# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_tj43_a
_database_code_depnum_ccdc_archive 'CCDC 2159650'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H66 S2 Si2'
_chemical_formula_weight         931.44

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0054(5)
_cell_length_b                   9.2181(4)
_cell_length_c                   16.4615(8)
_cell_angle_alpha                96.538(2)
_cell_angle_beta                 97.301(2)
_cell_angle_gamma                96.091(2)
_cell_volume                     1336.50(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.99

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   0.6416
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.182
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42031
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4727
_reflns_number_gt                4087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+2.1086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4727
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.96266(7) -0.19173(7) 0.41161(4) 0.02556(19) Uani 1 1 d . . . . .
Si1 Si 0.71216(9) 0.51060(8) 0.82013(5) 0.0327(2) Uani 1 1 d . . . . .
C1 C 0.9366(3) -0.0566(3) 0.49007(15) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.8238(3) -0.0346(3) 0.53615(14) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.8603(3) 0.0989(3) 0.59382(15) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.7454(3) 0.1218(3) 0.63863(15) 0.0240(5) Uani 1 1 d . . . . .
C5 C 0.6256(3) -0.0031(3) 0.61086(15) 0.0228(5) Uani 1 1 d . . . . .
C6 C 0.6748(3) -0.0989(3) 0.54725(15) 0.0218(5) Uani 1 1 d . . . . .
C7 C 0.5850(3) -0.2229(3) 0.50998(15) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.617705 -0.284905 0.467387 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4422(3) -0.2587(3) 0.53524(16) 0.0254(5) Uani 1 1 d . . . . .
C9 C 0.3458(3) -0.3875(3) 0.49920(17) 0.0308(6) Uani 1 1 d . . . . .
H9 H 0.375994 -0.450722 0.456247 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2102(3) -0.4220(3) 0.52531(19) 0.0368(7) Uani 1 1 d . . . . .
H10 H 0.147566 -0.509588 0.500941 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1625(3) -0.3293(4) 0.58787(19) 0.0389(7) Uani 1 1 d . . . . .
H11 H 0.067893 -0.354484 0.605643 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2514(3) -0.2026(3) 0.62352(18) 0.0341(6) Uani 1 1 d . . . . .
H12 H 0.217174 -0.139894 0.665301 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3936(3) -0.1640(3) 0.59876(16) 0.0263(6) Uani 1 1 d . . . . .
C14 C 0.4892(3) -0.0341(3) 0.63603(16) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.457781 0.030179 0.678079 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7358(3) 0.2425(3) 0.69823(16) 0.0283(6) Uani 1 1 d . . . . .
C16 C 0.7259(3) 0.3455(3) 0.74843(18) 0.0333(6) Uani 1 1 d . . . . .
C17 C 0.7797(5) 0.4687(4) 0.9291(2) 0.0567(9) Uani 1 1 d . . . . .
H17 H 0.889363 0.458064 0.930592 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7079(6) 0.3271(5) 0.9482(3) 0.0853(15) Uani 1 1 d . . . . .
H18A H 0.749757 0.310939 1.003970 0.128 Uiso 1 1 calc R U . . .
H18B H 0.727612 0.246881 0.908116 0.128 Uiso 1 1 calc R U . . .
H18C H 0.598875 0.329512 0.945326 0.128 Uiso 1 1 calc R U . . .
C19 C 0.7715(6) 0.5961(5) 0.9937(2) 0.0790(14) Uani 1 1 d . . . . .
H19A H 0.666887 0.617592 0.991614 0.119 Uiso 1 1 calc R U . . .
H19B H 0.835313 0.682821 0.983124 0.119 Uiso 1 1 calc R U . . .
H19C H 0.806838 0.570669 1.048527 0.119 Uiso 1 1 calc R U . . .
C20 C 0.5117(4) 0.5444(4) 0.8102(3) 0.0571(9) Uani 1 1 d . . . . .
H20 H 0.464472 0.485491 0.849761 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4223(5) 0.4913(5) 0.7266(3) 0.0737(13) Uani 1 1 d . . . . .
H21A H 0.314840 0.496224 0.729353 0.111 Uiso 1 1 calc R U . . .
H21B H 0.438149 0.389379 0.709495 0.111 Uiso 1 1 calc R U . . .
H21C H 0.455636 0.553711 0.686332 0.111 Uiso 1 1 calc R U . . .
C22 C 0.4886(5) 0.7052(5) 0.8365(3) 0.0710(12) Uani 1 1 d . . . . .
H22A H 0.534209 0.768496 0.800000 0.106 Uiso 1 1 calc R U . . .
H22B H 0.536588 0.735961 0.893569 0.106 Uiso 1 1 calc R U . . .
H22C H 0.380459 0.713663 0.832538 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8472(3) 0.6617(3) 0.79478(19) 0.0380(7) Uani 1 1 d . . . . .
H23 H 0.844004 0.750867 0.834958 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8055(5) 0.7025(4) 0.7077(2) 0.0586(10) Uani 1 1 d . . . . .
H24A H 0.877576 0.784377 0.698547 0.088 Uiso 1 1 calc R U . . .
H24B H 0.703618 0.731961 0.702197 0.088 Uiso 1 1 calc R U . . .
H24C H 0.808571 0.617358 0.666772 0.088 Uiso 1 1 calc R U . . .
C25 C 1.0091(4) 0.6244(5) 0.8043(3) 0.0621(10) Uani 1 1 d . . . . .
H25A H 1.016431 0.538636 0.764692 0.093 Uiso 1 1 calc R U . . .
H25B H 1.037872 0.602200 0.860601 0.093 Uiso 1 1 calc R U . . .
H25C H 1.076903 0.708526 0.793870 0.093 Uiso 1 1 calc R U . . .
C26 C 0.2273(8) 0.1515(5) 0.8060(2) 0.120(2) Uani 1 1 d G . . . .
H26 H 0.255073 0.207885 0.764211 0.143 Uiso 1 1 calc R U . . .
C27 C 0.3368(4) 0.0917(6) 0.8546(3) 0.122(3) Uani 1 1 d G . . . .
H27 H 0.439314 0.107134 0.846085 0.146 Uiso 1 1 calc R U . . .
C28 C 0.2961(7) 0.0091(5) 0.9157(3) 0.126(3) Uani 1 1 d G . . . .
H28 H 0.370936 -0.031756 0.948926 0.151 Uiso 1 1 calc R U . . .
C29 C 0.1461(8) -0.0135(4) 0.9281(3) 0.139(3) Uani 1 1 d G . . . .
H29 H 0.118317 -0.069897 0.969893 0.166 Uiso 1 1 calc R U . . .
C30 C 0.0366(5) 0.0463(6) 0.8795(4) 0.128(3) Uani 1 1 d G . . . .
H30 H -0.065927 0.030852 0.888020 0.153 Uiso 1 1 calc R U . . .
C31 C 0.0772(6) 0.1288(6) 0.8184(3) 0.112(2) Uani 1 1 d G . . . .
H31 H 0.002448 0.169743 0.785178 0.135 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.745(3) 2_756 ?
S1 C1 1.745(2) . ?
Si1 C16 1.842(3) . ?
Si1 C20 1.855(4) . ?
Si1 C23 1.869(3) . ?
Si1 C17 1.916(4) . ?
C1 C2 1.361(3) . ?
C1 C1 1.441(5) 2_756 ?
C2 C3 1.447(3) . ?
C2 C6 1.451(3) . ?
C3 C4 1.365(4) . ?
C4 C15 1.415(4) . ?
C4 C5 1.479(3) . ?
C5 C14 1.358(4) . ?
C5 C6 1.436(3) . ?
C6 C7 1.362(3) . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 C13 1.426(4) . ?
C9 C10 1.363(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.425(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.204(4) . ?
C17 C18 1.479(6) . ?
C17 C19 1.507(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.505(5) . ?
C20 C22 1.540(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.526(5) . ?
C23 C24 1.534(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

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 89.85(11) 2_756 . ?
C16 Si1 C20 107.99(15) . . ?
C16 Si1 C23 106.79(13) . . ?
C20 Si1 C23 115.59(17) . . ?
C16 Si1 C17 106.95(15) . . ?
C20 Si1 C17 110.63(18) . . ?
C23 Si1 C17 108.48(16) . . ?
C2 C1 C1 113.4(3) . 2_756 ?
C2 C1 S1 134.42(19) . . ?
C1 C1 S1 112.2(2) 2_756 . ?
C1 C2 C3 111.6(2) . . ?
C1 C2 C6 141.5(2) . . ?
C3 C2 C6 106.9(2) . . ?
C4 C3 C2 111.2(2) . . ?
C4 C3 S1 135.8(2) . 2_756 ?
C2 C3 S1 112.96(18) . 2_756 ?
C3 C4 C15 128.1(2) . . ?
C3 C4 C5 106.8(2) . . ?
C15 C4 C5 125.1(2) . . ?
C14 C5 C6 121.0(2) . . ?
C14 C5 C4 130.6(2) . . ?
C6 C5 C4 108.4(2) . . ?
C7 C6 C5 120.8(2) . . ?
C7 C6 C2 132.5(2) . . ?
C5 C6 C2 106.7(2) . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 C13 118.6(2) . . ?
C7 C8 C13 119.8(2) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 C8 118.8(2) . . ?
C14 C13 C8 119.5(2) . . ?
C5 C14 C13 119.4(2) . . ?
C5 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C4 179.2(3) . . ?
C15 C16 Si1 176.4(3) . . ?
C18 C17 C19 113.1(4) . . ?
C18 C17 Si1 113.7(3) . . ?
C19 C17 Si1 111.8(3) . . ?
C18 C17 H17 105.8 . . ?
C19 C17 H17 105.8 . . ?
Si1 C17 H17 105.8 . . ?
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 . . ?
C21 C20 C22 109.5(3) . . ?
C21 C20 Si1 114.7(3) . . ?
C22 C20 Si1 114.0(3) . . ?
C21 C20 H20 106.0 . . ?
C22 C20 H20 106.0 . . ?
Si1 C20 H20 106.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 109.1(3) . . ?
C25 C23 Si1 112.0(2) . . ?
C24 C23 Si1 113.0(2) . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
Si1 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 H26 120.0 . . ?
C31 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_opera2102a
_database_code_depnum_ccdc_archive 'CCDC 2159652'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;
_audit_creation_date             2021-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 S2 Si2'
_chemical_formula_sum            'C50 H54 S2 Si2'
_chemical_formula_weight         775.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.9845(5)
_cell_length_b                   10.8188(7)
_cell_length_c                   13.4966(8)
_cell_angle_alpha                113.020(6)
_cell_angle_beta                 98.401(5)
_cell_angle_gamma                93.099(5)
_cell_volume                     1053.57(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.8960
_cell_measurement_theta_min      2.0460
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.667
_diffrn_ambient_temperature      113
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn70 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00 180.00  360
  2  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00  90.00  360
  3  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00   0.00  360
  4  ω   -110.00  70.00   0.50   32.00    --  -20.00  45.00 270.00  360
;
_diffrn_measurement_device       AFC10
_diffrn_measurement_device_type  'Fixed Chi 2 circle'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0311887000
_diffrn_orient_matrix_UB_12      0.0376181000
_diffrn_orient_matrix_UB_13      0.0567039000
_diffrn_orient_matrix_UB_21      -0.0064756000
_diffrn_orient_matrix_UB_22      -0.0604399000
_diffrn_orient_matrix_UB_23      0.0087885000
_diffrn_orient_matrix_UB_31      0.0846823000
_diffrn_orient_matrix_UB_32      -0.0091120000
_diffrn_orient_matrix_UB_33      -0.0089216000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_type              micromax007
_diffrn_source_voltage           50.0000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3132
_reflns_number_total             4825
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.018
_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)+(0.0834P)²+0.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1813
_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. Others
 Sof(C26)=Sof(H26)=Sof(C29)=Sof(H29)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C23)=Sof(H23)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C26(H26), C23(H23), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C4(H4), C8(H8), C7(H7), C5(H5)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C)
;
_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 -0.06743(10) 0.78866(7) 0.41138(6) 0.0355(2) Uani 1 1 d . . . . .
Si1 Si 0.26137(13) 0.33437(8) 0.13267(7) 0.0488(3) Uani 1 1 d . . . . .
C1 C 0.1186(3) 0.8371(3) 0.3774(2) 0.0300(6) Uani 1 1 d . . . . .
C12 C 0.3350(4) 1.0005(3) 0.3937(2) 0.0331(7) Uani 1 1 d . . . . .
C11 C 0.4522(4) 1.1151(3) 0.4181(2) 0.0343(7) Uani 1 1 d . . . . .
C2 C 0.2253(4) 0.7702(3) 0.3100(2) 0.0346(7) Uani 1 1 d . . . . .
C14 C 0.0727(4) 1.0444(3) 0.5001(2) 0.0297(6) Uani 1 1 d . . . . .
C13 C 0.1788(4) 0.9795(3) 0.4322(2) 0.0317(6) Uani 1 1 d . . . . .
C10 C 0.4417(4) 1.2459(3) 0.4952(2) 0.0386(7) Uani 1 1 d . . . . .
H10 H 0.350734 1.260332 0.535096 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3605(4) 0.8738(3) 0.3193(2) 0.0353(7) Uani 1 1 d . . . . .
C15 C 0.2203(4) 0.6307(3) 0.2468(2) 0.0388(7) Uani 1 1 d . . . . .
C6 C 0.5915(4) 1.0963(3) 0.3608(2) 0.0389(7) Uani 1 1 d . . . . .
C9 C 0.5595(4) 1.3527(3) 0.5139(3) 0.0432(8) Uani 1 1 d . . . . .
H9 H 0.549815 1.440051 0.566595 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4988(4) 0.8561(3) 0.2651(3) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.514440 0.768942 0.214722 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2299(4) 0.5131(3) 0.1956(2) 0.0428(8) Uani 1 1 d . . . . .
C8 C 0.6936(4) 1.3340(3) 0.4561(3) 0.0476(8) Uani 1 1 d . . . . .
H8 H 0.773784 1.408943 0.468382 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1495(5) 0.2624(3) -0.0106(3) 0.0523(9) Uani 1 1 d . . . . .
H17 H 0.173480 0.166489 -0.045142 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7097(4) 1.2094(3) 0.3826(3) 0.0459(8) Uani 1 1 d . . . . .
H7 H 0.803017 1.197811 0.344820 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6109(4) 0.9664(3) 0.2858(3) 0.0435(8) Uani 1 1 d . . . . .
H5 H 0.704886 0.955325 0.248565 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0429(6) 0.2615(4) -0.0191(5) 0.102(2) Uani 1 1 d . . . . .
H19A H -0.085500 0.204680 0.015544 0.154 Uiso 1 1 calc R U . . .
H19B H -0.097522 0.225171 -0.096355 0.154 Uiso 1 1 calc R U . . .
H19C H -0.069468 0.354033 0.018109 0.154 Uiso 1 1 calc R U . . .
C18 C 0.2119(8) 0.3365(5) -0.0746(4) 0.109(2) Uani 1 1 d . . . . .
H18A H 0.179728 0.428434 -0.047019 0.164 Uiso 1 1 calc R U . . .
H18B H 0.160358 0.288453 -0.152169 0.164 Uiso 1 1 calc R U . . .
H18C H 0.336365 0.340816 -0.066425 0.164 Uiso 1 1 calc R U . . .
C20 C 0.5088(8) 0.3428(6) 0.1074(5) 0.0389(17) Uani 0.517(6) 1 d . . P A 1
H20 H 0.514761 0.380999 0.051293 0.047 Uiso 0.517(6) 1 calc R U P A 1
C26 C 0.4719(8) 0.3133(6) 0.1790(6) 0.0403(19) Uani 0.483(6) 1 d . . P A 2
H26 H 0.476219 0.308280 0.251721 0.048 Uiso 0.483(6) 1 calc R U P A 2
C23 C 0.2414(9) 0.2573(6) 0.2212(5) 0.0431(18) Uani 0.517(6) 1 d . . P A 1
H23 H 0.354150 0.274692 0.270740 0.052 Uiso 0.517(6) 1 calc R U P A 1
C29 C 0.1020(9) 0.2408(7) 0.1993(6) 0.0376(18) Uani 0.483(6) 1 d . . P A 2
H29 H -0.018493 0.243338 0.167750 0.045 Uiso 0.483(6) 1 calc R U P A 2
C21 C 0.5577(16) 0.1984(12) 0.0621(11) 0.064(3) Uani 0.517(6) 1 d . . P A 1
H21A H 0.553211 0.159546 0.116314 0.096 Uiso 0.517(6) 1 calc R U P A 1
H21B H 0.673621 0.200667 0.046362 0.096 Uiso 0.517(6) 1 calc R U P A 1
H21C H 0.477686 0.142677 -0.005435 0.096 Uiso 0.517(6) 1 calc R U P A 1
C27 C 0.5266(19) 0.1809(14) 0.1001(11) 0.055(3) Uani 0.483(6) 1 d . . P A 2
H27A H 0.449852 0.103519 0.094248 0.083 Uiso 0.483(6) 1 calc R U P A 2
H27B H 0.643682 0.172390 0.128405 0.083 Uiso 0.483(6) 1 calc R U P A 2
H27C H 0.520978 0.182667 0.027682 0.083 Uiso 0.483(6) 1 calc R U P A 2
C28 C 0.602(4) 0.434(2) 0.194(2) 0.072(8) Uani 0.483(6) 1 d . . P A 2
H28A H 0.596150 0.443617 0.124484 0.108 Uiso 0.483(6) 1 calc R U P A 2
H28B H 0.717633 0.417003 0.217627 0.108 Uiso 0.483(6) 1 calc R U P A 2
H28C H 0.575431 0.517187 0.249706 0.108 Uiso 0.483(6) 1 calc R U P A 2
C22 C 0.626(3) 0.4327(14) 0.2103(18) 0.039(3) Uani 0.517(6) 1 d . . P A 1
H22A H 0.587600 0.522550 0.238101 0.058 Uiso 0.517(6) 1 calc R U P A 1
H22B H 0.741805 0.440535 0.195388 0.058 Uiso 0.517(6) 1 calc R U P A 1
H22C H 0.626069 0.394288 0.265079 0.058 Uiso 0.517(6) 1 calc R U P A 1
C30 C 0.128(2) 0.0915(17) 0.1694(16) 0.059(4) Uani 0.483(6) 1 d . . P A 2
H30A H 0.104125 0.042083 0.089585 0.088 Uiso 0.483(6) 1 calc R U P A 2
H30B H 0.051323 0.051475 0.202001 0.088 Uiso 0.483(6) 1 calc R U P A 2
H30C H 0.246825 0.085804 0.197492 0.088 Uiso 0.483(6) 1 calc R U P A 2
C24 C 0.196(2) 0.1061(17) 0.1614(16) 0.070(5) Uani 0.517(6) 1 d . . P A 1
H24A H 0.085545 0.086376 0.112037 0.104 Uiso 0.517(6) 1 calc R U P A 1
H24B H 0.188068 0.065920 0.214539 0.104 Uiso 0.517(6) 1 calc R U P A 1
H24C H 0.283806 0.067811 0.118825 0.104 Uiso 0.517(6) 1 calc R U P A 1
C25 C 0.111(3) 0.318(2) 0.2916(13) 0.060(5) Uani 0.517(6) 1 d . . P A 1
H25A H 0.137005 0.416790 0.324980 0.090 Uiso 0.517(6) 1 calc R U P A 1
H25B H 0.115135 0.284003 0.349325 0.090 Uiso 0.517(6) 1 calc R U P A 1
H25C H -0.003018 0.292471 0.246198 0.090 Uiso 0.517(6) 1 calc R U P A 1
C31 C 0.126(3) 0.3165(19) 0.3239(13) 0.043(3) Uani 0.483(6) 1 d . . P A 2
H31A H 0.244692 0.320270 0.356712 0.064 Uiso 0.483(6) 1 calc R U P A 2
H31B H 0.051009 0.268950 0.352617 0.064 Uiso 0.483(6) 1 calc R U P A 2
H31C H 0.096247 0.408673 0.342023 0.064 Uiso 0.483(6) 1 calc R U P A 2


_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 1.730(3) . ?
S1 C14 1.739(3) 2_576 ?
Si1 C16 1.832(3) . ?
Si1 C17 1.840(3) . ?
Si1 C20 2.056(6) . ?
Si1 C26 1.765(6) . ?
Si1 C23 1.723(6) . ?
Si1 C29 2.087(7) . ?
C1 C2 1.362(4) . ?
C1 C13 1.442(4) . ?
C12 C11 1.410(4) . ?
C12 C13 1.458(4) . ?
C12 C3 1.394(4) . ?
C11 C10 1.407(4) . ?
C11 C6 1.425(4) . ?
C2 C3 1.469(4) . ?
C2 C15 1.409(4) . ?
C14 C14 1.465(6) 2_576 ?
C14 C13 1.357(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.367(4) . ?
C3 C4 1.393(4) . ?
C15 C16 1.200(4) . ?
C6 C7 1.409(4) . ?
C6 C5 1.408(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.352(5) . ?
C17 H17 1.0000 . ?
C17 C19 1.523(6) . ?
C17 C18 1.504(5) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.535(13) . ?
C20 C22 1.49(2) . ?
C26 H26 1.0000 . ?
C26 C27 1.545(14) . ?
C26 C28 1.55(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.509(18) . ?
C23 C25 1.51(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.540(19) . ?
C29 C31 1.533(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C1 S1 C14 89.83(13) . 2_576 ?
C16 Si1 C17 108.69(14) . . ?
C16 Si1 C20 103.0(2) . . ?
C16 Si1 C29 103.7(2) . . ?
C17 Si1 C20 99.3(2) . . ?
C17 Si1 C29 99.7(2) . . ?
C26 Si1 C16 109.8(2) . . ?
C26 Si1 C17 125.8(2) . . ?
C26 Si1 C29 106.5(3) . . ?
C23 Si1 C16 110.7(2) . . ?
C23 Si1 C17 122.9(2) . . ?
C23 Si1 C20 110.1(3) . . ?
C2 C1 S1 134.4(2) . . ?
C2 C1 C13 110.9(3) . . ?
C13 C1 S1 114.7(2) . . ?
C11 C12 C13 133.5(2) . . ?
C3 C12 C11 120.3(3) . . ?
C3 C12 C13 106.1(2) . . ?
C12 C11 C6 117.4(3) . . ?
C10 C11 C12 124.7(3) . . ?
C10 C11 C6 117.9(3) . . ?
C1 C2 C3 105.9(2) . . ?
C1 C2 C15 129.7(3) . . ?
C15 C2 C3 124.3(3) . . ?
C14 C14 S1 111.3(3) 2_576 2_576 ?
C13 C14 S1 134.7(2) . 2_576 ?
C13 C14 C14 113.9(3) . 2_576 ?
C1 C13 C12 106.7(2) . . ?
C14 C13 C1 110.2(3) . . ?
C14 C13 C12 143.1(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C12 C3 C2 110.3(3) . . ?
C4 C3 C12 121.8(3) . . ?
C4 C3 C2 127.8(3) . . ?
C16 C15 C2 174.8(3) . . ?
C7 C6 C11 118.6(3) . . ?
C5 C6 C11 120.0(3) . . ?
C5 C6 C7 121.3(3) . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C15 C16 Si1 172.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
Si1 C17 H17 107.8 . . ?
C19 C17 Si1 111.9(3) . . ?
C19 C17 H17 107.8 . . ?
C18 C17 Si1 111.9(3) . . ?
C18 C17 H17 107.8 . . ?
C18 C17 C19 109.4(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C20 H20 108.4 . . ?
C21 C20 Si1 108.7(6) . . ?
C21 C20 H20 108.4 . . ?
C22 C20 Si1 110.7(9) . . ?
C22 C20 H20 108.4 . . ?
C22 C20 C21 112.1(10) . . ?
Si1 C26 H26 108.0 . . ?
C27 C26 Si1 111.7(7) . . ?
C27 C26 H26 108.0 . . ?
C27 C26 C28 108.9(12) . . ?
C28 C26 Si1 112.0(12) . . ?
C28 C26 H26 108.0 . . ?
Si1 C23 H23 107.9 . . ?
C24 C23 Si1 112.0(8) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.4(11) . . ?
C25 C23 Si1 110.7(7) . . ?
C25 C23 H23 107.9 . . ?
Si1 C29 H29 107.7 . . ?
C30 C29 Si1 112.1(7) . . ?
C30 C29 H29 107.7 . . ?
C31 C29 Si1 111.6(8) . . ?
C31 C29 H29 107.7 . . ?
C31 C29 C30 109.9(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 179.7(2) . . . . ?
S1 C1 C2 C15 -3.4(5) . . . . ?
S1 C1 C13 C12 179.85(18) . . . . ?
S1 C1 C13 C14 0.3(3) . . . . ?
S1 C14 C13 C1 -179.9(2) 2_576 . . . ?
S1 C14 C13 C12 0.8(6) 2_576 . . . ?
C1 C2 C3 C12 1.3(3) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C12 C11 C10 C9 -179.4(3) . . . . ?
C12 C11 C6 C7 179.3(3) . . . . ?
C12 C11 C6 C5 -2.0(4) . . . . ?
C12 C3 C4 C5 -0.2(4) . . . . ?
C11 C12 C13 C1 -178.8(3) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C11 C12 C3 C2 178.3(2) . . . . ?
C11 C12 C3 C4 -1.4(4) . . . . ?
C11 C10 C9 C8 0.2(5) . . . . ?
C11 C6 C7 C8 -0.1(4) . . . . ?
C11 C6 C5 C4 0.5(5) . . . . ?
C2 C1 C13 C12 0.4(3) . . . . ?
C2 C1 C13 C14 -179.1(2) . . . . ?
C2 C3 C4 C5 -179.8(3) . . . . ?
C14 S1 C1 C2 179.1(3) 2_576 . . . ?
C14 S1 C1 C13 -0.1(2) 2_576 . . . ?
C14 C14 C13 C1 -0.4(4) 2_576 . . . ?
C14 C14 C13 C12 -179.7(3) 2_576 . . . ?
C13 C1 C2 C3 -1.0(3) . . . . ?
C13 C1 C2 C15 175.9(3) . . . . ?
C13 C12 C11 C10 1.8(5) . . . . ?
C13 C12 C11 C6 -178.5(3) . . . . ?
C13 C12 C3 C2 -1.0(3) . . . . ?
C13 C12 C3 C4 179.3(3) . . . . ?
C10 C11 C6 C7 -1.0(4) . . . . ?
C10 C11 C6 C5 177.7(3) . . . . ?
C10 C9 C8 C7 -1.3(5) . . . . ?
C3 C12 C11 C10 -177.2(3) . . . . ?
C3 C12 C11 C6 2.5(4) . . . . ?
C3 C12 C13 C1 0.4(3) . . . . ?
C3 C12 C13 C14 179.7(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C15 C2 C3 C12 -175.8(3) . . . . ?
C15 C2 C3 C4 3.8(5) . . . . ?
C6 C11 C10 C9 0.9(4) . . . . ?
C9 C8 C7 C6 1.2(5) . . . . ?
C16 Si1 C17 C19 -64.9(3) . . . . ?
C16 Si1 C17 C18 58.3(3) . . . . ?
C16 Si1 C26 C27 -158.9(5) . . . . ?
C16 Si1 C26 C28 -36.4(12) . . . . ?
C16 Si1 C23 C24 157.0(8) . . . . ?
C16 Si1 C23 C25 33.3(9) . . . . ?
C17 Si1 C26 C27 -26.1(7) . . . . ?
C17 Si1 C26 C28 96.3(12) . . . . ?
C17 Si1 C23 C24 26.3(9) . . . . ?
C17 Si1 C23 C25 -97.4(9) . . . . ?
C7 C6 C5 C4 179.1(3) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C20 Si1 C17 C19 -172.1(3) . . . . ?
C20 Si1 C17 C18 -48.9(3) . . . . ?
C20 Si1 C23 C24 -89.9(8) . . . . ?
C20 Si1 C23 C25 146.5(9) . . . . ?
C26 Si1 C17 C19 161.9(3) . . . . ?
C26 Si1 C17 C18 -74.9(4) . . . . ?
C23 Si1 C17 C19 66.6(4) . . . . ?
C23 Si1 C17 C18 -170.2(4) . . . . ?
C29 Si1 C17 C19 43.3(3) . . . . ?
C29 Si1 C17 C18 166.5(3) . . . . ?
C29 Si1 C26 C27 89.4(6) . . . . ?
C29 Si1 C26 C28 -148.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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_mm7k_a
_database_code_depnum_ccdc_archive 'CCDC 2159653'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Si2'
_chemical_formula_weight         713.12

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5267(5)
_cell_length_b                   10.9050(6)
_cell_length_c                   12.0689(6)
_cell_angle_alpha                109.615(2)
_cell_angle_beta                 98.164(2)
_cell_angle_gamma                90.789(3)
_cell_volume                     1044.10(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9198
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.94

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             384
_exptl_transmission_factor_min   0.6548
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014/5)'
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43801
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         30.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6091
_reflns_number_gt                4825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²+0.5915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6091
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.71750(5) 0.22783(4) 0.36509(4) 0.02704(13) Uani 1 1 d . . . . .
C1 C 0.71901(18) 0.62944(14) 0.05389(12) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.62867(19) 0.72023(15) 0.02487(13) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.660351 0.759967 -0.028164 0.030 Uiso 1 1 calc R U . . .
C3 C 0.48716(19) 0.75479(15) 0.07447(13) 0.0254(3) Uani 1 1 d . . . . .
C4 C 0.3891(2) 0.84761(16) 0.04658(15) 0.0321(3) Uani 1 1 d . . . . .
H4 H 0.417644 0.887669 -0.007156 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2540(2) 0.88040(18) 0.09596(17) 0.0376(4) Uani 1 1 d . . . . .
H5 H 0.190627 0.943814 0.077157 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2084(2) 0.82102(19) 0.17411(17) 0.0390(4) Uani 1 1 d . . . . .
H6 H 0.114071 0.844010 0.207558 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2991(2) 0.73020(18) 0.20235(16) 0.0345(4) Uani 1 1 d . . . . .
H7 H 0.266687 0.690142 0.254918 0.041 Uiso 1 1 calc R U . . .
C8 C 0.44097(19) 0.69498(15) 0.15428(13) 0.0262(3) Uani 1 1 d . . . . .
C9 C 0.53669(19) 0.60159(15) 0.18366(14) 0.0269(3) Uani 1 1 d . . . . .
H9 H 0.506983 0.561379 0.236948 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67222(18) 0.56990(14) 0.13460(13) 0.0231(3) Uani 1 1 d . . . . .
C11 C 0.78893(18) 0.47787(14) 0.14827(12) 0.0226(3) Uani 1 1 d . . . . .
C12 C 0.90474(18) 0.47959(14) 0.07764(12) 0.0221(3) Uani 1 1 d . . . . .
C13 C 1.04159(18) 0.40729(14) 0.05962(13) 0.0232(3) Uani 1 1 d . . . . .
H13 H 1.067692 0.346774 0.099430 0.028 Uiso 1 1 calc R U . . .
C14 C 1.13455(17) 0.42737(14) -0.01664(12) 0.0218(3) Uani 1 1 d . . . . .
C15 C 0.77881(18) 0.40005(15) 0.22047(13) 0.0243(3) Uani 1 1 d . . . . .
C16 C 0.7611(2) 0.33550(16) 0.28224(14) 0.0281(3) Uani 1 1 d . . . . .
C17 C 0.8487(3) 0.28519(18) 0.51439(16) 0.0388(4) Uani 1 1 d . . . . .
H17 H 0.818924 0.229077 0.559814 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8236(4) 0.4259(2) 0.5867(2) 0.0583(6) Uani 1 1 d . . . . .
H18A H 0.891028 0.450985 0.664633 0.087 Uiso 1 1 calc R U . . .
H18B H 0.711971 0.433698 0.597512 0.087 Uiso 1 1 calc R U . . .
H18C H 0.851628 0.483547 0.544245 0.087 Uiso 1 1 calc R U . . .
C19 C 1.0260(3) 0.2699(3) 0.5031(2) 0.0587(6) Uani 1 1 d . . . . .
H19A H 1.057674 0.320482 0.455550 0.088 Uiso 1 1 calc R U . . .
H19B H 1.043023 0.177587 0.464122 0.088 Uiso 1 1 calc R U . . .
H19C H 1.089965 0.301751 0.582612 0.088 Uiso 1 1 calc R U . . .
C20 C 0.7460(3) 0.05746(18) 0.27068(18) 0.0411(4) Uani 1 1 d . . . . .
H20 H 0.644283 0.025124 0.214560 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8756(3) 0.0453(2) 0.1934(2) 0.0526(6) Uani 1 1 d . . . . .
H21A H 0.979324 0.069459 0.244349 0.079 Uiso 1 1 calc R U . . .
H21B H 0.857227 0.103540 0.146918 0.079 Uiso 1 1 calc R U . . .
H21C H 0.873455 -0.044989 0.139323 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7733(4) -0.0375(2) 0.3412(2) 0.0600(7) Uani 1 1 d . . . . .
H22A H 0.775091 -0.126609 0.285536 0.090 Uiso 1 1 calc R U . . .
H22B H 0.687191 -0.033462 0.387895 0.090 Uiso 1 1 calc R U . . .
H22C H 0.874973 -0.012682 0.394873 0.090 Uiso 1 1 calc R U . . .
C23 C 0.5046(2) 0.2538(2) 0.3933(2) 0.0461(5) Uani 1 1 d . . . . .
H23 H 0.503538 0.344353 0.450999 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4473(3) 0.1600(4) 0.4522(3) 0.0855(11) Uani 1 1 d . . . . .
H24A H 0.344432 0.184863 0.477060 0.128 Uiso 1 1 calc R U . . .
H24B H 0.524841 0.164632 0.521910 0.128 Uiso 1 1 calc R U . . .
H24C H 0.436227 0.070731 0.395053 0.128 Uiso 1 1 calc R U . . .
C25 C 0.3907(3) 0.2450(3) 0.2825(2) 0.0527(5) Uani 1 1 d . . . . .
H25A H 0.392910 0.158770 0.222052 0.079 Uiso 1 1 calc R U . . .
H25B H 0.422303 0.312488 0.251697 0.079 Uiso 1 1 calc R U . . .
H25C H 0.283050 0.257880 0.302002 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C16 1.8435(15) . ?
Si1 C20 1.865(2) . ?
Si1 C17 1.8818(19) . ?
Si1 C23 1.902(2) . ?
C1 C2 1.369(2) . ?
C1 C10 1.4344(18) . ?
C1 C14 1.462(2) 2_765 ?
C2 C3 1.422(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(2) . ?
C3 C8 1.425(2) . ?
C4 C5 1.369(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(2) . ?
C9 C10 1.369(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.455(2) . ?
C11 C12 1.3970(19) . ?
C11 C15 1.4152(18) . ?
C12 C13 1.419(2) . ?
C12 C14 1.4576(18) 2_765 ?
C13 C14 1.3641(19) . ?
C13 H13 0.9500 . ?
C15 C16 1.206(2) . ?
C17 C18 1.525(3) . ?
C17 C19 1.543(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(3) . ?
C20 C22 1.547(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.511(3) . ?
C23 C24 1.537(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C16 Si1 C20 107.36(8) . . ?
C16 Si1 C17 108.64(8) . . ?
C20 Si1 C17 114.13(9) . . ?
C16 Si1 C23 106.06(8) . . ?
C20 Si1 C23 113.04(10) . . ?
C17 Si1 C23 107.25(10) . . ?
C2 C1 C10 120.34(14) . . ?
C2 C1 C14 132.48(13) . 2_765 ?
C10 C1 C14 107.18(12) . 2_765 ?
C1 C2 C3 119.69(13) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 121.80(14) . . ?
C4 C3 C8 118.47(15) . . ?
C2 C3 C8 119.73(14) . . ?
C5 C4 C3 120.96(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.47(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.27(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.91(16) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 121.40(14) . . ?
C7 C8 C3 118.91(15) . . ?
C9 C8 C3 119.69(14) . . ?
C10 C9 C8 119.44(13) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C1 121.11(14) . . ?
C9 C10 C11 130.60(13) . . ?
C1 C10 C11 108.28(12) . . ?
C12 C11 C15 127.86(14) . . ?
C12 C11 C10 108.52(12) . . ?
C15 C11 C10 123.60(13) . . ?
C11 C12 C13 130.26(13) . . ?
C11 C12 C14 108.91(13) . 2_765 ?
C13 C12 C14 120.83(12) . 2_765 ?
C14 C13 C12 117.94(13) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C12 121.23(14) . 2_765 ?
C13 C14 C1 131.67(13) . 2_765 ?
C12 C14 C1 107.10(12) 2_765 2_765 ?
C16 C15 C11 176.19(17) . . ?
C15 C16 Si1 174.28(15) . . ?
C18 C17 C19 109.97(19) . . ?
C18 C17 Si1 111.99(15) . . ?
C19 C17 Si1 112.18(15) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
Si1 C17 H17 107.5 . . ?
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 . . ?
C21 C20 C22 109.11(19) . . ?
C21 C20 Si1 114.65(14) . . ?
C22 C20 Si1 113.78(15) . . ?
C21 C20 H20 106.2 . . ?
C22 C20 H20 106.2 . . ?
Si1 C20 H20 106.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 110.7(2) . . ?
C25 C23 Si1 112.99(15) . . ?
C24 C23 Si1 111.50(16) . . ?
C25 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
Si1 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         1.059
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_tj350_a
_database_code_depnum_ccdc_archive 'CCDC 2159651'
loop_
_audit_author_name
_audit_author_address
'Jerome Marrot'
;Institut Lavoisier de Versailles
France
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 S2 Si2'
_chemical_formula_weight         775.23

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7487(3)
_cell_length_b                   8.6569(4)
_cell_length_c                   16.4606(8)
_cell_angle_alpha                82.696(2)
_cell_angle_beta                 89.654(2)
_cell_angle_gamma                84.504(2)
_cell_volume                     1090.16(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.96

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   0.7096
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.210
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2016/2)'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47975
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6336
_reflns_number_gt                5329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.4662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6336
_refine_ls_number_parameters     269
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.18244(6) 0.65507(6) 0.14715(3) 0.04114(13) Uani 1 1 d . . . . .
S1 S 0.36341(5) 1.01886(4) 0.38662(2) 0.03023(10) Uani 1 1 d . . . . .
C1 C 0.55818(18) 0.93635(16) 0.52083(8) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.58171(18) 0.81102(16) 0.47861(8) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.66919(18) 0.65353(16) 0.48443(9) 0.0271(3) Uani 1 1 d . . . . .
C4 C 0.77157(19) 0.56597(18) 0.54704(9) 0.0304(3) Uani 1 1 d . . . . .
H4 H 0.795405 0.608623 0.595036 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8362(2) 0.41677(18) 0.53680(10) 0.0341(3) Uani 1 1 d . . . . .
H5 H 0.903786 0.356460 0.578739 0.041 Uiso 1 1 calc R U . . .
C6 C 0.80348(19) 0.35151(17) 0.46449(10) 0.0322(3) Uani 1 1 d . . . . .
C7 C 0.8786(2) 0.19981(19) 0.45259(12) 0.0409(4) Uani 1 1 d . . . . .
H7 H 0.951021 0.141897 0.493436 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8473(2) 0.1370(2) 0.38305(13) 0.0462(4) Uani 1 1 d . . . . .
H8 H 0.898145 0.036363 0.376400 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7396(2) 0.2214(2) 0.32116(12) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.718416 0.176568 0.273513 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6652(2) 0.36855(19) 0.32967(11) 0.0374(3) Uani 1 1 d . . . . .
H10 H 0.593035 0.423728 0.287890 0.045 Uiso 1 1 calc R U . . .
C11 C 0.69619(18) 0.43822(17) 0.40100(9) 0.0300(3) Uani 1 1 d . . . . .
C12 C 0.62754(18) 0.59098(16) 0.41347(9) 0.0277(3) Uani 1 1 d . . . . .
C13 C 0.50673(18) 0.70772(17) 0.36228(9) 0.0280(3) Uani 1 1 d . . . . .
C14 C 0.48506(18) 0.83712(16) 0.40268(9) 0.0276(3) Uani 1 1 d . . . . .
C15 C 0.4149(2) 0.68888(18) 0.29062(9) 0.0314(3) Uani 1 1 d . . . . .
C16 C 0.3267(2) 0.6753(2) 0.23253(10) 0.0386(3) Uani 1 1 d . . . . .
C17 C 0.2004(3) 0.4437(2) 0.13147(11) 0.0454(4) Uani 1 1 d . . . . .
H17 H 0.119458 0.433071 0.086653 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1482(4) 0.3377(3) 0.20701(18) 0.0827(8) Uani 1 1 d . . . . .
H18A H 0.152698 0.230816 0.194656 0.124 Uiso 1 1 calc R U . . .
H18B H 0.031301 0.371961 0.222706 0.124 Uiso 1 1 calc R U . . .
H18C H 0.227565 0.343026 0.251723 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3820(3) 0.3859(3) 0.10521(16) 0.0644(6) Uani 1 1 d . . . . .
H19A H 0.465457 0.400014 0.146661 0.097 Uiso 1 1 calc R U . . .
H19B H 0.409995 0.445051 0.053562 0.097 Uiso 1 1 calc R U . . .
H19C H 0.385791 0.275782 0.098726 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2737(3) 0.7745(3) 0.05469(13) 0.0604(6) Uani 1 1 d . . . . .
H20 H 0.393513 0.726635 0.048397 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1795(4) 0.7606(4) -0.02528(15) 0.0785(8) Uani 1 1 d . . . . .
H21A H 0.058575 0.799787 -0.021397 0.118 Uiso 1 1 calc R U . . .
H21B H 0.187375 0.651732 -0.034589 0.118 Uiso 1 1 calc R U . . .
H21C H 0.232880 0.821493 -0.070478 0.118 Uiso 1 1 calc R U . . .
C22 C 0.2910(5) 0.9422(3) 0.0673(2) 0.0949(10) Uani 1 1 d . . . . .
H22A H 0.343226 0.995579 0.019340 0.142 Uiso 1 1 calc R U . . .
H22B H 0.363590 0.944264 0.114914 0.142 Uiso 1 1 calc R U . . .
H22C H 0.177123 0.994508 0.075900 0.142 Uiso 1 1 calc R U . . .
C23A C -0.0373(5) 0.7592(7) 0.1596(3) 0.0508(10) Uani 0.5 1 d . . P A 1
H23A H -0.036996 0.866061 0.129923 0.061 Uiso 0.5 1 calc R U P A 1
C25A C -0.0805(10) 0.7757(11) 0.2475(5) 0.080(2) Uani 0.5 1 d . . P A 1
H25A H -0.194282 0.832172 0.250327 0.120 Uiso 0.5 1 calc R U P A 1
H25B H 0.005335 0.832858 0.270304 0.120 Uiso 0.5 1 calc R U P A 1
H25C H -0.080425 0.672726 0.278654 0.120 Uiso 0.5 1 calc R U P A 1
C23B C -0.0494(5) 0.6882(5) 0.1931(3) 0.0432(8) Uani 0.5 1 d D . P A 2
H23B H -0.065574 0.605699 0.239239 0.052 Uiso 0.5 1 calc R U P A 2
C25B C -0.0760(13) 0.8520(7) 0.2229(6) 0.077(2) Uani 0.5 1 d D . P A 2
H25D H -0.071581 0.932458 0.176393 0.115 Uiso 0.5 1 calc R U P A 2
H25E H 0.014935 0.861735 0.261674 0.115 Uiso 0.5 1 calc R U P A 2
H25F H -0.187910 0.864200 0.249260 0.115 Uiso 0.5 1 calc R U P A 2
C24 C -0.1858(3) 0.6827(4) 0.12369(19) 0.0877(10) Uani 1 1 d . . . . .
H24A H -0.295664 0.724665 0.144313 0.131 Uiso 1 1 calc R U . A 1
H24B H -0.170199 0.570482 0.139666 0.131 Uiso 1 1 calc R U . A 1
H24C H -0.185044 0.704801 0.064428 0.131 Uiso 1 1 calc R U . A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C16 1.8368(17) . ?
Si1 C23A 1.872(4) . ?
Si1 C17 1.8722(19) . ?
Si1 C20 1.900(3) . ?
Si1 C23B 1.955(4) . ?
S1 C1 1.7455(14) 2_676 ?
S1 C14 1.7455(15) . ?
C1 C2 1.3585(19) . ?
C1 C1 1.457(3) 2_676 ?
C2 C14 1.4426(19) . ?
C2 C3 1.4553(19) . ?
C3 C12 1.4002(19) . ?
C3 C4 1.401(2) . ?
C4 C5 1.370(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.415(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.421(2) . ?
C6 C11 1.428(2) . ?
C7 C8 1.361(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.404(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.371(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.418(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.417(2) . ?
C12 C13 1.490(2) . ?
C13 C14 1.3702(19) . ?
C13 C15 1.416(2) . ?
C15 C16 1.203(2) . ?
C17 C18 1.525(3) . ?
C17 C19 1.526(3) . ?
C17 H17 0.9900 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C22 1.512(4) . ?
C20 C21 1.533(3) . ?
C20 H20 0.9900 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23A C25A 1.505(8) . ?
C23A C24 1.538(5) . ?
C23A H23A 0.9900 . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A H25C 0.9700 . ?
C23B C25B 1.553(8) . ?
C23B C24 1.570(5) . ?
C23B H23B 0.9900 . ?
C25B H25D 0.9700 . ?
C25B H25E 0.9700 . ?
C25B H25F 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?

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
C16 Si1 C23A 111.08(15) . . ?
C16 Si1 C17 107.85(9) . . ?
C23A Si1 C17 119.09(18) . . ?
C16 Si1 C20 104.92(9) . . ?
C23A Si1 C20 103.38(19) . . ?
C17 Si1 C20 109.58(9) . . ?
C16 Si1 C23B 103.45(14) . . ?
C17 Si1 C23B 103.17(14) . . ?
C20 Si1 C23B 126.70(16) . . ?
C1 S1 C14 89.50(7) 2_676 . ?
C2 C1 C1 112.91(15) . 2_676 ?
C2 C1 S1 134.78(11) . 2_676 ?
C1 C1 S1 112.31(13) 2_676 2_676 ?
C1 C2 C14 111.64(13) . . ?
C1 C2 C3 141.46(13) . . ?
C14 C2 C3 106.87(12) . . ?
C12 C3 C4 121.78(13) . . ?
C12 C3 C2 107.29(12) . . ?
C4 C3 C2 130.87(13) . . ?
C5 C4 C3 118.56(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.45(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 121.04(15) . . ?
C5 C6 C11 120.54(14) . . ?
C7 C6 C11 118.41(15) . . ?
C8 C7 C6 121.10(17) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.46(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.54(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.52(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 123.89(14) . . ?
C12 C11 C6 117.16(13) . . ?
C10 C11 C6 118.96(14) . . ?
C3 C12 C11 120.43(13) . . ?
C3 C12 C13 108.81(12) . . ?
C11 C12 C13 130.75(13) . . ?
C14 C13 C15 124.71(13) . . ?
C14 C13 C12 106.35(12) . . ?
C15 C13 C12 128.63(13) . . ?
C13 C14 C2 110.65(13) . . ?
C13 C14 S1 135.65(11) . . ?
C2 C14 S1 113.63(10) . . ?
C16 C15 C13 175.54(17) . . ?
C15 C16 Si1 177.15(15) . . ?
C18 C17 C19 109.3(2) . . ?
C18 C17 Si1 112.71(15) . . ?
C19 C17 Si1 112.31(14) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
Si1 C17 H17 107.4 . . ?
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 . . ?
C22 C20 C21 112.8(2) . . ?
C22 C20 Si1 113.30(19) . . ?
C21 C20 Si1 112.92(18) . . ?
C22 C20 H20 105.7 . . ?
C21 C20 H20 105.7 . . ?
Si1 C20 H20 105.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25A C23A C24 107.6(5) . . ?
C25A C23A Si1 112.9(4) . . ?
C24 C23A Si1 114.0(3) . . ?
C25A C23A H23A 107.3 . . ?
C24 C23A H23A 107.3 . . ?
Si1 C23A H23A 107.3 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C25B C23B C24 108.3(5) . . ?
C25B C23B Si1 110.2(4) . . ?
C24 C23B Si1 108.2(3) . . ?
C25B C23B H23B 110.1 . . ?
C24 C23B H23B 110.1 . . ?
Si1 C23B H23B 110.1 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23A C24 H24A 109.5 . . ?
C23A C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23A C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.050



