# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2047237'
loop_
_audit_author_name
_audit_author_address
'Fedor Dolgushin'
;Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2020-11-30 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H34 S3 Si'
_chemical_formula_sum            'C27 H34 S3 Si'
_chemical_formula_weight         482.81

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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   14.6919(5)
_cell_length_b                   14.6919(5)
_cell_length_c                   6.9649(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1301.97(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      33.52

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.344
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22615
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1364
_reflns_number_gt                1332
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0320P)²+0.8527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1364
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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 0.3333 0.6667 0.65280(16) 0.0155(2) Uani 0.5 3 d S T P . .
H1 H 0.3333 0.6667 0.445(8) 0.024(13) Uiso 0.5 3 d S . P . .
S1 S 0.65558(3) 1.08094(3) 0.7500 0.02427(13) Uani 1 2 d S T P . .
C1 C 0.47194(11) 0.75705(11) 0.7500 0.0235(3) Uani 1 2 d S T P . .
H1A H 0.5213 0.7481 0.6736 0.028 Uiso 0.5 1 d R U P . .
H1B H 0.4759 0.7362 0.8789 0.028 Uiso 0.5 1 d R U P . .
C2 C 0.50408(12) 0.87413(12) 0.7500 0.0273(4) Uani 1 2 d S T P . .
H2A H 0.4754 0.8891 0.8615 0.033 Uiso 1 1 d R U . . .
C3 C 0.62313(11) 0.94445(11) 0.7500 0.0189(3) Uani 1 2 d S T P . .
H3A H 0.6524 0.9303 0.8617 0.023 Uiso 1 1 d R U . . .
C4 C 0.79417(12) 1.15045(12) 0.7500 0.0215(3) Uani 1 2 d S T P . .
C5 C 0.85534(13) 1.10252(14) 0.7500 0.0331(4) Uani 1 2 d S T P . .
H5A H 0.8226 1.0280 0.7500 0.040 Uiso 1 2 calc R U P . .
C6 C 0.96469(14) 1.16386(16) 0.7500 0.0390(5) Uani 1 2 d S T P . .
H6A H 1.0061 1.1307 0.7500 0.047 Uiso 1 2 calc R U P . .
C7 C 1.01342(13) 1.27202(15) 0.7500 0.0346(4) Uani 1 2 d S T P . .
H7A H 1.0879 1.3132 0.7500 0.042 Uiso 1 2 calc R U P . .
C8 C 0.95310(14) 1.32021(13) 0.7500 0.0308(4) Uani 1 2 d S T P . .
H8A H 0.9865 1.3947 0.7500 0.037 Uiso 1 2 calc R U P . .
C9 C 0.84408(13) 1.26044(12) 0.7500 0.0242(3) Uani 1 2 d S T P . .
H9A H 0.8033 1.2942 0.7500 0.029 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si1 1.354(2) 10_557 ?
Si1 C1 1.9142(14) 3_565 ?
Si1 C1 1.9143(14) . ?
Si1 C1 1.9143(14) 2_665 ?
Si1 H1 1.45(6) . ?
S1 C4 1.7633(15) . ?
S1 C3 1.8145(14) . ?
C1 C2 1.539(2) . ?
C1 Si1 1.9142(14) 10_557 ?
C1 H1A 0.9601 . ?
C1 H1B 0.9600 . ?
C2 C3 1.523(2) . ?
C2 H2A 0.9600 . ?
C3 H3A 0.9600 . ?
C4 C5 1.392(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.395(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(2) . ?
C8 H8A 0.9500 . ?
C9 H9A 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
Si1 Si1 C1 69.29(3) 10_557 3_565 ?
Si1 Si1 C1 69.29(3) 10_557 . ?
C1 Si1 C1 108.21(4) 3_565 . ?
Si1 Si1 C1 69.29(3) 10_557 2_665 ?
C1 Si1 C1 108.20(4) 3_565 2_665 ?
C1 Si1 C1 108.20(4) . 2_665 ?
Si1 Si1 H1 180.00(2) 10_557 . ?
C1 Si1 H1 110.71(4) 3_565 . ?
C1 Si1 H1 110.71(4) . . ?
C1 Si1 H1 110.71(4) 2_665 . ?
C4 S1 C3 103.25(7) . . ?
C2 C1 Si1 113.63(9) . 10_557 ?
C2 C1 Si1 113.63(9) . . ?
Si1 C1 Si1 41.42(7) 10_557 . ?
C2 C1 H1A 108.8 . . ?
Si1 C1 H1A 135.6 10_557 . ?
Si1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Si1 C1 H1B 70.2 10_557 . ?
Si1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.39(12) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.4 . . ?
C2 C3 S1 109.13(10) . . ?
C2 C3 H3A 109.8 . . ?
S1 C3 H3A 109.9 . . ?
C5 C4 C9 119.04(14) . . ?
C5 C4 S1 123.91(12) . . ?
C9 C4 S1 117.05(12) . . ?
C4 C5 C6 119.99(16) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C7 C6 C5 120.76(18) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 119.58(16) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 120.50(16) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C8 C9 C4 120.14(16) . . ?
C8 C9 H9A 119.9 . . ?
C4 C9 H9A 119.9 . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.058

