# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20201014_BBTSi
_database_code_depnum_ccdc_archive 'CCDC 2055734'
loop_
_audit_author_name
_audit_author_address
'Yousuke Ooyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 S2 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         494.88

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   17.6427(9)
_cell_length_b                   11.2395(6)
_cell_length_c                   14.1794(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.1210(10)
_cell_angle_gamma                90
_cell_volume                     2800.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17974
_cell_measurement_theta_min      2.1116
_cell_measurement_theta_max      28.8896
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064

_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered confocal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            32763
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             6739
_reflns_number_gt                5949
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0743
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_number_reflns         6739
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+1.8895P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.61306(7) 0.24701(11) 0.49214(9) 0.0158(2) Uani d . . . 1 . .
C C2 0.58385(7) 0.33953(11) 0.54478(8) 0.0148(2) Uani d . . . 1 . .
C C3 0.60933(7) 0.46009(11) 0.55146(9) 0.0175(2) Uani d . . . 1 . .
H H3 0.649284 0.486226 0.515802 0.021 Uiso calc U . R 1 . .
C C4 0.57608(7) 0.53742(11) 0.60919(9) 0.0184(2) Uani d . . . 1 . .
H H4 0.594407 0.616798 0.615034 0.022 Uiso calc U . R 1 . .
C C5 0.51436(7) 0.50157(11) 0.66097(9) 0.0163(2) Uani d . . . 1 . .
H H5 0.492287 0.558123 0.700133 0.02 Uiso calc U . R 1 . .
C C6 0.48580(7) 0.38810(11) 0.65609(8) 0.0139(2) Uani d . . . 1 . .
C C7 0.52179(6) 0.30315(11) 0.59871(8) 0.0139(2) Uani d . . . 1 . .
C C8 0.50587(7) 0.18288(11) 0.58734(9) 0.0163(2) Uani d . . . 1 . .
H H8 0.46756 0.141677 0.617257 0.02 Uiso calc U . R 1 . .
C C9 0.22056(7) 0.24822(11) 0.66221(8) 0.0145(2) Uani d . . . 1 . .
C C10 0.28480(7) 0.29163(10) 0.71690(8) 0.0139(2) Uani d . . . 1 . .
C C11 0.29032(7) 0.32281(11) 0.81487(8) 0.0163(2) Uani d . . . 1 . .
H H11 0.247992 0.311866 0.850936 0.02 Uiso calc U . R 1 . .
C C12 0.35660(7) 0.36831(11) 0.85621(8) 0.0174(2) Uani d . . . 1 . .
H H12 0.359937 0.389566 0.921298 0.021 Uiso calc U . R 1 . .
C C13 0.42122(7) 0.38478(11) 0.80388(9) 0.0168(2) Uani d . . . 1 . .
H H13 0.466737 0.415735 0.83547 0.02 Uiso calc U . R 1 . .
C C14 0.41980(7) 0.35746(10) 0.70964(8) 0.0138(2) Uani d . . . 1 . .
C C15 0.35007(7) 0.30964(10) 0.66388(8) 0.0133(2) Uani d . . . 1 . .
C C16 0.33386(7) 0.28177(11) 0.56901(8) 0.0155(2) Uani d . . . 1 . .
H H16 0.368945 0.288831 0.522238 0.019 Uiso calc U . R 1 . .
C C17 0.68036(8) 0.09419(14) 0.34557(11) 0.0294(3) Uani d . . . 1 . .
H H17A 0.631726 0.094359 0.30634 0.044 Uiso calc U . R 1 . .
H H17B 0.681177 0.028101 0.390725 0.044 Uiso calc U . R 1 . .
H H17C 0.722127 0.084758 0.305019 0.044 Uiso calc U . R 1 . .
C C18 0.68551(9) 0.36215(15) 0.32375(11) 0.0349(4) Uani d . . . 1 . .
H H18A 0.637215 0.356584 0.284118 0.052 Uiso calc U . R 1 . .
H H18B 0.727898 0.356383 0.283775 0.052 Uiso calc U . R 1 . .
H H18C 0.688062 0.438551 0.357189 0.052 Uiso calc U . R 1 . .
C C19 0.78738(7) 0.24093(12) 0.48491(10) 0.0229(3) Uani d . . . 1 . .
C C20 0.79444(9) 0.13169(15) 0.54998(11) 0.0323(3) Uani d . . . 1 . .
H H20A 0.843558 0.133749 0.588122 0.048 Uiso calc U . R 1 . .
H H20B 0.79109 0.059147 0.51149 0.048 Uiso calc U . R 1 . .
H H20C 0.753175 0.132403 0.591887 0.048 Uiso calc U . R 1 . .
C C21 0.79641(9) 0.35426(16) 0.54533(14) 0.0395(4) Uani d . . . 1 . .
H H21A 0.847391 0.356 0.578991 0.059 Uiso calc U . R 1 . .
H H21B 0.758107 0.354847 0.591305 0.059 Uiso calc U . R 1 . .
H H21C 0.789511 0.424271 0.504266 0.059 Uiso calc U . R 1 . .
C C22 0.85168(8) 0.23796(15) 0.41836(13) 0.0348(4) Uani d . . . 1 . .
H H22A 0.850496 0.311269 0.380843 0.052 Uiso calc U . R 1 . .
H H22B 0.844601 0.169286 0.375894 0.052 Uiso calc U . R 1 . .
H H22C 0.90087 0.231416 0.455967 0.052 Uiso calc U . R 1 . .
C C23 0.07855(8) 0.11046(13) 0.59797(10) 0.0262(3) Uani d . . . 1 . .
H H23A 0.080361 0.149254 0.536312 0.039 Uiso calc U . R 1 . .
H H23B 0.025471 0.094631 0.609185 0.039 Uiso calc U . R 1 . .
H H23C 0.106706 0.035273 0.598477 0.039 Uiso calc U . R 1 . .
C C24 0.12929(8) 0.13039(14) 0.80935(10) 0.0280(3) Uani d . . . 1 . .
H H24A 0.079684 0.095769 0.819489 0.042 Uiso calc U . R 1 . .
H H24B 0.14429 0.186607 0.860475 0.042 Uiso calc U . R 1 . .
H H24C 0.167358 0.066947 0.808961 0.042 Uiso calc U . R 1 . .
C C25 0.06314(7) 0.35025(12) 0.69904(9) 0.0205(3) Uani d . . . 1 . .
C C26 0.04897(9) 0.40478(14) 0.59982(11) 0.0317(3) Uani d . . . 1 . .
H H26A 0.01937 0.478175 0.603342 0.048 Uiso calc U . R 1 . .
H H26B 0.020658 0.348119 0.557573 0.048 Uiso calc U . R 1 . .
H H26C 0.097831 0.422859 0.575167 0.048 Uiso calc U . R 1 . .
C C27 -0.01356(8) 0.31725(14) 0.73594(12) 0.0304(3) Uani d . . . 1 . .
H H27A -0.004723 0.285191 0.800257 0.046 Uiso calc U . R 1 . .
H H27B -0.039159 0.257181 0.694335 0.046 Uiso calc U . R 1 . .
H H27C -0.045628 0.388376 0.736735 0.046 Uiso calc U . R 1 . .
C C28 0.10310(9) 0.44275(14) 0.76542(12) 0.0324(3) Uani d . . . 1 . .
H H28A 0.152603 0.46271 0.743312 0.049 Uiso calc U . R 1 . .
H H28B 0.110564 0.410094 0.829662 0.049 Uiso calc U . R 1 . .
H H28C 0.071689 0.51464 0.765766 0.049 Uiso calc U . R 1 . .
S S1 0.56404(2) 0.11943(3) 0.51284(2) 0.01688(7) Uani d . . . 1 . .
S S2 0.24282(2) 0.23330(3) 0.54772(2) 0.01626(7) Uani d . . . 1 . .
Si Si1 0.69193(2) 0.23821(3) 0.41171(3) 0.01720(8) Uani d . . . 1 . .
Si Si2 0.12267(2) 0.21021(3) 0.69332(2) 0.01526(8) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.4046(17) ?
C1 S1 . 1.7133(12) ?
C1 Si1 . 1.8788(13) ?
C2 C3 . 1.4281(17) ?
C2 C7 . 1.4492(16) ?
C3 C4 . 1.3621(18) ?
C3 H3 . 0.95 ?
C4 C5 . 1.4249(17) ?
C4 H4 . 0.95 ?
C5 C6 . 1.3708(17) ?
C5 H5 . 0.95 ?
C6 C7 . 1.4384(16) ?
C6 C14 . 1.4862(16) ?
C7 C8 . 1.3871(17) ?
C8 S1 . 1.6945(12) ?
C8 H8 . 0.95 ?
C9 C10 . 1.4025(17) ?
C9 S2 . 1.7122(12) ?
C9 Si2 . 1.8698(12) ?
C10 C11 . 1.4275(16) ?
C10 C15 . 1.4445(16) ?
C11 C12 . 1.3603(17) ?
C11 H11 . 0.95 ?
C12 C13 . 1.4267(17) ?
C12 H12 . 0.95 ?
C13 C14 . 1.3692(16) ?
C13 H13 . 0.95 ?
C14 C15 . 1.4426(16) ?
C15 C16 . 1.3859(16) ?
C16 S2 . 1.6974(12) ?
C16 H16 . 0.95 ?
C17 Si1 . 1.8727(15) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 Si1 . 1.8664(15) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.534(2) ?
C19 C21 . 1.535(2) ?
C19 C22 . 1.539(2) ?
C19 Si1 . 1.8980(14) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 Si2 . 1.8716(14) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 Si2 . 1.8685(14) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C28 . 1.5314(19) ?
C25 C26 . 1.535(2) ?
C25 C27 . 1.5390(18) ?
C25 Si2 . 1.8980(14) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 S1 . . 108.30(9) ?
C2 C1 Si1 . . 133.49(9) ?
S1 C1 Si1 . . 118.19(7) ?
C1 C2 C3 . . 127.55(11) ?
C1 C2 C7 . . 113.69(11) ?
C3 C2 C7 . . 118.75(11) ?
C4 C3 C2 . . 119.70(11) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 121.28(12) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C6 C5 C4 . . 122.10(11) ?
C6 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
C5 C6 C7 . . 117.86(11) ?
C5 C6 C14 . . 119.40(11) ?
C7 C6 C14 . . 122.73(11) ?
C8 C7 C6 . . 128.14(11) ?
C8 C7 C2 . . 111.61(11) ?
C6 C7 C2 . . 120.24(11) ?
C7 C8 S1 . . 110.79(9) ?
C7 C8 H8 . . 124.6 ?
S1 C8 H8 . . 124.6 ?
C10 C9 S2 . . 108.42(9) ?
C10 C9 Si2 . . 131.83(9) ?
S2 C9 Si2 . . 119.74(7) ?
C9 C10 C11 . . 127.23(11) ?
C9 C10 C15 . . 113.78(10) ?
C11 C10 C15 . . 118.94(11) ?
C12 C11 C10 . . 119.54(11) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C11 C12 C13 . . 121.38(11) ?
C11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C14 C13 C12 . . 122.19(11) ?
C14 C13 H13 . . 118.9 ?
C12 C13 H13 . . 118.9 ?
C13 C14 C15 . . 117.58(11) ?
C13 C14 C6 . . 119.98(11) ?
C15 C14 C6 . . 122.16(10) ?
C16 C15 C10 . . 111.63(10) ?
C16 C15 C14 . . 127.92(11) ?
C10 C15 C14 . . 120.37(10) ?
C15 C16 S2 . . 110.80(9) ?
C15 C16 H16 . . 124.6 ?
S2 C16 H16 . . 124.6 ?
Si1 C17 H17A . . 109.5 ?
Si1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si1 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si1 C18 H18A . . 109.5 ?
Si1 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si1 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C21 . . 109.24(13) ?
C20 C19 C22 . . 109.06(12) ?
C21 C19 C22 . . 108.34(13) ?
C20 C19 Si1 . . 109.66(10) ?
C21 C19 Si1 . . 111.18(10) ?
C22 C19 Si1 . . 109.32(11) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
Si2 C23 H23A . . 109.5 ?
Si2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
Si2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
Si2 C24 H24A . . 109.5 ?
Si2 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si2 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C28 C25 C26 . . 108.71(12) ?
C28 C25 C27 . . 108.97(12) ?
C26 C25 C27 . . 109.37(12) ?
C28 C25 Si2 . . 111.30(9) ?
C26 C25 Si2 . . 109.72(9) ?
C27 C25 Si2 . . 108.74(10) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C8 S1 C1 . . 95.60(6) ?
C16 S2 C9 . . 95.36(6) ?
C18 Si1 C17 . . 108.24(8) ?
C18 Si1 C1 . . 111.24(6) ?
C17 Si1 C1 . . 107.22(6) ?
C18 Si1 C19 . . 110.56(7) ?
C17 Si1 C19 . . 109.85(6) ?
C1 Si1 C19 . . 109.65(6) ?
C24 Si2 C23 . . 109.74(7) ?
C24 Si2 C9 . . 109.33(6) ?
C23 Si2 C9 . . 107.45(6) ?
C24 Si2 C25 . . 110.60(7) ?
C23 Si2 C25 . . 109.37(6) ?
C9 Si2 C25 . . 110.30(6) ?

####################################################################### 
# 
# 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_20201126BBTSi4
_database_code_depnum_ccdc_archive 'CCDC 2055735'
loop_
_audit_author_name
_audit_author_address
'Yousuke Ooyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 S2 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         723.40

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   7.5572(9)
_cell_length_b                   13.6372(16)
_cell_length_c                   22.295(3)
_cell_angle_alpha                72.5230(10)
_cell_angle_beta                 89.9300(10)
_cell_angle_gamma                81.0900(10)
_cell_volume                     2162.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10428
_cell_measurement_theta_min      2.0866
_cell_measurement_theta_max      28.7567
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788

_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered confocal mirror'

_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25883
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             10234
_reflns_number_gt                7519
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         10234
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.9078P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2(Bruker AXS)'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2978(3) 1.00893(15) 0.65089(9) 0.0169(4) Uani d . . . 1 . .
C C2 0.2230(3) 0.91835(14) 0.67594(9) 0.0148(4) Uani d . . . 1 . .
C C3 0.0592(3) 0.89860(15) 0.65391(9) 0.0186(4) Uani d . . . 1 . .
H H3 -0.008465 0.949067 0.619336 0.022 Uiso calc U . R 1 . .
C C4 -0.0003(3) 0.80734(15) 0.68246(10) 0.0193(4) Uani d . . . 1 . .
H H4 -0.112755 0.79579 0.669368 0.023 Uiso calc U . R 1 . .
C C5 0.1054(3) 0.72952(15) 0.73170(9) 0.0166(4) Uani d . . . 1 . .
H H5 0.06196 0.665972 0.750323 0.02 Uiso calc U . R 1 . .
C C6 0.2680(2) 0.74179(14) 0.75377(9) 0.0141(4) Uani d . . . 1 . .
C C7 0.3278(2) 0.84151(15) 0.72837(9) 0.0144(4) Uani d . . . 1 . .
C C8 0.4799(3) 0.87660(15) 0.74629(9) 0.0163(4) Uani d . . . 1 . .
C C9 0.4224(3) 1.19916(17) 0.56613(10) 0.0277(5) Uani d . . . 1 . .
H H9A 0.469569 1.21068 0.603941 0.041 Uiso calc U . R 1 . .
H H9B 0.387536 1.266303 0.533605 0.041 Uiso calc U . R 1 . .
H H9C 0.514947 1.155485 0.550507 0.041 Uiso calc U . R 1 . .
C C10 0.1430(4) 1.10302(19) 0.51444(11) 0.0369(6) Uani d . . . 1 . .
H H10A 0.228637 1.046925 0.50664 0.055 Uiso calc U . R 1 . .
H H10B 0.133786 1.165559 0.477894 0.055 Uiso calc U . R 1 . .
H H10C 0.025154 1.081175 0.521463 0.055 Uiso calc U . R 1 . .
C C11 0.0403(3) 1.21920(16) 0.61343(11) 0.0252(5) Uani d . . . 1 . .
C C12 -0.0241(5) 1.3187(2) 0.55916(14) 0.0663(10) Uani d . . . 1 . .
H H12A -0.115003 1.364577 0.573916 0.099 Uiso calc U . R 1 . .
H H12B -0.076234 1.30049 0.524512 0.099 Uiso calc U . R 1 . .
H H12C 0.077656 1.354731 0.544401 0.099 Uiso calc U . R 1 . .
C C13 -0.1176(3) 1.1626(2) 0.63665(18) 0.0606(10) Uani d . . . 1 . .
H H13A -0.076637 1.100523 0.672352 0.091 Uiso calc U . R 1 . .
H H13B -0.166714 1.141746 0.602532 0.091 Uiso calc U . R 1 . .
H H13C -0.210677 1.209122 0.649962 0.091 Uiso calc U . R 1 . .
C C14 0.1140(4) 1.2502(2) 0.66756(13) 0.0430(7) Uani d . . . 1 . .
H H14A 0.018703 1.294206 0.681813 0.064 Uiso calc U . R 1 . .
H H14B 0.212988 1.288802 0.653184 0.064 Uiso calc U . R 1 . .
H H14C 0.157595 1.187367 0.702457 0.064 Uiso calc U . R 1 . .
C C15 0.8102(3) 0.93557(17) 0.79610(10) 0.0221(4) Uani d . . . 1 . .
H H15A 0.883441 0.930003 0.833577 0.033 Uiso calc U . R 1 . .
H H15B 0.759312 1.008762 0.775607 0.033 Uiso calc U . R 1 . .
H H15C 0.88508 0.908778 0.766759 0.033 Uiso calc U . R 1 . .
C C16 0.7345(3) 0.72270(16) 0.86250(10) 0.0214(4) Uani d . . . 1 . .
H H16A 0.791527 0.689679 0.832368 0.032 Uiso calc U . R 1 . .
H H16B 0.644556 0.682323 0.884601 0.032 Uiso calc U . R 1 . .
H H16C 0.825628 0.725048 0.893054 0.032 Uiso calc U . R 1 . .
C C17 0.4782(3) 0.91444(16) 0.87482(10) 0.0212(4) Uani d . . . 1 . .
C C18 0.4085(3) 1.03074(18) 0.84319(11) 0.0349(6) Uani d . . . 1 . .
H H18A 0.329783 1.039036 0.80651 0.052 Uiso calc U . R 1 . .
H H18B 0.510087 1.067565 0.829663 0.052 Uiso calc U . R 1 . .
H H18C 0.341185 1.059788 0.87323 0.052 Uiso calc U . R 1 . .
C C19 0.3172(3) 0.8576(2) 0.89391(11) 0.0318(5) Uani d . . . 1 . .
H H19A 0.245929 0.88753 0.922786 0.048 Uiso calc U . R 1 . .
H H19B 0.360105 0.783448 0.914869 0.048 Uiso calc U . R 1 . .
H H19C 0.242801 0.865433 0.856274 0.048 Uiso calc U . R 1 . .
C C20 0.5909(3) 0.90259(19) 0.93483(10) 0.0296(5) Uani d . . . 1 . .
H H20A 0.517242 0.933003 0.962992 0.044 Uiso calc U . R 1 . .
H H20B 0.694282 0.938704 0.923461 0.044 Uiso calc U . R 1 . .
H H20C 0.633021 0.828522 0.956226 0.044 Uiso calc U . R 1 . .
C C21 0.7856(3) 0.45755(14) 0.83761(9) 0.0154(4) Uani d . . . 1 . .
C C22 0.6201(3) 0.50844(14) 0.84969(9) 0.0152(4) Uani d . . . 1 . .
C C23 0.5379(3) 0.48682(15) 0.90894(9) 0.0186(4) Uani d . . . 1 . .
H H23 0.595579 0.433466 0.944437 0.022 Uiso calc U . R 1 . .
C C24 0.3774(3) 0.54262(16) 0.91436(10) 0.0206(4) Uani d . . . 1 . .
H H24 0.320102 0.526221 0.953276 0.025 Uiso calc U . R 1 . .
C C25 0.2940(3) 0.62563(15) 0.86216(9) 0.0186(4) Uani d . . . 1 . .
H H25 0.18303 0.664707 0.867587 0.022 Uiso calc U . R 1 . .
C C26 0.3674(3) 0.65165(14) 0.80421(9) 0.0147(4) Uani d . . . 1 . .
C C27 0.5311(2) 0.58865(14) 0.79487(9) 0.0135(4) Uani d . . . 1 . .
C C28 0.6243(2) 0.59329(14) 0.73943(9) 0.0143(4) Uani d . . . 1 . .
C C29 1.1730(3) 0.35557(18) 0.84922(11) 0.0283(5) Uani d . . . 1 . .
H H29A 1.157061 0.351689 0.806427 0.042 Uiso calc U . R 1 . .
H H29B 1.262612 0.296902 0.873202 0.042 Uiso calc U . R 1 . .
H H29C 1.213828 0.421189 0.84735 0.042 Uiso calc U . R 1 . .
C C30 0.9817(3) 0.36794(19) 0.96783(10) 0.0306(5) Uani d . . . 1 . .
H H30A 0.975166 0.442264 0.963018 0.046 Uiso calc U . R 1 . .
H H30B 1.098122 0.330112 0.987739 0.046 Uiso calc U . R 1 . .
H H30C 0.885593 0.340989 0.994226 0.046 Uiso calc U . R 1 . .
C C31 0.8804(3) 0.22064(15) 0.89583(10) 0.0222(5) Uani d . . . 1 . .
C C32 0.6854(3) 0.22208(18) 0.91562(12) 0.0325(6) Uani d . . . 1 . .
H H32A 0.606395 0.276099 0.88347 0.049 Uiso calc U . R 1 . .
H H32B 0.674831 0.237036 0.955932 0.049 Uiso calc U . R 1 . .
H H32C 0.650531 0.154039 0.920096 0.049 Uiso calc U . R 1 . .
C C33 1.0015(3) 0.13336(17) 0.94573(11) 0.0356(6) Uani d . . . 1 . .
H H33A 0.98435 0.143708 0.987116 0.053 Uiso calc U . R 1 . .
H H33B 1.127152 0.134928 0.935159 0.053 Uiso calc U . R 1 . .
H H33C 0.970242 0.065792 0.946731 0.053 Uiso calc U . R 1 . .
C C34 0.8942(3) 0.19823(18) 0.83231(11) 0.0313(5) Uani d . . . 1 . .
H H34A 0.854229 0.131672 0.836182 0.047 Uiso calc U . R 1 . .
H H34B 1.018991 0.194604 0.819992 0.047 Uiso calc U . R 1 . .
H H34C 0.818191 0.254127 0.800229 0.047 Uiso calc U . R 1 . .
C C35 0.7899(3) 0.61036(17) 0.61373(10) 0.0227(5) Uani d . . . 1 . .
H H35A 0.767681 0.627656 0.568158 0.034 Uiso calc U . R 1 . .
H H35B 0.852391 0.538462 0.630376 0.034 Uiso calc U . R 1 . .
H H35C 0.864196 0.657824 0.622456 0.034 Uiso calc U . R 1 . .
C C36 0.4496(3) 0.75620(17) 0.61042(9) 0.0261(5) Uani d . . . 1 . .
H H36A 0.510177 0.808523 0.620167 0.039 Uiso calc U . R 1 . .
H H36B 0.326155 0.763037 0.624024 0.039 Uiso calc U . R 1 . .
H H36C 0.448335 0.766857 0.564943 0.039 Uiso calc U . R 1 . .
C C37 0.4431(3) 0.51945(17) 0.64256(10) 0.0235(5) Uani d . . . 1 . .
C C38 0.2602(3) 0.5290(2) 0.67070(14) 0.0415(7) Uani d . . . 1 . .
H H38A 0.191173 0.597949 0.649662 0.062 Uiso calc U . R 1 . .
H H38B 0.275657 0.520011 0.715774 0.062 Uiso calc U . R 1 . .
H H38C 0.195985 0.475154 0.66481 0.062 Uiso calc U . R 1 . .
C C39 0.4212(5) 0.5305(3) 0.57265(13) 0.0610(9) Uani d . . . 1 . .
H H39A 0.357382 0.476083 0.567464 0.092 Uiso calc U . R 1 . .
H H39B 0.539678 0.523539 0.555029 0.092 Uiso calc U . R 1 . .
H H39C 0.352503 0.599147 0.550595 0.092 Uiso calc U . R 1 . .
C C40 0.5444(3) 0.40950(19) 0.67683(15) 0.0443(7) Uani d . . . 1 . .
H H40A 0.548361 0.398767 0.722316 0.066 Uiso calc U . R 1 . .
H H40B 0.666935 0.4025 0.662388 0.066 Uiso calc U . R 1 . .
H H40C 0.482383 0.357326 0.667567 0.066 Uiso calc U . R 1 . .
S S1 0.49017(7) 0.99721(4) 0.69374(2) 0.01820(12) Uani d . . . 1 . .
S S2 0.82148(6) 0.50645(4) 0.76008(2) 0.01537(11) Uani d . . . 1 . .
Si Si1 0.22230(8) 1.13247(4) 0.58580(3) 0.01942(13) Uani d . . . 1 . .
Si Si2 0.62416(7) 0.85750(4) 0.81973(3) 0.01544(12) Uani d . . . 1 . .
Si Si3 0.57109(7) 0.62399(4) 0.65233(3) 0.01592(12) Uani d . . . 1 . .
Si Si4 0.95522(7) 0.34975(4) 0.88862(3) 0.01674(12) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.399(3) ?
C1 S1 . 1.701(2) ?
C1 Si1 . 1.872(2) ?
C2 C3 . 1.425(3) ?
C2 C7 . 1.450(3) ?
C3 C4 . 1.361(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.417(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.377(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.450(3) ?
C6 C26 . 1.492(3) ?
C7 C8 . 1.413(3) ?
C8 S1 . 1.722(2) ?
C8 Si2 . 1.897(2) ?
C9 Si1 . 1.868(2) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 Si1 . 1.874(2) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C13 . 1.527(3) ?
C11 C14 . 1.525(3) ?
C11 C12 . 1.534(3) ?
C11 Si1 . 1.898(2) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.874(2) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.860(2) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C19 . 1.535(3) ?
C17 C20 . 1.540(3) ?
C17 C18 . 1.536(3) ?
C17 Si2 . 1.906(2) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.400(3) ?
C21 S2 . 1.6938(19) ?
C21 Si4 . 1.875(2) ?
C22 C23 . 1.428(3) ?
C22 C27 . 1.454(3) ?
C23 C24 . 1.354(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.422(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.374(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.445(3) ?
C27 C28 . 1.412(3) ?
C28 S2 . 1.7211(19) ?
C28 Si3 . 1.889(2) ?
C29 Si4 . 1.866(2) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si4 . 1.871(2) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.537(3) ?
C31 C33 . 1.537(3) ?
C31 C34 . 1.536(3) ?
C31 Si4 . 1.893(2) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 Si3 . 1.873(2) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 Si3 . 1.856(2) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.520(3) ?
C37 C39 . 1.527(3) ?
C37 C40 . 1.541(3) ?
C37 Si3 . 1.905(2) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 S1 . . 108.02(14) ?
C2 C1 Si1 . . 132.96(15) ?
S1 C1 Si1 . . 118.96(11) ?
C1 C2 C3 . . 125.40(18) ?
C1 C2 C7 . . 114.14(17) ?
C3 C2 C7 . . 120.45(17) ?
C4 C3 C2 . . 119.92(18) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.12(19) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 123.00(18) ?
C6 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
C5 C6 C7 . . 118.34(17) ?
C5 C6 C26 . . 117.04(17) ?
C7 C6 C26 . . 124.58(17) ?
C8 C7 C2 . . 112.77(17) ?
C8 C7 C6 . . 129.44(17) ?
C2 C7 C6 . . 117.78(17) ?
C7 C8 S1 . . 107.56(14) ?
C7 C8 Si2 . . 139.05(15) ?
S1 C8 Si2 . . 109.46(10) ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C10 H10A . . 109.5 ?
Si1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C13 C11 C14 . . 108.2(2) ?
C13 C11 C12 . . 109.8(2) ?
C14 C11 C12 . . 108.3(2) ?
C13 C11 Si1 . . 110.85(16) ?
C14 C11 Si1 . . 110.09(16) ?
C12 C11 Si1 . . 109.55(17) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si2 C15 H15A . . 109.5 ?
Si2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C19 C17 C20 . . 108.43(18) ?
C19 C17 C18 . . 108.72(19) ?
C20 C17 C18 . . 108.64(18) ?
C19 C17 Si2 . . 111.23(14) ?
C20 C17 Si2 . . 109.10(14) ?
C18 C17 Si2 . . 110.65(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 S2 . . 108.33(14) ?
C22 C21 Si4 . . 132.64(15) ?
S2 C21 Si4 . . 118.99(11) ?
C21 C22 C23 . . 125.73(18) ?
C21 C22 C27 . . 113.82(17) ?
C23 C22 C27 . . 120.45(17) ?
C24 C23 C22 . . 119.77(18) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.39(19) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C26 C25 C24 . . 122.72(19) ?
C26 C25 H25 . . 118.6 ?
C24 C25 H25 . . 118.6 ?
C25 C26 C27 . . 118.70(17) ?
C25 C26 C6 . . 117.31(17) ?
C27 C26 C6 . . 123.95(17) ?
C28 C27 C26 . . 129.78(17) ?
C28 C27 C22 . . 112.64(16) ?
C26 C27 C22 . . 117.58(17) ?
C27 C28 S2 . . 107.66(14) ?
C27 C28 Si3 . . 138.32(15) ?
S2 C28 Si3 . . 109.29(10) ?
Si4 C29 H29A . . 109.5 ?
Si4 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si4 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si4 C30 H30A . . 109.5 ?
Si4 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si4 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C33 . . 108.76(18) ?
C32 C31 C34 . . 108.82(19) ?
C33 C31 C34 . . 109.19(18) ?
C32 C31 Si4 . . 110.88(14) ?
C33 C31 Si4 . . 109.36(16) ?
C34 C31 Si4 . . 109.79(14) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
Si3 C35 H35A . . 109.5 ?
Si3 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
Si3 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
Si3 C36 H36A . . 109.5 ?
Si3 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
Si3 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C39 . . 110.0(2) ?
C38 C37 C40 . . 107.2(2) ?
C39 C37 C40 . . 108.7(2) ?
C38 C37 Si3 . . 110.68(15) ?
C39 C37 Si3 . . 109.20(17) ?
C40 C37 Si3 . . 111.06(15) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C1 S1 C8 . . 97.35(10) ?
C21 S2 C28 . . 97.35(9) ?
C9 Si1 C10 . . 108.93(11) ?
C9 Si1 C1 . . 106.61(10) ?
C10 Si1 C1 . . 110.44(10) ?
C9 Si1 C11 . . 109.38(10) ?
C10 Si1 C11 . . 111.31(11) ?
C1 Si1 C11 . . 110.05(9) ?
C16 Si2 C15 . . 105.87(10) ?
C16 Si2 C8 . . 117.51(9) ?
C15 Si2 C8 . . 107.73(9) ?
C16 Si2 C17 . . 110.09(10) ?
C15 Si2 C17 . . 108.12(9) ?
C8 Si2 C17 . . 107.17(9) ?
C36 Si3 C35 . . 106.30(10) ?
C36 Si3 C28 . . 117.16(9) ?
C35 Si3 C28 . . 107.16(9) ?
C36 Si3 C37 . . 110.92(10) ?
C35 Si3 C37 . . 108.02(9) ?
C28 Si3 C37 . . 106.93(9) ?
C29 Si4 C30 . . 109.35(11) ?
C29 Si4 C21 . . 107.49(10) ?
C30 Si4 C21 . . 110.22(9) ?
C29 Si4 C31 . . 109.83(10) ?
C30 Si4 C31 . . 110.94(10) ?
C21 Si4 C31 . . 108.94(9) ?

