# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2158361'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_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 H12 S7 Si'
_chemical_formula_sum            'C19 H12 S7 Si'
_chemical_formula_weight         492.80
_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                   15.2026(7)
_cell_length_b                   10.9247(5)
_cell_length_c                   12.3831(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.791(2)
_cell_angle_gamma                90
_cell_volume                     2042.20(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0983 before and 0.0563 after correction. The Ratio of minimum to maximum transmission is 0.9252. 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    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26055
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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                4399
_reflns_number_total             5058
_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         0.469
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.068
_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)+(0.0422P)²+1.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0876
_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(H1), C15(H3), C16(H2)
2.b Idealised Me refined as rotating group:
 C17(H4,H5,H6), C18(H9,H8,H7), C19(H11,H10,H12)
;
_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 0.88556(3) 0.30241(5) 0.09348(4) 0.03115(12) Uani 1 1 d . . . . .
S2 S 0.73080(3) 0.49121(5) 0.02439(4) 0.03045(12) Uani 1 1 d . . . . .
S3 S 0.55660(3) 0.57710(4) 0.11552(4) 0.02525(11) Uani 1 1 d . . . . .
S4 S 0.57187(3) 0.33359(4) 0.37985(4) 0.02132(10) Uani 1 1 d . . . . .
S5 S 0.36482(3) 0.58196(4) 0.28992(4) 0.02594(11) Uani 1 1 d . . . . .
S6 S 0.24172(3) 0.50088(5) 0.46455(4) 0.02836(12) Uani 1 1 d . . . . .
S7 S 0.40797(3) 0.22995(5) 0.61356(4) 0.02619(11) Uani 1 1 d . . . . .
Si1 Si 0.96569(4) 0.11118(5) 0.26919(5) 0.02824(13) Uani 1 1 d . . . . .
C1 C 0.87899(12) 0.22419(19) 0.21501(16) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.80502(11) 0.25981(17) 0.25992(15) 0.0217(4) Uani 1 1 d . . . . .
H1 H 0.790145 0.228182 0.326887 0.026 Uiso 1 1 calc R . . . .
C3 C 0.78960(12) 0.38170(19) 0.10532(16) 0.0268(4) Uani 1 1 d . . . . .
C4 C 0.75215(12) 0.34856(17) 0.19748(15) 0.0227(4) Uani 1 1 d . . . . .
C5 C 0.65244(12) 0.49182(18) 0.11538(15) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.66985(12) 0.41213(17) 0.20231(15) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.53516(12) 0.50212(17) 0.23286(15) 0.0219(4) Uani 1 1 d . . . . .
C8 C 0.59967(12) 0.41721(17) 0.26910(15) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.46280(12) 0.50025(17) 0.29457(15) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.47212(12) 0.41286(16) 0.37648(15) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.39748(12) 0.40798(17) 0.43654(14) 0.0210(3) Uani 1 1 d . . . . .
C12 C 0.33491(12) 0.49488(18) 0.39650(15) 0.0238(4) Uani 1 1 d . . . . .
C13 C 0.36725(12) 0.34411(17) 0.52578(15) 0.0229(4) Uani 1 1 d . . . . .
C14 C 0.28534(12) 0.38356(19) 0.55001(16) 0.0261(4) Uani 1 1 d . . . . .
C15 C 0.25535(13) 0.3223(2) 0.64117(16) 0.0302(4) Uani 1 1 d . . . . .
H3 H 0.200948 0.338588 0.669060 0.036 Uiso 1 1 calc R . . . .
C16 C 0.31490(14) 0.2388(2) 0.68151(16) 0.0308(4) Uani 1 1 d . . . . .
H2 H 0.306781 0.188612 0.742221 0.037 Uiso 1 1 calc R . . . .
C17 C 0.90703(15) -0.0061(2) 0.3424(2) 0.0403(5) Uani 1 1 d . . . . .
H4 H 0.859175 -0.042197 0.292562 0.061 Uiso 1 1 calc GR . . . .
H5 H 0.882107 0.032377 0.403556 0.061 Uiso 1 1 calc GR . . . .
H6 H 0.948865 -0.070252 0.369881 0.061 Uiso 1 1 calc GR . . . .
C18 C 1.05256(15) 0.1901(2) 0.3626(2) 0.0413(5) Uani 1 1 d . . . . .
H9 H 1.080375 0.254013 0.322665 0.062 Uiso 1 1 calc GR . . . .
H8 H 1.097526 0.130602 0.391567 0.062 Uiso 1 1 calc GR . . . .
H7 H 1.025521 0.227211 0.422734 0.062 Uiso 1 1 calc GR . . . .
C19 C 1.01519(15) 0.0437(2) 0.15291(19) 0.0387(5) Uani 1 1 d . . . . .
H11 H 0.969625 -0.001366 0.106316 0.058 Uiso 1 1 calc GR . . . .
H10 H 1.063033 -0.012374 0.180214 0.058 Uiso 1 1 calc GR . . . .
H12 H 1.039057 0.109146 0.110749 0.058 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 C1 1.744(2) . ?
S1 C3 1.718(2) . ?
S2 C3 1.739(2) . ?
S2 C5 1.7338(19) . ?
S3 C5 1.7297(19) . ?
S3 C7 1.7323(19) . ?
S4 C8 1.7409(18) . ?
S4 C10 1.7426(18) . ?
S5 C9 1.7316(18) . ?
S5 C12 1.7308(19) . ?
S6 C12 1.7331(19) . ?
S6 C14 1.743(2) . ?
S7 C13 1.7207(19) . ?
S7 C16 1.732(2) . ?
Si1 C1 1.871(2) . ?
Si1 C17 1.857(2) . ?
Si1 C18 1.861(2) . ?
Si1 C19 1.855(2) . ?
C1 C2 1.369(3) . ?
C2 C4 1.427(3) . ?
C3 C4 1.382(3) . ?
C4 C6 1.438(2) . ?
C5 C6 1.385(3) . ?
C6 C8 1.426(2) . ?
C7 C8 1.385(3) . ?
C7 C9 1.412(2) . ?
C9 C10 1.388(3) . ?
C10 C11 1.429(2) . ?
C11 C12 1.393(3) . ?
C11 C13 1.428(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.432(3) . ?
C15 C16 1.340(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
C3 S1 C1 92.15(9) . . ?
C5 S2 C3 88.51(9) . . ?
C5 S3 C7 89.32(9) . . ?
C8 S4 C10 90.68(9) . . ?
C12 S5 C9 89.65(9) . . ?
C12 S6 C14 89.61(9) . . ?
C13 S7 C16 90.75(10) . . ?
C17 Si1 C1 105.76(10) . . ?
C17 Si1 C18 111.24(12) . . ?
C18 Si1 C1 109.58(10) . . ?
C19 Si1 C1 108.49(10) . . ?
C19 Si1 C17 111.55(12) . . ?
C19 Si1 C18 110.08(11) . . ?
S1 C1 Si1 121.53(11) . . ?
C2 C1 S1 110.18(15) . . ?
C2 C1 Si1 128.28(15) . . ?
C1 C2 C4 114.21(17) . . ?
S1 C3 S2 132.98(12) . . ?
C4 C3 S1 112.04(15) . . ?
C4 C3 S2 114.97(14) . . ?
C2 C4 C6 137.93(17) . . ?
C3 C4 C2 111.38(16) . . ?
C3 C4 C6 110.68(17) . . ?
S3 C5 S2 130.26(12) . . ?
C6 C5 S2 114.82(14) . . ?
C6 C5 S3 114.92(14) . . ?
C5 C6 C4 110.99(16) . . ?
C5 C6 C8 109.80(16) . . ?
C8 C6 C4 139.20(17) . . ?
C8 C7 S3 113.08(14) . . ?
C8 C7 C9 112.46(16) . . ?
C9 C7 S3 134.17(15) . . ?
C6 C8 S4 134.77(14) . . ?
C7 C8 S4 112.21(14) . . ?
C7 C8 C6 112.81(16) . . ?
C7 C9 S5 134.17(15) . . ?
C10 C9 S5 113.08(14) . . ?
C10 C9 C7 112.75(16) . . ?
C9 C10 S4 111.89(13) . . ?
C9 C10 C11 112.78(16) . . ?
C11 C10 S4 135.33(14) . . ?
C12 C11 C10 109.88(16) . . ?
C12 C11 C13 109.86(16) . . ?
C13 C11 C10 140.24(17) . . ?
S5 C12 S6 130.81(11) . . ?
C11 C12 S5 114.58(14) . . ?
C11 C12 S6 114.57(14) . . ?
C11 C13 S7 135.92(14) . . ?
C14 C13 S7 110.76(14) . . ?
C14 C13 C11 113.32(17) . . ?
C13 C14 S6 112.64(14) . . ?
C13 C14 C15 113.82(18) . . ?
C15 C14 S6 133.51(15) . . ?
C16 C15 C14 110.37(17) . . ?
C15 C16 S7 114.29(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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2158362'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-25
_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 H12 S7 Si'
_chemical_formula_sum            'C19 H12 S7 Si'
_chemical_formula_weight         492.80
_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                   20.2064(6)
_cell_length_b                   9.8434(2)
_cell_length_c                   10.4751(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.4680(10)
_cell_angle_gamma                90
_cell_volume                     2034.36(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7844
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.284
_cell_measurement_theta_min      2.872
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1365 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.8061. 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    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                4164
_reflns_number_total             5026
_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         0.588
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.035
_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)+(0.0403P)²+1.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0960
_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:
 C16(H16), C3(H3), C1(H1)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
S4 S 0.40952(3) 0.53959(6) 0.69155(5) 0.01846(12) Uani 1 1 d . . . . .
S5 S 0.31302(3) 0.73159(6) 0.34156(5) 0.01977(13) Uani 1 1 d . . . . .
S2 S 0.65517(3) 0.72491(6) 0.59375(6) 0.02400(14) Uani 1 1 d . . . . .
S7 S 0.08911(3) 0.55161(6) 0.57424(6) 0.02328(14) Uani 1 1 d . . . . .
S3 S 0.50582(3) 0.75743(6) 0.43743(6) 0.02110(13) Uani 1 1 d . . . . .
S6 S 0.16353(3) 0.68094(6) 0.36743(6) 0.02285(13) Uani 1 1 d . . . . .
S1 S 0.69520(3) 0.47854(6) 0.93673(6) 0.02556(14) Uani 1 1 d . . . . .
Si1 Si 0.10346(3) 0.38754(7) 0.83519(7) 0.02508(16) Uani 1 1 d . . . . .
C12 C 0.27417(10) 0.6003(2) 0.5326(2) 0.0165(4) Uani 1 1 d . . . . .
C10 C 0.37379(11) 0.6707(2) 0.4716(2) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.44530(11) 0.6769(2) 0.5052(2) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.21848(10) 0.5592(2) 0.5895(2) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.47246(11) 0.6104(2) 0.6208(2) 0.0173(4) Uani 1 1 d . . . . .
C16 C 0.20868(11) 0.4878(2) 0.7023(2) 0.0189(4) Uani 1 1 d . . . . .
H16 H 0.244930 0.452190 0.766848 0.023 Uiso 1 1 calc R . . . .
C6 C 0.54471(11) 0.6218(2) 0.6569(2) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.34654(10) 0.6017(2) 0.5639(2) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.14128(11) 0.4752(2) 0.7087(2) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.66422(11) 0.6241(2) 0.7339(2) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.61027(12) 0.4921(2) 0.8657(2) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.574886 0.448932 0.897202 0.025 Uiso 1 1 calc R . . . .
C4 C 0.60081(11) 0.5739(2) 0.7572(2) 0.0188(4) Uani 1 1 d . . . . .
C11 C 0.25078(11) 0.6660(2) 0.4142(2) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.56776(11) 0.7006(2) 0.5662(2) 0.0202(4) Uani 1 1 d . . . . .
C1 C 0.71983(12) 0.5809(2) 0.8242(2) 0.0245(5) Uani 1 1 d . . . . .
H1 H 0.765395 0.604544 0.824003 0.029 Uiso 1 1 calc R . . . .
C13 C 0.15713(11) 0.5994(2) 0.5111(2) 0.0197(4) Uani 1 1 d . . . . .
C19 C 0.15689(15) 0.2380(3) 0.8956(3) 0.0367(6) Uani 1 1 d . . . . .
H19A H 0.204322 0.266435 0.922806 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.152673 0.170433 0.825545 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.141911 0.198050 0.970248 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.09944(16) 0.5017(3) 0.9749(3) 0.0395(7) Uani 1 1 d . . . . .
H17A H 0.083827 0.450082 1.042799 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.067774 0.576205 0.944573 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.144591 0.538919 1.010895 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.01587(15) 0.3361(4) 0.7547(3) 0.0527(9) Uani 1 1 d . . . . .
H18A H 0.017344 0.277482 0.679702 0.079 Uiso 1 1 calc GR . . . .
H18B H -0.011139 0.417201 0.724621 0.079 Uiso 1 1 calc GR . . . .
H18C H -0.004765 0.286426 0.817244 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
S4 C8 1.749(2) . ?
S4 C9 1.745(2) . ?
S5 C10 1.732(2) . ?
S5 C11 1.730(2) . ?
S2 C2 1.749(2) . ?
S2 C5 1.744(2) . ?
S7 C15 1.738(2) . ?
S7 C13 1.715(2) . ?
S3 C7 1.733(2) . ?
S3 C5 1.723(2) . ?
S6 C11 1.731(2) . ?
S6 C13 1.735(2) . ?
S1 C3 1.722(2) . ?
S1 C1 1.705(3) . ?
Si1 C15 1.877(2) . ?
Si1 C19 1.854(3) . ?
Si1 C17 1.861(3) . ?
Si1 C18 1.859(3) . ?
C12 C14 1.441(3) . ?
C12 C9 1.428(3) . ?
C12 C11 1.388(3) . ?
C10 C7 1.413(3) . ?
C10 C9 1.389(3) . ?
C7 C8 1.382(3) . ?
C14 C16 1.424(3) . ?
C14 C13 1.389(3) . ?
C8 C6 1.431(3) . ?
C16 C15 1.384(3) . ?
C6 C4 1.449(3) . ?
C6 C5 1.382(3) . ?
C2 C4 1.442(3) . ?
C2 C1 1.370(3) . ?
C3 C4 1.372(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
C9 S4 C8 90.71(10) . . ?
C11 S5 C10 89.09(10) . . ?
C5 S2 C2 88.84(11) . . ?
C13 S7 C15 92.00(11) . . ?
C5 S3 C7 89.33(11) . . ?
C11 S6 C13 88.69(10) . . ?
C1 S1 C3 93.88(11) . . ?
C19 Si1 C15 108.07(12) . . ?
C19 Si1 C17 109.41(14) . . ?
C19 Si1 C18 111.45(15) . . ?
C17 Si1 C15 111.78(12) . . ?
C18 Si1 C15 107.34(13) . . ?
C18 Si1 C17 108.81(16) . . ?
C9 C12 C14 139.5(2) . . ?
C11 C12 C14 110.79(19) . . ?
C11 C12 C9 109.56(18) . . ?
C7 C10 S5 133.97(17) . . ?
C9 C10 S5 113.35(16) . . ?
C9 C10 C7 112.68(19) . . ?
C10 C7 S3 133.77(17) . . ?
C8 C7 S3 113.20(16) . . ?
C8 C7 C10 112.91(19) . . ?
C16 C14 C12 138.0(2) . . ?
C13 C14 C12 110.62(19) . . ?
C13 C14 C16 111.42(19) . . ?
C7 C8 S4 111.87(16) . . ?
C7 C8 C6 112.54(19) . . ?
C6 C8 S4 135.50(17) . . ?
C15 C16 C14 113.50(19) . . ?
C8 C6 C4 139.4(2) . . ?
C5 C6 C8 109.80(19) . . ?
C5 C6 C4 110.75(19) . . ?
C12 C9 S4 135.53(17) . . ?
C10 C9 S4 111.80(16) . . ?
C10 C9 C12 112.66(19) . . ?
S7 C15 Si1 120.20(12) . . ?
C16 C15 S7 110.69(16) . . ?
C16 C15 Si1 129.09(17) . . ?
C4 C2 S2 113.62(17) . . ?
C1 C2 S2 132.59(19) . . ?
C1 C2 C4 113.8(2) . . ?
C4 C3 S1 110.55(17) . . ?
C2 C4 C6 110.50(19) . . ?
C3 C4 C6 137.7(2) . . ?
C3 C4 C2 111.8(2) . . ?
S5 C11 S6 129.53(13) . . ?
C12 C11 S5 115.30(16) . . ?
C12 C11 S6 114.97(16) . . ?
S3 C5 S2 128.58(14) . . ?
C6 C5 S2 116.29(17) . . ?
C6 C5 S3 115.10(16) . . ?
C2 C1 S1 110.00(18) . . ?
S7 C13 S6 132.66(14) . . ?
C14 C13 S7 112.39(17) . . ?
C14 C13 S6 114.89(16) . . ?

_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2158363'
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2019-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 S7 Si'
_chemical_formula_sum            'C19 H12 S7 Si'
_chemical_formula_weight         492.80
_chemical_absolute_configuration ?
_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           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   7.0326(3)
_cell_length_b                   30.5918(13)
_cell_length_c                   10.3680(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2230.57(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.273
_cell_measurement_theta_min      3.501
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1644 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.6812.
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    1.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5150
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.338
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                2257
_reflns_number_total             2278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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         0.398
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0620
_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. Uiso/Uaniso restraints and constraints
Uanis(S4) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: H18A(0.5) H18B(0.5) H18C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C15(H15)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
C1 C 0.7500 0.72478(12) 0.4367(5) 0.0259(9) Uani 1 2 d S T P . .
H1 H 0.7500 0.7544 0.4637 0.031 Uiso 1 2 calc RS T P . .
C2 C 0.7500 0.69020(12) 0.5170(4) 0.0215(9) Uani 1 2 d S T P . .
C3 C 0.7500 0.64863(12) 0.4498(4) 0.0198(9) Uani 1 2 d S T P . .
C4 C 0.7500 0.65344(11) 0.3203(5) 0.0212(8) Uani 1 2 d S T P . .
H4 H 0.7500 0.6300 0.2602 0.025 Uiso 1 2 calc RS T P . .
C5 C 0.7500 0.62764(10) 0.6670(4) 0.0187(9) Uani 1 2 d S T P . .
C6 C 0.7500 0.61318(11) 0.5403(4) 0.0155(7) Uani 1 2 d S T P . .
C7 C 0.7500 0.56652(11) 0.5374(4) 0.0158(8) Uani 1 2 d S T P . .
C8 C 0.7500 0.54747(11) 0.6582(4) 0.0172(8) Uani 1 2 d S T P . .
C9 C 0.7500 0.50117(11) 0.6501(4) 0.0154(7) Uani 1 2 d S T P . .
C10 C 0.7500 0.48653(11) 0.5249(4) 0.0157(7) Uani 1 2 d S T P . .
C11 C 0.7500 0.43984(12) 0.5145(4) 0.0161(8) Uani 1 2 d S T P . .
C12 C 0.7500 0.42100(12) 0.6354(4) 0.0174(7) Uani 1 2 d S T P . .
C13 C 0.7500 0.40738(11) 0.4165(4) 0.0167(7) Uani 1 2 d S T P . .
C14 C 0.7500 0.36502(11) 0.4644(4) 0.0158(7) Uani 1 2 d S T P . .
C15 C 0.7500 0.33263(11) 0.3657(4) 0.0195(8) Uani 1 2 d S T P . .
H15 H 0.7500 0.3021 0.3822 0.023 Uiso 1 2 calc RS T P . .
C16 C 0.7500 0.35024(11) 0.2450(4) 0.0191(8) Uani 1 2 d S T P . .
C17 C 0.5389(5) 0.33817(10) -0.0082(3) 0.0377(7) Uani 1 1 d . . . . .
H17A H 0.5439 0.3697 -0.0237 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.4231 0.3310 0.0400 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.5379 0.3227 -0.0909 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.7500 0.26122(14) 0.1193(5) 0.0388(12) Uani 1 2 d S T P . .
H18A H 0.8000 0.2456 0.0440 0.058 Uiso 0.5 1 calc GR . . A -1
H18B H 0.6198 0.2514 0.1367 0.058 Uiso 0.5 1 calc GR . . A -1
H18C H 0.8302 0.2551 0.1944 0.058 Uiso 0.5 1 calc GR . . A -1
S1 S 0.7500 0.70800(3) 0.27897(12) 0.0275(2) Uani 1 2 d S T P . .
S2 S 0.7500 0.68419(3) 0.68569(11) 0.0227(2) Uani 1 2 d S T P . .
S3 S 0.7500 0.58622(3) 0.78057(10) 0.0190(2) Uani 1 2 d S T P . .
S4 S 0.7500 0.52856(3) 0.41289(10) 0.0166(2) Uani 1 2 d S TU P . .
S5 S 0.7500 0.45825(3) 0.76188(10) 0.0180(2) Uani 1 2 d S T P . .
S6 S 0.7500 0.36412(3) 0.63294(10) 0.0184(2) Uani 1 2 d S T P . .
S7 S 0.7500 0.40715(3) 0.25115(10) 0.0244(2) Uani 1 2 d S T P . .
Si1 Si 0.7500 0.32124(4) 0.08642(12) 0.0224(3) Uani 1 2 d S T P . .


_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
C1 H1 0.9500 . ?
C1 C2 1.347(6) . ?
C1 S1 1.713(5) . ?
C2 C3 1.450(5) . ?
C2 S2 1.758(5) . ?
C3 C4 1.352(7) . ?
C3 C6 1.434(6) . ?
C4 H4 0.9500 . ?
C4 S1 1.723(4) . ?
C5 C6 1.386(6) . ?
C5 S2 1.741(3) . ?
C5 S3 1.730(4) . ?
C6 C7 1.428(5) . ?
C7 C8 1.381(6) . ?
C7 S4 1.737(4) . ?
C8 C9 1.419(5) . ?
C8 S3 1.736(4) . ?
C9 C10 1.374(6) . ?
C9 S5 1.751(4) . ?
C10 C11 1.432(4) . ?
C10 S4 1.732(4) . ?
C11 C12 1.380(6) . ?
C11 C13 1.420(5) . ?
C12 S5 1.737(4) . ?
C12 S6 1.740(4) . ?
C13 C14 1.388(5) . ?
C13 S7 1.715(5) . ?
C14 C15 1.425(6) . ?
C14 S6 1.747(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(6) . ?
C16 S7 1.742(3) . ?
C16 Si1 1.868(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 Si1 1.853(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 Si1 1.868(5) . ?
Si1 C17 1.853(4) 4_655 ?

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
C2 C1 H1 124.6 . . ?
C2 C1 S1 110.8(3) . . ?
S1 C1 H1 124.6 . . ?
C1 C2 C3 113.0(4) . . ?
C1 C2 S2 134.3(3) . . ?
C3 C2 S2 112.7(3) . . ?
C4 C3 C2 112.5(4) . . ?
C4 C3 C6 137.1(4) . . ?
C6 C3 C2 110.4(4) . . ?
C3 C4 H4 124.7 . . ?
C3 C4 S1 110.6(3) . . ?
S1 C4 H4 124.7 . . ?
C6 C5 S2 115.0(3) . . ?
C6 C5 S3 114.3(2) . . ?
S3 C5 S2 130.7(3) . . ?
C5 C6 C3 112.2(3) . . ?
C5 C6 C7 109.8(4) . . ?
C7 C6 C3 138.0(4) . . ?
C6 C7 S4 133.2(3) . . ?
C8 C7 C6 113.8(3) . . ?
C8 C7 S4 113.1(3) . . ?
C7 C8 C9 111.6(3) . . ?
C7 C8 S3 112.0(3) . . ?
C9 C8 S3 136.4(3) . . ?
C8 C9 S5 135.2(3) . . ?
C10 C9 C8 112.4(4) . . ?
C10 C9 S5 112.4(3) . . ?
C9 C10 C11 113.3(3) . . ?
C9 C10 S4 113.0(3) . . ?
C11 C10 S4 133.6(3) . . ?
C12 C11 C10 110.4(3) . . ?
C12 C11 C13 111.0(3) . . ?
C13 C11 C10 138.7(4) . . ?
C11 C12 S5 114.3(3) . . ?
C11 C12 S6 113.8(3) . . ?
S5 C12 S6 131.8(3) . . ?
C11 C13 S7 135.9(3) . . ?
C14 C13 C11 113.4(4) . . ?
C14 C13 S7 110.7(3) . . ?
C13 C14 C15 113.1(4) . . ?
C13 C14 S6 111.9(3) . . ?
C15 C14 S6 135.0(3) . . ?
C14 C15 H15 123.7 . . ?
C16 C15 C14 112.7(3) . . ?
C16 C15 H15 123.7 . . ?
C15 C16 S7 111.2(3) . . ?
C15 C16 Si1 128.4(3) . . ?
S7 C16 Si1 120.5(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
C1 S1 C4 93.0(2) . . ?
C5 S2 C2 89.6(2) . . ?
C5 S3 C8 90.15(19) . . ?
C10 S4 C7 89.89(19) . . ?
C12 S5 C9 89.56(19) . . ?
C12 S6 C14 89.94(19) . . ?
C13 S7 C16 92.34(19) . . ?
C17 Si1 C16 109.46(13) . . ?
C17 Si1 C16 109.45(13) 4_655 . ?
C17 Si1 C17 106.5(2) 4_655 . ?
C17 Si1 C18 111.79(12) . . ?
C17 Si1 C18 111.79(12) 4_655 . ?
C18 Si1 C16 107.8(2) . . ?

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
C1 C2 C3 C4 0.000(3) . . . . ?
C1 C2 C3 C6 180.000(2) . . . . ?
C1 C2 S2 C5 180.000(3) . . . . ?
C2 C1 S1 C4 0.000(2) . . . . ?
C2 C3 C4 S1 0.000(2) . . . . ?
C2 C3 C6 C5 0.000(3) . . . . ?
C2 C3 C6 C7 180.000(3) . . . . ?
C3 C2 S2 C5 0.000(2) . . . . ?
C3 C4 S1 C1 0.000(2) . . . . ?
C3 C6 C7 C8 180.000(3) . . . . ?
C3 C6 C7 S4 0.000(4) . . . . ?
C4 C3 C6 C5 180.000(3) . . . . ?
C4 C3 C6 C7 0.000(4) . . . . ?
C5 C6 C7 C8 0.000(3) . . . . ?
C5 C6 C7 S4 180.000(2) . . . . ?
C6 C3 C4 S1 180.000(3) . . . . ?
C6 C5 S2 C2 0.000(2) . . . . ?
C6 C5 S3 C8 0.000(2) . . . . ?
C6 C7 C8 C9 180.000(2) . . . . ?
C6 C7 C8 S3 0.000(2) . . . . ?
C6 C7 S4 C10 180.000(2) . . . . ?
C7 C8 C9 C10 0.000(2) . . . . ?
C7 C8 C9 S5 180.000(2) . . . . ?
C7 C8 S3 C5 0.000(2) . . . . ?
C8 C7 S4 C10 0.000(2) . . . . ?
C8 C9 C10 C11 180.000(2) . . . . ?
C8 C9 C10 S4 0.000(2) . . . . ?
C8 C9 S5 C12 180.000(2) . . . . ?
C9 C8 S3 C5 180.000(2) . . . . ?
C9 C10 C11 C12 0.000(2) . . . . ?
C9 C10 C11 C13 180.000(2) . . . . ?
C9 C10 S4 C7 0.000(2) . . . . ?
C10 C9 S5 C12 0.000(2) . . . . ?
C10 C11 C12 S5 0.000(1) . . . . ?
C10 C11 C12 S6 180.000(1) . . . . ?
C10 C11 C13 C14 180.000(2) . . . . ?
C10 C11 C13 S7 0.000(3) . . . . ?
C11 C10 S4 C7 180.000(2) . . . . ?
C11 C12 S5 C9 0.000(2) . . . . ?
C11 C12 S6 C14 0.000(2) . . . . ?
C11 C13 C14 C15 180.000(2) . . . . ?
C11 C13 C14 S6 0.000(1) . . . . ?
C11 C13 S7 C16 180.000(2) . . . . ?
C12 C11 C13 C14 0.000(2) . . . . ?
C12 C11 C13 S7 180.000(2) . . . . ?
C13 C11 C12 S5 180.000(1) . . . . ?
C13 C11 C12 S6 0.000(2) . . . . ?
C13 C14 C15 C16 0.000(2) . . . . ?
C13 C14 S6 C12 0.000(2) . . . . ?
C14 C13 S7 C16 0.000(1) . . . . ?
C14 C15 C16 S7 0.000(1) . . . . ?
C14 C15 C16 Si1 180.000(1) . . . . ?
C15 C14 S6 C12 180.000(1) . . . . ?
C15 C16 S7 C13 0.000(1) . . . . ?
C15 C16 Si1 C17 -121.82(12) . . . 4_655 ?
C15 C16 Si1 C17 121.82(12) . . . . ?
C15 C16 Si1 C18 0.000(1) . . . . ?
S1 C1 C2 C3 0.000(3) . . . . ?
S1 C1 C2 S2 180.000(2) . . . . ?
S2 C2 C3 C4 180.000(2) . . . . ?
S2 C2 C3 C6 0.000(3) . . . . ?
S2 C5 C6 C3 0.000(3) . . . . ?
S2 C5 C6 C7 180.000(2) . . . . ?
S2 C5 S3 C8 180.000(2) . . . . ?
S3 C5 C6 C3 180.000(2) . . . . ?
S3 C5 C6 C7 0.000(2) . . . . ?
S3 C5 S2 C2 180.000(2) . . . . ?
S3 C8 C9 C10 180.000(2) . . . . ?
S3 C8 C9 S5 0.000(3) . . . . ?
S4 C7 C8 C9 0.000(2) . . . . ?
S4 C7 C8 S3 180.000(1) . . . . ?
S4 C10 C11 C12 180.000(2) . . . . ?
S4 C10 C11 C13 0.000(3) . . . . ?
S5 C9 C10 C11 0.000(2) . . . . ?
S5 C9 C10 S4 180.000(1) . . . . ?
S5 C12 S6 C14 180.000(2) . . . . ?
S6 C12 S5 C9 180.000(2) . . . . ?
S6 C14 C15 C16 180.000(2) . . . . ?
S7 C13 C14 C15 0.000(1) . . . . ?
S7 C13 C14 S6 180.000(1) . . . . ?
S7 C16 Si1 C17 58.18(12) . . . 4_655 ?
S7 C16 Si1 C17 -58.18(12) . . . . ?
S7 C16 Si1 C18 180.000(1) . . . . ?
Si1 C16 S7 C13 180.000(1) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.122 0.000 0.572 139.1 38.1 ?
2 -0.165 0.500 0.072 139.1 38.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
