# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_TB[5]H
_database_code_depnum_ccdc_archive 'CCDC 2225686'
loop_
_audit_author_name
_audit_author_address
'Sheng Zhang'
;Henan University
China
;
_audit_update_record             
;
2022-12-11 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_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         'C19 H16 S3 Si'
_chemical_formula_sum            'C19 H16 S3 Si'
_chemical_formula_weight         368.59
_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 0.0033 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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.8509(2)
_cell_length_b                   12.4040(2)
_cell_length_c                   21.8020(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3475.29(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      2.950
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0964 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.9193. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26331
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3678
_reflns_number_total             4321
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.320
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.042
_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)+(0.0319P)²+1.8476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C1(H1), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16) 
2.b Idealised Me refined as rotating group: 
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C) 
;
_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
S1 S 0.56063(3) 0.12926(3) 0.31204(2) 0.02439(10) Uani 1 1 d . . . . .
S2 S 0.44329(3) 0.08218(3) 0.43505(2) 0.02424(10) Uani 1 1 d . . . . .
S3 S 0.40961(3) 0.19280(3) 0.56127(2) 0.02458(10) Uani 1 1 d . . . . .
Si1 Si 0.70652(3) 0.29050(3) 0.23988(2) 0.02050(10) Uani 1 1 d . . . . .
C1 C 0.63577(11) 0.29492(12) 0.36674(7) 0.0202(3) Uani 1 1 d . . . . .
H1 H 0.673379 0.359312 0.374799 0.024 Uiso 1 1 calc R . . . .
C2 C 0.63797(12) 0.24457(12) 0.31114(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.57219(11) 0.24303(11) 0.41215(7) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.52671(12) 0.15146(12) 0.38704(7) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.53780(11) 0.25840(11) 0.47511(7) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.46830(12) 0.17763(12) 0.49091(7) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.54601(11) 0.33725(12) 0.52441(7) 0.0183(3) Uani 1 1 d . . . . .
C8 C 0.47773(12) 0.31272(12) 0.57247(7) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.46273(12) 0.37998(13) 0.62373(8) 0.0252(3) Uani 1 1 d . . . . .
H9 H 0.415718 0.360109 0.655395 0.030 Uiso 1 1 calc R . . . .
C10 C 0.51707(12) 0.47420(13) 0.62698(8) 0.0252(3) Uani 1 1 d . . . . .
H10 H 0.505253 0.521902 0.660355 0.030 Uiso 1 1 calc R . . . .
C11 C 0.59110(12) 0.50222(12) 0.58125(7) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.60865(11) 0.43275(11) 0.53014(7) 0.0191(3) Uani 1 1 d . . . . .
C13 C 0.68758(11) 0.46085(12) 0.48827(7) 0.0231(3) Uani 1 1 d . . . . .
H13 H 0.702206 0.413902 0.454939 0.028 Uiso 1 1 calc R . . . .
C14 C 0.74395(13) 0.55425(13) 0.49434(8) 0.0269(3) Uani 1 1 d . . . . .
H14 H 0.796780 0.571119 0.465405 0.032 Uiso 1 1 calc R . . . .
C15 C 0.72366(13) 0.62495(13) 0.54326(8) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.761276 0.690584 0.546826 0.032 Uiso 1 1 calc R . . . .
C16 C 0.64958(13) 0.59881(12) 0.58565(8) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.636939 0.646539 0.618899 0.030 Uiso 1 1 calc R . . . .
C17 C 0.82223(15) 0.36816(16) 0.26564(9) 0.0373(4) Uani 1 1 d . . . . .
H17A H 0.855484 0.402184 0.230120 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.871752 0.319345 0.285571 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.800473 0.423886 0.294805 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.74534(15) 0.16967(14) 0.19486(9) 0.0347(4) Uani 1 1 d . . . . .
H18A H 0.683779 0.125445 0.186444 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.795901 0.127358 0.218368 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.776795 0.192534 0.156029 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.61805(14) 0.37835(16) 0.19470(9) 0.0348(4) Uani 1 1 d . . . . .
H19A H 0.655948 0.408606 0.159701 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.592509 0.437040 0.220759 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.559000 0.335750 0.179809 0.052 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
S1 C2 1.7418(15) . ?
S1 C4 1.7145(16) . ?
S2 C4 1.7271(15) . ?
S2 C6 1.7287(16) . ?
S3 C6 1.7196(16) . ?
S3 C8 1.7431(16) . ?
Si1 C2 1.8746(16) . ?
Si1 C17 1.8586(17) . ?
Si1 C18 1.8598(17) . ?
Si1 C19 1.8575(18) . ?
C1 C2 1.364(2) . ?
C1 C3 1.436(2) . ?
C3 C4 1.390(2) . ?
C3 C5 1.455(2) . ?
C5 C6 1.386(2) . ?
C5 C7 1.457(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.438(2) . ?
C8 C9 1.408(2) . ?
C9 C10 1.363(2) . ?
C10 C11 1.421(2) . ?
C11 C12 1.426(2) . ?
C11 C16 1.418(2) . ?
C12 C13 1.408(2) . ?
C13 C14 1.373(2) . ?
C14 C15 1.405(2) . ?
C15 C16 1.366(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
C4 S1 C2 91.38(7) . . ?
C4 S2 C6 88.33(7) . . ?
C6 S3 C8 89.89(7) . . ?
C17 Si1 C2 106.45(8) . . ?
C17 Si1 C18 111.26(9) . . ?
C18 Si1 C2 108.57(7) . . ?
C19 Si1 C2 109.28(8) . . ?
C19 Si1 C17 110.24(9) . . ?
C19 Si1 C18 110.92(9) . . ?
C2 C1 C3 114.79(13) . . ?
S1 C2 Si1 121.81(9) . . ?
C1 C2 S1 110.74(11) . . ?
C1 C2 Si1 127.38(11) . . ?
C1 C3 C5 139.88(13) . . ?
C4 C3 C1 109.52(13) . . ?
C4 C3 C5 110.55(13) . . ?
S1 C4 S2 130.99(9) . . ?
C3 C4 S1 113.57(11) . . ?
C3 C4 S2 115.41(12) . . ?
C3 C5 C7 139.65(13) . . ?
C6 C5 C3 109.62(13) . . ?
C6 C5 C7 110.39(13) . . ?
S3 C6 S2 128.46(9) . . ?
C5 C6 S2 116.09(12) . . ?
C5 C6 S3 115.18(12) . . ?
C8 C7 C5 111.15(13) . . ?
C8 C7 C12 117.70(13) . . ?
C12 C7 C5 131.13(14) . . ?
C7 C8 S3 113.28(11) . . ?
C7 C8 C9 123.44(14) . . ?
C9 C8 S3 123.24(12) . . ?
C10 C9 C8 118.64(15) . . ?
C9 C10 C11 121.06(15) . . ?
C10 C11 C12 120.41(14) . . ?
C16 C11 C10 120.94(15) . . ?
C16 C11 C12 118.66(15) . . ?
C11 C12 C7 118.50(14) . . ?
C13 C12 C7 123.42(14) . . ?
C13 C12 C11 118.08(14) . . ?
C14 C13 C12 121.77(15) . . ?
C13 C14 C15 120.13(16) . . ?
C16 C15 C14 119.65(15) . . ?
C15 C16 C11 121.63(15) . . ?


_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_TB[4]H
_database_code_depnum_ccdc_archive 'CCDC 2292750'
loop_
_audit_author_name
_audit_author_address
'Sheng Zhang'
;Henan University
China
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_TB[4]H              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.82 eA-3 
RESPONSE:  Large Reported Max.  (Positive) Residual Density
 may be ascribed to disordered solvent solvent contribution
 or the truncation effect of heavy atoms.
;
# end Validation Reply Form
_audit_creation_date             2023-09-04
_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         'C15 H14 S3 Si'
_chemical_formula_sum            'C15 H14 S3 Si'
_chemical_formula_weight         318.53
_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 0.0033 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'
S S 0.1246 0.1234 '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      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                   7.373(4)
_cell_length_b                   8.088(5)
_cell_length_c                   14.380(8)
_cell_angle_alpha                94.58(2)
_cell_angle_beta                 99.657(16)
_cell_angle_gamma                114.95(2)
_cell_volume                     755.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8808
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.824
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1495 before and 0.0928 after correction. The Ratio of minimum to maximum transmission is 0.7499. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17165
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.818
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2226
_reflns_number_total             2619
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.824
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C11(H11)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
S2 S 0.83661(19) 0.87684(17) 0.66535(9) 0.0240(4) Uani 1 1 d . . . . .
Si1 Si 0.6191(2) 0.25713(18) 0.89978(9) 0.0224(5) Uani 1 1 d . . . . .
S3 S 0.76199(19) 0.65495(17) 0.83970(9) 0.0243(4) Uani 1 1 d . . . . .
S1 S 0.82384(19) 0.78538(17) 0.44566(9) 0.0264(4) Uani 1 1 d . . . . .
C9 C 0.7428(7) 0.5238(7) 0.6655(3) 0.0210(11) Uani 1 1 d . . . . .
C5 C 0.7032(7) 0.2606(7) 0.4600(4) 0.0228(11) Uani 1 1 d . . . . .
H5 H 0.679948 0.184720 0.508095 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6999(8) 0.1890(7) 0.3674(4) 0.0277(12) Uani 1 1 d . . . . .
H4 H 0.675784 0.063757 0.352995 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7799(7) 0.6855(7) 0.7233(4) 0.0228(11) Uani 1 1 d . . . . .
C3 C 0.7316(8) 0.2988(7) 0.2958(4) 0.0275(12) Uani 1 1 d . . . . .
H3 H 0.727506 0.246499 0.233445 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7591(7) 0.5554(7) 0.5689(4) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.7414(7) 0.4467(7) 0.4806(3) 0.0214(11) Uani 1 1 d . . . . .
C8 C 0.8042(7) 0.7358(7) 0.5598(4) 0.0241(11) Uani 1 1 d . . . . .
C2 C 0.7687(7) 0.4821(7) 0.3139(4) 0.0274(12) Uani 1 1 d . . . . .
H2 H 0.790693 0.556298 0.265080 0.033 Uiso 1 1 calc R . . . .
C15 C 0.3325(8) 0.1349(8) 0.8708(4) 0.0325(13) Uani 1 1 d . . . . .
H15A H 0.286543 0.037641 0.909979 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.282524 0.079509 0.802939 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.278058 0.223630 0.884459 0.049 Uiso 1 1 calc GR . . . .
C11 C 0.6981(7) 0.3741(7) 0.7182(4) 0.0236(11) Uani 1 1 d . . . . .
H11 H 0.669400 0.252884 0.690041 0.028 Uiso 1 1 calc R . . . .
C13 C 0.7121(9) 0.3894(8) 1.0248(4) 0.0316(13) Uani 1 1 d . . . . .
H13A H 0.680056 0.495368 1.026916 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.860818 0.433472 1.044720 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.643965 0.308509 1.068063 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.7296(10) 0.0902(8) 0.8838(4) 0.0371(14) Uani 1 1 d . . . . .
H14A H 0.687856 0.000923 0.927515 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.879675 0.157500 0.897947 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.679356 0.024454 0.817645 0.056 Uiso 1 1 calc GR . . . .
C1 C 0.7729(7) 0.5547(7) 0.4057(4) 0.0226(11) Uani 1 1 d . . . . .
C12 C 0.6998(7) 0.4190(7) 0.8129(4) 0.0243(11) Uani 1 1 d . . . . .


_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
S2 C10 1.744(5) . ?
S2 C8 1.742(5) . ?
Si1 C15 1.869(6) . ?
Si1 C13 1.872(6) . ?
Si1 C14 1.866(6) . ?
Si1 C12 1.866(5) . ?
S3 C10 1.730(5) . ?
S3 C12 1.757(5) . ?
S1 C8 1.735(5) . ?
S1 C1 1.765(5) . ?
C9 C10 1.387(7) . ?
C9 C7 1.448(7) . ?
C9 C11 1.428(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(7) . ?
C5 C6 1.405(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(8) . ?
C7 C6 1.440(7) . ?
C7 C8 1.376(7) . ?
C6 C1 1.428(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C8 S2 C10 88.9(2) . . ?
C15 Si1 C13 109.2(2) . . ?
C14 Si1 C15 110.9(3) . . ?
C14 Si1 C13 111.5(3) . . ?
C12 Si1 C15 107.9(2) . . ?
C12 Si1 C13 110.1(2) . . ?
C12 Si1 C14 107.1(3) . . ?
C10 S3 C12 91.9(2) . . ?
C8 S1 C1 90.0(2) . . ?
C10 C9 C7 110.6(5) . . ?
C10 C9 C11 111.0(5) . . ?
C11 C9 C7 138.4(5) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
S3 C10 S2 133.1(3) . . ?
C9 C10 S2 114.5(4) . . ?
C9 C10 S3 112.4(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.4 . . ?
C6 C7 C9 136.2(5) . . ?
C8 C7 C9 111.5(5) . . ?
C8 C7 C6 112.2(4) . . ?
C5 C6 C7 130.3(5) . . ?
C5 C6 C1 118.5(4) . . ?
C1 C6 C7 111.2(5) . . ?
S1 C8 S2 130.9(3) . . ?
C7 C8 S2 114.5(4) . . ?
C7 C8 S1 114.6(4) . . ?
C3 C2 H2 121.0 . . ?
C3 C2 C1 118.1(5) . . ?
C1 C2 H2 121.0 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C11 H11 122.6 . . ?
C12 C11 C9 114.9(4) . . ?
C12 C11 H11 122.6 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C1 S1 112.0(4) . . ?
C2 C1 S1 125.8(4) . . ?
C2 C1 C6 122.2(5) . . ?
S3 C12 Si1 122.6(3) . . ?
C11 C12 Si1 127.3(4) . . ?
C11 C12 S3 109.8(4) . . ?

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
C9 C7 C6 C5 -1.5(9) . . . . ?
C9 C7 C6 C1 179.7(5) . . . . ?
C9 C7 C8 S2 1.8(5) . . . . ?
C9 C7 C8 S1 -179.3(3) . . . . ?
C9 C11 C12 Si1 172.1(4) . . . . ?
C9 C11 C12 S3 -0.8(6) . . . . ?
C5 C4 C3 C2 0.5(8) . . . . ?
C5 C6 C1 S1 -178.8(3) . . . . ?
C5 C6 C1 C2 -0.6(7) . . . . ?
C4 C5 C6 C7 -177.9(5) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C4 C3 C2 C1 -0.3(8) . . . . ?
C10 S2 C8 S1 179.6(4) . . . . ?
C10 S2 C8 C7 -1.8(4) . . . . ?
C10 S3 C12 Si1 -172.5(3) . . . . ?
C10 S3 C12 C11 0.9(4) . . . . ?
C10 C9 C7 C6 178.8(5) . . . . ?
C10 C9 C7 C8 -0.8(6) . . . . ?
C10 C9 C11 C12 0.3(6) . . . . ?
C3 C2 C1 S1 178.2(4) . . . . ?
C3 C2 C1 C6 0.3(7) . . . . ?
C7 C9 C10 S2 -0.6(5) . . . . ?
C7 C9 C10 S3 179.9(3) . . . . ?
C7 C9 C11 C12 -179.1(5) . . . . ?
C7 C6 C1 S1 0.2(5) . . . . ?
C7 C6 C1 C2 178.3(4) . . . . ?
C6 C5 C4 C3 -0.7(7) . . . . ?
C6 C7 C8 S2 -177.9(3) . . . . ?
C6 C7 C8 S1 1.0(6) . . . . ?
C8 S2 C10 S3 -179.3(4) . . . . ?
C8 S2 C10 C9 1.3(4) . . . . ?
C8 S1 C1 C6 0.3(4) . . . . ?
C8 S1 C1 C2 -177.8(4) . . . . ?
C8 C7 C6 C5 178.0(5) . . . . ?
C8 C7 C6 C1 -0.7(6) . . . . ?
C15 Si1 C12 S3 96.9(3) . . . . ?
C15 Si1 C12 C11 -75.2(5) . . . . ?
C11 C9 C10 S2 179.9(3) . . . . ?
C11 C9 C10 S3 0.4(5) . . . . ?
C11 C9 C7 C6 -1.9(10) . . . . ?
C11 C9 C7 C8 178.6(5) . . . . ?
C13 Si1 C12 S3 -22.2(4) . . . . ?
C13 Si1 C12 C11 165.7(5) . . . . ?
C14 Si1 C12 S3 -143.6(3) . . . . ?
C14 Si1 C12 C11 44.3(5) . . . . ?
C1 S1 C8 S2 177.9(4) . . . . ?
C1 S1 C8 C7 -0.8(4) . . . . ?
C12 S3 C10 S2 179.9(4) . . . . ?
C12 S3 C10 C9 -0.7(4) . . . . ?

_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_TB[7]H
_database_code_depnum_ccdc_archive 'CCDC 2225691'
loop_
_audit_author_name
_audit_author_address
'Sheng Zhang'
;Henan University
China
;
_audit_update_record             
;
2022-12-11 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-28
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C27 H20 S3 Si'
_chemical_formula_sum            'C27 H20 S3 Si'
_chemical_formula_weight         468.70
_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 0.0033 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'
S S 0.1246 0.1234 '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                   14.2989(3)
_cell_length_b                   12.2575(2)
_cell_length_c                   12.9384(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.9100(10)
_cell_angle_gamma                90
_cell_volume                     2251.23(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1063 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.8853. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25550
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4925
_reflns_number_total             5583
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.036
_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)+(0.0402P)²+1.0204P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C2(H2), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), 
 C21(H21), C26(H26), C27(H27) 
2.b Idealised Me refined as rotating group: 
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), 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
S1 S 0.06396(2) 0.40671(3) 0.27274(3) 0.02115(9) Uani 1 1 d . . . . .
S2 S 0.45977(2) 0.53959(3) 0.34277(3) 0.02039(8) Uani 1 1 d . . . . .
S3 S 0.28095(2) 0.39982(3) 0.25839(3) 0.02112(8) Uani 1 1 d . . . . .
Si1 Si 0.53289(3) 0.75031(3) 0.46885(3) 0.01671(9) Uani 1 1 d . . . . .
C1 C 0.28503(9) 0.58990(10) 0.35386(10) 0.0154(2) Uani 1 1 d . . . . .
C2 C 0.34126(9) 0.67322(10) 0.40779(10) 0.0159(2) Uani 1 1 d . . . . .
H2 H 0.3149 0.7337 0.4400 0.019 Uiso 1 1 calc R . . . .
C3 C 0.18655(9) 0.56043(10) 0.33359(10) 0.0159(2) Uani 1 1 d . . . . .
C4 C 0.09627(9) 0.60218(10) 0.35606(10) 0.0165(2) Uani 1 1 d . . . . .
C5 C 0.18241(9) 0.77852(10) 0.22755(10) 0.0172(2) Uani 1 1 d . . . . .
H5 H 0.1411 0.7182 0.2135 0.021 Uiso 1 1 calc R . . . .
C6 C 0.24102(9) 0.92958(11) 0.33775(10) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.43666(9) 0.65842(10) 0.40912(10) 0.0167(2) Uani 1 1 d . . . . .
C8 C 0.12479(9) 0.80404(10) 0.40265(10) 0.0161(2) Uani 1 1 d . . . . .
C9 C 0.07148(9) 0.70353(10) 0.40118(10) 0.0167(2) Uani 1 1 d . . . . .
C10 C 0.18400(9) 0.83423(10) 0.32329(10) 0.0158(2) Uani 1 1 d . . . . .
C11 C 0.11160(10) 0.88207(11) 0.47968(10) 0.0197(3) Uani 1 1 d . . . . .
C12 C 0.02588(10) 0.52278(11) 0.33451(10) 0.0196(3) Uani 1 1 d . . . . .
C13 C 0.34185(9) 0.51136(10) 0.31548(10) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.29959(10) 0.95898(11) 0.26135(11) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.3393 1.0211 0.2724 0.027 Uiso 1 1 calc R . . . .
C15 C 0.17195(11) 0.97514(11) 0.49360(11) 0.0234(3) Uani 1 1 d . . . . .
H15 H 0.1668 1.0232 0.5503 0.028 Uiso 1 1 calc R . . . .
C16 C 0.23923(10) 0.80944(11) 0.15421(10) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.2374 0.7696 0.0910 0.024 Uiso 1 1 calc R . . . .
C17 C 0.03476(10) 0.87126(12) 0.53994(11) 0.0229(3) Uani 1 1 d . . . . .
H17 H 0.0284 0.9212 0.5948 0.028 Uiso 1 1 calc R . . . .
C18 C 0.23629(10) 0.99622(11) 0.42768(11) 0.0238(3) Uani 1 1 d . . . . .
H18 H 0.2786 1.0557 0.4412 0.029 Uiso 1 1 calc R . . . .
C19 C -0.02908(10) 0.79011(12) 0.51927(11) 0.0236(3) Uani 1 1 d . . . . .
H19 H -0.0852 0.7907 0.5518 0.028 Uiso 1 1 calc R . . . .
C20 C 0.17680(9) 0.45886(10) 0.28664(10) 0.0183(3) Uani 1 1 d . . . . .
C21 C 0.29996(10) 0.89949(11) 0.17191(11) 0.0228(3) Uani 1 1 d . . . . .
H21 H 0.3409 0.9189 0.1222 0.027 Uiso 1 1 calc R . . . .
C22 C -0.01338(9) 0.70394(11) 0.44946(10) 0.0204(3) Uani 1 1 d . . . . .
C23 C 0.52297(11) 0.88316(12) 0.39828(12) 0.0269(3) Uani 1 1 d . . . . .
H23A H 0.4651 0.9203 0.4121 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.5211 0.8701 0.3233 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.5775 0.9289 0.4224 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.64895(10) 0.68490(13) 0.45642(13) 0.0276(3) Uani 1 1 d . . . . .
H24A H 0.6998 0.7312 0.4898 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.6563 0.6759 0.3826 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.6517 0.6133 0.4904 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.51571(11) 0.77410(12) 0.60760(11) 0.0269(3) Uani 1 1 d . . . . .
H25A H 0.5673 0.8193 0.6410 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.5153 0.7040 0.6439 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.4556 0.8115 0.6109 0.040 Uiso 1 1 calc GR . . . .
C26 C -0.06384(10) 0.53140(12) 0.36832(11) 0.0245(3) Uani 1 1 d . . . . .
H26 H -0.1115 0.4787 0.3491 0.029 Uiso 1 1 calc R . . . .
C27 C -0.07985(10) 0.61829(13) 0.42974(12) 0.0255(3) Uani 1 1 d . . . . .
H27 H -0.1370 0.6215 0.4601 0.031 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
S1 C12 1.7504(14) . ?
S1 C20 1.7247(14) . ?
S2 C7 1.7424(13) . ?
S2 C13 1.7158(14) . ?
S3 C13 1.7373(13) . ?
S3 C20 1.7337(13) . ?
Si1 C7 1.8718(14) . ?
Si1 C23 1.8639(15) . ?
Si1 C24 1.8674(15) . ?
Si1 C25 1.8639(15) . ?
C1 C2 1.4288(18) . ?
C1 C3 1.4468(18) . ?
C1 C13 1.3894(17) . ?
C2 C7 1.3743(18) . ?
C3 C4 1.4502(17) . ?
C3 C20 1.3850(18) . ?
C4 C9 1.4351(17) . ?
C4 C12 1.4038(18) . ?
C5 C10 1.4123(18) . ?
C5 C16 1.3746(17) . ?
C6 C10 1.4244(18) . ?
C6 C14 1.4169(19) . ?
C6 C18 1.4299(19) . ?
C8 C9 1.4477(18) . ?
C8 C10 1.4550(17) . ?
C8 C11 1.4103(18) . ?
C9 C22 1.4300(17) . ?
C11 C15 1.429(2) . ?
C11 C17 1.4278(19) . ?
C12 C26 1.4083(19) . ?
C14 C21 1.368(2) . ?
C15 C18 1.353(2) . ?
C16 C21 1.4060(19) . ?
C17 C19 1.355(2) . ?
C19 C22 1.4251(19) . ?
C22 C27 1.419(2) . ?
C26 C27 1.365(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
C20 S1 C12 89.41(6) . . ?
C13 S2 C7 91.73(6) . . ?
C20 S3 C13 88.92(6) . . ?
C23 Si1 C7 108.34(6) . . ?
C23 Si1 C24 110.42(7) . . ?
C24 Si1 C7 108.83(6) . . ?
C25 Si1 C7 108.44(6) . . ?
C25 Si1 C23 108.91(7) . . ?
C25 Si1 C24 111.82(7) . . ?
C2 C1 C3 138.17(11) . . ?
C13 C1 C2 110.55(11) . . ?
C13 C1 C3 111.13(11) . . ?
C7 C2 C1 114.27(11) . . ?
C1 C3 C4 138.25(12) . . ?
C20 C3 C1 110.39(11) . . ?
C20 C3 C4 111.10(11) . . ?
C9 C4 C3 131.03(12) . . ?
C12 C4 C3 110.48(11) . . ?
C12 C4 C9 118.33(12) . . ?
C16 C5 C10 121.58(12) . . ?
C10 C6 C18 119.55(12) . . ?
C14 C6 C10 119.61(12) . . ?
C14 C6 C18 120.82(12) . . ?
S2 C7 Si1 122.21(7) . . ?
C2 C7 S2 110.55(10) . . ?
C2 C7 Si1 127.23(10) . . ?
C9 C8 C10 123.87(11) . . ?
C11 C8 C9 118.13(11) . . ?
C11 C8 C10 117.70(12) . . ?
C4 C9 C8 125.91(11) . . ?
C22 C9 C4 116.42(12) . . ?
C22 C9 C8 117.67(12) . . ?
C5 C10 C6 117.42(11) . . ?
C5 C10 C8 123.13(12) . . ?
C6 C10 C8 119.24(11) . . ?
C8 C11 C15 120.03(12) . . ?
C8 C11 C17 120.01(13) . . ?
C17 C11 C15 119.87(12) . . ?
C4 C12 S1 113.53(10) . . ?
C4 C12 C26 122.99(13) . . ?
C26 C12 S1 123.22(11) . . ?
S2 C13 S3 132.54(8) . . ?
C1 C13 S2 112.90(10) . . ?
C1 C13 S3 114.36(10) . . ?
C21 C14 C6 121.15(12) . . ?
C18 C15 C11 121.29(12) . . ?
C5 C16 C21 120.58(12) . . ?
C19 C17 C11 120.32(13) . . ?
C15 C18 C6 120.42(13) . . ?
C17 C19 C22 121.03(12) . . ?
S1 C20 S3 129.78(8) . . ?
C3 C20 S1 114.99(10) . . ?
C3 C20 S3 115.09(10) . . ?
C14 C21 C16 119.40(12) . . ?
C19 C22 C9 119.09(13) . . ?
C27 C22 C9 120.28(12) . . ?
C27 C22 C19 120.62(12) . . ?
C27 C26 C12 117.54(13) . . ?
C26 C27 C22 121.78(13) . . ?


_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_TB[6]H
_database_code_depnum_ccdc_archive 'CCDC 2225687'
loop_
_audit_author_name
_audit_author_address
'Sheng Zhang'
;Henan University
China
;
_audit_update_record             
;
2022-12-11 deposited with the CCDC.	2023-12-08 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_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         'C23 H18 S3 Si'
_chemical_formula_sum            'C23 H18 S3 Si'
_chemical_formula_weight         418.64
_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 0.0033 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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.1138(8)
_cell_length_b                   7.7627(2)
_cell_length_c                   24.2285(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3971.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.559
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1514 before and 0.0988 after correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4925
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.038
_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)+(0.0667P)²+1.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C19(H19) 
2.b Idealised Me refined as rotating group: 
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.44787(2) 0.65259(6) 0.29774(2) 0.02674(14) Uani 1 1 d . . . . .
S2 S 0.56734(3) 0.65075(6) 0.22061(2) 0.02802(14) Uani 1 1 d . . . . .
S3 S 0.70721(2) 0.52403(6) 0.22620(2) 0.02874(14) Uani 1 1 d . . . . .
Si1 Si 0.38761(3) 0.53249(7) 0.40868(2) 0.02597(15) Uani 1 1 d . . . . .
C1 C 0.53833(10) 0.0083(3) 0.39432(10) 0.0299(5) Uani 1 1 d . . . . .
H1 H 0.500401 -0.022728 0.375726 0.036 Uiso 1 1 calc R . . . .
C2 C 0.55096(11) -0.0595(3) 0.44669(10) 0.0342(5) Uani 1 1 d . . . . .
H2 H 0.520977 -0.132109 0.464387 0.041 Uiso 1 1 calc R . . . .
C3 C 0.60688(11) -0.0200(3) 0.47211(9) 0.0329(5) Uani 1 1 d . . . . .
H3 H 0.615289 -0.065497 0.507762 0.040 Uiso 1 1 calc R . . . .
C4 C 0.65224(10) 0.0862(2) 0.44677(8) 0.0268(4) Uani 1 1 d . . . . .
C5 C 0.71529(11) 0.1009(3) 0.46857(10) 0.0330(5) Uani 1 1 d . . . . .
H5 H 0.724222 0.060884 0.504805 0.040 Uiso 1 1 calc R . . . .
C6 C 0.76182(10) 0.1711(2) 0.43786(10) 0.0325(5) Uani 1 1 d . . . . .
H6 H 0.804094 0.167950 0.451263 0.039 Uiso 1 1 calc R . . . .
C7 C 0.74937(9) 0.2500(2) 0.38571(9) 0.0270(4) Uani 1 1 d . . . . .
C8 C 0.80038(9) 0.3069(3) 0.35213(10) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.842603 0.293182 0.364952 0.037 Uiso 1 1 calc R . . . .
C9 C 0.79007(9) 0.3805(3) 0.30204(10) 0.0310(5) Uani 1 1 d . . . . .
H9 H 0.824344 0.407843 0.278197 0.037 Uiso 1 1 calc R . . . .
C10 C 0.72728(10) 0.4150(2) 0.28659(9) 0.0257(4) Uani 1 1 d . . . . .
C11 C 0.67469(9) 0.3723(2) 0.31977(8) 0.0220(4) Uani 1 1 d . . . . .
C12 C 0.68568(9) 0.2680(2) 0.36750(8) 0.0228(4) Uani 1 1 d . . . . .
C13 C 0.63777(9) 0.1660(2) 0.39542(8) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.58044(9) 0.1198(2) 0.36942(9) 0.0240(4) Uani 1 1 d . . . . .
H14 H 0.570666 0.166324 0.334161 0.029 Uiso 1 1 calc R . . . .
C15 C 0.61775(9) 0.4542(2) 0.29800(8) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.62984(10) 0.5340(2) 0.24805(8) 0.0246(4) Uani 1 1 d . . . . .
C17 C 0.55421(9) 0.4948(2) 0.31667(8) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.52250(10) 0.5942(2) 0.27762(8) 0.0242(4) Uani 1 1 d . . . . .
C19 C 0.51565(9) 0.4721(2) 0.36483(8) 0.0210(4) Uani 1 1 d . . . . .
H19 H 0.529506 0.411146 0.396605 0.025 Uiso 1 1 calc R . . . .
C20 C 0.45667(9) 0.5469(2) 0.36081(8) 0.0232(4) Uani 1 1 d . . . . .
C21 C 0.41504(10) 0.5341(3) 0.48175(9) 0.0315(5) Uani 1 1 d . . . . .
H21A H 0.442463 0.434371 0.488348 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.378306 0.528547 0.506416 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.438763 0.640274 0.488933 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.34437(12) 0.3268(4) 0.39473(11) 0.0465(7) Uani 1 1 d . . . . .
H22A H 0.324644 0.332342 0.358156 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.311549 0.309988 0.422819 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.374249 0.230256 0.395897 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.33508(13) 0.7190(4) 0.39508(11) 0.0527(7) Uani 1 1 d . . . . .
H23A H 0.358711 0.826159 0.400796 0.079 Uiso 1 1 calc GR . . . .
H23B H 0.298869 0.715342 0.420359 0.079 Uiso 1 1 calc GR . . . .
H23C H 0.319876 0.714044 0.356896 0.079 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
S1 C18 1.711(2) . ?
S1 C20 1.744(2) . ?
S2 C16 1.733(2) . ?
S2 C18 1.731(2) . ?
S3 C10 1.743(2) . ?
S3 C16 1.719(2) . ?
Si1 C20 1.866(2) . ?
Si1 C21 1.863(2) . ?
Si1 C22 1.870(2) . ?
Si1 C23 1.853(2) . ?
C1 C2 1.399(3) . ?
C1 C14 1.380(3) . ?
C2 C3 1.366(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.437(3) . ?
C4 C13 1.423(3) . ?
C5 C6 1.347(3) . ?
C6 C7 1.429(3) . ?
C7 C8 1.420(3) . ?
C7 C12 1.422(3) . ?
C8 C9 1.359(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.410(3) . ?
C11 C12 1.431(3) . ?
C11 C15 1.459(3) . ?
C12 C13 1.452(3) . ?
C13 C14 1.411(3) . ?
C15 C16 1.383(3) . ?
C15 C17 1.450(3) . ?
C17 C18 1.393(3) . ?
C17 C19 1.434(3) . ?
C19 C20 1.377(3) . ?

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
C18 S1 C20 91.54(9) . . ?
C18 S2 C16 88.73(10) . . ?
C16 S3 C10 89.68(10) . . ?
C20 Si1 C22 108.68(10) . . ?
C21 Si1 C20 110.33(10) . . ?
C21 Si1 C22 109.23(11) . . ?
C23 Si1 C20 108.07(11) . . ?
C23 Si1 C21 110.47(12) . . ?
C23 Si1 C22 110.03(14) . . ?
C14 C1 C2 120.6(2) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C3 C4 121.6(2) . . ?
C3 C4 C5 121.16(19) . . ?
C3 C4 C13 119.41(19) . . ?
C13 C4 C5 119.1(2) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C7 121.84(19) . . ?
C8 C7 C6 120.03(19) . . ?
C8 C7 C12 120.6(2) . . ?
C12 C7 C6 119.38(19) . . ?
C9 C8 C7 121.39(19) . . ?
C8 C9 C10 118.0(2) . . ?
C9 C10 S3 123.11(17) . . ?
C9 C10 C11 123.2(2) . . ?
C11 C10 S3 113.65(16) . . ?
C10 C11 C12 117.77(18) . . ?
C10 C11 C15 109.89(18) . . ?
C12 C11 C15 132.29(17) . . ?
C7 C12 C11 117.38(18) . . ?
C7 C12 C13 117.43(18) . . ?
C11 C12 C13 124.90(17) . . ?
C4 C13 C12 119.67(18) . . ?
C14 C13 C4 117.66(18) . . ?
C14 C13 C12 121.89(18) . . ?
C1 C14 C13 121.12(19) . . ?
C16 C15 C11 111.08(17) . . ?
C16 C15 C17 110.27(17) . . ?
C17 C15 C11 138.08(17) . . ?
S3 C16 S2 128.98(12) . . ?
C15 C16 S2 115.42(15) . . ?
C15 C16 S3 115.12(15) . . ?
C18 C17 C15 110.68(17) . . ?
C18 C17 C19 110.35(17) . . ?
C19 C17 C15 138.82(18) . . ?
S1 C18 S2 131.61(12) . . ?
C17 C18 S1 113.33(15) . . ?
C17 C18 S2 114.82(15) . . ?
C20 C19 C17 113.84(17) . . ?
S1 C20 Si1 119.30(11) . . ?
C19 C20 S1 110.89(15) . . ?
C19 C20 Si1 129.57(15) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
