# 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_mo211007a
_database_code_depnum_ccdc_archive 'CCDC 2204233'
loop_
_audit_author_name
_audit_author_address
'Zhikuan Zhou'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 S2 Si'
_chemical_formula_sum            'C50 H40 S2 Si'
_chemical_formula_weight         733.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.455(4)
_cell_length_b                   10.2558(18)
_cell_length_c                   17.933(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.312(3)
_cell_angle_gamma                90
_cell_volume                     3882.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8939.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.468
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3368
_reflns_number_total             5441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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 0.41147(2) 0.46582(5) 0.68350(3) 0.05401(17) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.72150(7) 0.750000 0.03613(18) Uani 1 2 d S T P . .
C1 C 0.43390(8) 0.61855(17) 0.66829(11) 0.0383(4) Uani 1 1 d . . . . .
C2 C 0.39366(8) 0.65594(17) 0.58502(11) 0.0397(4) Uani 1 1 d . . . . .
H2 H 0.397696 0.735768 0.563653 0.048 Uiso 1 1 calc R U . . .
C3 C 0.34492(8) 0.56496(17) 0.53261(11) 0.0373(4) Uani 1 1 d . . . . .
C4 C 0.34952(9) 0.45751(19) 0.57989(12) 0.0487(5) Uani 1 1 d . . . . .
H4 H 0.321877 0.387070 0.558109 0.058 Uiso 1 1 calc R U . . .
C5 C 0.29514(8) 0.58476(17) 0.44071(11) 0.0370(4) Uani 1 1 d . . . . .
C6 C 0.30521(8) 0.65175(17) 0.38414(11) 0.0372(4) Uani 1 1 d . . . . .
C7 C 0.36841(8) 0.70323(18) 0.40327(11) 0.0397(4) Uani 1 1 d . . . . .
C8 C 0.41896(10) 0.6225(2) 0.42309(14) 0.0585(6) Uani 1 1 d . . . . .
H8 H 0.414819 0.533240 0.427849 0.070 Uiso 1 1 calc R U . . .
C9 C 0.47602(11) 0.6719(3) 0.43611(17) 0.0789(8) Uani 1 1 d . . . . .
H9 H 0.509310 0.615959 0.447613 0.095 Uiso 1 1 calc R U . . .
C10 C 0.48281(12) 0.8049(3) 0.43179(17) 0.0825(9) Uani 1 1 d . . . . .
H10 H 0.521219 0.839051 0.442023 0.099 Uiso 1 1 calc R U . . .
C11 C 0.43294(12) 0.8867(3) 0.41242(15) 0.0709(7) Uani 1 1 d . . . . .
H11 H 0.437792 0.976282 0.410053 0.085 Uiso 1 1 calc R U . . .
C12 C 0.37572(10) 0.8367(2) 0.39648(12) 0.0500(5) Uani 1 1 d . . . . .
H12 H 0.341668 0.892480 0.381046 0.060 Uiso 1 1 calc R U . . .
C13 C 0.25333(8) 0.68311(17) 0.29407(11) 0.0388(4) Uani 1 1 d . . . . .
C14 C 0.25731(10) 0.63736(19) 0.22406(12) 0.0488(5) Uani 1 1 d . . . . .
H14 H 0.291079 0.584603 0.233199 0.059 Uiso 1 1 calc R U . . .
C15 C 0.21108(12) 0.6701(2) 0.14052(14) 0.0641(7) Uani 1 1 d . . . . .
H15 H 0.213501 0.638008 0.093769 0.077 Uiso 1 1 calc R U . . .
C16 C 0.16164(10) 0.7500(2) 0.12682(15) 0.0672(7) Uani 1 1 d . . . . .
H16 H 0.130650 0.771846 0.070811 0.081 Uiso 1 1 calc R U . . .
C17 C 0.15808(10) 0.7972(2) 0.19534(16) 0.0643(7) Uani 1 1 d . . . . .
H17 H 0.125103 0.852696 0.185930 0.077 Uiso 1 1 calc R U . . .
C18 C 0.20333(9) 0.7630(2) 0.27885(14) 0.0509(5) Uani 1 1 d . . . . .
H18 H 0.199984 0.794134 0.325101 0.061 Uiso 1 1 calc R U . . .
C19 C 0.23207(8) 0.52324(16) 0.41304(11) 0.0347(4) Uani 1 1 d . . . . .
C20 C 0.20455(9) 0.43727(17) 0.34367(12) 0.0403(4) Uani 1 1 d . . . . .
H20 H 0.224752 0.419849 0.312580 0.048 Uiso 1 1 calc R U . . .
C21 C 0.11635(9) 0.4033(2) 0.36440(13) 0.0484(5) Uani 1 1 d . . . . .
H21 H 0.077797 0.363315 0.348141 0.058 Uiso 1 1 calc R U . . .
C22 C 0.14741(9) 0.37730(19) 0.32036(13) 0.0477(5) Uani 1 1 d . . . . .
H22 H 0.129953 0.318862 0.274434 0.057 Uiso 1 1 calc R U . . .
C23 C 0.14249(9) 0.4891(2) 0.43282(13) 0.0485(5) Uani 1 1 d . . . . .
H23 H 0.121352 0.507506 0.462538 0.058 Uiso 1 1 calc R U . . .
C24 C 0.20005(9) 0.54778(19) 0.45752(12) 0.0445(5) Uani 1 1 d . . . . .
H24 H 0.217647 0.604418 0.504432 0.053 Uiso 1 1 calc R U . . .
C25 C 0.47525(9) 0.8288(2) 0.81132(14) 0.0548(5) Uani 1 1 d . . . . .
H25A H 0.435957 0.870722 0.771924 0.082 Uiso 1 1 calc R U . . .
H25B H 0.507194 0.893787 0.841808 0.082 Uiso 1 1 calc R U . . .
H25C H 0.469826 0.777447 0.851864 0.082 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 C1 1.7262(19) . ?
S1 C4 1.7068(19) . ?
Si1 C1 1.8665(18) . ?
Si1 C1 1.8665(18) 2_656 ?
Si1 C25 1.860(2) 2_656 ?
Si1 C25 1.860(2) . ?
C1 C2 1.365(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.430(2) . ?
C3 C4 1.360(3) . ?
C3 C5 1.488(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.347(2) . ?
C5 C19 1.500(2) . ?
C6 C7 1.500(2) . ?
C6 C13 1.501(2) . ?
C7 C8 1.377(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(3) . ?
C13 C18 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(2) . ?
C19 C24 1.394(3) . ?
C20 H20 0.9300 . ?
C20 C22 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(3) . ?
C21 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C4 S1 C1 92.96(9) . . ?
C1 Si1 C1 111.11(11) . 2_656 ?
C25 Si1 C1 112.80(9) 2_656 2_656 ?
C25 Si1 C1 106.39(9) 2_656 . ?
C25 Si1 C1 112.80(9) . . ?
C25 Si1 C1 106.38(9) . 2_656 ?
C25 Si1 C25 107.41(15) 2_656 . ?
S1 C1 Si1 127.42(10) . . ?
C2 C1 S1 108.47(13) . . ?
C2 C1 Si1 124.10(14) . . ?
C1 C2 H2 122.0 . . ?
C1 C2 C3 115.94(16) . . ?
C3 C2 H2 122.0 . . ?
C2 C3 C5 125.71(15) . . ?
C4 C3 C2 109.86(15) . . ?
C4 C3 C5 124.41(16) . . ?
S1 C4 H4 123.6 . . ?
C3 C4 S1 112.76(14) . . ?
C3 C4 H4 123.6 . . ?
C3 C5 C19 116.03(15) . . ?
C6 C5 C3 123.05(16) . . ?
C6 C5 C19 120.91(15) . . ?
C5 C6 C7 124.50(15) . . ?
C5 C6 C13 122.90(15) . . ?
C7 C6 C13 112.60(14) . . ?
C8 C7 C6 122.33(17) . . ?
C8 C7 C12 118.35(18) . . ?
C12 C7 C6 119.24(17) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C6 119.57(17) . . ?
C18 C13 C6 121.55(17) . . ?
C18 C13 C14 118.77(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.6(2) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C5 121.02(16) . . ?
C20 C19 C24 117.93(16) . . ?
C24 C19 C5 121.02(16) . . ?
C19 C20 H20 119.6 . . ?
C22 C20 C19 120.73(18) . . ?
C22 C20 H20 119.6 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C23 119.68(18) . . ?
C23 C21 H21 120.2 . . ?
C20 C22 H22 119.7 . . ?
C21 C22 C20 120.54(18) . . ?
C21 C22 H22 119.7 . . ?
C21 C23 H23 119.9 . . ?
C21 C23 C24 120.22(19) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.88(18) . . ?
C23 C24 H24 119.6 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 0.0(2) . . . . ?
Si1 C1 C2 C3 -178.49(14) . . . . ?
C1 S1 C4 C3 0.86(18) . . . . ?
C1 Si1 C1 S1 30.60(9) 2_656 . . . ?
C1 Si1 C1 C2 -151.15(19) 2_656 . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C5 179.00(17) . . . . ?
C2 C3 C4 S1 -1.0(2) . . . . ?
C2 C3 C5 C6 33.9(3) . . . . ?
C2 C3 C5 C19 -147.10(18) . . . . ?
C3 C5 C6 C7 6.2(3) . . . . ?
C3 C5 C6 C13 -173.66(16) . . . . ?
C3 C5 C19 C20 -124.33(18) . . . . ?
C3 C5 C19 C24 53.9(2) . . . . ?
C4 S1 C1 Si1 177.98(14) . . . . ?
C4 S1 C1 C2 -0.50(16) . . . . ?
C4 C3 C5 C6 -147.9(2) . . . . ?
C4 C3 C5 C19 31.1(3) . . . . ?
C5 C3 C4 S1 -179.39(15) . . . . ?
C5 C6 C7 C8 62.4(3) . . . . ?
C5 C6 C7 C12 -121.0(2) . . . . ?
C5 C6 C13 C14 -119.8(2) . . . . ?
C5 C6 C13 C18 64.0(3) . . . . ?
C5 C19 C20 C22 177.71(16) . . . . ?
C5 C19 C24 C23 -178.80(17) . . . . ?
C6 C5 C19 C20 54.7(2) . . . . ?
C6 C5 C19 C24 -127.1(2) . . . . ?
C6 C7 C8 C9 176.6(2) . . . . ?
C6 C7 C12 C11 -179.07(18) . . . . ?
C6 C13 C14 C15 -177.29(17) . . . . ?
C6 C13 C18 C17 175.94(18) . . . . ?
C7 C6 C13 C14 60.3(2) . . . . ?
C7 C6 C13 C18 -115.85(19) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C8 C7 C12 C11 -2.4(3) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C7 2.7(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
C13 C6 C7 C8 -117.7(2) . . . . ?
C13 C6 C7 C12 58.9(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C16 C17 C18 C13 1.4(3) . . . . ?
C18 C13 C14 C15 -1.1(3) . . . . ?
C19 C5 C6 C7 -172.69(17) . . . . ?
C19 C5 C6 C13 7.4(3) . . . . ?
C19 C20 C22 C21 1.1(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C21 C23 C24 C19 1.1(3) . . . . ?
C22 C21 C23 C24 -0.5(3) . . . . ?
C23 C21 C22 C20 -0.5(3) . . . . ?
C24 C19 C20 C22 -0.6(3) . . . . ?
C25 Si1 C1 S1 153.73(13) 2_656 . . . ?
C25 Si1 C1 S1 -88.76(15) . . . . ?
C25 Si1 C1 C2 -28.02(19) 2_656 . . . ?
C25 Si1 C1 C2 89.49(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo211022a
_database_code_depnum_ccdc_archive 'CCDC 2204234'
loop_
_audit_author_name
_audit_author_address
'Zhikuan Zhou'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H46 S2 Si2'
_chemical_formula_sum            'C52 H46 S2 Si2'
_chemical_formula_weight         791.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.971(3)
_cell_length_b                   10.036(3)
_cell_length_c                   12.357(3)
_cell_angle_alpha                107.874(5)
_cell_angle_beta                 109.985(5)
_cell_angle_gamma                90.207(5)
_cell_volume                     1097.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0407 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9756
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3461
_reflns_number_total             5585
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.054
_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)+(0.0544P)²+0.0342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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 0.28885(6) 0.71597(5) 0.79702(4) 0.05717(17) Uani 1 1 d . . . . .
Si1 Si 0.52194(6) 0.60531(6) 0.98375(4) 0.05096(17) Uani 1 1 d . . . . .
C1 C 0.4725(3) 0.7554(2) 1.09063(19) 0.0750(7) Uani 1 1 d . . . . .
H1A H 0.372414 0.738640 1.077620 0.112 Uiso 1 1 calc R U . . .
H1B H 0.490164 0.841230 1.076074 0.112 Uiso 1 1 calc R U . . .
H1C H 0.529330 0.763445 1.173145 0.112 Uiso 1 1 calc R U . . .
C2 C 0.7149(2) 0.6351(3) 1.0040(2) 0.0797(7) Uani 1 1 d . . . . .
H2A H 0.774199 0.621861 1.078604 0.120 Uiso 1 1 calc R U . . .
H2B H 0.737292 0.729616 1.006926 0.120 Uiso 1 1 calc R U . . .
H2C H 0.732579 0.569331 0.936722 0.120 Uiso 1 1 calc R U . . .
C3 C 0.40358(18) 0.59160(18) 0.82471(15) 0.0439(4) Uani 1 1 d . . . . .
C4 C 0.38937(19) 0.49348(18) 0.71551(15) 0.0457(4) Uani 1 1 d . . . . .
H4 H 0.442512 0.417337 0.710146 0.055 Uiso 1 1 calc R U . . .
C5 C 0.28825(18) 0.51474(17) 0.61026(15) 0.0421(4) Uani 1 1 d . . . . .
C6 C 0.2279(2) 0.6348(2) 0.64325(17) 0.0542(5) Uani 1 1 d . . . . .
H6 H 0.160653 0.668723 0.587884 0.065 Uiso 1 1 calc R U . . .
C7 C 0.25428(18) 0.42321(18) 0.48203(15) 0.0438(4) Uani 1 1 d . . . . .
C8 C 0.24346(19) 0.28083(19) 0.44817(16) 0.0464(4) Uani 1 1 d . . . . .
C9 C 0.2357(2) 0.19954(18) 0.52933(16) 0.0484(4) Uani 1 1 d . . . . .
C10 C 0.3153(2) 0.0866(2) 0.53686(19) 0.0624(5) Uani 1 1 d . . . . .
H10 H 0.378910 0.066041 0.495439 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3009(3) 0.0051(2) 0.6049(2) 0.0706(6) Uani 1 1 d . . . . .
H11 H 0.355829 -0.068953 0.610221 0.085 Uiso 1 1 calc R U . . .
C12 C 0.2053(3) 0.0334(2) 0.6648(2) 0.0701(6) Uani 1 1 d . . . . .
H12 H 0.195882 -0.021445 0.710934 0.084 Uiso 1 1 calc R U . . .
C13 C 0.1246(2) 0.1415(2) 0.6568(2) 0.0647(6) Uani 1 1 d . . . . .
H13 H 0.058547 0.158694 0.695929 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1400(2) 0.2257(2) 0.59101(18) 0.0540(5) Uani 1 1 d . . . . .
H14 H 0.085942 0.300669 0.587895 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2325(2) 0.18947(18) 0.32359(16) 0.0471(4) Uani 1 1 d . . . . .
C16 C 0.3322(2) 0.2063(2) 0.27275(18) 0.0555(5) Uani 1 1 d . . . . .
H16 H 0.406453 0.280264 0.314282 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3225(3) 0.1137(3) 0.1601(2) 0.0714(6) Uani 1 1 d . . . . .
H17 H 0.392234 0.124606 0.128159 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2126(3) 0.0073(2) 0.0957(2) 0.0740(7) Uani 1 1 d . . . . .
H18 H 0.205665 -0.052482 0.019245 0.089 Uiso 1 1 calc R U . . .
C19 C 0.1120(3) -0.0112(2) 0.1446(2) 0.0745(7) Uani 1 1 d . . . . .
H19 H 0.036692 -0.083987 0.101197 0.089 Uiso 1 1 calc R U . . .
C20 C 0.1225(2) 0.0782(2) 0.25813(19) 0.0628(5) Uani 1 1 d . . . . .
H20 H 0.055031 0.063808 0.291241 0.075 Uiso 1 1 calc R U . . .
C21 C 0.22515(19) 0.49859(18) 0.39005(16) 0.0445(4) Uani 1 1 d . . . . .
C22 C 0.3161(2) 0.6140(2) 0.40734(19) 0.0601(5) Uani 1 1 d . . . . .
H22 H 0.400317 0.643503 0.475549 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2824(3) 0.6862(2) 0.3235(2) 0.0760(7) Uani 1 1 d . . . . .
H23 H 0.344120 0.763463 0.335608 0.091 Uiso 1 1 calc R U . . .
C24 C 0.1587(4) 0.6436(3) 0.2234(2) 0.0829(8) Uani 1 1 d . . . . .
H24 H 0.135848 0.692415 0.167792 0.099 Uiso 1 1 calc R U . . .
C25 C 0.0689(3) 0.5302(3) 0.2048(2) 0.0793(7) Uani 1 1 d . . . . .
H25 H -0.014463 0.500593 0.135806 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1007(2) 0.4591(2) 0.28745(19) 0.0595(5) Uani 1 1 d . . . . .
H26 H 0.037272 0.382614 0.274283 0.071 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 1.7287(17) . ?
S1 C6 1.7031(19) . ?
Si1 Si1 2.3358(12) 2_667 ?
Si1 C1 1.867(2) . ?
Si1 C2 1.864(2) . ?
Si1 C3 1.8766(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.365(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.424(2) . ?
C5 C6 1.361(2) . ?
C5 C7 1.486(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.353(2) . ?
C7 C21 1.501(2) . ?
C8 C9 1.494(2) . ?
C8 C15 1.497(2) . ?
C9 C10 1.394(3) . ?
C9 C14 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(3) . ?
C15 C20 1.391(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C26 1.384(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.364(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.357(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(3) . ?
C26 H26 0.9300 . ?

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
C6 S1 C3 93.03(9) . . ?
C1 Si1 Si1 110.15(9) . 2_667 ?
C1 Si1 C3 107.41(9) . . ?
C2 Si1 Si1 109.61(9) . 2_667 ?
C2 Si1 C1 110.90(12) . . ?
C2 Si1 C3 110.34(9) . . ?
C3 Si1 Si1 108.37(6) . 2_667 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 Si1 121.34(10) . . ?
C4 C3 S1 108.27(13) . . ?
C4 C3 Si1 130.39(13) . . ?
C3 C4 H4 122.0 . . ?
C3 C4 C5 115.97(15) . . ?
C5 C4 H4 122.0 . . ?
C4 C5 C7 125.99(15) . . ?
C6 C5 C4 110.09(16) . . ?
C6 C5 C7 123.89(16) . . ?
S1 C6 H6 123.7 . . ?
C5 C6 S1 112.62(14) . . ?
C5 C6 H6 123.7 . . ?
C5 C7 C21 115.59(15) . . ?
C8 C7 C5 122.86(16) . . ?
C8 C7 C21 121.49(16) . . ?
C7 C8 C9 123.48(16) . . ?
C7 C8 C15 122.91(16) . . ?
C9 C8 C15 113.58(15) . . ?
C10 C9 C8 120.63(17) . . ?
C14 C9 C8 121.25(16) . . ?
C14 C9 C10 117.89(17) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.63(19) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C8 122.52(17) . . ?
C16 C15 C20 117.99(18) . . ?
C20 C15 C8 119.40(17) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C7 121.86(17) . . ?
C22 C21 C26 117.61(18) . . ?
C26 C21 C7 120.43(17) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?

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 C3 C4 C5 -0.4(2) . . . . ?
Si1 Si1 C3 S1 125.28(10) 2_667 . . . ?
Si1 Si1 C3 C4 -55.25(19) 2_667 . . . ?
Si1 C3 C4 C5 -179.95(13) . . . . ?
C1 Si1 C3 S1 6.29(15) . . . . ?
C1 Si1 C3 C4 -174.23(18) . . . . ?
C2 Si1 C3 S1 -114.71(13) . . . . ?
C2 Si1 C3 C4 64.8(2) . . . . ?
C3 S1 C6 C5 1.14(16) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C3 C4 C5 C7 179.77(16) . . . . ?
C4 C5 C6 S1 -1.5(2) . . . . ?
C4 C5 C7 C8 39.8(3) . . . . ?
C4 C5 C7 C21 -143.16(17) . . . . ?
C5 C7 C8 C9 12.4(3) . . . . ?
C5 C7 C8 C15 -170.01(16) . . . . ?
C5 C7 C21 C22 48.9(2) . . . . ?
C5 C7 C21 C26 -127.33(18) . . . . ?
C6 S1 C3 Si1 179.19(12) . . . . ?
C6 S1 C3 C4 -0.39(15) . . . . ?
C6 C5 C7 C8 -141.9(2) . . . . ?
C6 C5 C7 C21 35.2(2) . . . . ?
C7 C5 C6 S1 179.94(13) . . . . ?
C7 C8 C9 C10 -136.4(2) . . . . ?
C7 C8 C9 C14 49.3(3) . . . . ?
C7 C8 C15 C16 54.8(3) . . . . ?
C7 C8 C15 C20 -128.7(2) . . . . ?
C7 C21 C22 C23 -176.66(18) . . . . ?
C7 C21 C26 C25 177.22(18) . . . . ?
C8 C7 C21 C22 -133.92(19) . . . . ?
C8 C7 C21 C26 49.8(3) . . . . ?
C8 C9 C10 C11 -175.41(19) . . . . ?
C8 C9 C14 C13 174.06(18) . . . . ?
C8 C15 C16 C17 176.04(18) . . . . ?
C8 C15 C20 C19 -177.79(19) . . . . ?
C9 C8 C15 C16 -127.32(19) . . . . ?
C9 C8 C15 C20 49.2(2) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C13 C14 C9 1.6(3) . . . . ?
C14 C9 C10 C11 -1.0(3) . . . . ?
C15 C8 C9 C10 45.7(2) . . . . ?
C15 C8 C9 C14 -128.50(18) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C16 C15 C20 C19 -1.1(3) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C15 1.3(3) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C21 C7 C8 C9 -164.55(16) . . . . ?
C21 C7 C8 C15 13.1(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C24 C25 C26 C21 -1.2(3) . . . . ?
C26 C21 C22 C23 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo220715a
_database_code_depnum_ccdc_archive 'CCDC 2204236'
loop_
_audit_author_name
_audit_author_address
'Zhikuan Zhou'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 S Si2'
_chemical_formula_sum            'C28 H29 S Si2'
_chemical_formula_weight         453.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.1795(16)
_cell_length_b                   11.749(2)
_cell_length_c                   13.931(3)
_cell_angle_alpha                100.658(5)
_cell_angle_beta                 93.743(5)
_cell_angle_gamma                91.205(4)
_cell_volume                     1312.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1703
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.482
_cell_measurement_theta_min      2.497
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8945.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.322
_diffrn_reflns_theta_min         1.491
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3235
_reflns_number_total             6935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      0.967
_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)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1617
_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. Rigid bond restraints
 Si1, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_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 0.57416(9) 0.80974(6) 0.71732(6) 0.0626(3) Uani 1 1 d . . . . .
Si1 Si 0.88233(10) 0.95522(7) 0.95522(6) 0.0632(3) Uani 1 1 d . U . . .
Si2 Si 0.93467(9) 0.88681(6) 0.79211(6) 0.0499(2) Uani 1 1 d . . . . .
C1 C 0.6029(3) 0.4660(2) 0.67744(18) 0.0448(6) Uani 1 1 d . . . . .
C2 C 0.4801(3) 0.4114(2) 0.71247(19) 0.0470(6) Uani 1 1 d . . . . .
C3 C 0.5059(3) 0.6697(2) 0.6888(2) 0.0545(7) Uani 1 1 d . . . . .
H3 H 0.397325 0.646943 0.669381 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6271(3) 0.5943(2) 0.69749(18) 0.0431(6) Uani 1 1 d . . . . .
C5 C 0.7796(3) 0.6545(2) 0.72574(18) 0.0446(6) Uani 1 1 d . . . . .
H5 H 0.876765 0.616342 0.733133 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7736(3) 0.7730(2) 0.74143(18) 0.0444(6) Uani 1 1 d . . . . .
C7 C 0.7241(3) 0.4026(2) 0.61346(19) 0.0453(6) Uani 1 1 d . . . . .
C8 C 0.7634(3) 0.4400(2) 0.5294(2) 0.0536(7) Uani 1 1 d . . . . .
H8 H 0.711081 0.503167 0.511394 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8810(4) 0.3841(3) 0.4711(2) 0.0634(8) Uani 1 1 d . . . . .
H9 H 0.905603 0.409563 0.414198 0.076 Uiso 1 1 calc R U . . .
C10 C 0.9598(4) 0.2924(3) 0.4972(2) 0.0676(9) Uani 1 1 d . . . . .
H10 H 1.037570 0.254870 0.458041 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9241(4) 0.2555(3) 0.5813(3) 0.0714(9) Uani 1 1 d . . . . .
H11 H 0.979012 0.193484 0.599585 0.086 Uiso 1 1 calc R U . . .
C12 C 0.8071(3) 0.3098(2) 0.6392(2) 0.0594(8) Uani 1 1 d . . . . .
H12 H 0.783738 0.283746 0.696063 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3769(3) 0.4711(2) 0.7900(2) 0.0520(7) Uani 1 1 d . . . . .
C14 C 0.2087(4) 0.4486(3) 0.7826(2) 0.0671(8) Uani 1 1 d . . . . .
H14 H 0.160434 0.399027 0.727811 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1112(5) 0.4993(3) 0.8564(3) 0.0845(11) Uani 1 1 d . . . . .
H15 H -0.001675 0.485066 0.850009 0.101 Uiso 1 1 calc R U . . .
C16 C 0.1822(6) 0.5696(4) 0.9375(3) 0.0978(13) Uani 1 1 d . . . . .
H16 H 0.117350 0.601925 0.987236 0.117 Uiso 1 1 calc R U . . .
C17 C 0.3482(6) 0.5936(3) 0.9473(3) 0.0909(12) Uani 1 1 d . . . . .
H17 H 0.395348 0.642933 1.002580 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4443(4) 0.5434(3) 0.8737(2) 0.0699(9) Uani 1 1 d . . . . .
H18 H 0.556953 0.558664 0.880626 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4383(3) 0.2866(2) 0.6782(2) 0.0481(7) Uani 1 1 d . . . . .
C20 C 0.4088(3) 0.2398(2) 0.5797(2) 0.0551(7) Uani 1 1 d . . . . .
H20 H 0.418200 0.287337 0.533758 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3656(4) 0.1241(3) 0.5484(2) 0.0672(9) Uani 1 1 d . . . . .
H21 H 0.344826 0.094596 0.481950 0.081 Uiso 1 1 calc R U . . .
C22 C 0.3533(4) 0.0524(3) 0.6153(3) 0.0746(10) Uani 1 1 d . . . . .
H22 H 0.325332 -0.025796 0.594255 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3825(4) 0.0968(3) 0.7130(3) 0.0771(10) Uani 1 1 d . . . . .
H23 H 0.374741 0.048423 0.758479 0.093 Uiso 1 1 calc R U . . .
C24 C 0.4233(4) 0.2124(3) 0.7446(2) 0.0643(8) Uani 1 1 d . . . . .
H24 H 0.441040 0.241563 0.811276 0.077 Uiso 1 1 calc R U . . .
C25 C 1.1385(3) 0.8195(2) 0.7784(2) 0.0650(8) Uani 1 1 d . . . . .
H25A H 1.223160 0.874663 0.809026 0.098 Uiso 1 1 calc R U . . .
H25B H 1.155646 0.796632 0.710074 0.098 Uiso 1 1 calc R U . . .
H25C H 1.141559 0.752703 0.808934 0.098 Uiso 1 1 calc R U . . .
C26 C 0.9160(4) 1.0069(3) 0.7212(3) 0.0799(10) Uani 1 1 d . . . . .
H26A H 0.805715 1.033307 0.721448 0.120 Uiso 1 1 calc R U . . .
H26B H 0.942273 0.979149 0.654954 0.120 Uiso 1 1 calc R U . . .
H26C H 0.990307 1.069782 0.750750 0.120 Uiso 1 1 calc R U . . .
C27 C 0.8102(5) 0.8311(3) 1.0112(3) 0.1140(15) Uani 1 1 d . . . . .
H27A H 0.897533 0.778346 1.014537 0.171 Uiso 1 1 calc R U . . .
H27B H 0.718377 0.791385 0.971599 0.171 Uiso 1 1 calc R U . . .
H27C H 0.777830 0.860105 1.075917 0.171 Uiso 1 1 calc R U . . .
C28 C 0.7149(4) 1.0618(4) 0.9538(3) 0.1155(16) Uani 1 1 d . U . . .
H28A H 0.627114 1.028269 0.907360 0.173 Uiso 1 1 calc R U . . .
H28B H 0.757266 1.130902 0.935482 0.173 Uiso 1 1 calc R U . . .
H28C H 0.674495 1.080615 1.017795 0.173 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 1.693(3) . ?
S1 C6 1.724(3) . ?
Si1 Si1 2.3420(16) 2_777 ?
Si1 Si2 2.3363(12) . ?
Si1 C27 1.878(4) . ?
Si1 C28 1.877(3) . ?
Si2 C6 1.865(3) . ?
Si2 C25 1.866(3) . ?
Si2 C26 1.869(3) . ?
C1 C2 1.346(3) . ?
C1 C4 1.488(3) . ?
C1 C7 1.494(3) . ?
C2 C13 1.495(4) . ?
C2 C19 1.482(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(3) . ?
C4 C5 1.416(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(3) . ?
C7 C8 1.379(4) . ?
C7 C12 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 C18 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C24 1.391(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.369(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 C6 93.11(13) . . ?
Si2 Si1 Si1 110.94(6) . 2_777 ?
C27 Si1 Si1 109.81(15) . 2_777 ?
C27 Si1 Si2 109.36(12) . . ?
C28 Si1 Si1 110.46(13) . 2_777 ?
C28 Si1 Si2 106.72(13) . . ?
C28 Si1 C27 109.5(2) . . ?
C6 Si2 Si1 106.85(9) . . ?
C6 Si2 C25 107.89(12) . . ?
C6 Si2 C26 108.47(14) . . ?
C25 Si2 Si1 113.11(10) . . ?
C25 Si2 C26 110.50(16) . . ?
C26 Si2 Si1 109.83(11) . . ?
C2 C1 C4 122.9(2) . . ?
C2 C1 C7 122.6(2) . . ?
C4 C1 C7 114.5(2) . . ?
C1 C2 C13 122.8(2) . . ?
C1 C2 C19 122.5(2) . . ?
C19 C2 C13 114.6(2) . . ?
S1 C3 H3 123.7 . . ?
C4 C3 S1 112.5(2) . . ?
C4 C3 H3 123.7 . . ?
C3 C4 C1 124.3(2) . . ?
C3 C4 C5 110.7(2) . . ?
C5 C4 C1 124.9(2) . . ?
C4 C5 H5 122.4 . . ?
C6 C5 C4 115.2(2) . . ?
C6 C5 H5 122.4 . . ?
S1 C6 Si2 120.76(14) . . ?
C5 C6 S1 108.39(19) . . ?
C5 C6 Si2 130.6(2) . . ?
C8 C7 C1 120.2(2) . . ?
C8 C7 C12 118.1(3) . . ?
C12 C7 C1 121.6(3) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C2 120.0(3) . . ?
C18 C13 C2 122.1(3) . . ?
C18 C13 C14 117.7(3) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 121.6(4) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C2 121.5(2) . . ?
C20 C19 C24 117.5(2) . . ?
C24 C19 C2 120.9(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 H24 119.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C3 C4 C1 179.8(2) . . . . ?
S1 C3 C4 C5 -1.6(3) . . . . ?
Si1 Si2 C6 S1 72.22(16) . . . . ?
Si1 Si2 C6 C5 -100.9(2) . . . . ?
C1 C2 C13 C14 138.5(3) . . . . ?
C1 C2 C13 C18 -45.9(4) . . . . ?
C1 C2 C19 C20 -52.8(4) . . . . ?
C1 C2 C19 C24 128.8(3) . . . . ?
C1 C4 C5 C6 -179.4(2) . . . . ?
C1 C7 C8 C9 177.6(2) . . . . ?
C1 C7 C12 C11 -177.1(3) . . . . ?
C2 C1 C4 C3 -47.1(4) . . . . ?
C2 C1 C4 C5 134.6(3) . . . . ?
C2 C1 C7 C8 133.2(3) . . . . ?
C2 C1 C7 C12 -50.7(4) . . . . ?
C2 C13 C14 C15 177.0(3) . . . . ?
C2 C13 C18 C17 -176.7(3) . . . . ?
C2 C19 C20 C21 -178.3(3) . . . . ?
C2 C19 C24 C23 179.2(3) . . . . ?
C3 S1 C6 Si2 -174.02(17) . . . . ?
C3 S1 C6 C5 0.5(2) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C1 C2 C13 -12.3(4) . . . . ?
C4 C1 C2 C19 168.7(2) . . . . ?
C4 C1 C7 C8 -45.6(3) . . . . ?
C4 C1 C7 C12 130.5(3) . . . . ?
C4 C5 C6 S1 -1.5(3) . . . . ?
C4 C5 C6 Si2 172.3(2) . . . . ?
C6 S1 C3 C4 0.7(2) . . . . ?
C7 C1 C2 C13 168.9(2) . . . . ?
C7 C1 C2 C19 -10.0(4) . . . . ?
C7 C1 C4 C3 131.7(3) . . . . ?
C7 C1 C4 C5 -46.6(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C7 -0.2(5) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C13 C2 C19 C20 128.1(3) . . . . ?
C13 C2 C19 C24 -50.3(4) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C13 1.0(5) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C19 C2 C13 C14 -42.4(4) . . . . ?
C19 C2 C13 C18 133.1(3) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C19 -1.0(5) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 Si2 C6 S1 -165.86(16) . . . . ?
C25 Si2 C6 C5 21.0(3) . . . . ?
C26 Si2 C6 S1 -46.1(2) . . . . ?
C26 Si2 C6 C5 140.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo220524a
_database_code_depnum_ccdc_archive 'CCDC 2204235'
loop_
_audit_author_name
_audit_author_address
'Zhikuan Zhou'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 S2 Si3'
_chemical_formula_sum            'C54 H52 S2 Si3'
_chemical_formula_weight         849.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.977(4)
_cell_length_b                   13.320(5)
_cell_length_c                   18.025(7)
_cell_angle_alpha                73.779(8)
_cell_angle_beta                 74.749(9)
_cell_angle_gamma                79.285(10)
_cell_volume                     2423.5(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    932
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.654
_cell_measurement_theta_min      2.361
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0522 before and 0.0380 after correction.
The Ratio of minimum to maximum transmission is 0.7559.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5422
_reflns_number_total             13117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         13117
_refine_ls_number_restraints     458
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1631
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C32(H32), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 1.06138(8) 0.07462(6) 0.23897(5) 0.0625(2) Uani 1 1 d . . . . .
S2 S 0.84495(8) 0.21146(6) 0.06573(5) 0.0668(3) Uani 1 1 d . . . . .
Si1 Si 0.83777(8) -0.06906(6) 0.31113(5) 0.0554(2) Uani 1 1 d . . . . .
Si2 Si 0.79884(9) -0.08780(6) 0.19415(5) 0.0581(2) Uani 1 1 d . . . . .
Si3 Si 0.65317(9) 0.03882(6) 0.13282(5) 0.0592(2) Uani 1 1 d . . . . .
C1 C 0.9123(3) 0.0524(2) 0.29686(15) 0.0461(7) Uani 1 1 d . . . . .
C2 C 0.8630(3) 0.13500(19) 0.33118(15) 0.0467(7) Uani 1 1 d . . . . .
H2 H 0.782686 0.138092 0.364712 0.056 Uiso 1 1 calc R U . . .
C3 C 0.9428(3) 0.21651(19) 0.31233(15) 0.0439(6) Uani 1 1 d . . . . .
C4 C 1.0547(3) 0.1917(2) 0.26178(16) 0.0553(8) Uani 1 1 d . . . . .
H4 H 1.120013 0.234141 0.242012 0.066 Uiso 1 1 calc R U . . .
C5 C 0.9080(2) 0.31634(19) 0.33976(16) 0.0440(6) Uani 1 1 d . . . . .
C6 C 0.8367(3) 0.3206(2) 0.41205(16) 0.0476(7) Uani 1 1 d . . . . .
C7 C 0.9578(3) 0.4117(2) 0.28024(17) 0.0489(7) Uani 1 1 d . . . . .
C8 C 1.0161(3) 0.4809(2) 0.3018(2) 0.0626(8) Uani 1 1 d . . . . .
H8 H 1.021387 0.469829 0.354157 0.075 Uiso 1 1 calc R U . . .
C9 C 1.0662(3) 0.5663(2) 0.2446(3) 0.0783(10) Uani 1 1 d . . . . .
H9 H 1.104429 0.612259 0.259246 0.094 Uiso 1 1 calc R U . . .
C10 C 1.0601(4) 0.5834(3) 0.1673(3) 0.0850(11) Uani 1 1 d . . . . .
H10 H 1.094978 0.640123 0.129367 0.102 Uiso 1 1 calc R U . . .
C11 C 1.0031(3) 0.5176(3) 0.1463(2) 0.0812(10) Uani 1 1 d . . . . .
H11 H 0.997693 0.529902 0.093825 0.097 Uiso 1 1 calc R U . . .
C12 C 0.9526(3) 0.4318(2) 0.20175(18) 0.0652(8) Uani 1 1 d . . . . .
H12 H 0.914484 0.386995 0.185787 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7812(3) 0.4222(2) 0.43513(17) 0.0533(7) Uani 1 1 d . . . . .
C14 C 0.8026(3) 0.4402(3) 0.50304(19) 0.0758(10) Uani 1 1 d . . . . .
H14 H 0.854324 0.390514 0.532483 0.091 Uiso 1 1 calc R U . . .
C15 C 0.7471(4) 0.5320(3) 0.5269(2) 0.0927(12) Uani 1 1 d . . . . .
H15 H 0.763938 0.544814 0.571116 0.111 Uiso 1 1 calc R U . . .
C16 C 0.6677(4) 0.6032(3) 0.4852(2) 0.0893(12) Uani 1 1 d . . . . .
H16 H 0.629986 0.664294 0.501624 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6432(3) 0.5858(3) 0.4200(2) 0.0837(11) Uani 1 1 d . . . . .
H17 H 0.587491 0.633994 0.392645 0.100 Uiso 1 1 calc R U . . .
C18 C 0.7015(3) 0.4961(2) 0.39431(19) 0.0660(9) Uani 1 1 d . . . . .
H18 H 0.686450 0.485726 0.348733 0.079 Uiso 1 1 calc R U . . .
C19 C 0.8048(3) 0.2254(2) 0.47734(16) 0.0472(7) Uani 1 1 d . . . . .
C20 C 0.8981(3) 0.1465(2) 0.50093(17) 0.0603(8) Uani 1 1 d . . . . .
H20 H 0.982559 0.151555 0.474483 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8681(4) 0.0605(3) 0.56294(19) 0.0729(9) Uani 1 1 d . . . . .
H21 H 0.932392 0.008703 0.578134 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7460(4) 0.0510(3) 0.6017(2) 0.0772(10) Uani 1 1 d . . . . .
H22 H 0.726255 -0.007647 0.643041 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6513(3) 0.1277(3) 0.5803(2) 0.0774(10) Uani 1 1 d . . . . .
H23 H 0.567173 0.121135 0.606990 0.093 Uiso 1 1 calc R U . . .
C24 C 0.6807(3) 0.2154(3) 0.51868(18) 0.0621(8) Uani 1 1 d . . . . .
H24 H 0.616110 0.268038 0.505123 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6894(3) -0.0630(3) 0.39050(19) 0.0859(11) Uani 1 1 d . . . . .
H25A H 0.629092 -0.005985 0.371251 0.129 Uiso 1 1 calc R U . . .
H25B H 0.709315 -0.051748 0.436107 0.129 Uiso 1 1 calc R U . . .
H25C H 0.653561 -0.128094 0.404892 0.129 Uiso 1 1 calc R U . . .
C26 C 0.9480(4) -0.1891(2) 0.3471(2) 0.0957(13) Uani 1 1 d . . . . .
H26A H 0.912591 -0.251498 0.350785 0.144 Uiso 1 1 calc R U . . .
H26B H 0.958320 -0.189170 0.398402 0.144 Uiso 1 1 calc R U . . .
H26C H 1.029334 -0.187895 0.310518 0.144 Uiso 1 1 calc R U . . .
C27 C 0.7299(4) -0.2166(2) 0.2219(2) 0.0854(11) Uani 1 1 d . . . . .
H27A H 0.790330 -0.273223 0.241445 0.128 Uiso 1 1 calc R U . . .
H27B H 0.711207 -0.228128 0.175963 0.128 Uiso 1 1 calc R U . . .
H27C H 0.653138 -0.213975 0.262233 0.128 Uiso 1 1 calc R U . . .
C28 C 0.9562(3) -0.0950(3) 0.12049(19) 0.0874(11) Uani 1 1 d . . . . .
H28A H 0.992939 -0.030932 0.109419 0.131 Uiso 1 1 calc R U . . .
H28B H 0.943117 -0.104328 0.072345 0.131 Uiso 1 1 calc R U . . .
H28C H 1.012654 -0.153472 0.142235 0.131 Uiso 1 1 calc R U . . .
C29 C 0.6559(4) 0.0054(3) 0.0375(2) 0.0995(13) Uani 1 1 d . . . . .
H29A H 0.739869 0.008498 0.004093 0.149 Uiso 1 1 calc R U . . .
H29B H 0.596394 0.055033 0.010881 0.149 Uiso 1 1 calc R U . . .
H29C H 0.632963 -0.064317 0.048957 0.149 Uiso 1 1 calc R U . . .
C30 C 0.4892(3) 0.0382(3) 0.1959(2) 0.1014(13) Uani 1 1 d . . . . .
H30A H 0.468392 -0.032817 0.214906 0.152 Uiso 1 1 calc R U . . .
H30B H 0.430116 0.080265 0.165167 0.152 Uiso 1 1 calc R U . . .
H30C H 0.484447 0.066680 0.240056 0.152 Uiso 1 1 calc R U . . .
C31 C 0.6946(3) 0.1758(2) 0.11003(16) 0.0513(7) Uani 1 1 d . . . . .
C32 C 0.6155(3) 0.2621(2) 0.12744(16) 0.0502(7) Uani 1 1 d . . . . .
H32 H 0.529675 0.259502 0.151340 0.060 Uiso 1 1 calc R U . . .
C33 C 0.6735(3) 0.3570(2) 0.10648(15) 0.0461(7) Uani 1 1 d . . . . .
C34 C 0.7984(3) 0.3392(2) 0.07050(16) 0.0567(8) Uani 1 1 d . . . . .
H34 H 0.852504 0.391309 0.050648 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6105(3) 0.4621(2) 0.11964(16) 0.0456(7) Uani 1 1 d . . . . .
C36 C 0.5148(3) 0.4742(2) 0.18257(16) 0.0459(7) Uani 1 1 d . . . . .
C37 C 0.6663(3) 0.5543(2) 0.06025(16) 0.0474(7) Uani 1 1 d . . . . .
C38 C 0.7243(3) 0.6208(2) 0.08319(18) 0.0619(8) Uani 1 1 d . . . . .
H38 H 0.726918 0.608562 0.136162 0.074 Uiso 1 1 calc R U . . .
C39 C 0.7781(4) 0.7046(3) 0.0287(2) 0.0824(11) Uani 1 1 d . . . . .
H39 H 0.816526 0.748494 0.045356 0.099 Uiso 1 1 calc R U . . .
C40 C 0.7761(4) 0.7245(3) -0.0494(2) 0.0845(11) Uani 1 1 d . . . . .
H40 H 0.812972 0.781205 -0.086050 0.101 Uiso 1 1 calc R U . . .
C41 C 0.7188(4) 0.6595(3) -0.07298(19) 0.0791(10) Uani 1 1 d . . . . .
H41 H 0.715116 0.673229 -0.125902 0.095 Uiso 1 1 calc R U . . .
C42 C 0.6667(3) 0.5743(2) -0.01959(18) 0.0651(9) Uani 1 1 d . . . . .
H42 H 0.631345 0.529416 -0.037132 0.078 Uiso 1 1 calc R U . . .
C43 C 0.3990(3) 0.6519(2) 0.12887(19) 0.0671(9) Uani 1 1 d . . . . .
H43 H 0.412982 0.635525 0.080197 0.081 Uiso 1 1 calc R U . . .
C44 C 0.3328(3) 0.7482(3) 0.1391(3) 0.0874(11) Uani 1 1 d . . . . .
H44 H 0.301584 0.795237 0.097544 0.105 Uiso 1 1 calc R U . . .
C45 C 0.3132(4) 0.7746(3) 0.2095(3) 0.0934(13) Uani 1 1 d . . . . .
H45 H 0.271007 0.840261 0.215304 0.112 Uiso 1 1 calc R U . . .
C46 C 0.3556(3) 0.7043(3) 0.2718(3) 0.0883(12) Uani 1 1 d . . . . .
H46 H 0.340837 0.721798 0.320135 0.106 Uiso 1 1 calc R U . . .
C47 C 0.4204(3) 0.6073(2) 0.26267(19) 0.0677(9) Uani 1 1 d . . . . .
H47 H 0.448143 0.559910 0.305382 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4698(3) 0.3846(2) 0.24982(15) 0.0446(6) Uani 1 1 d . . . . .
C49 C 0.3432(3) 0.3685(2) 0.27100(16) 0.0522(7) Uani 1 1 d . . . . .
H49 H 0.286352 0.414515 0.243346 0.063 Uiso 1 1 calc R U . . .
C50 C 0.2990(3) 0.2853(2) 0.33260(18) 0.0620(8) Uani 1 1 d . . . . .
H50 H 0.213718 0.275090 0.345074 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3811(3) 0.2182(2) 0.37501(18) 0.0650(8) Uani 1 1 d . . . . .
H51 H 0.352425 0.161624 0.415841 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5064(3) 0.2354(2) 0.35652(18) 0.0644(8) Uani 1 1 d . . . . .
H52 H 0.561792 0.191468 0.386317 0.077 Uiso 1 1 calc R U . . .
C53 C 0.5512(3) 0.3171(2) 0.29419(17) 0.0561(7) Uani 1 1 d . . . . .
H53 H 0.636606 0.326760 0.281953 0.067 Uiso 1 1 calc R U . . .
C54 C 0.4447(3) 0.5795(2) 0.19083(17) 0.0495(7) Uani 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
S1 C1 1.722(3) . ?
S1 C4 1.704(3) . ?
S2 C31 1.724(3) . ?
S2 C34 1.703(3) . ?
Si1 Si2 2.3450(14) . ?
Si1 C1 1.871(3) . ?
Si1 C25 1.870(3) . ?
Si1 C26 1.886(3) . ?
Si2 Si3 2.3471(14) . ?
Si2 C27 1.890(3) . ?
Si2 C28 1.887(3) . ?
Si3 C29 1.883(3) . ?
Si3 C30 1.859(4) . ?
Si3 C31 1.870(3) . ?
C1 C2 1.367(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.433(3) . ?
C3 C4 1.370(4) . ?
C3 C5 1.496(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.343(3) . ?
C5 C7 1.500(4) . ?
C6 C13 1.500(3) . ?
C6 C19 1.494(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.348(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C18 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C24 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.350(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.364(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.432(3) . ?
C33 C34 1.362(4) . ?
C33 C35 1.495(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(4) . ?
C35 C37 1.493(4) . ?
C36 C48 1.495(4) . ?
C36 C54 1.495(3) . ?
C37 C38 1.384(4) . ?
C37 C42 1.387(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.369(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.386(4) . ?
C43 C54 1.394(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.363(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9300 . ?
C47 C54 1.391(4) . ?
C48 C49 1.381(4) . ?
C48 C53 1.386(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.370(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.373(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9300 . ?

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
C4 S1 C1 93.11(13) . . ?
C34 S2 C31 92.92(14) . . ?
C1 Si1 Si2 113.33(9) . . ?
C1 Si1 C26 109.50(15) . . ?
C25 Si1 Si2 112.48(12) . . ?
C25 Si1 C1 106.40(13) . . ?
C25 Si1 C26 108.46(18) . . ?
C26 Si1 Si2 106.59(12) . . ?
Si1 Si2 Si3 118.52(5) . . ?
C27 Si2 Si1 105.84(11) . . ?
C27 Si2 Si3 105.54(12) . . ?
C28 Si2 Si1 107.80(12) . . ?
C28 Si2 Si3 108.79(12) . . ?
C28 Si2 C27 110.16(17) . . ?
C29 Si3 Si2 106.89(12) . . ?
C30 Si3 Si2 111.92(13) . . ?
C30 Si3 C29 109.51(19) . . ?
C30 Si3 C31 106.75(15) . . ?
C31 Si3 Si2 112.63(10) . . ?
C31 Si3 C29 109.12(14) . . ?
S1 C1 Si1 123.86(14) . . ?
C2 C1 S1 108.7(2) . . ?
C2 C1 Si1 127.4(2) . . ?
C1 C2 H2 122.1 . . ?
C1 C2 C3 115.9(2) . . ?
C3 C2 H2 122.1 . . ?
C2 C3 C5 125.7(2) . . ?
C4 C3 C2 109.5(2) . . ?
C4 C3 C5 124.7(2) . . ?
S1 C4 H4 123.6 . . ?
C3 C4 S1 112.8(2) . . ?
C3 C4 H4 123.6 . . ?
C3 C5 C7 115.0(2) . . ?
C6 C5 C3 122.6(2) . . ?
C6 C5 C7 122.4(2) . . ?
C5 C6 C13 123.0(2) . . ?
C5 C6 C19 123.6(2) . . ?
C19 C6 C13 113.3(2) . . ?
C8 C7 C5 121.1(3) . . ?
C12 C7 C5 121.2(3) . . ?
C12 C7 C8 117.6(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C6 119.9(3) . . ?
C18 C13 C6 121.8(3) . . ?
C18 C13 C14 118.2(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C6 121.6(3) . . ?
C24 C19 C6 120.7(3) . . ?
C24 C19 C20 117.6(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.8(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S2 C31 Si3 124.14(16) . . ?
C32 C31 S2 108.8(2) . . ?
C32 C31 Si3 127.0(2) . . ?
C31 C32 H32 122.2 . . ?
C31 C32 C33 115.5(3) . . ?
C33 C32 H32 122.2 . . ?
C32 C33 C35 127.0(3) . . ?
C34 C33 C32 109.9(2) . . ?
C34 C33 C35 123.1(2) . . ?
S2 C34 H34 123.6 . . ?
C33 C34 S2 112.8(2) . . ?
C33 C34 H34 123.6 . . ?
C36 C35 C33 123.3(2) . . ?
C36 C35 C37 121.7(2) . . ?
C37 C35 C33 114.9(2) . . ?
C35 C36 C48 123.4(2) . . ?
C35 C36 C54 122.5(2) . . ?
C54 C36 C48 114.1(2) . . ?
C38 C37 C35 120.4(3) . . ?
C38 C37 C42 117.6(3) . . ?
C42 C37 C35 122.0(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C54 120.6(3) . . ?
C54 C43 H43 119.7 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C54 121.2(3) . . ?
C54 C47 H47 119.4 . . ?
C49 C48 C36 120.3(3) . . ?
C49 C48 C53 117.8(3) . . ?
C53 C48 C36 121.9(3) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.5(3) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.5(3) . . ?
C52 C53 H53 119.7 . . ?
C43 C54 C36 122.3(3) . . ?
C47 C54 C36 120.2(3) . . ?
C47 C54 C43 117.5(3) . . ?

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 -0.2(3) . . . . ?
S2 C31 C32 C33 -0.5(3) . . . . ?
Si1 C1 C2 C3 177.52(19) . . . . ?
Si2 Si1 C1 S1 -64.48(19) . . . . ?
Si2 Si1 C1 C2 118.1(2) . . . . ?
Si2 Si3 C31 S2 46.7(2) . . . . ?
Si2 Si3 C31 C32 -130.7(2) . . . . ?
Si3 C31 C32 C33 177.2(2) . . . . ?
C1 S1 C4 C3 0.0(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C5 177.3(2) . . . . ?
C2 C3 C4 S1 -0.1(3) . . . . ?
C2 C3 C5 C6 36.3(4) . . . . ?
C2 C3 C5 C7 -143.2(3) . . . . ?
C3 C5 C6 C13 -168.5(2) . . . . ?
C3 C5 C6 C19 11.6(4) . . . . ?
C3 C5 C7 C8 -133.7(3) . . . . ?
C3 C5 C7 C12 43.5(4) . . . . ?
C4 S1 C1 Si1 -177.73(18) . . . . ?
C4 S1 C1 C2 0.1(2) . . . . ?
C4 C3 C5 C6 -147.1(3) . . . . ?
C4 C3 C5 C7 33.4(4) . . . . ?
C5 C3 C4 S1 -177.2(2) . . . . ?
C5 C6 C13 C14 -127.0(3) . . . . ?
C5 C6 C13 C18 57.8(4) . . . . ?
C5 C6 C19 C20 52.8(4) . . . . ?
C5 C6 C19 C24 -130.1(3) . . . . ?
C5 C7 C8 C9 177.3(3) . . . . ?
C5 C7 C12 C11 -177.4(3) . . . . ?
C6 C5 C7 C8 46.8(4) . . . . ?
C6 C5 C7 C12 -136.0(3) . . . . ?
C6 C13 C14 C15 -177.1(3) . . . . ?
C6 C13 C18 C17 174.9(3) . . . . ?
C6 C19 C20 C21 177.9(3) . . . . ?
C6 C19 C24 C23 -178.9(3) . . . . ?
C7 C5 C6 C13 11.0(4) . . . . ?
C7 C5 C6 C19 -168.9(2) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C7 0.7(5) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C13 C6 C19 C20 -127.1(3) . . . . ?
C13 C6 C19 C24 50.0(3) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C16 C17 C18 C13 2.0(5) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
C19 C6 C13 C14 52.9(4) . . . . ?
C19 C6 C13 C18 -122.3(3) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C19 1.4(5) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C25 Si1 C1 S1 171.39(18) . . . . ?
C25 Si1 C1 C2 -6.0(3) . . . . ?
C26 Si1 C1 S1 54.4(2) . . . . ?
C26 Si1 C1 C2 -123.1(3) . . . . ?
C29 Si3 C31 S2 -71.8(2) . . . . ?
C29 Si3 C31 C32 110.8(3) . . . . ?
C30 Si3 C31 S2 169.94(19) . . . . ?
C30 Si3 C31 C32 -7.5(3) . . . . ?
C31 S2 C34 C33 1.8(2) . . . . ?
C31 C32 C33 C34 1.8(4) . . . . ?
C31 C32 C33 C35 -179.0(3) . . . . ?
C32 C33 C34 S2 -2.3(3) . . . . ?
C32 C33 C35 C36 33.1(4) . . . . ?
C32 C33 C35 C37 -150.3(3) . . . . ?
C33 C35 C36 C48 6.1(4) . . . . ?
C33 C35 C36 C54 -174.0(2) . . . . ?
C33 C35 C37 C38 -115.4(3) . . . . ?
C33 C35 C37 C42 61.9(4) . . . . ?
C34 S2 C31 Si3 -178.48(18) . . . . ?
C34 S2 C31 C32 -0.7(2) . . . . ?
C34 C33 C35 C36 -147.8(3) . . . . ?
C34 C33 C35 C37 28.8(4) . . . . ?
C35 C33 C34 S2 178.5(2) . . . . ?
C35 C36 C48 C49 -124.8(3) . . . . ?
C35 C36 C48 C53 57.0(4) . . . . ?
C35 C36 C54 C43 47.1(4) . . . . ?
C35 C36 C54 C47 -134.4(3) . . . . ?
C35 C37 C38 C39 178.7(3) . . . . ?
C35 C37 C42 C41 -179.9(3) . . . . ?
C36 C35 C37 C38 61.2(4) . . . . ?
C36 C35 C37 C42 -121.4(3) . . . . ?
C36 C48 C49 C50 179.3(2) . . . . ?
C36 C48 C53 C52 179.4(2) . . . . ?
C37 C35 C36 C48 -170.2(2) . . . . ?
C37 C35 C36 C54 9.7(4) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C37 C42 C41 -2.4(5) . . . . ?
C38 C39 C40 C41 0.2(6) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 C41 C42 C37 2.6(6) . . . . ?
C42 C37 C38 C39 1.2(5) . . . . ?
C43 C44 C45 C46 -2.0(6) . . . . ?
C44 C43 C54 C36 179.1(3) . . . . ?
C44 C43 C54 C47 0.5(5) . . . . ?
C44 C45 C46 C47 1.2(6) . . . . ?
C45 C46 C47 C54 0.5(5) . . . . ?
C46 C47 C54 C36 180.0(3) . . . . ?
C46 C47 C54 C43 -1.4(5) . . . . ?
C48 C36 C54 C43 -133.0(3) . . . . ?
C48 C36 C54 C47 45.5(4) . . . . ?
C48 C49 C50 C51 1.4(4) . . . . ?
C49 C48 C53 C52 1.2(4) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
C50 C51 C52 C53 -2.2(5) . . . . ?
C51 C52 C53 C48 1.1(4) . . . . ?
C53 C48 C49 C50 -2.5(4) . . . . ?
C54 C36 C48 C49 55.3(3) . . . . ?
C54 C36 C48 C53 -122.9(3) . . . . ?
C54 C43 C44 C45 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
