.0681(7) Uani 1 1 d . . . . .
H20 H 0.256225 0.608250 0.856865 0.082 Uiso 1 1 calc R U . . .
C21 C 0.31639(15) 0.66632(12) 0.77283(15) 0.0601(6) Uani 1 1 d . . . . .
H21 H 0.254304 0.678092 0.736943 0.072 Uiso 1 1 calc R U . . .
C22 C 0.40473(13) 0.69156(10) 0.75214(12) 0.0444(4) Uani 1 1 d . . . . .
C23 C 0.59482(15) 0.60933(10) 0.93853(12) 0.0480(5) Uani 1 1 d . . . . .
H23 H 0.648613 0.638295 0.924101 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6211(2) 0.54117(11) 0.91387(16) 0.0709(7) Uani 1 1 d . . . . .
H24A H 0.568623 0.511639 0.925486 0.106 Uiso 1 1 calc R U . . .
H24B H 0.685022 0.528640 0.950790 0.106 Uiso 1 1 calc R U . . .
H24C H 0.626560 0.539435 0.849498 0.106 Uiso 1 1 calc R U . . .
C25 C 0.59441(19) 0.61491(14) 1.03980(14) 0.0740(7) Uani 1 1 d . . . . .
H25A H 0.581947 0.659603 1.054908 0.111 Uiso 1 1 calc R U . . .
H25B H 0.659356 0.601230 1.073624 0.111 Uiso 1 1 calc R U . . .
H25C H 0.541672 0.587483 1.056099 0.111 Uiso 1 1 calc R U . . .
C26 C 0.40247(14) 0.73526(10) 0.67127(13) 0.0494(5) Uani 1 1 d . . . . .
H26 H 0.462715 0.763604 0.683652 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4081(2) 0.69695(13) 0.58562(14) 0.0758(8) Uani 1 1 d . . . . .
H27A H 0.471085 0.672953 0.593772 0.114 Uiso 1 1 calc R U . . .
H27B H 0.405058 0.726352 0.534106 0.114 Uiso 1 1 calc R U . . .
H27C H 0.351838 0.666914 0.573883 0.114 Uiso 1 1 calc R U . . .
C28 C 0.30980(16) 0.77858(11) 0.65175(17) 0.0683(7) Uani 1 1 d . . . . .
H28A H 0.250985 0.752536 0.628002 0.102 Uiso 1 1 calc R U . . .
H28B H 0.319528 0.811138 0.606848 0.102 Uiso 1 1 calc R U . . .
H28C H 0.299732 0.799722 0.707942 0.102 Uiso 1 1 calc R U . . .
C29 C 0.70841(11) 0.54538(7) 0.42005(10) 0.0259(3) Uani 1 1 d . . . . .
C30 C 0.55955(11) 0.60842(7) 0.33009(10) 0.0294(3) Uani 1 1 d . . . . .
C31 C 0.49254(13) 0.65626(8) 0.36812(12) 0.0378(4) Uani 1 1 d . . . . .
H31A H 0.445181 0.632974 0.398622 0.057 Uiso 1 1 calc R U . . .
H31B H 0.455658 0.681952 0.318464 0.057 Uiso 1 1 calc R U . . .
H31C H 0.533752 0.684596 0.411709 0.057 Uiso 1 1 calc R U . . .
C32 C 0.49739(13) 0.56148(9) 0.26498(11) 0.0412(4) Uani 1 1 d . . . . .
H32A H 0.541880 0.530979 0.241958 0.062 Uiso 1 1 calc R U . . .
H32B H 0.458845 0.585249 0.214117 0.062 Uiso 1 1 calc R U . . .
H32C H 0.451575 0.538079 0.297086 0.062 Uiso 1 1 calc R U . . .
C33 C 0.62790(13) 0.64765(8) 0.27942(11) 0.0364(4) Uani 1 1 d . . . . .
H33A H 0.673377 0.673742 0.322882 0.055 Uiso 1 1 calc R U . . .
H33B H 0.587154 0.675782 0.235203 0.055 Uiso 1 1 calc R U . . .
H33C H 0.666865 0.618511 0.247791 0.055 Uiso 1 1 calc R U . . .
C34 C 0.78413(12) 0.55469(8) 0.36011(11) 0.0331(4) Uani 1 1 d . . . . .
C35 C 0.78172(15) 0.51469(9) 0.28558(12) 0.0461(5) Uani 1 1 d . . . . .
H35 H 0.733300 0.481438 0.274271 0.055 Uiso 1 1 calc R U . . .
C36 C 0.84998(18) 0.52324(11) 0.22757(15) 0.0607(6) Uani 1 1 d . . . . .
H36 H 0.848043 0.495857 0.176550 0.073 Uiso 1 1 calc R U . . .
C37 C 0.91982(16) 0.57079(12) 0.24352(16) 0.0625(6) Uani 1 1 d . . . . .
H37 H 0.966222 0.576346 0.203449 0.075 Uiso 1 1 calc R U . . .
C38 C 0.92360(14) 0.61075(11) 0.31713(15) 0.0555(6) Uani 1 1 d . . . . .
H38 H 0.972595 0.643691 0.327792 0.067 Uiso 1 1 calc R U . . .
C39 C 0.85554(12) 0.60299(9) 0.37623(13) 0.0415(4) Uani 1 1 d . . . . .
H39 H 0.858028 0.630552 0.427130 0.050 Uiso 1 1 calc R U . . .
C40 C 0.80655(11) 0.47775(8) 0.54490(11) 0.0322(4) Uani 1 1 d . . . . .
C41 C 0.85217(15) 0.43068(10) 0.48528(14) 0.0536(5) Uani 1 1 d . . . . .
H41A H 0.800481 0.400945 0.456163 0.080 Uiso 1 1 calc R U . . .
H41B H 0.905876 0.406432 0.522813 0.080 Uiso 1 1 calc R U . . .
H41C H 0.879420 0.454479 0.438646 0.080 Uiso 1 1 calc R U . . .
C42 C 0.88348(13) 0.52766(9) 0.58596(13) 0.0477(5) Uani 1 1 d . . . . .
H42A H 0.911925 0.548412 0.537494 0.072 Uiso 1 1 calc R U . . .
H42B H 0.936878 0.506593 0.628291 0.072 Uiso 1 1 calc R U . . .
H42C H 0.851047 0.560026 0.618458 0.072 Uiso 1 1 calc R U . . .
C43 C 0.77057(12) 0.44084(9) 0.62106(13) 0.0434(4) Uani 1 1 d . . . . .
H43A H 0.741723 0.470881 0.659769 0.065 Uiso 1 1 calc R U . . .
H43B H 0.827150 0.418344 0.657368 0.065 Uiso 1 1 calc R U . . .
H43C H 0.719712 0.409560 0.594992 0.065 Uiso 1 1 calc R U . . .
B1 B 0.65701(13) 0.67126(8) 0.74003(12) 0.0280(4) Uani 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 Si1 O1 85.46(5) . 3_666 ?
O1 Si1 N3 100.30(5) 3_666 . ?
O1 Si1 N3 128.18(5) . . ?
O1 Si1 N4 165.00(5) 3_666 . ?
O1 Si1 N4 93.69(5) . . ?
O1 Si1 C1 99.74(6) 3_666 . ?
O1 Si1 C1 120.06(6) . . ?
N3 Si1 N4 68.55(5) . . ?
N3 Si1 C1 109.68(6) . . ?
C1 Si1 N4 93.65(6) . . ?
Si1 O1 Si1 94.54(5) . 3_666 ?
C3 N1 C5 123.15(13) . . ?
C3 N1 B1 108.55(13) . . ?
B1 N1 C5 128.28(13) . . ?
C4 N2 C17 121.68(13) . . ?
C4 N2 B1 107.71(13) . . ?
B1 N2 C17 129.01(13) . . ?
C29 N3 Si1 94.82(9) . . ?
C29 N3 C30 130.27(12) . . ?
C30 N3 Si1 134.05(10) . . ?
C29 N4 Si1 90.14(9) . . ?
C29 N4 C40 129.90(13) . . ?
C40 N4 Si1 139.47(10) . . ?
C2 C1 Si1 172.99(14) . . ?
C1 C2 B1 173.33(16) . . ?
N1 C3 H3 125.4 . . ?
C4 C3 N1 109.17(14) . . ?
C4 C3 H3 125.4 . . ?
N2 C4 H4 125.2 . . ?
C3 C4 N2 109.56(14) . . ?
C3 C4 H4 125.2 . . ?
C6 C5 N1 118.86(15) . . ?
C6 C5 C10 122.10(17) . . ?
C10 C5 N1 119.03(16) . . ?
C5 C6 C11 121.77(16) . . ?
C7 C6 C5 117.67(18) . . ?
C7 C6 C11 120.57(18) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.51(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C14 121.69(17) . . ?
C9 C10 C5 117.42(19) . . ?
C9 C10 C14 120.84(18) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 111.38(17) . . ?
C6 C11 C13 111.34(16) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.66(18) . . ?
C13 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.5 . . ?
C10 C14 C15 110.55(18) . . ?
C10 C14 C16 113.32(19) . . ?
C15 C14 H14 107.5 . . ?
C15 C14 C16 110.3(2) . . ?
C16 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 117.46(15) . . ?
C18 C17 C22 122.58(17) . . ?
C22 C17 N2 119.96(17) . . ?
C17 C18 C23 122.07(16) . . ?
C19 C18 C17 117.58(19) . . ?
C19 C18 C23 120.32(19) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C26 122.38(16) . . ?
C21 C22 C17 117.11(19) . . ?
C21 C22 C26 120.50(18) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 110.71(16) . . ?
C18 C23 C25 112.96(18) . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 110.73(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 111.20(17) . . ?
C22 C26 C28 114.10(18) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 107.92(17) . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 Si1 50.24(7) . . ?
N3 C29 C34 126.33(13) . . ?
N4 C29 Si1 56.25(8) . . ?
N4 C29 N3 106.46(13) . . ?
N4 C29 C34 127.19(13) . . ?
C34 C29 Si1 175.71(11) . . ?
N3 C30 C31 107.87(12) . . ?
N3 C30 C32 107.97(12) . . ?
N3 C30 C33 113.39(12) . . ?
C31 C30 C32 110.92(14) . . ?
C31 C30 C33 106.77(13) . . ?
C32 C30 C33 109.93(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C29 118.91(15) . . ?
C35 C34 C39 119.50(16) . . ?
C39 C34 C29 121.59(15) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.53(19) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 119.56(19) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N4 C40 C41 111.41(13) . . ?
N4 C40 C42 109.96(13) . . ?
N4 C40 C43 106.27(12) . . ?
C42 C40 C41 110.70(15) . . ?
C43 C40 C41 109.18(15) . . ?
C43 C40 C42 109.20(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 B1 N2 104.99(13) . . ?
N1 B1 C2 127.12(15) . . ?
N2 B1 C2 127.77(14) . . ?
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 O1 1.6577(10) . ?
Si1 O1 1.7242(10) 3_666 ?
Si1 N3 1.8217(12) . ?
Si1 N4 1.9634(13) . ?
Si1 C1 1.8525(15) . ?
N1 C3 1.397(2) . ?
N1 C5 1.432(2) . ?
N1 B1 1.425(2) . ?
N2 C4 1.405(2) . ?
N2 C17 1.437(2) . ?
N2 B1 1.432(2) . ?
N3 C29 1.3574(18) . ?
N3 C30 1.4906(18) . ?
N4 C29 1.3073(19) . ?
N4 C40 1.4813(19) . ?
C1 C2 1.203(2) . ?
C2 B1 1.526(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C10 1.404(2) . ?
C6 C7 1.396(3) . ?
C6 C11 1.519(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(3) . ?
C10 C14 1.516(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.522(3) . ?
C11 C13 1.524(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.522(3) . ?
C14 C16 1.525(3) . ?
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 1.399(3) . ?
C17 C22 1.406(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C22 C26 1.511(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.525(3) . ?
C23 C25 1.521(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(3) . ?
C26 C28 1.535(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.491(2) . ?
C30 C31 1.525(2) . ?
C30 C32 1.527(2) . ?
C30 C33 1.533(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.389(2) . ?
C34 C39 1.389(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.528(2) . ?
C40 C42 1.526(2) . ?
C40 C43 1.525(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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 N3 C29 N4 -1.65(12) . . . . ?
Si1 N3 C29 C34 176.74(13) . . . . ?
Si1 N3 C30 C31 46.27(18) . . . . ?
Si1 N3 C30 C32 -73.66(17) . . . . ?
Si1 N3 C30 C33 164.28(11) . . . . ?
Si1 N4 C29 N3 1.53(11) . . . . ?
Si1 N4 C29 C34 -176.84(14) . . . . ?
Si1 N4 C40 C41 132.31(15) . . . . ?
Si1 N4 C40 C42 -104.57(17) . . . . ?
Si1 N4 C40 C43 13.5(2) . . . . ?
O1 Si1 O1 Si1 0.0 3_666 . . 3_666 ?
O1 Si1 N3 C29 -168.42(8) 3_666 . . . ?
O1 Si1 N3 C29 -76.09(10) . . . . ?
O1 Si1 N3 C30 93.73(14) . . . . ?
O1 Si1 N3 C30 1.40(14) 3_666 . . . ?
N1 C3 C4 N2 -1.0(2) . . . . ?
N1 C5 C6 C7 -179.22(15) . . . . ?
N1 C5 C6 C11 0.4(2) . . . . ?
N1 C5 C10 C9 179.19(15) . . . . ?
N1 C5 C10 C14 1.8(2) . . . . ?
N2 C17 C18 C19 179.38(16) . . . . ?
N2 C17 C18 C23 -2.4(2) . . . . ?
N2 C17 C22 C21 -178.80(16) . . . . ?
N2 C17 C22 C26 2.7(2) . . . . ?
N3 Si1 O1 Si1 -99.55(7) . . . 3_666 ?
N3 C29 C34 C35 -85.7(2) . . . . ?
N3 C29 C34 C39 93.2(2) . . . . ?
N4 Si1 O1 Si1 -164.99(5) . . . 3_666 ?
N4 Si1 N3 C29 1.13(8) . . . . ?
N4 Si1 N3 C30 170.95(15) . . . . ?
N4 C29 C34 C35 92.4(2) . . . . ?
N4 C29 C34 C39 -88.8(2) . . . . ?
C1 Si1 O1 Si1 98.64(7) . . . 3_666 ?
C1 Si1 N3 C29 87.24(10) . . . . ?
C1 Si1 N3 C30 -102.94(14) . . . . ?
C3 N1 C5 C6 -96.03(19) . . . . ?
C3 N1 C5 C10 85.4(2) . . . . ?
C3 N1 B1 N2 0.21(18) . . . . ?
C3 N1 B1 C2 176.52(16) . . . . ?
C4 N2 C17 C18 -78.2(2) . . . . ?
C4 N2 C17 C22 101.86(19) . . . . ?
C4 N2 B1 N1 -0.77(18) . . . . ?
C4 N2 B1 C2 -177.06(16) . . . . ?
C5 N1 C3 C4 179.12(16) . . . . ?
C5 N1 B1 N2 -178.35(15) . . . . ?
C5 N1 B1 C2 -2.0(3) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C5 C6 C11 C12 -128.83(19) . . . . ?
C5 C6 C11 C13 105.8(2) . . . . ?
C5 C10 C14 C15 100.3(2) . . . . ?
C5 C10 C14 C16 -135.4(2) . . . . ?
C6 C5 C10 C9 0.7(2) . . . . ?
C6 C5 C10 C14 -176.71(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C6 C11 C12 50.8(2) . . . . ?
C7 C6 C11 C13 -74.5(2) . . . . ?
C7 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C8 C9 C10 C14 176.98(19) . . . . ?
C9 C10 C14 C15 -77.0(2) . . . . ?
C9 C10 C14 C16 47.3(3) . . . . ?
C10 C5 C6 C7 -0.7(2) . . . . ?
C10 C5 C6 C11 178.94(16) . . . . ?
C11 C6 C7 C8 -179.16(18) . . . . ?
C17 N2 C4 C3 167.89(16) . . . . ?
C17 N2 B1 N1 -166.28(16) . . . . ?
C17 N2 B1 C2 17.4(3) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C23 C24 -103.9(2) . . . . ?
C17 C18 C23 C25 131.3(2) . . . . ?
C17 C22 C26 C27 90.0(2) . . . . ?
C17 C22 C26 C28 -147.61(18) . . . . ?
C18 C17 C22 C21 1.2(3) . . . . ?
C18 C17 C22 C26 -177.27(16) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C18 C23 C24 74.3(2) . . . . ?
C19 C18 C23 C25 -50.5(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C20 C21 C22 C26 177.66(19) . . . . ?
C21 C22 C26 C27 -88.4(2) . . . . ?
C21 C22 C26 C28 34.0(3) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C22 C17 C18 C23 177.57(16) . . . . ?
C23 C18 C19 C20 -178.57(19) . . . . ?
C29 N3 C30 C31 -147.08(15) . . . . ?
C29 N3 C30 C32 92.99(18) . . . . ?
C29 N3 C30 C33 -29.1(2) . . . . ?
C29 N4 C40 C41 -58.4(2) . . . . ?
C29 N4 C40 C42 64.7(2) . . . . ?
C29 N4 C40 C43 -177.20(15) . . . . ?
C29 C34 C35 C36 178.59(17) . . . . ?
C29 C34 C39 C38 -178.63(16) . . . . ?
C30 N3 C29 Si1 -170.42(17) . . . . ?
C30 N3 C29 N4 -172.07(13) . . . . ?
C30 N3 C29 C34 6.3(2) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C39 C34 C35 C36 -0.3(3) . . . . ?
C40 N4 C29 Si1 -173.08(17) . . . . ?
C40 N4 C29 N3 -171.55(14) . . . . ?
C40 N4 C29 C34 10.1(2) . . . . ?
B1 N1 C3 C4 0.5(2) . . . . ?
B1 N1 C5 C6 82.3(2) . . . . ?
B1 N1 C5 C10 -96.2(2) . . . . ?
B1 N2 C4 C3 1.1(2) . . . . ?
B1 N2 C17 C18 85.6(2) . . . . ?
B1 N2 C17 C22 -94.4(2) . . . . ?
