# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_whq118
_database_code_depnum_ccdc_archive 'CCDC 2329996'
loop_
_audit_author_name
_audit_author_address
'Hanqiang wang'
;Great Bay University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 B N2 Si'
_chemical_formula_weight         423.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.212(3)
_cell_length_b                   11.708(5)
_cell_length_c                   12.522(4)
_cell_angle_alpha                106.885(10)
_cell_angle_beta                 100.518(14)
_cell_angle_gamma                90.377(11)
_cell_volume                     1405.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1011
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40800
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5080
_reflns_number_gt                3727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+0.8779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5080
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2334
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.82199(9) 0.39381(8) 0.18776(9) 0.0750(3) Uani 1 1 d . . . . .
B1 B 0.7294(3) 0.6308(3) 0.1952(3) 0.0547(7) Uani 1 1 d . . . . .
N1 N 0.6325(2) 0.81847(17) 0.29818(16) 0.0453(5) Uani 1 1 d . . . . .
N2 N 0.7652(3) 0.5260(2) 0.1812(2) 0.0745(8) Uani 1 1 d . . . . .
C1 C 0.6094(2) 0.7675(2) 0.3854(2) 0.0443(6) Uani 1 1 d . . . . .
C2 C 0.4888(3) 0.7019(2) 0.3716(2) 0.0528(6) Uani 1 1 d . . . . .
C3 C 0.4704(3) 0.6562(3) 0.4600(3) 0.0705(9) Uani 1 1 d . . . . .
H3A H 0.390693 0.613665 0.453515 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5667(4) 0.6725(3) 0.5553(3) 0.0747(9) Uani 1 1 d . . . . .
H4A H 0.550835 0.643780 0.613990 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6862(4) 0.7308(3) 0.5646(3) 0.0696(8) Uani 1 1 d . . . . .
H5A H 0.752140 0.738872 0.628690 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7117(3) 0.7785(2) 0.4803(2) 0.0539(7) Uani 1 1 d . . . . .
C7 C 0.3838(3) 0.6728(3) 0.2645(3) 0.0652(8) Uani 1 1 d . . . . .
H7A H 0.409133 0.717937 0.215872 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2456(3) 0.7090(4) 0.2883(4) 0.0946(12) Uani 1 1 d . . . . .
H8A H 0.182055 0.688835 0.217912 0.142 Uiso 1 1 calc R U . . .
H8B H 0.219253 0.667134 0.337284 0.142 Uiso 1 1 calc R U . . .
H8C H 0.248837 0.793595 0.324552 0.142 Uiso 1 1 calc R U . . .
C9 C 0.3778(4) 0.5388(3) 0.1992(4) 0.0922(11) Uani 1 1 d . . . . .
H9A H 0.310422 0.522024 0.131344 0.138 Uiso 1 1 calc R U . . .
H9B H 0.462804 0.518371 0.179159 0.138 Uiso 1 1 calc R U . . .
H9C H 0.356395 0.492517 0.246345 0.138 Uiso 1 1 calc R U . . .
C10 C 0.8491(3) 0.8343(3) 0.4913(3) 0.0672(8) Uani 1 1 d . . . . .
H10A H 0.845420 0.872165 0.430598 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8961(4) 0.9312(4) 0.6053(3) 0.0982(12) Uani 1 1 d . . . . .
H11A H 0.983637 0.963561 0.607693 0.147 Uiso 1 1 calc R U . . .
H11B H 0.835231 0.993931 0.612938 0.147 Uiso 1 1 calc R U . . .
H11C H 0.898930 0.896847 0.666472 0.147 Uiso 1 1 calc R U . . .
C12 C 0.9503(4) 0.7378(4) 0.4738(4) 0.0990(13) Uani 1 1 d . . . . .
H12A H 1.037117 0.774439 0.481016 0.149 Uiso 1 1 calc R U . . .
H12B H 0.952878 0.696601 0.530147 0.149 Uiso 1 1 calc R U . . .
H12C H 0.924330 0.681821 0.399350 0.149 Uiso 1 1 calc R U . . .
C13 C 0.6015(3) 0.9421(2) 0.2944(2) 0.0540(7) Uani 1 1 d . . . . .
C14 C 0.6592(5) 1.0357(3) 0.4063(4) 0.0960(12) Uani 1 1 d . . . . .
H14A H 0.637449 1.113703 0.400751 0.144 Uiso 1 1 calc R U . . .
H14B H 0.622310 1.020382 0.466344 0.144 Uiso 1 1 calc R U . . .
H14C H 0.754463 1.032240 0.422347 0.144 Uiso 1 1 calc R U . . .
C15 C 0.4543(4) 0.9561(3) 0.2690(4) 0.0865(11) Uani 1 1 d . . . . .
H15A H 0.438973 1.036442 0.267453 0.130 Uiso 1 1 calc R U . . .
H15B H 0.415863 0.901077 0.196464 0.130 Uiso 1 1 calc R U . . .
H15C H 0.413926 0.939762 0.326962 0.130 Uiso 1 1 calc R U . . .
C16 C 0.6774(5) 0.9558(3) 0.2042(4) 0.1088(16) Uani 1 1 d . . . . .
H16A H 0.759438 1.004862 0.240368 0.131 Uiso 1 1 calc R U . . .
H16B H 0.623679 0.994885 0.154573 0.131 Uiso 1 1 calc R U . . .
C17 C 0.7098(3) 0.8318(2) 0.1342(2) 0.0490(6) Uani 1 1 d . . . . .
C18 C 0.6896(3) 0.7551(2) 0.2095(2) 0.0479(6) Uani 1 1 d . . . . .
C19 C 0.6248(5) 0.7847(4) 0.0178(3) 0.0957(12) Uani 1 1 d . . . . .
H19A H 0.531667 0.786178 0.024665 0.115 Uiso 1 1 calc R U . . .
H19B H 0.643375 0.702042 -0.014792 0.115 Uiso 1 1 calc R U . . .
C20 C 0.6470(6) 0.8554(5) -0.0632(4) 0.1205(17) Uani 1 1 d . . . . .
H20A H 0.592045 0.818258 -0.137513 0.145 Uiso 1 1 calc R U . . .
H20B H 0.619629 0.936139 -0.035151 0.145 Uiso 1 1 calc R U . . .
C21 C 0.7871(7) 0.8602(5) -0.0740(5) 0.135(2) Uani 1 1 d . . . . .
H21A H 0.799058 0.911183 -0.120709 0.162 Uiso 1 1 calc R U . . .
H21B H 0.811083 0.780623 -0.111616 0.162 Uiso 1 1 calc R U . . .
C22 C 0.8770(5) 0.9075(5) 0.0396(6) 0.130(2) Uani 1 1 d . . . . .
H22A H 0.860828 0.990740 0.072706 0.156 Uiso 1 1 calc R U . . .
H22B H 0.969058 0.903775 0.029890 0.156 Uiso 1 1 calc R U . . .
C23 C 0.8552(4) 0.8364(4) 0.1217(4) 0.0914(12) Uani 1 1 d . . . . .
H23A H 0.882160 0.755627 0.093490 0.110 Uiso 1 1 calc R U . . .
H23B H 0.910811 0.873548 0.195724 0.110 Uiso 1 1 calc R U . . .
C24 C 0.7367(7) 0.3424(6) 0.2858(7) 0.179(3) Uani 1 1 d . . . . .
H24A H 0.767926 0.266595 0.290745 0.269 Uiso 1 1 calc R U . . .
H24B H 0.755848 0.399906 0.359912 0.269 Uiso 1 1 calc R U . . .
H24C H 0.642099 0.334078 0.257523 0.269 Uiso 1 1 calc R U . . .
C25 C 1.0032(4) 0.4065(5) 0.2434(5) 0.1175(15) Uani 1 1 d . . . . .
H25A H 1.032791 0.329579 0.246188 0.176 Uiso 1 1 calc R U . . .
H25B H 1.049012 0.434612 0.194486 0.176 Uiso 1 1 calc R U . . .
H25C H 1.022320 0.461994 0.318572 0.176 Uiso 1 1 calc R U . . .
C26 C 0.7857(6) 0.2826(5) 0.0444(5) 0.157(3) Uani 1 1 d . . . . .
H26A H 0.818672 0.207301 0.049165 0.236 Uiso 1 1 calc R U . . .
H26B H 0.691102 0.272950 0.016396 0.236 Uiso 1 1 calc R U . . .
H26C H 0.828698 0.310151 -0.006476 0.236 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.675(3) . ?
Si1 C25 1.844(5) . ?
Si1 C24 1.855(5) . ?
Si1 C26 1.857(5) . ?
B1 N2 1.256(4) . ?
B1 C18 1.482(4) . ?
N1 C18 1.374(3) . ?
N1 C1 1.440(3) . ?
N1 C13 1.495(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.506(4) . ?
C3 C4 1.366(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5A 0.9300 . ?
C6 C10 1.511(4) . ?
C7 C8 1.532(4) . ?
C7 C9 1.539(4) . ?
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 C12 1.532(5) . ?
C10 C11 1.535(5) . ?
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 C15 1.498(4) . ?
C13 C14 1.519(5) . ?
C13 C16 1.526(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.535(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.499(4) . ?
C17 C18 1.515(3) . ?
C17 C23 1.524(4) . ?
C19 C20 1.528(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.464(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.494(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.541(5) . ?
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 . ?

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
N2 Si1 C25 111.40(19) . . ?
N2 Si1 C24 108.2(2) . . ?
C25 Si1 C24 108.3(3) . . ?
N2 Si1 C26 110.2(2) . . ?
C25 Si1 C26 109.1(3) . . ?
C24 Si1 C26 109.7(4) . . ?
N2 B1 C18 178.3(3) . . ?
C18 N1 C1 121.26(19) . . ?
C18 N1 C13 113.40(19) . . ?
C1 N1 C13 125.32(18) . . ?
B1 N2 Si1 169.7(3) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 119.2(2) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 119.3(3) . . ?
C1 C2 C7 123.1(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C10 119.1(3) . . ?
C1 C6 C10 122.7(2) . . ?
C2 C7 C8 112.3(3) . . ?
C2 C7 C9 110.7(3) . . ?
C8 C7 C9 110.0(3) . . ?
C2 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
C9 C7 H7A 107.9 . . ?
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 C12 110.3(3) . . ?
C6 C10 C11 113.0(3) . . ?
C12 C10 C11 110.2(3) . . ?
C6 C10 H10A 107.7 . . ?
C12 C10 H10A 107.7 . . ?
C11 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 . . ?
N1 C13 C15 112.2(2) . . ?
N1 C13 C14 111.8(2) . . ?
C15 C13 C14 107.6(3) . . ?
N1 C13 C16 101.4(2) . . ?
C15 C13 C16 115.2(3) . . ?
C14 C13 C16 108.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 109.4(2) . . ?
C13 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C13 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C19 C17 C18 111.8(2) . . ?
C19 C17 C23 108.3(3) . . ?
C18 C17 C23 110.6(2) . . ?
C19 C17 C16 115.1(3) . . ?
C18 C17 C16 102.1(2) . . ?
C23 C17 C16 108.9(3) . . ?
N1 C18 B1 123.2(2) . . ?
N1 C18 C17 110.4(2) . . ?
B1 C18 C17 126.3(2) . . ?
C17 C19 C20 113.7(3) . . ?
C17 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C17 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 111.5(4) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.3(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 112.1(4) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C17 C23 C22 111.7(3) . . ?
C17 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C17 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
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 . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.045



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_whq123
_database_code_depnum_ccdc_archive 'CCDC 2329998'
loop_
_audit_author_name
_audit_author_address
'Hanqiang wang'
;Great Bay University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H62 B N3 O Si'
_chemical_formula_weight         579.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   10.2572(3)
_cell_length_b                   18.6630(5)
_cell_length_c                   19.5822(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.6420(10)
_cell_angle_gamma                90
_cell_volume                     3695.67(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1147
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50562
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.294
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6711
_reflns_number_gt                6214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+0.7507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1557
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.031



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_whq117
_database_code_depnum_ccdc_archive 'CCDC 2329997'
loop_
_audit_author_name
_audit_author_address
'Hanqiang wang'
;Great Bay University
China
;
_audit_update_record             
;
2024-01-31 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H96 B2 N4 O2 Si2'
_chemical_formula_weight         1055.26

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1834(14)
_cell_length_b                   30.376(3)
_cell_length_c                   17.5363(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.974(2)
_cell_angle_gamma                90
_cell_volume                     7876.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    811
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99939
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.682
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7130
_reflns_number_gt                3268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7130
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3500
_refine_ls_wR_factor_gt          0.2803
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.78145(11) 0.66642(6) 0.83571(9) 0.1029(6) Uani 1 1 d . . . . .
O1 O 0.82038(16) 0.65466(8) 0.63437(15) 0.0629(8) Uani 1 1 d . . . . .
B1 B 0.7485(3) 0.65396(14) 0.6601(3) 0.0546(11) Uani 1 1 d . . . . .
N1 N 0.6093(2) 0.61898(10) 0.54180(19) 0.0562(8) Uani 1 1 d . . . . .
N2 N 0.7478(2) 0.65586(13) 0.7350(2) 0.0812(12) Uani 1 1 d . . . . .
C1 C 0.6518(3) 0.57724(13) 0.5401(3) 0.0607(11) Uani 1 1 d . . . . .
C2 C 0.6558(3) 0.54396(16) 0.5973(3) 0.0779(13) Uani 1 1 d . . . . .
C3 C 0.6909(4) 0.50347(17) 0.5873(4) 0.1035(18) Uani 1 1 d . . . . .
H3A H 0.695056 0.480780 0.624240 0.124 Uiso 1 1 calc R U . . .
C4 C 0.7194(4) 0.49600(19) 0.5248(5) 0.1104(19) Uani 1 1 d . . . . .
H4A H 0.739768 0.468286 0.517757 0.133 Uiso 1 1 calc R U . . .
C5 C 0.7176(3) 0.52990(17) 0.4729(3) 0.0860(14) Uani 1 1 d . . . . .
H5A H 0.739438 0.525045 0.432083 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6849(3) 0.57069(14) 0.4787(3) 0.0668(12) Uani 1 1 d . . . . .
C7 C 0.6300(4) 0.55074(19) 0.6701(3) 0.1000(17) Uani 1 1 d . . . . .
H7A H 0.606657 0.580602 0.669132 0.120 Uiso 1 1 calc R U . . .
C8 C 0.7125(5) 0.5425(2) 0.7520(4) 0.137(3) Uani 1 1 d . . . . .
H8A H 0.695945 0.546815 0.798219 0.206 Uiso 1 1 calc R U . . .
H8B H 0.733293 0.512826 0.752780 0.206 Uiso 1 1 calc R U . . .
H8C H 0.759880 0.562649 0.756368 0.206 Uiso 1 1 calc R U . . .
C9 C 0.5574(6) 0.5158(2) 0.6662(5) 0.168(3) Uani 1 1 d . . . . .
H9A H 0.540912 0.520117 0.712437 0.252 Uiso 1 1 calc R U . . .
H9B H 0.504847 0.519144 0.614866 0.252 Uiso 1 1 calc R U . . .
H9C H 0.581885 0.486801 0.668914 0.252 Uiso 1 1 calc R U . . .
C10 C 0.6902(3) 0.60667(15) 0.4210(3) 0.0794(14) Uani 1 1 d . . . . .
H10A H 0.656385 0.632156 0.427274 0.095 Uiso 1 1 calc R U . . .
C11 C 0.6475(4) 0.59231(19) 0.3280(3) 0.116(2) Uani 1 1 d . . . . .
H11A H 0.652213 0.615953 0.293667 0.174 Uiso 1 1 calc R U . . .
H11B H 0.678819 0.566959 0.320553 0.174 Uiso 1 1 calc R U . . .
H11C H 0.584893 0.585152 0.312270 0.174 Uiso 1 1 calc R U . . .
C12 C 0.7882(4) 0.6209(2) 0.4456(4) 0.127(2) Uani 1 1 d . . . . .
H12A H 0.790443 0.643652 0.408524 0.191 Uiso 1 1 calc R U . . .
H12B H 0.812509 0.631814 0.501797 0.191 Uiso 1 1 calc R U . . .
H12C H 0.823220 0.596106 0.441905 0.191 Uiso 1 1 calc R U . . .
C13 C 0.5079(3) 0.62664(15) 0.4885(3) 0.0758(13) Uani 1 1 d . . . . .
C14 C 0.4792(4) 0.6097(2) 0.3991(4) 0.132(3) Uani 1 1 d . . . . .
H14A H 0.483666 0.578173 0.399701 0.198 Uiso 1 1 calc R U . . .
H14B H 0.417914 0.618328 0.366133 0.198 Uiso 1 1 calc R U . . .
H14C H 0.518182 0.621976 0.375394 0.198 Uiso 1 1 calc R U . . .
C15 C 0.4547(3) 0.6031(2) 0.5309(5) 0.128(2) Uani 1 1 d . . . . .
H15A H 0.461708 0.571871 0.527800 0.192 Uiso 1 1 calc R U . . .
H15B H 0.477131 0.611976 0.588323 0.192 Uiso 1 1 calc R U . . .
H15C H 0.391899 0.610700 0.503246 0.192 Uiso 1 1 calc R U . . .
C16 C 0.5018(3) 0.67538(15) 0.4896(3) 0.0902(16) Uani 1 1 d . . . . .
H16A H 0.448552 0.684127 0.498220 0.108 Uiso 1 1 calc R U . . .
H16B H 0.497212 0.687453 0.436861 0.108 Uiso 1 1 calc R U . . .
C17 C 0.5886(3) 0.69288(13) 0.5621(2) 0.0629(11) Uani 1 1 d . . . . .
C18 C 0.6511(2) 0.65311(12) 0.5852(2) 0.0526(10) Uani 1 1 d . . . . .
C19 C 0.6340(3) 0.72894(14) 0.5330(3) 0.0798(14) Uani 1 1 d . . . . .
H19A H 0.692571 0.735402 0.577193 0.096 Uiso 1 1 calc R U . . .
H19B H 0.643913 0.718454 0.485140 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5786(4) 0.77075(17) 0.5094(4) 0.1039(17) Uani 1 1 d . . . . .
H20A H 0.610437 0.792865 0.491773 0.125 Uiso 1 1 calc R U . . .
H20B H 0.521164 0.764955 0.463093 0.125 Uiso 1 1 calc R U . . .
C21 C 0.5625(5) 0.7875(2) 0.5821(4) 0.128(2) Uani 1 1 d . . . . .
H21A H 0.525111 0.813655 0.565593 0.153 Uiso 1 1 calc R U . . .
H21B H 0.619888 0.795620 0.626387 0.153 Uiso 1 1 calc R U . . .
C22 C 0.5159(5) 0.7530(2) 0.6151(4) 0.120(2) Uani 1 1 d . . . . .
H22A H 0.511490 0.764058 0.665244 0.144 Uiso 1 1 calc R U . . .
H22B H 0.455030 0.747778 0.573703 0.144 Uiso 1 1 calc R U . . .
C23 C 0.5682(3) 0.70992(17) 0.6348(3) 0.0923(15) Uani 1 1 d . . . . .
H23A H 0.533586 0.687867 0.649144 0.111 Uiso 1 1 calc R U . . .
H23B H 0.624784 0.714154 0.683041 0.111 Uiso 1 1 calc R U . . .
C24 C 0.8901(5) 0.6358(3) 0.9022(4) 0.154(3) Uani 1 1 d . . . . .
H24A H 0.907061 0.642807 0.959973 0.231 Uiso 1 1 calc R U . . .
H24B H 0.880159 0.604626 0.894181 0.231 Uiso 1 1 calc R U . . .
H24C H 0.937550 0.644446 0.885833 0.231 Uiso 1 1 calc R U . . .
C25 C 0.8045(5) 0.7263(2) 0.8574(4) 0.164(3) Uani 1 1 d . . . . .
H25A H 0.823856 0.731579 0.916054 0.246 Uiso 1 1 calc R U . . .
H25B H 0.851157 0.735322 0.840154 0.246 Uiso 1 1 calc R U . . .
H25C H 0.750396 0.742738 0.827018 0.246 Uiso 1 1 calc R U . . .
C26 C 0.6928(6) 0.6519(4) 0.8722(5) 0.217(5) Uani 1 1 d . . . . .
H26A H 0.713896 0.658298 0.930677 0.325 Uiso 1 1 calc R U . . .
H26B H 0.639295 0.668735 0.841814 0.325 Uiso 1 1 calc R U . . .
H26C H 0.679254 0.621071 0.863096 0.325 Uiso 1 1 calc R U . . .
C27 C 0.9544(3) 0.77379(15) 0.7221(3) 0.0792(13) Uani 1 1 d . . . . .
H27A H 0.924403 0.800389 0.703926 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9104(3) 0.73611(14) 0.6949(3) 0.0691(12) Uani 1 1 d . . . . .
H28A H 0.849736 0.736940 0.658076 0.083 Uiso 1 1 calc R U . . .
C29 C 0.9536(2) 0.69447(13) 0.7205(2) 0.0523(9) Uani 1 1 d . . . . .
C30 C 0.9099(2) 0.65423(13) 0.6935(2) 0.0555(10) Uani 1 1 d . . . . .
C31 C 0.9543(2) 0.61482(12) 0.7208(2) 0.0577(10) Uani 1 1 d . . . . .
C32 C 0.9114(3) 0.57345(15) 0.6928(3) 0.0815(14) Uani 1 1 d . . . . .
H32A H 0.851497 0.573047 0.654180 0.098 Uiso 1 1 calc R U . . .
C33 C 0.9532(4) 0.53582(18) 0.7193(4) 0.1100(19) Uani 1 1 d . . . . .
H33A H 0.923357 0.509374 0.699065 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.655(4) . ?
Si1 C26 1.846(7) . ?
Si1 C25 1.864(7) . ?
Si1 C24 1.911(7) . ?
O1 C30 1.398(4) . ?
O1 B1 1.409(5) . ?
B1 N2 1.319(5) . ?
B1 C18 1.590(6) . ?
N1 C18 1.301(4) . ?
N1 C1 1.449(5) . ?
N1 C13 1.541(5) . ?
C1 C6 1.398(6) . ?
C1 C2 1.408(6) . ?
C2 C3 1.396(7) . ?
C2 C7 1.509(7) . ?
C3 C4 1.370(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5A 0.9300 . ?
C6 C10 1.515(6) . ?
C7 C8 1.534(7) . ?
C7 C9 1.563(7) . ?
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 C12 1.526(7) . ?
C10 C11 1.553(6) . ?
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 C16 1.485(6) . ?
C13 C15 1.524(7) . ?
C13 C14 1.532(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.555(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.518(6) . ?
C17 C18 1.521(5) . ?
C17 C23 1.531(6) . ?
C19 C20 1.512(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.490(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.536(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.520(7) . ?
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 1.330(5) . ?
C27 C27 1.400(8) 2_756 ?
C27 H27A 0.9300 . ?
C28 C29 1.427(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.395(5) . ?
C29 C29 1.437(7) 2_756 ?
C30 C31 1.378(5) . ?
C31 C31 1.417(7) 2_756 ?
C31 C32 1.423(5) . ?
C32 C33 1.313(6) . ?
C32 H32A 0.9300 . ?
C33 C33 1.459(10) 2_756 ?
C33 H33A 0.9300 . ?

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
N2 Si1 C26 111.1(3) . . ?
N2 Si1 C25 111.0(3) . . ?
C26 Si1 C25 106.4(4) . . ?
N2 Si1 C24 112.3(3) . . ?
C26 Si1 C24 108.9(4) . . ?
C25 Si1 C24 107.0(3) . . ?
C30 O1 B1 120.3(3) . . ?
N2 B1 O1 131.3(4) . . ?
N2 B1 C18 114.6(4) . . ?
O1 B1 C18 114.0(3) . . ?
C18 N1 C1 124.8(3) . . ?
C18 N1 C13 114.0(3) . . ?
C1 N1 C13 121.1(3) . . ?
B1 N2 Si1 160.0(3) . . ?
C6 C1 C2 121.7(4) . . ?
C6 C1 N1 118.3(4) . . ?
C2 C1 N1 119.9(4) . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 C7 119.6(5) . . ?
C1 C2 C7 123.8(5) . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 122.6(5) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C10 118.4(5) . . ?
C1 C6 C10 123.7(4) . . ?
C2 C7 C8 109.6(5) . . ?
C2 C7 C9 109.4(5) . . ?
C8 C7 C9 106.4(5) . . ?
C2 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
C9 C7 H7A 110.5 . . ?
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 C12 110.5(4) . . ?
C6 C10 C11 112.1(4) . . ?
C12 C10 C11 110.2(4) . . ?
C6 C10 H10A 108.0 . . ?
C12 C10 H10A 108.0 . . ?
C11 C10 H10A 108.0 . . ?
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 . . ?
C16 C13 C15 114.0(4) . . ?
C16 C13 C14 110.8(4) . . ?
C15 C13 C14 110.2(5) . . ?
C16 C13 N1 101.7(3) . . ?
C15 C13 N1 107.8(4) . . ?
C14 C13 N1 112.0(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 108.0(3) . . ?
C13 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C13 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C19 C17 C18 107.6(3) . . ?
C19 C17 C23 109.5(4) . . ?
C18 C17 C23 113.1(3) . . ?
C19 C17 C16 111.8(4) . . ?
C18 C17 C16 103.2(3) . . ?
C23 C17 C16 111.6(4) . . ?
N1 C18 C17 110.2(3) . . ?
N1 C18 B1 127.0(3) . . ?
C17 C18 B1 122.4(3) . . ?
C20 C19 C17 112.6(4) . . ?
C20 C19 H19A 109.1 . . ?
C17 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C17 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 110.0(5) . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 112.0(5) . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 111.0(5) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C17 113.0(4) . . ?
C22 C23 H23A 109.0 . . ?
C17 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C17 C23 H23B 109.0 . . ?
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 . . ?
C28 C27 C27 120.7(3) . 2_756 ?
C28 C27 H27A 119.7 . . ?
C27 C27 H27A 119.7 2_756 . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28A 119.1 . . ?
C29 C28 H28A 119.1 . . ?
C30 C29 C28 123.6(3) . . ?
C30 C29 C29 118.8(2) . 2_756 ?
C28 C29 C29 117.5(2) . 2_756 ?
C31 C30 C29 121.5(3) . . ?
C31 C30 O1 120.2(3) . . ?
C29 C30 O1 118.2(3) . . ?
C30 C31 C31 119.7(2) . 2_756 ?
C30 C31 C32 122.4(4) . . ?
C31 C31 C32 118.0(2) 2_756 . ?
C33 C32 C31 122.5(4) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C33 119.5(3) . 2_756 ?
C32 C33 H33A 120.3 . . ?
C33 C33 H33A 120.3 2_756 . ?

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.062




