# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_190403a_0m
_database_code_depnum_ccdc_archive 'CCDC 1915320'
loop_
_audit_author_name
_audit_author_address
peng
;Shanghai University
China
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H24 O3 S Si2'
_chemical_formula_weight         472.69

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.38(2)
_cell_length_b                   11.88(3)
_cell_length_c                   13.55(4)
_cell_angle_alpha                71.08(3)
_cell_angle_beta                 78.98(3)
_cell_angle_gamma                75.76(3)
_cell_volume                     1228(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2462
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.69

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6035
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4220
_reflns_number_gt                3354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1164P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4220
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1739
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4805(3) -0.0053(2) 0.1307(2) 0.0423(6) Uani 1 1 d . . .
C2 C 0.6416(4) -0.0597(3) 0.1531(2) 0.0552(8) Uani 1 1 d . . .
H2 H 0.7208 -0.0120 0.1389 0.066 Uiso 1 1 calc R . .
C3 C 0.6852(5) -0.1836(3) 0.1960(3) 0.0674(10) Uani 1 1 d . . .
H3 H 0.7934 -0.2195 0.2104 0.081 Uiso 1 1 calc R . .
C4 C 0.5666(5) -0.2538(3) 0.2175(3) 0.0670(9) Uani 1 1 d . . .
H4 H 0.5942 -0.3370 0.2493 0.080 Uiso 1 1 calc R . .
C5 C 0.4081(4) -0.2022(3) 0.1923(2) 0.0555(8) Uani 1 1 d . . .
H5 H 0.3313 -0.2514 0.2046 0.067 Uiso 1 1 calc R . .
C6 C 0.3607(4) -0.0767(2) 0.1485(2) 0.0430(6) Uani 1 1 d . . .
C7 C 0.1895(4) -0.0335(3) 0.1174(2) 0.0462(7) Uani 1 1 d . . .
C8 C 0.0893(3) 0.0909(3) 0.0977(2) 0.0431(6) Uani 1 1 d . . .
H8 H 0.0371 0.1179 0.0371 0.052 Uiso 1 1 calc R . .
C9 C 0.0608(3) 0.1709(2) 0.15191(19) 0.0396(6) Uani 1 1 d . . .
C10 C 0.1602(3) 0.1766(2) 0.23039(19) 0.0372(6) Uani 1 1 d . . .
C11 C 0.0855(3) 0.1912(2) 0.3281(2) 0.0388(6) Uani 1 1 d . . .
H11 H -0.0259 0.1870 0.3485 0.047 Uiso 1 1 calc R . .
C12 C 0.1747(3) 0.2120(2) 0.39613(19) 0.0360(6) Uani 1 1 d . . .
C13 C 0.3438(3) 0.2195(2) 0.36475(19) 0.0352(6) Uani 1 1 d . . .
C14 C 0.4183(3) 0.2026(2) 0.26873(19) 0.0370(6) Uani 1 1 d . . .
H14 H 0.5298 0.2063 0.2481 0.044 Uiso 1 1 calc R . .
C15 C 0.3293(3) 0.1800(2) 0.20249(19) 0.0356(6) Uani 1 1 d . . .
C16 C -0.0922(4) 0.2680(3) 0.1305(2) 0.0473(7) Uani 1 1 d . . .
C17 C -0.1099(4) 0.3446(2) 0.0194(2) 0.0471(7) Uani 1 1 d . . .
C18 C 0.0280(4) 0.3702(3) -0.0529(3) 0.0591(8) Uani 1 1 d . . .
H18 H 0.1342 0.3359 -0.0340 0.071 Uiso 1 1 calc R . .
C19 C 0.0062(5) 0.4474(3) -0.1537(3) 0.0750(11) Uani 1 1 d . . .
H19 H 0.0978 0.4669 -0.2018 0.090 Uiso 1 1 calc R . .
C20 C -0.1507(6) 0.4946(3) -0.1820(3) 0.0831(12) Uani 1 1 d . . .
H20 H -0.1651 0.5449 -0.2497 0.100 Uiso 1 1 calc R . .
C21 C -0.2856(6) 0.4685(3) -0.1116(3) 0.0843(13) Uani 1 1 d . . .
H21 H -0.3913 0.5013 -0.1317 0.101 Uiso 1 1 calc R . .
C22 C -0.2674(5) 0.3939(3) -0.0104(3) 0.0676(9) Uani 1 1 d . . .
H22 H -0.3603 0.3769 0.0373 0.081 Uiso 1 1 calc R . .
C23 C 0.0691(5) 0.0924(3) 0.6320(3) 0.0754(11) Uani 1 1 d . . .
H23A H 0.1679 0.0312 0.6306 0.113 Uiso 1 1 calc R . .
H23B H -0.0219 0.0658 0.6188 0.113 Uiso 1 1 calc R . .
H23C H 0.0447 0.1063 0.6998 0.113 Uiso 1 1 calc R . .
C24 C -0.0856(5) 0.3545(3) 0.5334(4) 0.0756(11) Uani 1 1 d . . .
H24A H -0.1028 0.3724 0.5992 0.113 Uiso 1 1 calc R . .
H24B H -0.1800 0.3270 0.5261 0.113 Uiso 1 1 calc R . .
H24C H -0.0712 0.4264 0.4768 0.113 Uiso 1 1 calc R . .
C25 C 0.5978(4) 0.1412(3) 0.5284(3) 0.0646(9) Uani 1 1 d . . .
H25A H 0.6246 0.1632 0.5846 0.097 Uiso 1 1 calc R . .
H25B H 0.6950 0.1314 0.4789 0.097 Uiso 1 1 calc R . .
H25C H 0.5584 0.0663 0.5563 0.097 Uiso 1 1 calc R . .
C26 C 0.5103(4) 0.4057(3) 0.3973(3) 0.0595(8) Uani 1 1 d . . .
H26A H 0.4194 0.4696 0.3718 0.089 Uiso 1 1 calc R . .
H26B H 0.5935 0.3961 0.3395 0.089 Uiso 1 1 calc R . .
H26C H 0.5571 0.4258 0.4472 0.089 Uiso 1 1 calc R . .
O1 O 0.1193(3) -0.1071(2) 0.1060(2) 0.0720(7) Uani 1 1 d . . .
O2 O -0.2004(3) 0.2811(2) 0.20235(18) 0.0731(7) Uani 1 1 d . . .
O3 O 0.2655(2) 0.27863(18) 0.54509(15) 0.0507(5) Uani 1 1 d . . .
S1 S 0.43635(9) 0.15599(6) 0.08133(5) 0.0431(2) Uani 1 1 d . . .
Si1 Si 0.10086(10) 0.23535(7) 0.52942(6) 0.0432(2) Uani 1 1 d . . .
Si2 Si 0.43475(10) 0.26189(7) 0.46162(6) 0.0401(2) 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
C1 C2 1.390(5) . ?
C1 C6 1.407(5) . ?
C1 S1 1.781(5) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(5) . ?
C7 O1 1.229(4) . ?
C7 C8 1.477(5) . ?
C8 C9 1.333(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.497(4) . ?
C9 C16 1.502(5) . ?
C10 C11 1.397(5) . ?
C10 C15 1.402(5) . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.416(5) . ?
C12 Si1 1.880(5) . ?
C13 C14 1.386(5) . ?
C13 Si2 1.886(4) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9300 . ?
C15 S1 1.787(5) . ?
C16 O2 1.219(4) . ?
C16 C17 1.499(5) . ?
C17 C22 1.385(5) . ?
C17 C18 1.390(5) . ?
C18 C19 1.394(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 Si1 1.854(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 Si1 1.838(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 Si2 1.846(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 Si2 1.853(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O3 Si2 1.650(4) . ?
O3 Si1 1.657(4) . ?

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
C2 C1 C6 120.3(3) . . ?
C2 C1 S1 116.6(2) . . ?
C6 C1 S1 123.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.8(3) . . ?
C5 C6 C7 115.5(3) . . ?
C1 C6 C7 126.5(3) . . ?
O1 C7 C8 113.8(3) . . ?
O1 C7 C6 118.6(3) . . ?
C8 C7 C6 127.5(2) . . ?
C9 C8 C7 131.0(3) . . ?
C9 C8 H8 114.5 . . ?
C7 C8 H8 114.5 . . ?
C8 C9 C10 128.8(3) . . ?
C8 C9 C16 114.8(3) . . ?
C10 C9 C16 116.4(3) . . ?
C11 C10 C15 118.2(2) . . ?
C11 C10 C9 121.5(3) . . ?
C15 C10 C9 119.9(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 Si1 129.0(3) . . ?
C13 C12 Si1 111.67(18) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 Si2 128.4(3) . . ?
C12 C13 Si2 112.5(2) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 S1 118.3(3) . . ?
C10 C15 S1 121.07(19) . . ?
O2 C16 C17 121.5(3) . . ?
O2 C16 C9 119.9(3) . . ?
C17 C16 C9 118.6(3) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C16 119.0(3) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C18 C19 119.7(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 O3 Si1 118.0(2) . . ?
C1 S1 C15 95.22(15) . . ?
O3 Si1 C24 110.7(2) . . ?
O3 Si1 C23 110.69(19) . . ?
C24 Si1 C23 110.0(2) . . ?
O3 Si1 C12 98.49(15) . . ?
C24 Si1 C12 114.31(17) . . ?
C23 Si1 C12 112.2(2) . . ?
O3 Si2 C25 110.2(2) . . ?
O3 Si2 C26 112.40(17) . . ?
C25 Si2 C26 111.2(2) . . ?
O3 Si2 C13 98.2(2) . . ?
C25 Si2 C13 114.0(2) . . ?
C26 Si2 C13 110.33(19) . . ?

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
C6 C1 C2 C3 -2.0(4) . . . . ?
S1 C1 C2 C3 177.0(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 C5 2.8(5) . . . . ?
C3 C4 C5 C6 -2.7(5) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C7 175.5(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
S1 C1 C6 C5 -176.9(2) . . . . ?
C2 C1 C6 C7 -172.6(3) . . . . ?
S1 C1 C6 C7 8.4(4) . . . . ?
C5 C6 C7 O1 -18.5(4) . . . . ?
C1 C6 C7 O1 156.4(3) . . . . ?
C5 C6 C7 C8 161.6(3) . . . . ?
C1 C6 C7 C8 -23.6(4) . . . . ?
O1 C7 C8 C9 134.2(3) . . . . ?
C6 C7 C8 C9 -45.8(5) . . . . ?
C7 C8 C9 C10 21.2(5) . . . . ?
C7 C8 C9 C16 -158.8(3) . . . . ?
C8 C9 C10 C11 -131.6(3) . . . . ?
C16 C9 C10 C11 48.5(3) . . . . ?
C8 C9 C10 C15 55.1(4) . . . . ?
C16 C9 C10 C15 -124.9(3) . . . . ?
C15 C10 C11 C12 1.7(4) . . . . ?
C9 C10 C11 C12 -171.8(2) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C10 C11 C12 Si1 179.44(19) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
Si1 C12 C13 C14 179.10(18) . . . . ?
C11 C12 C13 Si2 174.75(18) . . . . ?
Si1 C12 C13 Si2 -4.3(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
Si2 C13 C14 C15 -175.15(19) . . . . ?
C13 C14 C15 C10 1.5(4) . . . . ?
C13 C14 C15 S1 -178.65(18) . . . . ?
C11 C10 C15 C14 -2.7(4) . . . . ?
C9 C10 C15 C14 170.9(2) . . . . ?
C11 C10 C15 S1 177.41(18) . . . . ?
C9 C10 C15 S1 -9.0(3) . . . . ?
C8 C9 C16 O2 122.4(3) . . . . ?
C10 C9 C16 O2 -57.6(4) . . . . ?
C8 C9 C16 C17 -55.9(4) . . . . ?
C10 C9 C16 C17 124.1(3) . . . . ?
O2 C16 C17 C22 -26.3(4) . . . . ?
C9 C16 C17 C22 152.0(3) . . . . ?
O2 C16 C17 C18 151.5(3) . . . . ?
C9 C16 C17 C18 -30.2(4) . . . . ?
C22 C17 C18 C19 1.5(5) . . . . ?
C16 C17 C18 C19 -176.3(3) . . . . ?
C17 C18 C19 C20 -2.0(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C17 -0.4(6) . . . . ?
C18 C17 C22 C21 -0.3(5) . . . . ?
C16 C17 C22 C21 177.5(3) . . . . ?
C2 C1 S1 C15 -103.1(3) . . . . ?
C6 C1 S1 C15 75.9(3) . . . . ?
C14 C15 S1 C1 95.2(2) . . . . ?
C10 C15 S1 C1 -84.9(2) . . . . ?
Si2 O3 Si1 C24 -131.3(2) . . . . ?
Si2 O3 Si1 C23 106.5(3) . . . . ?
Si2 O3 Si1 C12 -11.24(16) . . . . ?
C11 C12 Si1 O3 -169.9(2) . . . . ?
C13 C12 Si1 O3 9.0(2) . . . . ?
C11 C12 Si1 C24 -52.5(3) . . . . ?
C13 C12 Si1 C24 126.4(3) . . . . ?
C11 C12 Si1 C23 73.6(3) . . . . ?
C13 C12 Si1 C23 -107.5(2) . . . . ?
Si1 O3 Si2 C25 -110.2(3) . . . . ?
Si1 O3 Si2 C26 125.22(18) . . . . ?
Si1 O3 Si2 C13 9.18(15) . . . . ?
C14 C13 Si2 O3 174.0(2) . . . . ?
C12 C13 Si2 O3 -2.25(19) . . . . ?
C14 C13 Si2 C25 -69.6(3) . . . . ?
C12 C13 Si2 C25 114.2(2) . . . . ?
C14 C13 Si2 C26 56.3(3) . . . . ?
C12 C13 Si2 C26 -119.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_190227a_0m
_database_code_depnum_ccdc_archive 'CCDC 1915323'
loop_
_audit_author_name
_audit_author_address
peng
;Shanghai University
China
;
_audit_update_record             
;
2019-05-10 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 O4 S Si2'
_chemical_formula_weight         502.72

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.329(5)
_cell_length_b                   17.205(7)
_cell_length_c                   15.111(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.615(5)
_cell_angle_gamma                90.00
_cell_volume                     2648(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7327
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.64

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9351
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13438
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4665
_reflns_number_gt                4031
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0485P)²+1.1696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4665
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.25998(5) 0.22017(3) 0.28767(4) 0.04127(17) Uani 1 1 d . . .
Si2 Si 1.04200(5) 0.13210(3) 0.20226(4) 0.04140(17) Uani 1 1 d . . .
S1 S 1.01419(5) 0.27864(3) 0.59120(3) 0.04795(17) Uani 1 1 d . . .
C1 C 0.9304(2) 0.36956(13) 0.57255(15) 0.0523(6) Uani 1 1 d . . .
C2 C 0.9980(3) 0.43286(16) 0.6165(2) 0.0743(8) Uani 1 1 d . . .
H2 H 1.0805 0.4256 0.6510 0.089 Uiso 1 1 calc R . .
C3 C 0.9422(4) 0.50664(17) 0.6087(3) 0.0938(11) Uani 1 1 d . . .
H3 H 0.9855 0.5479 0.6406 0.113 Uiso 1 1 calc R . .
C4 C 0.8240(4) 0.51907(17) 0.5544(3) 0.0930(10) Uani 1 1 d . . .
H4 H 0.7894 0.5690 0.5468 0.112 Uiso 1 1 calc R . .
C5 C 0.7581(3) 0.45821(14) 0.5118(2) 0.0715(7) Uani 1 1 d . . .
H5 H 0.6777 0.4672 0.4753 0.086 Uiso 1 1 calc R . .
C6 C 0.8069(2) 0.38200(12) 0.52081(15) 0.0513(5) Uani 1 1 d . . .
C7 C 0.7149(2) 0.32178(13) 0.47874(15) 0.0514(5) Uani 1 1 d . . .
C8 C 0.71518(19) 0.23933(12) 0.50961(14) 0.0436(5) Uani 1 1 d . . .
H8 H 0.6578 0.2269 0.5488 0.052 Uiso 1 1 calc R . .
C9 C 0.78880(18) 0.18202(11) 0.48697(13) 0.0388(4) Uani 1 1 d . . .
C10 C 0.90247(17) 0.19480(10) 0.44034(12) 0.0350(4) Uani 1 1 d . . .
C11 C 0.90702(17) 0.16206(10) 0.35652(13) 0.0369(4) Uani 1 1 d . . .
H11 H 0.8362 0.1326 0.3289 0.044 Uiso 1 1 calc R . .
C12 C 1.01403(17) 0.17220(10) 0.31324(12) 0.0347(4) Uani 1 1 d . . .
C13 C 1.12310(17) 0.21645(10) 0.35578(12) 0.0362(4) Uani 1 1 d . . .
C14 C 1.11784(17) 0.24962(11) 0.43921(13) 0.0390(4) Uani 1 1 d . . .
H14 H 1.1888 0.2787 0.4675 0.047 Uiso 1 1 calc R . .
C15 C 1.00888(18) 0.24023(11) 0.48092(12) 0.0363(4) Uani 1 1 d . . .
C16 C 0.75504(19) 0.10127(12) 0.51187(14) 0.0446(5) Uani 1 1 d . . .
C17 C 0.8197(2) -0.03228(12) 0.51171(16) 0.0520(5) Uani 1 1 d . . .
H17A H 0.7582 -0.0372 0.5534 0.062 Uiso 1 1 calc R . .
H17B H 0.9008 -0.0579 0.5377 0.062 Uiso 1 1 calc R . .
C18 C 0.7641(2) -0.07016(11) 0.42466(15) 0.0470(5) Uani 1 1 d . . .
C19 C 0.6326(2) -0.08689(17) 0.4039(2) 0.0731(8) Uani 1 1 d . . .
H19 H 0.5765 -0.0739 0.4437 0.088 Uiso 1 1 calc R . .
C20 C 0.5839(3) -0.1230(2) 0.3236(3) 0.0974(11) Uani 1 1 d . . .
H20 H 0.4949 -0.1348 0.3101 0.117 Uiso 1 1 calc R . .
C21 C 0.6643(3) -0.14183(17) 0.2636(2) 0.0833(9) Uani 1 1 d . . .
H21 H 0.6303 -0.1658 0.2095 0.100 Uiso 1 1 calc R . .
C22 C 0.7956(3) -0.12493(17) 0.2839(2) 0.0767(8) Uani 1 1 d . . .
H22 H 0.8515 -0.1374 0.2437 0.092 Uiso 1 1 calc R . .
C23 C 0.8443(2) -0.08939(15) 0.36402(18) 0.0636(6) Uani 1 1 d . . .
H23 H 0.9334 -0.0781 0.3775 0.076 Uiso 1 1 calc R . .
C24 C 0.9161(2) 0.16158(18) 0.10627(17) 0.0687(7) Uani 1 1 d . . .
H24A H 0.9079 0.2172 0.1054 0.103 Uiso 1 1 calc R . .
H24B H 0.8333 0.1386 0.1123 0.103 Uiso 1 1 calc R . .
H24C H 0.9418 0.1443 0.0513 0.103 Uiso 1 1 calc R . .
C25 C 1.0597(3) 0.02517(15) 0.2065(2) 0.0765(8) Uani 1 1 d . . .
H25A H 1.0803 0.0067 0.1506 0.115 Uiso 1 1 calc R . .
H25B H 0.9788 0.0021 0.2168 0.115 Uiso 1 1 calc R . .
H25C H 1.1290 0.0111 0.2544 0.115 Uiso 1 1 calc R . .
C26 C 1.4057(2) 0.16397(17) 0.33904(19) 0.0688(7) Uani 1 1 d . . .
H26A H 1.3832 0.1099 0.3404 0.103 Uiso 1 1 calc R . .
H26B H 1.4349 0.1821 0.3991 0.103 Uiso 1 1 calc R . .
H26C H 1.4746 0.1707 0.3043 0.103 Uiso 1 1 calc R . .
C27 C 1.3070(2) 0.32026(14) 0.26300(18) 0.0614(6) Uani 1 1 d . . .
H27A H 1.3689 0.3189 0.2222 0.092 Uiso 1 1 calc R . .
H27B H 1.3462 0.3453 0.3177 0.092 Uiso 1 1 calc R . .
H27C H 1.2303 0.3486 0.2363 0.092 Uiso 1 1 calc R . .
O1 O 0.6235(2) 0.33956(12) 0.42076(15) 0.0871(6) Uani 1 1 d . . .
O2 O 0.65958(18) 0.08469(10) 0.54290(16) 0.0844(7) Uani 1 1 d . . .
O3 O 0.84518(13) 0.05013(8) 0.49692(10) 0.0485(4) Uani 1 1 d . . .
O4 O 1.18320(13) 0.17511(9) 0.19693(9) 0.0470(4) 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
Si1 O4 1.6574(15) . ?
Si1 C27 1.844(2) . ?
Si1 C26 1.847(2) . ?
Si1 C13 1.8837(19) . ?
Si2 O4 1.6494(15) . ?
Si2 C25 1.849(3) . ?
Si2 C24 1.850(3) . ?
Si2 C12 1.880(2) . ?
S1 C15 1.785(2) . ?
S1 C1 1.787(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.391(4) . ?
C3 C4 1.369(5) . ?
C4 C5 1.351(4) . ?
C5 C6 1.403(3) . ?
C6 C7 1.476(3) . ?
C7 O1 1.215(3) . ?
C7 C8 1.493(3) . ?
C8 C9 1.325(3) . ?
C9 C10 1.483(3) . ?
C9 C16 1.496(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.421(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.388(3) . ?
C16 O2 1.195(2) . ?
C16 O3 1.328(2) . ?
C17 O3 1.466(2) . ?
C17 C18 1.494(3) . ?
C18 C19 1.372(3) . ?
C18 C23 1.374(3) . ?
C19 C20 1.382(5) . ?
C20 C21 1.367(5) . ?
C21 C22 1.371(4) . ?
C22 C23 1.375(4) . ?

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
O4 Si1 C27 112.04(10) . . ?
O4 Si1 C26 110.27(11) . . ?
C27 Si1 C26 110.51(12) . . ?
O4 Si1 C13 97.88(8) . . ?
C27 Si1 C13 112.89(10) . . ?
C26 Si1 C13 112.68(11) . . ?
O4 Si2 C25 111.43(11) . . ?
O4 Si2 C24 110.49(11) . . ?
C25 Si2 C24 110.65(14) . . ?
O4 Si2 C12 98.50(8) . . ?
C25 Si2 C12 111.29(11) . . ?
C24 Si2 C12 113.97(11) . . ?
C15 S1 C1 103.79(10) . . ?
C6 C1 C2 118.9(2) . . ?
C6 C1 S1 126.54(16) . . ?
C2 C1 S1 114.6(2) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 120.6(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 122.3(3) . . ?
C1 C6 C5 118.5(2) . . ?
C1 C6 C7 126.6(2) . . ?
C5 C6 C7 114.8(2) . . ?
O1 C7 C6 120.0(2) . . ?
O1 C7 C8 115.2(2) . . ?
C6 C7 C8 124.4(2) . . ?
C9 C8 C7 126.74(19) . . ?
C8 C9 C10 123.12(18) . . ?
C8 C9 C16 117.30(17) . . ?
C10 C9 C16 119.58(16) . . ?
C11 C10 C15 118.63(16) . . ?
C11 C10 C9 121.42(16) . . ?
C15 C10 C9 119.95(17) . . ?
C12 C11 C10 121.90(16) . . ?
C11 C12 C13 119.22(17) . . ?
C11 C12 Si2 128.92(14) . . ?
C13 C12 Si2 111.83(13) . . ?
C14 C13 C12 118.75(16) . . ?
C14 C13 Si1 128.81(14) . . ?
C12 C13 Si1 112.43(14) . . ?
C15 C14 C13 121.35(17) . . ?
C14 C15 C10 120.11(17) . . ?
C14 C15 S1 118.68(14) . . ?
C10 C15 S1 120.92(14) . . ?
O2 C16 O3 123.8(2) . . ?
O2 C16 C9 124.24(19) . . ?
O3 C16 C9 111.91(16) . . ?
O3 C17 C18 109.88(17) . . ?
C19 C18 C23 118.7(2) . . ?
C19 C18 C17 120.9(2) . . ?
C23 C18 C17 120.4(2) . . ?
C18 C19 C20 119.8(3) . . ?
C21 C20 C19 121.1(3) . . ?
C20 C21 C22 119.3(3) . . ?
C21 C22 C23 119.6(3) . . ?
C18 C23 C22 121.5(2) . . ?
C16 O3 C17 117.79(16) . . ?
Si2 O4 Si1 118.31(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
