# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_12869
_database_code_depnum_ccdc_archive 'CCDC 2209523'
loop_
_audit_author_name
_audit_author_address
ah
;the
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-12-21 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            'C48 H48 S2 Si2'
_chemical_formula_weight         745.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.1046(7)
_cell_length_b                   7.8073(6)
_cell_length_c                   15.4040(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.618(7)
_cell_angle_gamma                90
_cell_volume                     1072.53(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1991
_cell_measurement_theta_min      4.9440
_cell_measurement_theta_max      71.0100

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.886
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_T_min  0.55940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3868
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         67.169
_diffrn_reflns_theta_full        67.169
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_point_group_measured_fraction_full 0.731
_reflns_number_total             2808
_reflns_number_gt                2436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.358
_reflns_Friedel_fraction_max     0.419
_reflns_Friedel_fraction_full    0.419

_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration RM
_refine_ls_number_reflns         2808
_refine_ls_number_parameters     243
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.994
_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 0.75550(11) 1.04130(15) 0.22220(6) 0.0497(3) Uani 1 1 d . . . . .
S1 S 1.04976(12) 0.60743(17) 0.06383(7) 0.0707(4) Uani 1 1 d . . . . .
C1 C 0.6220(4) 0.9668(6) 0.2928(2) 0.0492(9) Uani 1 1 d . . . . .
C2 C 0.6320(4) 0.8063(6) 0.3362(2) 0.0521(9) Uani 1 1 d . . . . .
C3 C 0.5310(5) 0.7681(6) 0.3911(3) 0.0635(11) Uani 1 1 d . . . . .
H3 H 0.539258 0.663018 0.420103 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4219(5) 0.8778(7) 0.4037(3) 0.0652(12) Uani 1 1 d . . . . .
C5 C 0.4133(5) 1.0356(8) 0.3627(3) 0.0687(12) Uani 1 1 d . . . . .
H5 H 0.341136 1.113673 0.372426 0.082 Uiso 1 1 calc R U . . .
C6 C 0.5102(5) 1.0805(6) 0.3073(3) 0.0602(11) Uani 1 1 d . . . . .
C7 C 0.8986(4) 1.1826(5) 0.2911(3) 0.0499(9) Uani 1 1 d . . . . .
C8 C 0.9322(5) 1.1657(7) 0.3830(3) 0.0699(13) Uani 1 1 d . . . . .
H8 H 0.880421 1.085796 0.410145 0.084 Uiso 1 1 calc R U . . .
C9 C 1.0413(6) 1.2660(9) 0.4344(4) 0.0928(18) Uani 1 1 d . . . . .
H9 H 1.062734 1.252227 0.495660 0.111 Uiso 1 1 calc R U . . .
C10 C 1.1176(6) 1.3848(8) 0.3962(4) 0.0904(18) Uani 1 1 d . . . . .
H10 H 1.191084 1.451468 0.431295 0.108 Uiso 1 1 calc R U . . .
C11 C 1.0865(6) 1.4063(7) 0.3061(4) 0.0876(17) Uani 1 1 d . . . . .
H11 H 1.138416 1.487435 0.279895 0.105 Uiso 1 1 calc R U . . .
C12 C 0.9766(5) 1.3061(7) 0.2542(3) 0.0716(13) Uani 1 1 d . . . . .
H12 H 0.954894 1.322258 0.193172 0.086 Uiso 1 1 calc R U . . .
C13 C 0.8560(4) 0.8720(6) 0.1696(2) 0.0506(9) Uani 1 1 d . . . . .
C14 C 1.0067(4) 0.8702(6) 0.1825(2) 0.0529(10) Uani 1 1 d . . . . .
H14 H 1.054839 0.953442 0.221187 0.064 Uiso 1 1 calc R U . . .
C15 C 1.1045(4) 0.7604(6) 0.1460(2) 0.0517(9) Uani 1 1 d . . . . .
C16 C 1.2577(4) 0.7567(7) 0.1719(3) 0.0616(11) Uani 1 1 d . . . . .
H16 H 1.310183 0.829354 0.215092 0.074 Uiso 1 1 calc R U . . .
C17 C 1.3285(5) 0.6350(7) 0.1281(3) 0.0694(12) Uani 1 1 d . . . . .
H17 H 1.431680 0.617831 0.139397 0.083 Uiso 1 1 calc R U . . .
C18 C 1.2314(5) 0.5457(8) 0.0679(3) 0.0778(13) Uani 1 1 d . . . . .
H18 H 1.259408 0.460127 0.032561 0.093 Uiso 1 1 calc R U . . .
C19 C 0.7674(4) 0.7499(6) 0.1121(2) 0.0525(10) Uani 1 1 d . . . . .
C20 C 0.6975(4) 0.6476(6) 0.0642(3) 0.0596(11) Uani 1 1 d . . . . .
C21 C 0.6248(5) 0.5121(9) 0.0056(3) 0.0936(19) Uani 1 1 d . . . . .
H21A H 0.698102 0.454626 -0.020793 0.140 Uiso 1 1 calc R U . . .
H21B H 0.549138 0.561188 -0.040080 0.140 Uiso 1 1 calc R U . . .
H21C H 0.579336 0.431386 0.039168 0.140 Uiso 1 1 calc R U . . .
C22 C 0.7484(5) 0.6747(7) 0.3267(3) 0.0726(13) Uani 1 1 d . . . . .
H22A H 0.749745 0.586351 0.370167 0.109 Uiso 1 1 calc R U . . .
H22B H 0.845107 0.728303 0.335335 0.109 Uiso 1 1 calc R U . . .
H22C H 0.724475 0.625457 0.268416 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3094(7) 0.8307(9) 0.4608(4) 0.101(2) Uani 1 1 d . . . . .
H23A H 0.287868 0.929815 0.492955 0.151 Uiso 1 1 calc R U . . .
H23B H 0.350803 0.742352 0.501881 0.151 Uiso 1 1 calc R U . . .
H23C H 0.218545 0.790091 0.423619 0.151 Uiso 1 1 calc R U . . .
C24 C 0.4923(6) 1.2576(7) 0.2657(4) 0.0911(17) Uani 1 1 d . . . . .
H24A H 0.588910 1.310905 0.272037 0.137 Uiso 1 1 calc R U . . .
H24B H 0.429159 1.326112 0.294783 0.137 Uiso 1 1 calc R U . . .
H24C H 0.447549 1.247766 0.203875 0.137 Uiso 1 1 calc R U . . .
H1 H 0.678(4) 1.134(6) 0.145(2) 0.061(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C7 1.866(4) . ?
Si1 C1 1.879(4) . ?
Si1 C13 1.881(4) . ?
S1 C18 1.711(4) . ?
S1 C15 1.738(4) . ?
C1 C6 1.402(6) . ?
C1 C2 1.414(6) . ?
C2 C3 1.401(6) . ?
C2 C22 1.504(6) . ?
C3 C4 1.356(6) . ?
C4 C5 1.379(7) . ?
C4 C23 1.524(6) . ?
C5 C6 1.391(6) . ?
C6 C24 1.519(7) . ?
C7 C12 1.385(6) . ?
C7 C8 1.394(5) . ?
C8 C9 1.382(7) . ?
C9 C10 1.363(8) . ?
C10 C11 1.369(8) . ?
C11 C12 1.389(7) . ?
C13 C14 1.346(5) . ?
C13 C19 1.435(6) . ?
C14 C15 1.430(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.395(6) . ?
C17 C18 1.341(7) . ?
C19 C20 1.182(6) . ?
C20 C21 1.460(7) . ?

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
C7 Si1 C1 108.22(17) . . ?
C7 Si1 C13 108.40(17) . . ?
C1 Si1 C13 117.35(19) . . ?
C18 S1 C15 91.9(2) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 Si1 118.1(3) . . ?
C2 C1 Si1 124.1(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C22 118.3(4) . . ?
C1 C2 C22 122.6(4) . . ?
C4 C3 C2 122.8(5) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C23 121.8(5) . . ?
C5 C4 C23 119.8(5) . . ?
C4 C5 C6 121.5(4) . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C24 117.5(4) . . ?
C1 C6 C24 121.9(4) . . ?
C12 C7 C8 117.2(4) . . ?
C12 C7 Si1 122.4(3) . . ?
C8 C7 Si1 120.4(3) . . ?
C9 C8 C7 120.9(5) . . ?
C10 C9 C8 120.5(5) . . ?
C9 C10 C11 120.1(5) . . ?
C10 C11 C12 119.5(5) . . ?
C7 C12 C11 121.7(5) . . ?
C14 C13 C19 120.9(4) . . ?
C14 C13 Si1 120.9(3) . . ?
C19 C13 Si1 118.1(3) . . ?
C13 C14 C15 130.2(4) . . ?
C16 C15 C14 125.1(4) . . ?
C16 C15 S1 108.8(3) . . ?
C14 C15 S1 126.0(3) . . ?
C15 C16 C17 114.5(4) . . ?
C18 C17 C16 112.6(4) . . ?
C17 C18 S1 112.2(4) . . ?
C20 C19 C13 178.4(4) . . ?
C19 C20 C21 174.4(5) . . ?

_refine_diff_density_max         0.142
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.039



