#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:36:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133025.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_7133025
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         'C43 H59 B N4 Si'
_chemical_formula_sum            'C43 H59 B N4 Si'
_chemical_formula_weight         670.84
_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     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                90.635(2)
_cell_angle_beta                 90.829(2)
_cell_angle_gamma                106.097(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4740(4)
_cell_length_b                   13.9943(5)
_cell_length_c                   16.2737(6)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.54
_cell_volume                     2072.54(14)
_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      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.128
_diffrn_reflns_theta_min         1.980
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.9675.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0099(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9132
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0447
_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)+(0.0586P)²+0.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7782
_reflns_number_total             9132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00922c2.cif
_cod_data_source_block           220614_wd_fj0613_si
_cod_depositor_comments
'Adding full bibliography for 7133025--7133030.cif.'
_cod_original_cell_volume        2072.53(14)
_cod_database_code               7133025
_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   0.977
_shelx_estimated_absorpt_t_min   0.965
_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. Restrained distances
 N4-C40 \\sim N4-C40A
 with sigma of 0.02
 C40-C43 \\sim C40A-C43A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 N4-C43 \\sim N4-C43A
 with sigma of 0.04
 N4-C42 \\sim N4-C42A
 with sigma of 0.04
 N4-C41 \\sim N4-C41A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.04
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N4 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C40A \\sim C41A \\sim C42A
\\sim C43A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Others
 Sof(C40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
5.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)
5.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), C41A(H41D,H41E,
 H41F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F)
;
_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 0.08537(4) 0.65510(3) 0.13247(2) 0.03557(11) Uani 1 1 d . . . . .
N1 N 0.44808(11) 0.89573(7) 0.35962(6) 0.0270(2) Uani 1 1 d . . . . .
N2 N 0.57069(11) 0.96931(7) 0.24807(6) 0.0266(2) Uani 1 1 d . . . . .
N3 N 0.16363(13) 0.54677(8) 0.12906(7) 0.0335(2) Uani 1 1 d . . . . .
N4 N 0.02292(12) 0.57179(8) 0.22238(8) 0.0361(3) Uani 1 1 d D U . . .
C1 C 0.24075(14) 0.74887(9) 0.18546(7) 0.0298(3) Uani 1 1 d . . . . .
C2 C 0.33254(13) 0.81663(9) 0.21879(7) 0.0270(2) Uani 1 1 d . . . . .
C3 C 0.57032(14) 0.97244(10) 0.38546(7) 0.0312(3) Uani 1 1 d . . . . .
H3 H 0.597843 0.990652 0.441046 0.037 Uiso 1 1 calc R U . . .
C4 C 0.64248(14) 1.01619(10) 0.31965(7) 0.0311(3) Uani 1 1 d . . . . .
H4 H 0.728863 1.070528 0.321243 0.037 Uiso 1 1 calc R U . . .
C5 C 0.34719(14) 0.84023(9) 0.41832(7) 0.0281(3) Uani 1 1 d . . . . .
C6 C 0.21659(15) 0.86620(10) 0.43299(8) 0.0325(3) Uani 1 1 d . . . . .
C7 C 0.12887(18) 0.81777(11) 0.49640(9) 0.0440(3) Uani 1 1 d . . . . .
H7 H 0.040915 0.834639 0.508628 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1674(2) 0.74562(12) 0.54184(10) 0.0508(4) Uani 1 1 d . . . . .
H8 H 0.107722 0.715221 0.586009 0.061 Uiso 1 1 calc R U . . .
C9 C 0.29141(19) 0.71771(11) 0.52347(9) 0.0451(4) Uani 1 1 d . . . . .
H9 H 0.314572 0.666254 0.553795 0.054 Uiso 1 1 calc R U . . .
C10 C 0.38381(15) 0.76370(10) 0.46102(8) 0.0333(3) Uani 1 1 d . . . . .
C11 C 0.17134(16) 0.94303(10) 0.38062(8) 0.0368(3) Uani 1 1 d . . . . .
H11 H 0.200280 0.933530 0.322897 0.044 Uiso 1 1 calc R U . . .
C12 C 0.00548(18) 0.93063(12) 0.37906(11) 0.0513(4) Uani 1 1 d . . . . .
H12A H -0.046886 0.861156 0.366156 0.077 Uiso 1 1 calc R U . . .
H12B H -0.018218 0.973685 0.337053 0.077 Uiso 1 1 calc R U . . .
H12C H -0.024551 0.949113 0.432961 0.077 Uiso 1 1 calc R U . . .
C13 C 0.25220(18) 1.04928(11) 0.40691(10) 0.0433(3) Uani 1 1 d . . . . .
H13A H 0.224528 1.061894 0.462948 0.065 Uiso 1 1 calc R U . . .
H13B H 0.225588 1.096014 0.369371 0.065 Uiso 1 1 calc R U . . .
H13C H 0.358436 1.058211 0.405325 0.065 Uiso 1 1 calc R U . . .
C14 C 0.51300(16) 0.72644(11) 0.43590(9) 0.0408(3) Uani 1 1 d . . . . .
H14 H 0.586552 0.782724 0.409667 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4609(2) 0.64404(17) 0.37164(11) 0.0652(5) Uani 1 1 d . . . . .
H15A H 0.389549 0.587407 0.396012 0.098 Uiso 1 1 calc R U . . .
H15B H 0.545121 0.622894 0.352143 0.098 Uiso 1 1 calc R U . . .
H15C H 0.414574 0.668684 0.325312 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5897(2) 0.69076(14) 0.50725(11) 0.0592(5) Uani 1 1 d . . . . .
H16A H 0.613590 0.742043 0.550707 0.089 Uiso 1 1 calc R U . . .
H16B H 0.680379 0.677816 0.488069 0.089 Uiso 1 1 calc R U . . .
H16C H 0.524674 0.629445 0.528929 0.089 Uiso 1 1 calc R U . . .
C17 C 0.61288(13) 1.01105(8) 0.16875(7) 0.0257(2) Uani 1 1 d . . . . .
C18 C 0.55808(14) 1.08916(9) 0.14250(8) 0.0295(3) Uani 1 1 d . . . . .
C19 C 0.59994(16) 1.12947(10) 0.06554(8) 0.0373(3) Uani 1 1 d . . . . .
H19 H 0.562564 1.181538 0.045994 0.045 Uiso 1 1 calc R U . . .
C20 C 0.69453(17) 1.09504(11) 0.01747(8) 0.0406(3) Uani 1 1 d . . . . .
H20 H 0.721753 1.123160 -0.034807 0.049 Uiso 1 1 calc R U . . .
C21 C 0.74969(15) 1.01946(10) 0.04553(8) 0.0359(3) Uani 1 1 d . . . . .
H21 H 0.816137 0.996942 0.012390 0.043 Uiso 1 1 calc R U . . .
C22 C 0.71003(14) 0.97548(9) 0.12140(7) 0.0289(3) Uani 1 1 d . . . . .
C23 C 0.45582(15) 1.12955(10) 0.19512(9) 0.0364(3) Uani 1 1 d . . . . .
H23 H 0.447968 1.094227 0.248655 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3042(2) 1.1046(2) 0.15879(15) 0.0951(9) Uani 1 1 d . . . . .
H24A H 0.305170 1.141232 0.107720 0.143 Uiso 1 1 calc R U . . .
H24B H 0.238188 1.123236 0.197790 0.143 Uiso 1 1 calc R U . . .
H24C H 0.269753 1.032997 0.146990 0.143 Uiso 1 1 calc R U . . .
C25 C 0.5172(3) 1.23848(15) 0.21490(19) 0.0973(9) Uani 1 1 d . . . . .
H25A H 0.614628 1.250232 0.240819 0.146 Uiso 1 1 calc R U . . .
H25B H 0.451634 1.259726 0.252641 0.146 Uiso 1 1 calc R U . . .
H25C H 0.525269 1.276534 0.164157 0.146 Uiso 1 1 calc R U . . .
C26 C 0.77038(15) 0.89125(10) 0.14961(9) 0.0352(3) Uani 1 1 d . . . . .
H26 H 0.747792 0.880754 0.209216 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6932(2) 0.79556(12) 0.10397(15) 0.0722(6) Uani 1 1 d . . . . .
H27A H 0.586996 0.780623 0.111826 0.108 Uiso 1 1 calc R U . . .
H27B H 0.728545 0.740986 0.125338 0.108 Uiso 1 1 calc R U . . .
H27C H 0.714227 0.803207 0.045243 0.108 Uiso 1 1 calc R U . . .
C28 C 0.93572(18) 0.91527(14) 0.14147(13) 0.0592(5) Uani 1 1 d . . . . .
H28A H 0.960821 0.919822 0.083167 0.089 Uiso 1 1 calc R U . . .
H28B H 0.970733 0.862601 0.166721 0.089 Uiso 1 1 calc R U . . .
H28C H 0.982465 0.978902 0.169271 0.089 Uiso 1 1 calc R U . . .
C29 C 0.08615(14) 0.50456(9) 0.19301(8) 0.0306(3) Uani 1 1 d . . . . .
C30 C 0.28180(16) 0.52031(10) 0.08386(8) 0.0374(3) Uani 1 1 d . . . . .
C31 C 0.3144(3) 0.59061(15) 0.01143(11) 0.0665(5) Uani 1 1 d . . . . .
H31A H 0.229020 0.575859 -0.026080 0.100 Uiso 1 1 calc R U . . .
H31B H 0.399746 0.581711 -0.017787 0.100 Uiso 1 1 calc R U . . .
H31C H 0.335541 0.659476 0.031561 0.100 Uiso 1 1 calc R U . . .
C32 C 0.23892(19) 0.41246(12) 0.05270(11) 0.0506(4) Uani 1 1 d . . . . .
H32A H 0.226298 0.367695 0.099580 0.076 Uiso 1 1 calc R U . . .
H32B H 0.316444 0.401787 0.017531 0.076 Uiso 1 1 calc R U . . .
H32C H 0.146534 0.398755 0.021018 0.076 Uiso 1 1 calc R U . . .
C33 C 0.41686(17) 0.53937(13) 0.14053(10) 0.0501(4) Uani 1 1 d . . . . .
H33A H 0.441410 0.607802 0.162042 0.075 Uiso 1 1 calc R U . . .
H33B H 0.499932 0.529642 0.109612 0.075 Uiso 1 1 calc R U . . .
H33C H 0.395955 0.492920 0.186301 0.075 Uiso 1 1 calc R U . . .
C34 C 0.06500(14) 0.40063(9) 0.22094(8) 0.0303(3) Uani 1 1 d . . . . .
C35 C -0.03790(15) 0.32357(10) 0.18050(9) 0.0374(3) Uani 1 1 d . . . . .
H35 H -0.095474 0.337670 0.136425 0.045 Uiso 1 1 calc R U . . .
C36 C -0.05670(16) 0.22614(10) 0.20438(10) 0.0402(3) Uani 1 1 d . . . . .
H36 H -0.126946 0.173471 0.176592 0.048 Uiso 1 1 calc R U . . .
C37 C 0.02652(16) 0.20574(10) 0.26841(10) 0.0406(3) Uani 1 1 d . . . . .
H37 H 0.013102 0.138936 0.284871 0.049 Uiso 1 1 calc R U . . .
C38 C 0.12903(16) 0.28161(11) 0.30867(9) 0.0408(3) Uani 1 1 d . . . . .
H38 H 0.186183 0.266991 0.352728 0.049 Uiso 1 1 calc R U . . .
C39 C 0.14915(15) 0.37949(10) 0.28507(8) 0.0345(3) Uani 1 1 d . . . . .
H39 H 0.220262 0.431782 0.312735 0.041 Uiso 1 1 calc R U . . .
B1 B 0.44575(15) 0.89125(10) 0.27154(8) 0.0249(3) Uani 1 1 d . . . . .
C40 C -0.0820(7) 0.5635(4) 0.2888(4) 0.0424(14) Uani 0.641(14) 1 d D U P A 1
C41 C -0.2234(6) 0.4813(4) 0.2770(4) 0.0600(12) Uani 0.641(14) 1 d D U P A 1
H41A H -0.265911 0.486641 0.222578 0.090 Uiso 0.641(14) 1 calc R U P A 1
H41B H -0.292926 0.487290 0.319403 0.090 Uiso 0.641(14) 1 calc R U P A 1
H41C H -0.202789 0.416624 0.281332 0.090 Uiso 0.641(14) 1 calc R U P A 1
C42 C -0.0130(7) 0.5517(6) 0.3721(3) 0.0801(18) Uani 0.641(14) 1 d D U P A 1
H42A H 0.007354 0.486824 0.373903 0.120 Uiso 0.641(14) 1 calc R U P A 1
H42B H -0.081085 0.556117 0.415863 0.120 Uiso 0.641(14) 1 calc R U P A 1
H42C H 0.078892 0.604605 0.380059 0.120 Uiso 0.641(14) 1 calc R U P A 1
C43 C -0.1051(8) 0.6662(4) 0.3007(5) 0.0549(14) Uani 0.641(14) 1 d D U P A 1
H43A H -0.013034 0.713088 0.320102 0.082 Uiso 0.641(14) 1 calc R U P A 1
H43B H -0.181568 0.662889 0.341286 0.082 Uiso 0.641(14) 1 calc R U P A 1
H43C H -0.135365 0.688833 0.248208 0.082 Uiso 0.641(14) 1 calc R U P A 1
C40A C -0.0991(13) 0.5666(10) 0.2807(8) 0.044(3) Uani 0.359(14) 1 d D U P A 2
C41A C -0.2397(8) 0.5057(9) 0.2384(11) 0.077(3) Uani 0.359(14) 1 d D U P A 2
H41D H -0.255425 0.537863 0.187282 0.115 Uiso 0.359(14) 1 calc R U P A 2
H41E H -0.322783 0.501030 0.274790 0.115 Uiso 0.359(14) 1 calc R U P A 2
H41F H -0.231532 0.438739 0.225962 0.115 Uiso 0.359(14) 1 calc R U P A 2
C42A C -0.0653(15) 0.5180(10) 0.3590(8) 0.078(3) Uani 0.359(14) 1 d D U P A 2
H42D H -0.079922 0.446778 0.348694 0.117 Uiso 0.359(14) 1 calc R U P A 2
H42E H -0.131179 0.527174 0.402475 0.117 Uiso 0.359(14) 1 calc R U P A 2
H42F H 0.036844 0.548811 0.376385 0.117 Uiso 0.359(14) 1 calc R U P A 2
C43A C -0.126(2) 0.6668(10) 0.2776(12) 0.090(5) Uani 0.359(14) 1 d D U P A 2
H43D H -0.031346 0.718015 0.274570 0.136 Uiso 0.359(14) 1 calc R U P A 2
H43E H -0.176666 0.677881 0.327220 0.136 Uiso 0.359(14) 1 calc R U P A 2
H43F H -0.186137 0.670290 0.229000 0.136 Uiso 0.359(14) 1 calc R U 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 0.0033 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
N3 Si1 N4 69.15(5) . . ?
N3 Si1 C1 99.74(5) . . ?
C1 Si1 N4 97.88(5) . . ?
C3 N1 C5 120.63(10) . . ?
C3 N1 B1 108.23(10) . . ?
B1 N1 C5 131.07(10) . . ?
C4 N2 C17 120.52(10) . . ?
C4 N2 B1 108.27(10) . . ?
B1 N2 C17 130.42(10) . . ?
C29 N3 Si1 92.59(8) . . ?
C29 N3 C30 130.95(11) . . ?
C30 N3 Si1 135.88(9) . . ?
C29 N4 Si1 91.71(9) . . ?
C29 N4 C40 129.7(3) . . ?
C29 N4 C40A 133.6(5) . . ?
C40 N4 Si1 137.0(3) . . ?
C40A N4 Si1 130.4(5) . . ?
C2 C1 Si1 173.06(11) . . ?
C1 C2 B1 171.37(12) . . ?
N1 C3 H3 125.3 . . ?
C4 C3 N1 109.40(10) . . ?
C4 C3 H3 125.3 . . ?
N2 C4 H4 125.3 . . ?
C3 C4 N2 109.36(11) . . ?
C3 C4 H4 125.3 . . ?
C6 C5 N1 118.95(11) . . ?
C10 C5 N1 119.05(11) . . ?
C10 C5 C6 121.98(11) . . ?
C5 C6 C11 121.34(11) . . ?
C7 C6 C5 117.29(12) . . ?
C7 C6 C11 121.35(12) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.27(14) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.36(13) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.99(13) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 121.19(11) . . ?
C9 C10 C5 117.91(13) . . ?
C9 C10 C14 120.72(12) . . ?
C6 C11 H11 107.1 . . ?
C6 C11 C12 113.57(12) . . ?
C12 C11 H11 107.1 . . ?
C13 C11 C6 112.07(12) . . ?
C13 C11 H11 107.1 . . ?
C13 C11 C12 109.41(12) . . ?
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 107.8 . . ?
C10 C14 C15 108.97(13) . . ?
C10 C14 C16 113.98(13) . . ?
C15 C14 H14 107.8 . . ?
C15 C14 C16 110.36(14) . . ?
C16 C14 H14 107.8 . . ?
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 118.31(11) . . ?
C22 C17 N2 119.73(11) . . ?
C22 C17 C18 121.93(11) . . ?
C17 C18 C23 121.81(11) . . ?
C19 C18 C17 117.95(12) . . ?
C19 C18 C23 120.24(12) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.15(13) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.80(12) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.52(12) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C26 122.22(11) . . ?
C21 C22 C17 117.63(12) . . ?
C21 C22 C26 120.15(12) . . ?
C18 C23 H23 106.4 . . ?
C24 C23 C18 111.63(12) . . ?
C24 C23 H23 106.4 . . ?
C24 C23 C25 112.86(19) . . ?
C25 C23 C18 112.50(13) . . ?
C25 C23 H23 106.4 . . ?
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 107.5 . . ?
C27 C26 C22 110.36(12) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 111.19(15) . . ?
C28 C26 C22 112.59(12) . . ?
C28 C26 H26 107.5 . . ?
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 52.80(6) . . ?
N3 C29 N4 105.73(11) . . ?
N3 C29 C34 126.53(12) . . ?
N4 C29 Si1 53.47(7) . . ?
N4 C29 C34 127.55(12) . . ?
C34 C29 Si1 169.78(9) . . ?
N3 C30 C31 105.50(13) . . ?
N3 C30 C32 113.32(12) . . ?
N3 C30 C33 108.33(11) . . ?
C31 C30 C32 109.86(13) . . ?
C31 C30 C33 109.85(14) . . ?
C33 C30 C32 109.86(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 119.25(12) . . ?
C39 C34 C29 121.06(11) . . ?
C39 C34 C35 119.67(12) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.09(13) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.95(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.35(12) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.18(13) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.76(13) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N1 B1 C2 125.16(11) . . ?
N2 B1 N1 104.74(10) . . ?
N2 B1 C2 130.09(11) . . ?
N4 C40 C41 114.8(5) . . ?
N4 C40 C42 111.6(5) . . ?
N4 C40 C43 106.6(5) . . ?
C41 C40 C42 109.1(4) . . ?
C41 C40 C43 113.7(5) . . ?
C43 C40 C42 100.1(6) . . ?
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 . . ?
N4 C40A C41A 107.0(8) . . ?
N4 C40A C42A 108.0(9) . . ?
N4 C40A C43A 104.9(10) . . ?
C41A C40A C42A 111.9(9) . . ?
C43A C40A C41A 99.2(11) . . ?
C43A C40A C42A 124.4(12) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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 1.8638(12) . ?
Si1 N4 1.8790(12) . ?
Si1 C1 1.8707(13) . ?
N1 C3 1.3988(16) . ?
N1 C5 1.4355(15) . ?
N1 B1 1.4336(16) . ?
N2 C4 1.4009(15) . ?
N2 C17 1.4385(14) . ?
N2 B1 1.4302(16) . ?
N3 C29 1.3289(17) . ?
N3 C30 1.4762(18) . ?
N4 C29 1.3354(17) . ?
N4 C40 1.464(6) . ?
N4 C40A 1.493(11) . ?
C1 C2 1.2113(18) . ?
C2 B1 1.5200(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3391(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4058(18) . ?
C5 C10 1.4020(18) . ?
C6 C7 1.3938(18) . ?
C6 C11 1.5269(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3933(19) . ?
C10 C14 1.5168(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.532(2) . ?
C11 C13 1.525(2) . ?
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 1.520(2) . ?
C14 C16 1.522(2) . ?
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 1.4020(17) . ?
C17 C22 1.3981(17) . ?
C18 C19 1.3964(18) . ?
C18 C23 1.5194(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3952(17) . ?
C22 C26 1.5183(18) . ?
C23 H23 1.0000 . ?
C23 C24 1.492(2) . ?
C23 C25 1.503(2) . ?
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 1.516(2) . ?
C26 C28 1.516(2) . ?
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 1.4892(17) . ?
C30 C31 1.523(2) . ?
C30 C32 1.5288(19) . ?
C30 C33 1.526(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 1.3890(18) . ?
C34 C39 1.3877(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.3859(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.3889(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.512(6) . ?
C40 C42 1.527(7) . ?
C40 C43 1.523(6) . ?
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 . ?
C40A C41A 1.518(12) . ?
C40A C42A 1.523(12) . ?
C40A C43A 1.493(12) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 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 -8.06(10) . . . . ?
Si1 N3 C29 C34 167.25(11) . . . . ?
Si1 N3 C30 C31 -17.16(19) . . . . ?
Si1 N3 C30 C32 -137.39(12) . . . . ?
Si1 N3 C30 C33 100.43(14) . . . . ?
Si1 N4 C29 N3 7.99(10) . . . . ?
Si1 N4 C29 C34 -167.25(12) . . . . ?
Si1 N4 C40 C41 103.2(5) . . . . ?
Si1 N4 C40 C42 -132.0(4) . . . . ?
Si1 N4 C40 C43 -23.7(7) . . . . ?
Si1 N4 C40A C41A 81.5(11) . . . . ?
Si1 N4 C40A C42A -157.8(8) . . . . ?
Si1 N4 C40A C43A -23.3(12) . . . . ?
Si1 C29 C34 C35 2.8(6) . . . . ?
Si1 C29 C34 C39 -179.0(5) . . . . ?
N1 C3 C4 N2 -0.38(15) . . . . ?
N1 C5 C6 C7 -173.42(12) . . . . ?
N1 C5 C6 C11 7.63(18) . . . . ?
N1 C5 C10 C9 173.63(12) . . . . ?
N1 C5 C10 C14 -11.06(18) . . . . ?
N2 C17 C18 C19 179.80(11) . . . . ?
N2 C17 C18 C23 -0.38(17) . . . . ?
N2 C17 C22 C21 -178.91(11) . . . . ?
N2 C17 C22 C26 1.83(17) . . . . ?
N3 Si1 N4 C29 -5.86(7) . . . . ?
N3 Si1 N4 C40 -171.8(4) . . . . ?
N3 Si1 N4 C40A -164.4(7) . . . . ?
N3 C29 C34 C35 -79.65(17) . . . . ?
N3 C29 C34 C39 98.56(16) . . . . ?
N4 Si1 N3 C29 5.89(7) . . . . ?
N4 Si1 N3 C30 -165.60(14) . . . . ?
N4 C29 C34 C35 94.64(17) . . . . ?
N4 C29 C34 C39 -87.14(17) . . . . ?
C1 Si1 N3 C29 100.68(8) . . . . ?
C1 Si1 N3 C30 -70.80(13) . . . . ?
C1 Si1 N4 C29 -103.33(8) . . . . ?
C1 Si1 N4 C40 90.8(4) . . . . ?
C1 Si1 N4 C40A 98.2(7) . . . . ?
C3 N1 C5 C6 98.03(14) . . . . ?
C3 N1 C5 C10 -80.13(15) . . . . ?
C3 N1 B1 N2 -0.66(13) . . . . ?
C3 N1 B1 C2 178.61(12) . . . . ?
C4 N2 C17 C18 -81.13(15) . . . . ?
C4 N2 C17 C22 96.83(14) . . . . ?
C4 N2 B1 N1 0.44(13) . . . . ?
C4 N2 B1 C2 -178.79(13) . . . . ?
C5 N1 C3 C4 -176.60(11) . . . . ?
C5 N1 B1 N2 176.22(12) . . . . ?
C5 N1 B1 C2 -4.5(2) . . . . ?
C5 C6 C7 C8 -1.3(2) . . . . ?
C5 C6 C11 C12 155.28(13) . . . . ?
C5 C6 C11 C13 -80.10(15) . . . . ?
C5 C10 C14 C15 -88.32(17) . . . . ?
C5 C10 C14 C16 147.92(14) . . . . ?
C6 C5 C10 C9 -4.47(19) . . . . ?
C6 C5 C10 C14 170.84(12) . . . . ?
C6 C7 C8 C9 -2.2(3) . . . . ?
C7 C6 C11 C12 -23.63(19) . . . . ?
C7 C6 C11 C13 101.00(16) . . . . ?
C7 C8 C9 C10 2.4(3) . . . . ?
C8 C9 C10 C5 0.8(2) . . . . ?
C8 C9 C10 C14 -174.49(15) . . . . ?
C9 C10 C14 C15 86.86(18) . . . . ?
C9 C10 C14 C16 -36.9(2) . . . . ?
C10 C5 C6 C7 4.68(19) . . . . ?
C10 C5 C6 C11 -174.27(12) . . . . ?
C11 C6 C7 C8 177.64(14) . . . . ?
C17 N2 C4 C3 170.77(11) . . . . ?
C17 N2 B1 N1 -169.16(11) . . . . ?
C17 N2 B1 C2 11.6(2) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C17 C18 C23 C24 -110.82(19) . . . . ?
C17 C18 C23 C25 121.11(19) . . . . ?
C17 C22 C26 C27 103.76(16) . . . . ?
C17 C22 C26 C28 -131.35(14) . . . . ?
C18 C17 C22 C21 -1.03(18) . . . . ?
C18 C17 C22 C26 179.71(11) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C18 C23 C24 69.0(2) . . . . ?
C19 C18 C23 C25 -59.1(2) . . . . ?
C19 C20 C21 C22 1.1(2) . . . . ?
C20 C21 C22 C17 -0.47(19) . . . . ?
C20 C21 C22 C26 178.81(13) . . . . ?
C21 C22 C26 C27 -75.48(17) . . . . ?
C21 C22 C26 C28 49.41(18) . . . . ?
C22 C17 C18 C19 1.89(18) . . . . ?
C22 C17 C18 C23 -178.29(11) . . . . ?
C23 C18 C19 C20 178.90(13) . . . . ?
C29 N3 C30 C31 174.14(15) . . . . ?
C29 N3 C30 C32 53.91(19) . . . . ?
C29 N3 C30 C33 -68.27(17) . . . . ?
C29 N4 C40 C41 -58.3(7) . . . . ?
C29 N4 C40 C42 66.4(6) . . . . ?
C29 N4 C40 C43 174.8(3) . . . . ?
C29 N4 C40A C41A -68.2(10) . . . . ?
C29 N4 C40A C42A 52.5(11) . . . . ?
C29 N4 C40A C43A -172.9(8) . . . . ?
C29 C34 C35 C36 178.49(13) . . . . ?
C29 C34 C39 C38 -178.68(13) . . . . ?
C30 N3 C29 Si1 172.15(16) . . . . ?
C30 N3 C29 N4 164.10(12) . . . . ?
C30 N3 C29 C34 -20.6(2) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C34 C39 C38 -0.5(2) . . . . ?
C35 C36 C37 C38 -0.3(2) . . . . ?
C36 C37 C38 C39 0.1(2) . . . . ?
C37 C38 C39 C34 0.3(2) . . . . ?
C39 C34 C35 C36 0.3(2) . . . . ?
B1 N1 C3 C4 0.67(15) . . . . ?
B1 N1 C5 C6 -78.53(17) . . . . ?
B1 N1 C5 C10 103.31(16) . . . . ?
B1 N2 C4 C3 -0.05(15) . . . . ?
B1 N2 C17 C18 87.39(16) . . . . ?
B1 N2 C17 C22 -94.65(16) . . . . ?
C40 N4 C29 Si1 167.5(4) . . . . ?
C40 N4 C29 N3 175.5(4) . . . . ?
C40 N4 C29 C34 0.3(4) . . . . ?
C40A N4 C29 Si1 157.4(7) . . . . ?
C40A N4 C29 N3 165.3(7) . . . . ?
C40A N4 C29 C34 -9.9(8) . . . . ?
