# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yzp048
_database_code_depnum_ccdc_archive 'CCDC 2283653'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 N2 O3 S Si'
_chemical_formula_sum            'C28 H32 N2 O3 S Si'
_chemical_formula_weight         504.70

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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.7024(2)
_cell_length_b                   12.0009(3)
_cell_length_c                   12.1350(3)
_cell_angle_alpha                105.3210(10)
_cell_angle_beta                 100.9390(10)
_cell_angle_gamma                92.9310(10)
_cell_volume                     1330.32(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      68.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    1.764
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35559
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.864
_diffrn_reflns_theta_max         68.376
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4870
_reflns_number_gt                4537
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.0412P)²+0.6765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4870
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
S S 0.59168(4) 0.93648(3) 0.87847(3) 0.02928(11) Uani 1 1 d . . . . .
Si Si 0.15895(4) 0.26371(3) 0.54471(3) 0.02067(10) Uani 1 1 d . . . . .
O1 O 0.12415(12) 0.72844(10) 0.77942(12) 0.0396(3) Uani 1 1 d . . . . .
N1 N 0.27550(12) 0.59098(10) 0.78076(10) 0.0214(2) Uani 1 1 d . . . . .
C1 C 0.40939(13) 0.46009(11) 0.84204(11) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.410694 0.490242 0.927378 0.020 Uiso 1 1 calc R U . . .
O2 O 0.05039(10) 0.49290(9) 0.74055(9) 0.0263(2) Uani 1 1 d . . . . .
N2 N 0.41816(11) 0.56224(9) 0.79604(10) 0.0191(2) Uani 1 1 d . . . . .
C2 C 0.53521(13) 0.39238(11) 0.83122(11) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.26804(9) 0.31514(8) 0.67465(8) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.55979(14) 0.31028(12) 0.89347(12) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.494562 0.295211 0.938435 0.026 Uiso 1 1 calc R U . . .
C4 C 0.67818(16) 0.25040(12) 0.89056(14) 0.0281(3) Uani 1 1 d . . . . .
H4 H 0.694015 0.194829 0.933428 0.034 Uiso 1 1 calc R U . . .
C5 C 0.77355(16) 0.27213(14) 0.82456(15) 0.0327(3) Uani 1 1 d . . . . .
H5 H 0.854526 0.231061 0.821646 0.039 Uiso 1 1 calc R U . . .
C6 C 0.75008(16) 0.35350(14) 0.76342(15) 0.0304(3) Uani 1 1 d . . . . .
H6 H 0.815785 0.368206 0.718694 0.036 Uiso 1 1 calc R U . . .
C7 C 0.63179(14) 0.41474(12) 0.76584(12) 0.0229(3) Uani 1 1 d . . . . .
C8 C 0.61255(15) 0.50693(13) 0.70219(14) 0.0274(3) Uani 1 1 d . . . . .
H8A H 0.640103 0.479408 0.625851 0.033 Uiso 1 1 calc R U . . .
H8B H 0.675567 0.578065 0.748315 0.033 Uiso 1 1 calc R U . . .
C9 C 0.46179(15) 0.53601(12) 0.68228(12) 0.0228(3) Uani 1 1 d . . . . .
H9A H 0.454949 0.604087 0.650690 0.027 Uiso 1 1 calc R U . . .
H9B H 0.399582 0.469432 0.625415 0.027 Uiso 1 1 calc R U . . .
C11 C 0.24536(15) 0.70621(12) 0.79058(13) 0.0249(3) Uani 1 1 d . . . . .
C12 C 0.36331(15) 0.79910(12) 0.81258(12) 0.0234(3) Uani 1 1 d . . . . .
C13 C 0.33015(18) 0.90403(13) 0.78404(14) 0.0310(3) Uani 1 1 d . . . . .
H13 H 0.238191 0.916019 0.748517 0.037 Uiso 1 1 calc R U . . .
C14 C 0.44486(18) 0.98567(12) 0.81327(14) 0.0305(3) Uani 1 1 d . . . . .
H14 H 0.442845 1.059782 0.799082 0.037 Uiso 1 1 calc R U . . .
C15 C 0.50382(15) 0.80549(12) 0.86413(12) 0.0235(3) Uani 1 1 d . . . . .
H15 H 0.546478 0.744145 0.888710 0.028 Uiso 1 1 calc R U . . .
C21 C 0.17662(14) 0.49538(11) 0.76416(11) 0.0189(3) Uani 1 1 d . . . . .
C22 C 0.26161(13) 0.39311(11) 0.78283(11) 0.0168(3) Uani 1 1 d . . . . .
C23 C 0.20072(13) 0.33361(12) 0.86210(11) 0.0188(3) Uani 1 1 d . . . . .
C24 C 0.16027(14) 0.40020(13) 0.96158(12) 0.0239(3) Uani 1 1 d . . . . .
H24 H 0.167847 0.482436 0.977858 0.029 Uiso 1 1 calc R U . . .
C25 C 0.10914(15) 0.34751(14) 1.03689(13) 0.0290(3) Uani 1 1 d . . . . .
H25 H 0.081179 0.393567 1.103930 0.035 Uiso 1 1 calc R U . . .
C26 C 0.09891(16) 0.22743(15) 1.01414(14) 0.0314(3) Uani 1 1 d . . . . .
H26 H 0.064390 0.191191 1.065768 0.038 Uiso 1 1 calc R U . . .
C27 C 0.13906(17) 0.16082(14) 0.91625(14) 0.0304(3) Uani 1 1 d . . . . .
H27 H 0.132260 0.078666 0.900813 0.037 Uiso 1 1 calc R U . . .
C28 C 0.18950(15) 0.21339(12) 0.83993(13) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.216309 0.166884 0.772526 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1257(2) 0.38088(16) 0.47234(15) 0.0418(4) Uani 1 1 d . . . . .
H31A H 0.078083 0.440096 0.519149 0.063 Uiso 1 1 calc R U . . .
H31B H 0.065645 0.348072 0.394343 0.063 Uiso 1 1 calc R U . . .
H31C H 0.215661 0.416349 0.465324 0.063 Uiso 1 1 calc R U . . .
C32 C -0.01127(18) 0.19652(18) 0.55801(16) 0.0438(4) Uani 1 1 d . . . . .
H32A H -0.049711 0.251027 0.617149 0.066 Uiso 1 1 calc R U . . .
H32B H 0.004043 0.125191 0.581363 0.066 Uiso 1 1 calc R U . . .
H32C H -0.078103 0.177842 0.482564 0.066 Uiso 1 1 calc R U . . .
C33 C 0.26083(17) 0.15282(13) 0.46295(13) 0.0279(3) Uani 1 1 d . . . . .
C34 C 0.3063(2) 0.06645(16) 0.53239(17) 0.0461(4) Uani 1 1 d . . . . .
H34A H 0.351338 0.005233 0.485525 0.069 Uiso 1 1 calc R U . . .
H34B H 0.223248 0.031669 0.551118 0.069 Uiso 1 1 calc R U . . .
H34C H 0.373395 0.107177 0.604938 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3934(2) 0.21326(17) 0.44297(17) 0.0449(4) Uani 1 1 d . . . . .
H35A H 0.446879 0.154749 0.401939 0.067 Uiso 1 1 calc R U . . .
H35B H 0.452412 0.257216 0.518502 0.067 Uiso 1 1 calc R U . . .
H35C H 0.365661 0.266405 0.395716 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1663(2) 0.08675(16) 0.34407(15) 0.0430(4) Uani 1 1 d . . . . .
H36A H 0.219093 0.029713 0.300305 0.065 Uiso 1 1 calc R U . . .
H36B H 0.136895 0.141860 0.299535 0.065 Uiso 1 1 calc R U . . .
H36C H 0.082611 0.046621 0.356700 0.065 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
S C15 1.7001(14) . ?
S C14 1.7055(17) . ?
Si O3 1.6652(9) . ?
Si C32 1.8540(17) . ?
Si C31 1.8558(17) . ?
Si C33 1.8819(15) . ?
O1 C11 1.2097(18) . ?
N1 C21 1.4033(17) . ?
N1 C11 1.4069(18) . ?
N1 N2 1.4333(15) . ?
C1 N2 1.4801(16) . ?
C1 C2 1.5079(17) . ?
C1 C22 1.5506(17) . ?
O2 C21 1.2006(17) . ?
N2 C9 1.4798(18) . ?
C2 C3 1.3953(19) . ?
C2 C7 1.3959(19) . ?
O3 C22 1.4110(15) . ?
C3 C4 1.387(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.377(2) . ?
C6 C7 1.395(2) . ?
C7 C8 1.508(2) . ?
C8 C9 1.511(2) . ?
C11 C12 1.490(2) . ?
C12 C15 1.377(2) . ?
C12 C13 1.428(2) . ?
C13 C14 1.371(2) . ?
C21 C22 1.5547(18) . ?
C22 C23 1.5231(17) . ?
C23 C28 1.3905(19) . ?
C23 C24 1.3972(19) . ?
C24 C25 1.388(2) . ?
C25 C26 1.388(2) . ?
C26 C27 1.381(2) . ?
C27 C28 1.394(2) . ?
C33 C34 1.532(2) . ?
C33 C35 1.535(2) . ?
C33 C36 1.540(2) . ?

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
C15 S C14 92.80(7) . . ?
O3 Si C32 111.35(7) . . ?
O3 Si C31 110.74(7) . . ?
C32 Si C31 109.51(10) . . ?
O3 Si C33 102.51(6) . . ?
C32 Si C33 111.65(8) . . ?
C31 Si C33 110.95(8) . . ?
C21 N1 C11 125.95(11) . . ?
C21 N1 N2 112.84(10) . . ?
C11 N1 N2 121.06(11) . . ?
N2 C1 C2 112.05(10) . . ?
N2 C1 C22 106.17(10) . . ?
C2 C1 C22 117.06(10) . . ?
N1 N2 C9 109.43(10) . . ?
N1 N2 C1 102.55(9) . . ?
C9 N2 C1 113.22(10) . . ?
C3 C2 C7 119.36(12) . . ?
C3 C2 C1 119.09(12) . . ?
C7 C2 C1 121.45(12) . . ?
C22 O3 Si 135.78(8) . . ?
C4 C3 C2 120.87(13) . . ?
C3 C4 C5 119.64(14) . . ?
C6 C5 C4 119.69(13) . . ?
C5 C6 C7 121.34(14) . . ?
C6 C7 C2 119.10(13) . . ?
C6 C7 C8 119.98(13) . . ?
C2 C7 C8 120.88(12) . . ?
C7 C8 C9 111.93(11) . . ?
N2 C9 C8 107.79(11) . . ?
O1 C11 N1 119.73(13) . . ?
O1 C11 C12 120.81(13) . . ?
N1 C11 C12 119.46(12) . . ?
C15 C12 C13 111.44(13) . . ?
C15 C12 C11 130.62(13) . . ?
C13 C12 C11 117.81(13) . . ?
C14 C13 C12 112.96(14) . . ?
C13 C14 S 110.99(11) . . ?
C12 C15 S 111.79(11) . . ?
O2 C21 N1 126.67(12) . . ?
O2 C21 C22 126.39(12) . . ?
N1 C21 C22 106.94(10) . . ?
O3 C22 C23 112.60(10) . . ?
O3 C22 C1 109.62(10) . . ?
C23 C22 C1 112.48(10) . . ?
O3 C22 C21 110.80(10) . . ?
C23 C22 C21 110.52(10) . . ?
C1 C22 C21 100.17(10) . . ?
C28 C23 C24 118.86(12) . . ?
C28 C23 C22 121.10(12) . . ?
C24 C23 C22 119.99(12) . . ?
C25 C24 C23 120.72(14) . . ?
C24 C25 C26 119.94(14) . . ?
C27 C26 C25 119.81(13) . . ?
C26 C27 C28 120.42(14) . . ?
C23 C28 C27 120.26(13) . . ?
C34 C33 C35 108.60(16) . . ?
C34 C33 C36 109.32(14) . . ?
C35 C33 C36 109.37(14) . . ?
C34 C33 Si 110.54(11) . . ?
C35 C33 Si 110.05(11) . . ?
C36 C33 Si 108.93(12) . . ?

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
C21 N1 N2 C9 95.07(12) . . . . ?
C11 N1 N2 C9 -89.06(14) . . . . ?
C21 N1 N2 C1 -25.38(13) . . . . ?
C11 N1 N2 C1 150.48(12) . . . . ?
C2 C1 N2 N1 162.78(10) . . . . ?
C22 C1 N2 N1 33.85(12) . . . . ?
C2 C1 N2 C9 44.98(14) . . . . ?
C22 C1 N2 C9 -83.96(12) . . . . ?
N2 C1 C2 C3 165.54(11) . . . . ?
C22 C1 C2 C3 -71.48(15) . . . . ?
N2 C1 C2 C7 -10.71(17) . . . . ?
C22 C1 C2 C7 112.26(14) . . . . ?
C32 Si O3 C22 -55.09(14) . . . . ?
C31 Si O3 C22 67.01(14) . . . . ?
C33 Si O3 C22 -174.59(12) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
C1 C2 C3 C4 -176.72(12) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C5 C6 C7 C2 -0.3(2) . . . . ?
C5 C6 C7 C8 177.33(14) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 176.87(13) . . . . ?
C3 C2 C7 C8 -177.01(13) . . . . ?
C1 C2 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 161.95(13) . . . . ?
C2 C7 C8 C9 -20.44(19) . . . . ?
N1 N2 C9 C8 179.67(10) . . . . ?
C1 N2 C9 C8 -66.62(14) . . . . ?
C7 C8 C9 N2 51.79(15) . . . . ?
C21 N1 C11 O1 -3.3(2) . . . . ?
N2 N1 C11 O1 -178.64(13) . . . . ?
C21 N1 C11 C12 177.70(12) . . . . ?
N2 N1 C11 C12 2.42(19) . . . . ?
O1 C11 C12 C15 156.10(16) . . . . ?
N1 C11 C12 C15 -25.0(2) . . . . ?
O1 C11 C12 C13 -19.4(2) . . . . ?
N1 C11 C12 C13 159.57(13) . . . . ?
C15 C12 C13 C14 0.55(19) . . . . ?
C11 C12 C13 C14 176.85(13) . . . . ?
C12 C13 C14 S -1.48(18) . . . . ?
C15 S C14 C13 1.57(13) . . . . ?
C13 C12 C15 S 0.64(16) . . . . ?
C11 C12 C15 S -175.05(13) . . . . ?
C14 S C15 C12 -1.27(12) . . . . ?
C11 N1 C21 O2 10.5(2) . . . . ?
N2 N1 C21 O2 -173.91(13) . . . . ?
C11 N1 C21 C22 -169.23(12) . . . . ?
N2 N1 C21 C22 6.40(14) . . . . ?
Si O3 C22 C23 87.68(14) . . . . ?
Si O3 C22 C1 -146.30(10) . . . . ?
Si O3 C22 C21 -36.67(16) . . . . ?
N2 C1 C22 O3 86.92(12) . . . . ?
C2 C1 C22 O3 -39.02(15) . . . . ?
N2 C1 C22 C23 -146.99(11) . . . . ?
C2 C1 C22 C23 87.07(14) . . . . ?
N2 C1 C22 C21 -29.62(12) . . . . ?
C2 C1 C22 C21 -155.57(11) . . . . ?
O2 C21 C22 O3 79.01(16) . . . . ?
N1 C21 C22 O3 -101.29(12) . . . . ?
O2 C21 C22 C23 -46.51(18) . . . . ?
N1 C21 C22 C23 133.18(11) . . . . ?
O2 C21 C22 C1 -165.33(13) . . . . ?
N1 C21 C22 C1 14.37(13) . . . . ?
O3 C22 C23 C28 15.52(17) . . . . ?
C1 C22 C23 C28 -108.94(14) . . . . ?
C21 C22 C23 C28 140.02(13) . . . . ?
O3 C22 C23 C24 -167.04(11) . . . . ?
C1 C22 C23 C24 68.49(15) . . . . ?
C21 C22 C23 C24 -42.54(16) . . . . ?
C28 C23 C24 C25 -0.3(2) . . . . ?
C22 C23 C24 C25 -177.77(12) . . . . ?
C23 C24 C25 C26 0.5(2) . . . . ?
C24 C25 C26 C27 -0.3(2) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C24 C23 C28 C27 -0.2(2) . . . . ?
C22 C23 C28 C27 177.27(13) . . . . ?
C26 C27 C28 C23 0.4(2) . . . . ?
O3 Si C33 C34 53.56(13) . . . . ?
C32 Si C33 C34 -65.73(14) . . . . ?
C31 Si C33 C34 171.81(13) . . . . ?
O3 Si C33 C35 -66.41(13) . . . . ?
C32 Si C33 C35 174.30(13) . . . . ?
C31 Si C33 C35 51.84(14) . . . . ?
O3 Si C33 C36 173.69(11) . . . . ?
C32 Si C33 C36 54.40(14) . . . . ?
C31 Si C33 C36 -68.06(13) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.047



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
####################################################################### 
# 
# 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_230331_s2_zz_auto
_database_code_depnum_ccdc_archive 'CCDC 2332807'
loop_
_audit_author_name
_audit_author_address
zz
;Sichuan university
China
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 N O3 Si'
_chemical_formula_sum            'C22 H29 N O3 Si'
_chemical_formula_weight         383.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9654(7)
_cell_length_b                   14.3064(9)
_cell_length_c                   10.3877(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.521(4)
_cell_angle_gamma                90
_cell_volume                     2223.92(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9720
_cell_measurement_theta_min      3.6520
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11000
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00   2.00   1.00   14.00    --  -15.48 -38.00-150.00   70
  2  ω    -38.00  16.00   1.00   14.00    --  -15.48  19.00-150.00   54
  3  ω     -8.00  34.00   1.00   14.00    --   17.74  77.00  30.00   42
  4  ω    -28.00   1.00   1.00   14.00    --  -15.32 -57.00 -60.00   29
  5  ω    -65.00 -39.00   1.00   14.00    --  -15.32-178.00   0.00   26
  6  ω     -6.00  19.00   1.00   14.00    --   17.51  77.00 150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0408888000
_diffrn_orient_matrix_UB_12      -0.0249967000
_diffrn_orient_matrix_UB_13      -0.0033094000
_diffrn_orient_matrix_UB_21      0.0239567000
_diffrn_orient_matrix_UB_22      -0.0427618000
_diffrn_orient_matrix_UB_23      -0.0008650000
_diffrn_orient_matrix_UB_31      -0.0012820000
_diffrn_orient_matrix_UB_32      -0.0017515000
_diffrn_orient_matrix_UB_33      0.0682084000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2657
_reflns_number_total             4508
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.022
_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)+(0.0816P)²+0.8939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C16 = O3-C16A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C16A)
4. Others
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.85505(6) 0.59239(7) 0.78383(8) 0.0700(3) Uani 1 1 d . . . . .
O1 O 0.63933(15) 0.50257(16) 0.7705(2) 0.0800(7) Uani 1 1 d . . . . .
N1 N 0.60031(16) 0.65901(17) 0.7466(2) 0.0589(6) Uani 1 1 d . . . . .
C1 C 0.64632(19) 0.5795(2) 0.7269(3) 0.0594(7) Uani 1 1 d . . . . .
O2 O 0.79694(13) 0.63737(16) 0.66372(18) 0.0681(6) Uani 1 1 d . . . . .
C2 C 0.70694(18) 0.6276(2) 0.6281(3) 0.0560(7) Uani 1 1 d . . . . .
O3 O 0.3020(2) 0.7313(2) 1.0383(3) 0.1289(11) Uani 1 1 d D . . . .
C3 C 0.6508(2) 0.7160(2) 0.6555(3) 0.0626(8) Uani 1 1 d . . . . .
H3A H 0.684209 0.766594 0.695163 0.075 Uiso 1 1 calc R . . . .
H3B H 0.615885 0.737845 0.582363 0.075 Uiso 1 1 calc R . . . .
C4 C 0.69885(19) 0.5883(2) 0.4940(3) 0.0586(7) Uani 1 1 d . . . . .
C5 C 0.7706(2) 0.5763(3) 0.4166(3) 0.0747(9) Uani 1 1 d . . . . .
H5 H 0.827277 0.592599 0.446549 0.090 Uiso 1 1 calc R . . . .
C6 C 0.7606(3) 0.5405(3) 0.2944(3) 0.0932(12) Uani 1 1 d . . . . .
H6 H 0.810561 0.532988 0.242828 0.112 Uiso 1 1 calc R . . . .
C7 C 0.6792(3) 0.5162(3) 0.2484(4) 0.1051(14) Uani 1 1 d . . . . .
H7 H 0.673267 0.490168 0.166699 0.126 Uiso 1 1 calc R . . . .
C8 C 0.6062(3) 0.5300(4) 0.3223(4) 0.1165(16) Uani 1 1 d . . . . .
H8 H 0.549709 0.514938 0.290656 0.140 Uiso 1 1 calc R . . . .
C9 C 0.6161(2) 0.5667(3) 0.4450(4) 0.0956(12) Uani 1 1 d . . . . .
H9 H 0.565693 0.576782 0.494937 0.115 Uiso 1 1 calc R . . . .
C10 C 0.52545(18) 0.6805(2) 0.8217(3) 0.0560(7) Uani 1 1 d . . . . .
C11 C 0.4774(2) 0.7592(3) 0.7984(4) 0.0869(11) Uani 1 1 d . . . . .
H11 H 0.495164 0.799912 0.733645 0.104 Uiso 1 1 calc R . . . .
C12 C 0.4022(3) 0.7798(3) 0.8701(4) 0.0998(13) Uani 1 1 d . . . . .
H12 H 0.370019 0.834325 0.854208 0.120 Uiso 1 1 calc R . . . .
C13 C 0.3759(2) 0.7198(3) 0.9634(4) 0.0812(10) Uani 1 1 d . . . . .
C14 C 0.4242(2) 0.6419(3) 0.9886(3) 0.0738(9) Uani 1 1 d . . . . .
H14 H 0.406570 0.601759 1.054056 0.089 Uiso 1 1 calc R . . . .
C15 C 0.4986(2) 0.6217(2) 0.9191(3) 0.0637(8) Uani 1 1 d . . . . .
H15 H 0.531288 0.567986 0.937397 0.076 Uiso 1 1 calc R . . . .
C16 C 0.243(2) 0.798(2) 1.004(4) 0.159(8) Uani 0.53(4) 1 d D . P A 1
H16A H 0.270280 0.858645 1.015572 0.239 Uiso 0.53(4) 1 calc GR . P A 1
H16B H 0.191237 0.793948 1.057775 0.239 Uiso 0.53(4) 1 calc GR . P A 1
H16C H 0.225923 0.790236 0.915918 0.239 Uiso 0.53(4) 1 calc GR . P A 1
C16A C 0.271(3) 0.8197(16) 1.055(5) 0.159(8) Uani 0.47(4) 1 d D . P A 2
H16D H 0.319570 0.860174 1.078510 0.239 Uiso 0.47(4) 1 calc GR . P A 2
H16E H 0.227460 0.819861 1.122966 0.239 Uiso 0.47(4) 1 calc GR . P A 2
H16F H 0.243520 0.841354 0.977011 0.239 Uiso 0.47(4) 1 calc GR . P A 2
C17 C 0.8064(3) 0.6281(4) 0.9388(3) 0.1171(16) Uani 1 1 d . . . . .
H17A H 0.793623 0.693876 0.936909 0.176 Uiso 1 1 calc GR . . . .
H17B H 0.848064 0.615093 1.007276 0.176 Uiso 1 1 calc GR . . . .
H17C H 0.752104 0.593992 0.952914 0.176 Uiso 1 1 calc GR . . . .
C18 C 0.8590(3) 0.4647(3) 0.7702(5) 0.1344(19) Uani 1 1 d . . . . .
H18A H 0.801125 0.439254 0.788259 0.202 Uiso 1 1 calc GR . . . .
H18B H 0.901917 0.440349 0.830681 0.202 Uiso 1 1 calc GR . . . .
H18C H 0.876071 0.447730 0.684445 0.202 Uiso 1 1 calc GR . . . .
C19 C 0.9674(2) 0.6440(3) 0.7617(3) 0.0861(11) Uani 1 1 d . . . . .
C20 C 1.0307(3) 0.6122(4) 0.8710(4) 0.1299(18) Uani 1 1 d . . . . .
H20A H 1.007004 0.631548 0.952287 0.195 Uiso 1 1 calc GR . . . .
H20B H 1.088507 0.639881 0.859238 0.195 Uiso 1 1 calc GR . . . .
H20C H 1.036090 0.545338 0.869466 0.195 Uiso 1 1 calc GR . . . .
C21 C 1.0070(3) 0.6109(5) 0.6344(4) 0.146(2) Uani 1 1 d . . . . .
H21A H 1.007860 0.543839 0.632381 0.218 Uiso 1 1 calc GR . . . .
H21B H 1.066861 0.634265 0.626703 0.218 Uiso 1 1 calc GR . . . .
H21C H 0.971155 0.633887 0.564083 0.218 Uiso 1 1 calc GR . . . .
C22 C 0.9605(3) 0.7510(4) 0.7634(5) 0.1392(19) Uani 1 1 d . . . . .
H22A H 0.918069 0.770987 0.699206 0.209 Uiso 1 1 calc GR . . . .
H22B H 1.017867 0.777658 0.745469 0.209 Uiso 1 1 calc GR . . . .
H22C H 0.941077 0.771272 0.846738 0.209 Uiso 1 1 calc GR . . . .


_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 O2 1.645(2) . ?
Si1 C17 1.845(4) . ?
Si1 C18 1.833(5) . ?
Si1 C19 1.853(4) . ?
O1 C1 1.196(3) . ?
N1 C1 1.346(4) . ?
N1 C3 1.463(3) . ?
N1 C10 1.405(3) . ?
C1 C2 1.538(4) . ?
O2 C2 1.400(3) . ?
C2 C3 1.546(4) . ?
C2 C4 1.506(4) . ?
O3 C13 1.368(4) . ?
O3 C16 1.347(15) . ?
O3 C16A 1.359(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.359(4) . ?
C4 C9 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.351(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.355(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(4) . ?
C10 C15 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.356(5) . ?
C13 C14 1.353(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
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 1.541(5) . ?
C19 C21 1.529(5) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O2 Si1 C17 110.06(17) . . ?
O2 Si1 C18 110.38(19) . . ?
O2 Si1 C19 102.94(14) . . ?
C17 Si1 C19 111.34(19) . . ?
C18 Si1 C17 110.9(3) . . ?
C18 Si1 C19 111.0(2) . . ?
C1 N1 C3 96.0(2) . . ?
C1 N1 C10 132.9(2) . . ?
C10 N1 C3 131.0(2) . . ?
O1 C1 N1 132.4(3) . . ?
O1 C1 C2 136.0(3) . . ?
N1 C1 C2 91.7(2) . . ?
C2 O2 Si1 131.43(18) . . ?
C1 C2 C3 85.3(2) . . ?
O2 C2 C1 116.1(2) . . ?
O2 C2 C3 113.2(2) . . ?
O2 C2 C4 110.5(2) . . ?
C4 C2 C1 114.0(2) . . ?
C4 C2 C3 115.9(2) . . ?
C16 O3 C13 117.9(18) . . ?
C16A O3 C13 118(2) . . ?
N1 C3 C2 87.0(2) . . ?
N1 C3 H3A 114.1 . . ?
N1 C3 H3B 114.1 . . ?
C2 C3 H3A 114.1 . . ?
C2 C3 H3B 114.1 . . ?
H3A C3 H3B 111.3 . . ?
C5 C4 C2 122.5(3) . . ?
C5 C4 C9 117.9(3) . . ?
C9 C4 C2 119.5(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 121.0(4) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 N1 120.4(3) . . ?
C11 C10 C15 118.7(3) . . ?
C15 C10 N1 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 O3 124.9(4) . . ?
C14 C13 O3 115.0(4) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C16A H16D 109.5 . . ?
O3 C16A H16E 109.5 . . ?
O3 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si1 110.1(3) . . ?
C21 C19 Si1 110.1(3) . . ?
C21 C19 C20 107.8(4) . . ?
C21 C19 C22 110.2(4) . . ?
C22 C19 Si1 109.5(3) . . ?
C22 C19 C20 109.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 O2 C2 C1 10.9(4) . . . . ?
Si1 O2 C2 C3 107.2(3) . . . . ?
Si1 O2 C2 C4 -120.9(2) . . . . ?
O1 C1 C2 O2 -67.6(5) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
O1 C1 C2 C4 62.6(4) . . . . ?
N1 C1 C2 O2 113.3(3) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C2 C4 -116.5(3) . . . . ?
N1 C10 C11 C12 178.4(3) . . . . ?
N1 C10 C15 C14 -178.0(3) . . . . ?
C1 N1 C3 C2 -0.2(2) . . . . ?
C1 N1 C10 C11 -162.0(3) . . . . ?
C1 N1 C10 C15 17.2(5) . . . . ?
C1 C2 C3 N1 0.2(2) . . . . ?
C1 C2 C4 C5 -140.5(3) . . . . ?
C1 C2 C4 C9 42.1(4) . . . . ?
O2 Si1 C19 C20 177.6(3) . . . . ?
O2 Si1 C19 C21 -63.7(4) . . . . ?
O2 Si1 C19 C22 57.7(3) . . . . ?
O2 C2 C3 N1 -116.2(2) . . . . ?
O2 C2 C4 C5 -7.6(4) . . . . ?
O2 C2 C4 C9 175.0(3) . . . . ?
C2 C4 C5 C6 -179.7(3) . . . . ?
C2 C4 C9 C8 -179.7(4) . . . . ?
O3 C13 C14 C15 178.9(3) . . . . ?
C3 N1 C1 O1 -178.9(3) . . . . ?
C3 N1 C1 C2 0.2(2) . . . . ?
C3 N1 C10 C11 13.1(5) . . . . ?
C3 N1 C10 C15 -167.7(3) . . . . ?
C3 C2 C4 C5 122.8(3) . . . . ?
C3 C2 C4 C9 -54.6(4) . . . . ?
C4 C2 C3 N1 114.6(3) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C5 C4 C9 C8 2.7(6) . . . . ?
C5 C6 C7 C8 2.1(7) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C9 C4 C5 C6 -2.3(5) . . . . ?
C10 N1 C1 O1 -2.6(6) . . . . ?
C10 N1 C1 C2 176.5(3) . . . . ?
C10 N1 C3 C2 -176.6(3) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C10 C15 C14 1.2(5) . . . . ?
C11 C12 C13 O3 -178.5(4) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C15 C10 C11 C12 -0.7(5) . . . . ?
C16 O3 C13 C12 11(2) . . . . ?
C16 O3 C13 C14 -169(2) . . . . ?
C16A O3 C13 C12 -25(2) . . . . ?
C16A O3 C13 C14 155(2) . . . . ?
C17 Si1 O2 C2 -59.7(3) . . . . ?
C17 Si1 C19 C20 59.7(4) . . . . ?
C17 Si1 C19 C21 178.4(3) . . . . ?
C17 Si1 C19 C22 -60.2(3) . . . . ?
C18 Si1 O2 C2 63.1(3) . . . . ?
C18 Si1 C19 C20 -64.3(4) . . . . ?
C18 Si1 C19 C21 54.3(4) . . . . ?
C18 Si1 C19 C22 175.7(3) . . . . ?
C19 Si1 O2 C2 -178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.326
_oxdiff_exptl_absorpt_empirical_full_min 0.754
