# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_yt-si
_database_code_depnum_ccdc_archive 'CCDC 2234919'
loop_
_audit_author_name
_audit_author_address
'Yi-Feng Wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H41 N O2 Si3'
_chemical_formula_sum            'C30 H41 N O2 Si3'
_chemical_formula_weight         531.91
_chemical_melting_point          ?
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4395(3)
_cell_length_b                   11.2727(3)
_cell_length_c                   14.3163(4)
_cell_angle_alpha                87.569(2)
_cell_angle_beta                 85.699(2)
_cell_angle_gamma                68.070(3)
_cell_volume                     1558.26(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6735
_cell_measurement_temperature    291(2)
_cell_measurement_theta_min      5.2010
_cell_measurement_theta_max      73.8530
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_min  0.69528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.926
_diffrn_reflns_theta_min         4.228
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5527
_reflns_number_total             6107
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.019
_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)+(0.0250P)²+0.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), C22(H22), C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C2(H2), C19(H19), C20(H20), C4(H4), C14(H14), C10(H10),
 C21(H21), C5(H5), C13(H13), C3(H3), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C)
;
_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 0.52685(5) 0.78358(5) 0.23022(3) 0.04380(13) Uani 1 1 d . . . . .
H1 H 0.5262 0.8528 0.1863 0.053 Uiso 1 1 calc R . . . .
Si3 Si 0.74473(6) 0.61753(5) 0.20699(4) 0.05308(15) Uani 1 1 d . . . . .
Si2 Si 0.34487(6) 0.72146(6) 0.19382(5) 0.05907(16) Uani 1 1 d . . . . .
C22 C 0.51219(19) 0.84919(18) 0.35534(12) 0.0454(4) Uani 1 1 d . . . . .
H22 H 0.6054 0.8135 0.3782 0.054 Uiso 1 1 calc R . . . .
C7 C 0.46397(18) 0.99596(18) 0.36229(12) 0.0443(4) Uani 1 1 d . . . . .
H7 H 0.4525 1.0171 0.4289 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2128(2) 1.1564(2) 0.38635(14) 0.0529(5) Uani 1 1 d . . . . .
C1 C 0.5680(2) 1.0475(2) 0.31602(15) 0.0516(5) Uani 1 1 d . . . . .
O2 O 0.49491(17) 0.70497(17) 0.47406(12) 0.0735(5) Uani 1 1 d . . . . .
N1 N 0.36680(19) 1.16055(18) 0.24886(12) 0.0592(4) Uani 1 1 d . . . . .
C30 C 0.8856(3) 0.6774(3) 0.2237(2) 0.0813(8) Uani 1 1 d . . . . .
H30A H 0.8800 0.7449 0.1792 0.122 Uiso 1 1 calc GR . . . .
H30B H 0.9738 0.6087 0.2145 0.122 Uiso 1 1 calc GR . . . .
H30C H 0.8755 0.7092 0.2861 0.122 Uiso 1 1 calc GR . . . .
C17 C 0.3079(2) 1.1132(2) 0.05060(15) 0.0596(5) Uani 1 1 d . . . . .
H17 H 0.4021 1.0948 0.0529 0.072 Uiso 1 1 calc R . . . .
C23 C 0.4228(2) 0.8008(2) 0.42098(14) 0.0531(5) Uani 1 1 d . . . . .
C8 C 0.32611(19) 1.07867(18) 0.31621(12) 0.0451(4) Uani 1 1 d . . . . .
H8 H 0.2932 1.0225 0.2828 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5031(2) 1.1430(2) 0.25087(14) 0.0546(5) Uani 1 1 d . . . . .
C16 C 0.2164(2) 1.19240(19) 0.11704(13) 0.0515(5) Uani 1 1 d . . . . .
C26 C 0.1698(2) 0.8486(2) 0.2110(2) 0.0777(7) Uani 1 1 d . . . . .
H26A H 0.1475 0.8647 0.2767 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.1028 0.8211 0.1862 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.1688 0.9255 0.1791 0.117 Uiso 1 1 calc GR . . . .
O1 O 0.29939(18) 0.8436(2) 0.42656(16) 0.1043(8) Uani 1 1 d . . . . .
C18 C 0.2622(3) 1.0613(2) -0.01871(16) 0.0657(6) Uani 1 1 d . . . . .
H18 H 0.3254 1.0083 -0.0628 0.079 Uiso 1 1 calc R . . . .
C2 C 0.7055(2) 1.0143(3) 0.3307(2) 0.0768(8) Uani 1 1 d . . . . .
H2 H 0.7485 0.9514 0.3745 0.092 Uiso 1 1 calc R . . . .
C28 C 0.7577(3) 0.4868(2) 0.2944(2) 0.0792(7) Uani 1 1 d . . . . .
H28A H 0.7306 0.5224 0.3559 0.119 Uiso 1 1 calc GR . . . .
H28B H 0.8514 0.4265 0.2932 0.119 Uiso 1 1 calc GR . . . .
H28C H 0.6978 0.4443 0.2793 0.119 Uiso 1 1 calc GR . . . .
C19 C 0.1245(3) 1.0872(3) -0.02301(18) 0.0726(6) Uani 1 1 d . . . . .
H19 H 0.0934 1.0520 -0.0699 0.087 Uiso 1 1 calc R . . . .
C29 C 0.7689(3) 0.5546(3) 0.08561(19) 0.0926(9) Uani 1 1 d . . . . .
H29A H 0.7082 0.5094 0.0793 0.139 Uiso 1 1 calc GR . . . .
H29B H 0.8631 0.4975 0.0738 0.139 Uiso 1 1 calc GR . . . .
H29C H 0.7478 0.6246 0.0413 0.139 Uiso 1 1 calc GR . . . .
C20 C 0.0329(3) 1.1647(3) 0.0416(2) 0.0862(8) Uani 1 1 d . . . . .
H20 H -0.0613 1.1829 0.0384 0.103 Uiso 1 1 calc R . . . .
C4 C 0.7153(4) 1.1713(3) 0.2141(3) 0.1022(12) Uani 1 1 d . . . . .
H4 H 0.7662 1.2126 0.1799 0.123 Uiso 1 1 calc R . . . .
C14 C 0.2241(3) 1.2580(2) 0.43065(17) 0.0711(6) Uani 1 1 d . . . . .
H14 H 0.3005 1.2805 0.4162 0.085 Uiso 1 1 calc R . . . .
C10 C 0.0975(2) 1.1267(3) 0.40848(19) 0.0735(7) Uani 1 1 d . . . . .
H10 H 0.0875 1.0592 0.3787 0.088 Uiso 1 1 calc R . . . .
C21 C 0.0778(2) 1.2166(3) 0.11155(18) 0.0731(7) Uani 1 1 d . . . . .
H21 H 0.0139 1.2686 0.1557 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2661(3) 1.2530(2) 0.19151(16) 0.0702(6) Uani 1 1 d . . . . .
H15A H 0.3070 1.3104 0.1615 0.084 Uiso 1 1 calc R . . . .
H15B H 0.1871 1.3036 0.2316 0.084 Uiso 1 1 calc R . . . .
C5 C 0.5774(3) 1.2063(3) 0.19892(18) 0.0768(8) Uani 1 1 d . . . . .
H5 H 0.5351 1.2701 0.1555 0.092 Uiso 1 1 calc R . . . .
C24 C 0.4156(3) 0.6606(3) 0.54458(19) 0.0882(9) Uani 1 1 d . . . . .
H24A H 0.3562 0.6284 0.5146 0.132 Uiso 1 1 calc GR . . . .
H24B H 0.3605 0.7303 0.5842 0.132 Uiso 1 1 calc GR . . . .
H24C H 0.4775 0.5937 0.5817 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.3744(4) 0.6816(4) 0.0663(2) 0.1153(13) Uani 1 1 d . . . . .
H27A H 0.3718 0.7560 0.0301 0.173 Uiso 1 1 calc GR . . . .
H27B H 0.3033 0.6541 0.0481 0.173 Uiso 1 1 calc GR . . . .
H27C H 0.4631 0.6143 0.0554 0.173 Uiso 1 1 calc GR . . . .
C25 C 0.3462(3) 0.5767(3) 0.2638(3) 0.1010(10) Uani 1 1 d . . . . .
H25A H 0.4317 0.5066 0.2497 0.151 Uiso 1 1 calc GR . . . .
H25B H 0.2702 0.5545 0.2481 0.151 Uiso 1 1 calc GR . . . .
H25C H 0.3373 0.5949 0.3294 0.151 Uiso 1 1 calc GR . . . .
C13 C 0.1216(3) 1.3270(3) 0.4968(2) 0.0975(10) Uani 1 1 d . . . . .
H13 H 0.1298 1.3951 0.5268 0.117 Uiso 1 1 calc R . . . .
C3 C 0.7802(3) 1.0786(4) 0.2773(3) 0.1012(12) Uani 1 1 d . . . . .
H3 H 0.8738 1.0574 0.2854 0.121 Uiso 1 1 calc R . . . .
C12 C 0.0089(3) 1.2946(4) 0.5178(2) 0.1072(12) Uani 1 1 d . . . . .
H12 H -0.0593 1.3409 0.5621 0.129 Uiso 1 1 calc R . . . .
C11 C -0.0043(3) 1.1962(4) 0.4748(2) 0.1003(10) Uani 1 1 d . . . . .
H11 H -0.0813 1.1747 0.4894 0.120 Uiso 1 1 calc R . . . .


_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 Si3 2.3552(7) . ?
Si1 Si2 2.3546(8) . ?
Si1 C22 1.9405(19) . ?
Si3 C30 1.866(3) . ?
Si3 C28 1.865(2) . ?
Si3 C29 1.868(3) . ?
Si2 C26 1.860(3) . ?
Si2 C27 1.874(3) . ?
Si2 C25 1.874(3) . ?
C22 C7 1.544(3) . ?
C22 C23 1.502(3) . ?
C7 C1 1.512(3) . ?
C7 C8 1.570(2) . ?
C9 C8 1.516(3) . ?
C9 C14 1.379(3) . ?
C9 C10 1.377(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.372(3) . ?
O2 C23 1.312(2) . ?
O2 C24 1.448(3) . ?
N1 C8 1.455(2) . ?
N1 C6 1.364(3) . ?
N1 C15 1.450(3) . ?
C17 C16 1.383(3) . ?
C17 C18 1.372(3) . ?
C23 O1 1.193(3) . ?
C6 C5 1.395(3) . ?
C16 C21 1.376(3) . ?
C16 C15 1.510(3) . ?
C18 C19 1.362(3) . ?
C2 C3 1.415(4) . ?
C19 C20 1.358(4) . ?
C20 C21 1.376(4) . ?
C4 C5 1.375(5) . ?
C4 C3 1.361(5) . ?
C14 C13 1.391(4) . ?
C10 C11 1.391(4) . ?
C13 C12 1.366(5) . ?
C12 C11 1.347(5) . ?

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
Si2 Si1 Si3 112.18(3) . . ?
C22 Si1 Si3 108.32(6) . . ?
C22 Si1 Si2 115.46(6) . . ?
C30 Si3 Si1 110.28(9) . . ?
C30 Si3 C29 108.28(15) . . ?
C28 Si3 Si1 109.07(9) . . ?
C28 Si3 C30 108.56(13) . . ?
C28 Si3 C29 110.05(14) . . ?
C29 Si3 Si1 110.57(10) . . ?
C26 Si2 Si1 114.24(8) . . ?
C26 Si2 C27 107.45(15) . . ?
C26 Si2 C25 108.20(14) . . ?
C27 Si2 Si1 106.21(12) . . ?
C27 Si2 C25 109.15(18) . . ?
C25 Si2 Si1 111.43(10) . . ?
C7 C22 Si1 115.83(12) . . ?
C23 C22 Si1 111.08(13) . . ?
C23 C22 C7 109.95(16) . . ?
C22 C7 C8 117.21(15) . . ?
C1 C7 C22 112.66(15) . . ?
C1 C7 C8 103.23(15) . . ?
C14 C9 C8 120.43(19) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 C14 118.4(2) . . ?
C6 C1 C7 109.38(17) . . ?
C2 C1 C7 129.7(2) . . ?
C2 C1 C6 120.9(2) . . ?
C23 O2 C24 115.77(19) . . ?
C6 N1 C8 112.52(17) . . ?
C6 N1 C15 126.49(19) . . ?
C15 N1 C8 120.92(18) . . ?
C18 C17 C16 121.3(2) . . ?
O2 C23 C22 112.81(18) . . ?
O1 C23 C22 125.08(19) . . ?
O1 C23 O2 122.1(2) . . ?
C9 C8 C7 113.25(15) . . ?
N1 C8 C7 104.10(14) . . ?
N1 C8 C9 111.53(17) . . ?
N1 C6 C1 110.72(17) . . ?
N1 C6 C5 128.8(2) . . ?
C5 C6 C1 120.5(2) . . ?
C17 C16 C15 121.4(2) . . ?
C21 C16 C17 117.5(2) . . ?
C21 C16 C15 121.1(2) . . ?
C19 C18 C17 120.1(2) . . ?
C1 C2 C3 118.2(3) . . ?
C20 C19 C18 119.6(2) . . ?
C19 C20 C21 120.7(2) . . ?
C3 C4 C5 122.5(3) . . ?
C9 C14 C13 120.2(3) . . ?
C9 C10 C11 120.9(3) . . ?
C20 C21 C16 120.8(2) . . ?
N1 C15 C16 113.35(18) . . ?
C4 C5 C6 117.8(3) . . ?
C12 C13 C14 120.0(3) . . ?
C4 C3 C2 120.1(3) . . ?
C11 C12 C13 120.5(3) . . ?
C12 C11 C10 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_zwx-001
_database_code_depnum_ccdc_archive 'CCDC 2234920'
loop_
_audit_author_name
_audit_author_address
'Yi-Feng Wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H47 N Si4'
_chemical_formula_sum            'C32 H47 N Si4'
_chemical_formula_weight         558.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20
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'
Si Si 0.2541 0.3302 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   21.8655(2)
_cell_length_b                   8.98117(9)
_cell_length_c                   17.4043(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1965(10)
_cell_angle_gamma                90.00
_cell_volume                     3415.31(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.9540
_cell_measurement_theta_min      5.0720
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12334
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         4.05
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -12.00   1.00    2.00    --  -40.26 -77.00  90.00   96
  2  ω   -124.00 -94.00   1.00    2.00    --  -40.26 178.00 120.00   30
  3  ω    -60.00  18.00   1.00    2.00    --  -40.26  38.00-120.00   78
  4  ω     71.00 110.00   1.00    5.00    --  100.21  61.00 -30.00   39
  5  ω     31.00 102.00   1.00    5.00    --  100.21 -94.00  60.00   71
  6  ω    117.00 173.00   1.00    5.00    --  100.21 125.00 120.00   56
  7  ω     49.00  75.00   1.00    5.00    --  100.21-125.00 -30.00   26
  8  ω     77.00 102.00   1.00    5.00    --  100.21-125.00 -30.00   25
  9  ω     25.00  93.00   1.00    5.00    --  100.21 -30.00 120.00   68
 10  ω     56.00 178.00   1.00    5.00    --  100.21  15.00 -60.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0628911000
_diffrn_orient_matrix_UB_12      0.0295174000
_diffrn_orient_matrix_UB_13      -0.0400417000
_diffrn_orient_matrix_UB_21      -0.0312317000
_diffrn_orient_matrix_UB_22      -0.0262013000
_diffrn_orient_matrix_UB_23      0.0766820000
_diffrn_orient_matrix_UB_31      0.0062105000
_diffrn_orient_matrix_UB_32      0.1669341000
_diffrn_orient_matrix_UB_33      0.0191410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5680
_reflns_number_total             6311
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (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         0.272
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.7640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C21(H21), C4(H4), C17(H17), C3(H3), C11(H11), C15(H15),
 C13(H13), C12(H12), C14(H14), C20(H20), C18(H18), C19(H19)
2.d X=CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si 0.669239(18) 0.67000(5) 0.61657(2) 0.03953(13) Uani 1 d . . .
Si2 Si 0.70207(2) 0.53095(6) 0.51091(3) 0.05041(14) Uani 1 d . . .
Si3 Si 0.59835(2) 0.85067(6) 0.57135(3) 0.05951(16) Uani 1 d . . .
Si4 Si 0.61903(3) 0.50928(8) 0.70036(3) 0.0694(2) Uani 1 d . . .
N1 N 0.90194(6) 0.73714(16) 0.71335(8) 0.0466(3) Uani 1 d . . .
C22 C 0.73428(7) 0.77688(18) 0.66821(9) 0.0404(3) Uani 1 d . . .
C7 C 0.80137(6) 0.73849(17) 0.65710(9) 0.0385(3) Uani 1 d . . .
H7 H 0.8027 0.6527 0.6224 0.046 Uiso 1 calc . . R
C1 C 0.89938(7) 0.85010(18) 0.65874(10) 0.0435(4) Uani 1 d . . .
C8 C 0.83875(7) 0.69827(18) 0.73223(9) 0.0415(3) Uani 1 d . . .
H8 H 0.8258 0.7634 0.7738 0.050 Uiso 1 calc . . R
C6 C 0.84067(7) 0.86069(17) 0.62460(9) 0.0410(3) Uani 1 d . . .
C10 C 0.93904(7) 0.8363(2) 0.84316(10) 0.0496(4) Uani 1 d . . .
C16 C 0.83292(8) 0.53819(19) 0.75749(10) 0.0476(4) Uani 1 d . . .
C5 C 0.82858(8) 0.9620(2) 0.56669(11) 0.0522(4) Uani 1 d . . .
H5 H 0.7894 0.9693 0.5443 0.063 Uiso 1 calc . . R
C9 C 0.94860(8) 0.7338(2) 0.77591(11) 0.0557(4) Uani 1 d . . .
H9A H 0.9877 0.7580 0.7546 0.067 Uiso 1 calc . . R
H9B H 0.9514 0.6327 0.7953 0.067 Uiso 1 calc . . R
C2 C 0.94638(8) 0.9402(2) 0.63329(11) 0.0550(4) Uani 1 d . . .
H2 H 0.9857 0.9330 0.6553 0.066 Uiso 1 calc . . R
C23 C 0.72125(8) 0.8907(2) 0.71298(12) 0.0607(5) Uani 1 d . . .
H23A H 0.7527 0.9454 0.7369 0.073 Uiso 1 calc . . R
H23B H 0.6807 0.9159 0.7205 0.073 Uiso 1 calc . . R
C21 C 0.86036(10) 0.4236(2) 0.71814(13) 0.0633(5) Uani 1 d . . .
H21 H 0.8832 0.4449 0.6755 0.076 Uiso 1 calc . . R
C4 C 0.87538(10) 1.0537(2) 0.54178(12) 0.0622(5) Uani 1 d . . .
H4 H 0.8674 1.1234 0.5032 0.075 Uiso 1 calc . . R
C17 C 0.80013(11) 0.5042(2) 0.82150(12) 0.0656(5) Uani 1 d . . .
H17 H 0.7820 0.5804 0.8488 0.079 Uiso 1 calc . . R
C3 C 0.93333(9) 1.0405(2) 0.57459(12) 0.0619(5) Uani 1 d . . .
H3 H 0.9645 1.1005 0.5569 0.074 Uiso 1 calc . . R
C11 C 0.95442(12) 0.9850(2) 0.84075(13) 0.0736(6) Uani 1 d . . .
H11 H 0.9702 1.0238 0.7961 0.088 Uiso 1 calc . . R
C15 C 0.91693(10) 0.7840(3) 0.91103(13) 0.0698(6) Uani 1 d . . .
H15 H 0.9066 0.6839 0.9151 0.084 Uiso 1 calc . . R
C13 C 0.92480(11) 1.0243(3) 0.96936(13) 0.0746(6) Uani 1 d . . .
H13 H 0.9200 1.0867 1.0113 0.090 Uiso 1 calc . . R
C24 C 0.75840(11) 0.3818(2) 0.53928(14) 0.0731(6) Uani 1 d . . .
H24A H 0.7945 0.4265 0.5625 0.110 Uiso 1 calc . . GR
H24B H 0.7692 0.3269 0.4945 0.110 Uiso 1 calc . . GR
H24C H 0.7404 0.3157 0.5754 0.110 Uiso 1 calc . . GR
C12 C 0.94695(14) 1.0781(3) 0.90306(14) 0.0846(7) Uani 1 d . . .
H12 H 0.9572 1.1783 0.8995 0.102 Uiso 1 calc . . R
C25 C 0.73807(13) 0.6568(3) 0.43992(13) 0.0816(7) Uani 1 d . . .
H25A H 0.7090 0.7310 0.4228 0.122 Uiso 1 calc . . GR
H25B H 0.7505 0.5996 0.3967 0.122 Uiso 1 calc . . GR
H25C H 0.7732 0.7046 0.4638 0.122 Uiso 1 calc . . GR
C14 C 0.90981(12) 0.8776(4) 0.97343(14) 0.0846(7) Uani 1 d . . .
H14 H 0.8946 0.8396 1.0186 0.102 Uiso 1 calc . . R
C20 C 0.85393(13) 0.2769(3) 0.74218(16) 0.0849(8) Uani 1 d . . .
H20 H 0.8719 0.2002 0.7152 0.102 Uiso 1 calc . . R
C18 C 0.79404(14) 0.3584(3) 0.84549(15) 0.0882(8) Uani 1 d . . .
H18 H 0.7717 0.3367 0.8885 0.106 Uiso 1 calc . . R
C19 C 0.82108(14) 0.2454(3) 0.80565(17) 0.0919(9) Uani 1 d . . .
H19 H 0.8170 0.1473 0.8218 0.110 Uiso 1 calc . . R
C31 C 0.54172(11) 0.7714(3) 0.49875(17) 0.0925(8) Uani 1 d . . .
H31A H 0.5628 0.7386 0.4544 0.139 Uiso 1 calc . . GR
H31B H 0.5124 0.8466 0.4838 0.139 Uiso 1 calc . . GR
H31C H 0.5210 0.6886 0.5209 0.139 Uiso 1 calc . . GR
C32 C 0.63980(13) 1.0052(3) 0.52438(18) 0.0876(8) Uani 1 d . . .
H32A H 0.6691 1.0479 0.5605 0.131 Uiso 1 calc . . GR
H32B H 0.6110 1.0802 0.5074 0.131 Uiso 1 calc . . GR
H32C H 0.6606 0.9671 0.4810 0.131 Uiso 1 calc . . GR
C26 C 0.63490(13) 0.4363(3) 0.46166(18) 0.0949(9) Uani 1 d . . .
H26A H 0.6117 0.3848 0.4991 0.142 Uiso 1 calc . . GR
H26B H 0.6492 0.3664 0.4247 0.142 Uiso 1 calc . . GR
H26C H 0.6094 0.5094 0.4360 0.142 Uiso 1 calc . . GR
C27 C 0.61519(14) 0.5974(4) 0.79704(14) 0.1054(11) Uani 1 d . . .
H27A H 0.6559 0.6190 0.8166 0.158 Uiso 1 calc . . GR
H27B H 0.5957 0.5304 0.8314 0.158 Uiso 1 calc . . GR
H27C H 0.5921 0.6880 0.7929 0.158 Uiso 1 calc . . GR
C30 C 0.55367(13) 0.9312(4) 0.65183(19) 0.1068(10) Uani 1 d . . .
H30A H 0.5282 0.8554 0.6726 0.160 Uiso 1 calc . . GR
H30B H 0.5286 1.0115 0.6324 0.160 Uiso 1 calc . . GR
H30C H 0.5815 0.9678 0.6915 0.160 Uiso 1 calc . . GR
C28 C 0.53878(13) 0.4746(5) 0.66147(17) 0.1247(15) Uani 1 d . . .
H28A H 0.5149 0.5636 0.6661 0.187 Uiso 1 calc . . GR
H28B H 0.5206 0.3958 0.6901 0.187 Uiso 1 calc . . GR
H28C H 0.5398 0.4465 0.6083 0.187 Uiso 1 calc . . GR
C29 C 0.65822(19) 0.3253(3) 0.71115(19) 0.1199(13) Uani 1 d . . .
H29A H 0.6538 0.2708 0.6638 0.180 Uiso 1 calc . . GR
H29B H 0.6401 0.2697 0.7516 0.180 Uiso 1 calc . . GR
H29C H 0.7009 0.3407 0.7237 0.180 Uiso 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 Si2 2.3575(6) . ?
Si1 Si3 2.3582(7) . ?
Si1 Si4 2.3534(7) . ?
Si1 C22 1.9115(15) . ?
Si2 C24 1.873(2) . ?
Si2 C25 1.871(2) . ?
Si2 C26 1.875(2) . ?
Si3 C31 1.875(2) . ?
Si3 C32 1.864(3) . ?
Si3 C30 1.883(3) . ?
Si4 C27 1.864(3) . ?
Si4 C28 1.882(3) . ?
Si4 C29 1.868(4) . ?
N1 C1 1.390(2) . ?
N1 C8 1.474(2) . ?
N1 C9 1.464(2) . ?
C22 C7 1.526(2) . ?
C22 C23 1.323(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.558(2) . ?
C7 C6 1.517(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.393(2) . ?
C8 H8 0.9800 . ?
C8 C16 1.510(2) . ?
C6 C5 1.376(2) . ?
C10 C9 1.510(3) . ?
C10 C11 1.378(3) . ?
C10 C15 1.376(3) . ?
C16 C21 1.385(3) . ?
C16 C17 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(3) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.358(3) . ?
C13 C14 1.360(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C12 H12 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(4) . ?
C19 H19 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
Si2 Si1 Si3 108.67(2) . . ?
Si4 Si1 Si2 108.77(3) . . ?
Si4 Si1 Si3 108.21(3) . . ?
C22 Si1 Si2 112.92(5) . . ?
C22 Si1 Si3 106.20(5) . . ?
C22 Si1 Si4 111.90(5) . . ?
C24 Si2 Si1 112.95(8) . . ?
C24 Si2 C26 106.99(12) . . ?
C25 Si2 Si1 110.08(8) . . ?
C25 Si2 C24 108.49(12) . . ?
C25 Si2 C26 108.30(14) . . ?
C26 Si2 Si1 109.88(10) . . ?
C31 Si3 Si1 111.86(9) . . ?
C31 Si3 C30 107.40(14) . . ?
C32 Si3 Si1 109.54(9) . . ?
C32 Si3 C31 107.86(14) . . ?
C32 Si3 C30 108.37(16) . . ?
C30 Si3 Si1 111.67(10) . . ?
C27 Si4 Si1 109.71(10) . . ?
C27 Si4 C28 108.75(15) . . ?
C27 Si4 C29 108.72(17) . . ?
C28 Si4 Si1 109.23(10) . . ?
C29 Si4 Si1 112.45(12) . . ?
C29 Si4 C28 107.90(18) . . ?
C1 N1 C8 108.16(12) . . ?
C1 N1 C9 122.16(14) . . ?
C9 N1 C8 117.51(14) . . ?
C7 C22 Si1 121.89(11) . . ?
C23 C22 Si1 119.46(12) . . ?
C23 C22 C7 118.61(14) . . ?
C22 C7 H7 107.9 . . ?
C22 C7 C8 114.96(13) . . ?
C8 C7 H7 107.9 . . ?
C6 C7 C22 116.41(13) . . ?
C6 C7 H7 107.9 . . ?
C6 C7 C8 101.20(11) . . ?
N1 C1 C6 110.66(14) . . ?
N1 C1 C2 129.07(16) . . ?
C2 C1 C6 120.15(16) . . ?
N1 C8 C7 102.96(12) . . ?
N1 C8 H8 108.9 . . ?
N1 C8 C16 112.37(13) . . ?
C7 C8 H8 108.9 . . ?
C16 C8 C7 114.69(13) . . ?
C16 C8 H8 108.9 . . ?
C1 C6 C7 108.47(14) . . ?
C5 C6 C7 130.99(15) . . ?
C5 C6 C1 120.29(15) . . ?
C11 C10 C9 121.74(18) . . ?
C15 C10 C9 121.37(18) . . ?
C15 C10 C11 116.8(2) . . ?
C21 C16 C8 121.34(17) . . ?
C17 C16 C8 119.81(17) . . ?
C17 C16 C21 118.85(18) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.68(17) . . ?
C4 C5 H5 120.2 . . ?
N1 C9 C10 116.80(14) . . ?
N1 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.62(17) . . ?
C3 C2 H2 120.7 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.68(18) . . ?
C3 C4 H4 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.56(17) . . ?
C4 C3 H3 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.9(2) . . ?
C14 C13 H13 120.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C22 C7 C8 -122.39(13) . . . . ?
Si1 C22 C7 C6 119.55(13) . . . . ?
Si2 Si1 Si3 C31 43.96(11) . . . . ?
Si2 Si1 Si3 C32 -75.58(10) . . . . ?
Si2 Si1 Si3 C30 164.37(13) . . . . ?
Si2 Si1 Si4 C27 161.63(13) . . . . ?
Si2 Si1 Si4 C28 -79.25(15) . . . . ?
Si2 Si1 Si4 C29 40.51(12) . . . . ?
Si2 Si1 C22 C7 -17.19(14) . . . . ?
Si2 Si1 C22 C23 160.54(14) . . . . ?
Si3 Si1 Si2 C24 -179.57(9) . . . . ?
Si3 Si1 Si2 C25 58.99(10) . . . . ?
Si3 Si1 Si2 C26 -60.20(11) . . . . ?
Si3 Si1 Si4 C27 -80.48(13) . . . . ?
Si3 Si1 Si4 C28 38.63(15) . . . . ?
Si3 Si1 Si4 C29 158.39(12) . . . . ?
Si3 Si1 C22 C7 -136.19(11) . . . . ?
Si3 Si1 C22 C23 41.54(16) . . . . ?
Si4 Si1 Si2 C24 -61.98(9) . . . . ?
Si4 Si1 Si2 C25 176.59(9) . . . . ?
Si4 Si1 Si2 C26 57.39(11) . . . . ?
Si4 Si1 Si3 C31 -73.98(11) . . . . ?
Si4 Si1 Si3 C32 166.48(10) . . . . ?
Si4 Si1 Si3 C30 46.42(13) . . . . ?
Si4 Si1 C22 C7 105.94(12) . . . . ?
Si4 Si1 C22 C23 -76.34(16) . . . . ?
N1 C1 C6 C7 -2.82(18) . . . . ?
N1 C1 C6 C5 -177.56(15) . . . . ?
N1 C1 C2 C3 176.32(17) . . . . ?
N1 C8 C16 C21 -44.9(2) . . . . ?
N1 C8 C16 C17 134.49(18) . . . . ?
C22 Si1 Si2 C24 62.87(10) . . . . ?
C22 Si1 Si2 C25 -58.56(11) . . . . ?
C22 Si1 Si2 C26 -177.76(12) . . . . ?
C22 Si1 Si3 C31 165.72(12) . . . . ?
C22 Si1 Si3 C32 46.18(11) . . . . ?
C22 Si1 Si3 C30 -73.88(14) . . . . ?
C22 Si1 Si4 C27 36.19(14) . . . . ?
C22 Si1 Si4 C28 155.30(15) . . . . ?
C22 Si1 Si4 C29 -84.94(13) . . . . ?
C22 C7 C8 N1 -153.92(13) . . . . ?
C22 C7 C8 C16 83.70(17) . . . . ?
C22 C7 C6 C1 144.61(14) . . . . ?
C22 C7 C6 C5 -41.4(2) . . . . ?
C7 C8 C16 C21 72.2(2) . . . . ?
C7 C8 C16 C17 -108.38(19) . . . . ?
C7 C6 C5 C4 -172.99(17) . . . . ?
C1 N1 C8 C7 27.78(16) . . . . ?
C1 N1 C8 C16 151.71(14) . . . . ?
C1 N1 C9 C10 77.9(2) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C8 N1 C1 C6 -16.41(18) . . . . ?
C8 N1 C1 C2 167.69(17) . . . . ?
C8 N1 C9 C10 -60.0(2) . . . . ?
C8 C7 C6 C1 19.25(16) . . . . ?
C8 C7 C6 C5 -166.77(17) . . . . ?
C8 C16 C21 C20 -179.51(19) . . . . ?
C8 C16 C17 C18 179.8(2) . . . . ?
C6 C7 C8 N1 -27.59(15) . . . . ?
C6 C7 C8 C16 -149.97(14) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C15 C14 C13 -0.3(4) . . . . ?
C16 C21 C20 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C5 C4 C3 C2 -1.4(3) . . . . ?
C9 N1 C1 C6 -157.73(15) . . . . ?
C9 N1 C1 C2 26.4(3) . . . . ?
C9 N1 C8 C7 171.15(14) . . . . ?
C9 N1 C8 C16 -64.92(19) . . . . ?
C9 C10 C11 C12 -178.5(2) . . . . ?
C9 C10 C15 C14 178.19(19) . . . . ?
C2 C1 C6 C7 173.50(15) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C23 C22 C7 C8 59.9(2) . . . . ?
C23 C22 C7 C6 -58.2(2) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C21 C20 C19 C18 0.4(4) . . . . ?
C17 C16 C21 C20 1.1(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C11 C10 C9 N1 -81.2(2) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
C15 C10 C9 N1 101.6(2) . . . . ?
C15 C10 C11 C12 -1.2(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?

_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.606
