# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_crs-20220315
_database_code_depnum_ccdc_archive 'CCDC 2177517'
loop_
_audit_author_name
_audit_author_address
si-h-s
;henan normal university
China
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H28 O4 S Si'
_chemical_formula_sum            'C27 H28 O4 S Si'
_chemical_formula_weight         476.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Si1 S1 C1 O1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   11.1642(5)
_cell_length_b                   19.7847(10)
_cell_length_c                   11.8671(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.346(4)
_cell_angle_gamma                90
_cell_volume                     2570.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4000
_cell_measurement_theta_min      4.3760
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11571
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.389
_diffrn_reflns_theta_min         4.408
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  32.00   1.00    1.00    --  -35.62  81.00-112.00   97
  2  ω    100.00 175.00   1.00    2.28    --  107.12  81.00-112.00   75
  3  ω     39.00 136.00   1.00    2.28    --  107.12 -81.00 124.00   97
  4  ω    -54.00 -23.00   1.00    1.00    --  -35.62  38.00   0.00   31
  5  ω   -108.00 -36.00   1.00    1.00    --  -35.62 178.00 -30.00   72
  6  ω      7.00  33.00   1.00    1.00    --  -35.62  38.00   0.00   26
  7  ω     55.00 106.00   1.00    1.00    --   35.62-178.00  90.00   51
  8  ω     19.00  88.00   1.00    1.00    --   35.62  57.00-120.00   69
  9  ω    -22.00  18.00   1.00    1.00    --   35.62 -81.00 124.00   40
 10  ω     22.00  61.00   1.00    1.00    --   35.62 -81.00 124.00   39
 11  ω     37.00  76.00   1.00    2.28    --  107.12 -30.00 120.00   39
 12  ω     56.00 109.00   1.00    2.28    --  107.12 -95.00  90.00   53
 13  ω     70.00 124.00   1.00    2.28    --  107.12 -45.00-180.00   54
 14  ω    103.00 158.00   1.00    2.28    --  107.12  61.00 -60.00   55
 15  ω    101.00 176.00   1.00    2.28    --  107.12 111.00 120.00   75
 16  ω     92.00 125.00   1.00    2.28    --  107.12 -61.00-180.00   33
 17  ω     41.00  79.00   1.00    2.28    --  107.12 -61.00-180.00   38
 18  ω     85.00 129.00   1.00    2.28    --  107.12 -30.00 120.00   44
 19  ω    119.00 170.00   1.00    2.28    --  107.12  61.00-180.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0416259000
_diffrn_orient_matrix_UB_12      0.0668193000
_diffrn_orient_matrix_UB_13      -0.0622120000
_diffrn_orient_matrix_UB_21      -0.0999076000
_diffrn_orient_matrix_UB_22      0.0075828000
_diffrn_orient_matrix_UB_23      0.0721347000
_diffrn_orient_matrix_UB_31      0.0900403000
_diffrn_orient_matrix_UB_32      0.0391918000
_diffrn_orient_matrix_UB_33      0.0919692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4010
_reflns_number_total             4844
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.206
_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)+(0.0863P)²+3.7755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C21
 0.7 with sigma of 0.02
 C21-H21
 0.93 with sigma of 0.02
3. Rigid bond restraints
 S23, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C11(H11a,H11b)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C6(H6), C15(H15), C19(H19), C24(H24), C2(H2), C5(H5), C17(H17),
 C18(H18), C4(H4), C16(H16), C3(H3)
4.d Idealised Me refined as rotating group:
 C33(H33a,H33b,H33c), C27(H27a,H27b,H27c), C31(H31a,H31b,H31c)
;
_atom_sites_solution_hydrogens   mixed
_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
Si7 Si 0.61040(9) 0.47689(5) 0.32599(8) 0.0437(3) Uani 1 1 d . . . . .
S23 S 0.54409(15) 0.34233(8) -0.05692(11) 0.0872(4) Uani 1 1 d . U . . .
O26 O 0.2902(3) 0.26775(14) 0.2987(2) 0.0602(7) Uani 1 1 d . . . . .
O30 O 0.0220(3) 0.30694(18) 0.2823(3) 0.0761(9) Uani 1 1 d . . . . .
O28 O 0.2890(4) 0.33102(16) 0.4514(2) 0.0779(10) Uani 1 1 d . . . . .
O32 O 0.0135(3) 0.3583(2) 0.1166(3) 0.0903(12) Uani 1 1 d . . . . .
C9 C 0.3644(3) 0.43456(16) 0.2355(3) 0.0407(7) Uani 1 1 d . . . . .
C20 C 0.5192(3) 0.38758(17) 0.1385(3) 0.0413(7) Uani 1 1 d . . . . .
C8 C 0.4826(3) 0.43185(16) 0.2277(3) 0.0417(7) Uani 1 1 d . . . . .
C13 C 0.2671(3) 0.38921(18) 0.1716(3) 0.0435(8) Uani 1 1 d . . . . .
H13A H 0.301815 0.348715 0.144884 0.052 Uiso 1 1 calc R U . . .
H13B H 0.217638 0.412254 0.106605 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6085(3) 0.2955(2) 0.0575(4) 0.0576(8) Uani 1 1 d D U . . .
H22 H 0.651542 0.255429 0.054760 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1923(3) 0.37257(17) 0.2643(3) 0.0426(7) Uani 1 1 d . . . . .
C25 C 0.2615(3) 0.32276(18) 0.3509(3) 0.0452(8) Uani 1 1 d . . . . .
C14 C 0.7005(3) 0.41066(19) 0.4196(3) 0.0483(8) Uani 1 1 d . . . . .
C10 C 0.3053(4) 0.47888(17) 0.3137(3) 0.0471(8) Uani 1 1 d . . . . .
H10 H 0.358053 0.481292 0.390053 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7164(3) 0.52274(18) 0.2478(3) 0.0495(9) Uani 1 1 d . . . . .
C29 C 0.0666(3) 0.3453(2) 0.2112(3) 0.0505(9) Uani 1 1 d . . . . .
C11 C 0.1846(3) 0.44213(19) 0.3215(3) 0.0515(9) Uani 1 1 d . . . . .
H11A H 0.176995 0.436743 0.400998 0.062 Uiso 1 1 calc R U . . .
H11B H 0.114711 0.467433 0.281107 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5868(4) 0.3264(2) 0.1566(4) 0.0552(9) Uani 1 1 d D . . . .
C6 C 0.7744(4) 0.4899(2) 0.1709(4) 0.0606(10) Uani 1 1 d . . . . .
H6 H 0.758300 0.444395 0.155115 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8270(4) 0.4114(2) 0.4469(4) 0.0662(11) Uani 1 1 d . . . . .
H15 H 0.869337 0.446553 0.420303 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6422(4) 0.3574(2) 0.4633(4) 0.0634(11) Uani 1 1 d . . . . .
H19 H 0.557276 0.355989 0.448360 0.076 Uiso 1 1 calc R U . . .
C33 C 0.2819(5) 0.5501(2) 0.2638(4) 0.0683(12) Uani 1 1 d . . . . .
H33A H 0.358457 0.572457 0.265176 0.102 Uiso 1 1 calc R U . . .
H33B H 0.234867 0.575324 0.308880 0.102 Uiso 1 1 calc R U . . .
H33C H 0.237545 0.547169 0.185919 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4900(4) 0.4016(2) 0.0238(3) 0.0648(11) Uani 1 1 d . . . . .
H24 H 0.445405 0.439305 -0.006689 0.078 Uiso 1 1 calc R U . . .
C2 C 0.7409(4) 0.5909(2) 0.2675(4) 0.0680(12) Uani 1 1 d . . . . .
H2 H 0.702142 0.614299 0.318027 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8558(4) 0.5234(3) 0.1173(4) 0.0729(13) Uani 1 1 d . . . . .
H5 H 0.895791 0.500221 0.067351 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8308(5) 0.3084(3) 0.5522(4) 0.0804(15) Uani 1 1 d . . . . .
H17 H 0.874400 0.274053 0.595384 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7067(5) 0.3067(2) 0.5279(4) 0.0750(13) Uani 1 1 d . . . . .
H18 H 0.665420 0.271262 0.554913 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8780(5) 0.5911(3) 0.1373(5) 0.0859(17) Uani 1 1 d . . . . .
H4 H 0.931018 0.614019 0.099309 0.103 Uiso 1 1 calc R U . . .
C27 C 0.3611(5) 0.2166(2) 0.3691(5) 0.0744(13) Uani 1 1 d . . . . .
H27A H 0.375310 0.179337 0.321573 0.112 Uiso 1 1 calc R U . . .
H27B H 0.317244 0.201086 0.426012 0.112 Uiso 1 1 calc R U . . .
H27C H 0.438009 0.235439 0.406378 0.112 Uiso 1 1 calc R U . . .
C16 C 0.8916(5) 0.3606(3) 0.5132(4) 0.0841(16) Uani 1 1 d . . . . .
H16 H 0.976437 0.362125 0.531122 0.101 Uiso 1 1 calc R U . . .
C31 C -0.0993(5) 0.2802(3) 0.2407(5) 0.098(2) Uani 1 1 d . . . . .
H31A H -0.095405 0.244630 0.186584 0.148 Uiso 1 1 calc R U . . .
H31B H -0.151614 0.315588 0.203896 0.148 Uiso 1 1 calc R U . . .
H31C H -0.131390 0.262683 0.304196 0.148 Uiso 1 1 calc R U . . .
C3 C 0.8222(6) 0.6245(3) 0.2131(5) 0.0909(17) Uani 1 1 d . . . . .
H3 H 0.838652 0.670056 0.228219 0.109 Uiso 1 1 calc R U . . .
H7 H 0.567(4) 0.525(2) 0.393(3) 0.057(11) Uiso 1 1 d . . . . .
H21 H 0.611(3) 0.3103(18) 0.2295(19) 0.045(10) Uiso 1 1 d 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
Si7 C8 1.881(3) . ?
Si7 C14 1.877(4) . ?
Si7 C1 1.875(4) . ?
Si7 H7 1.38(4) . ?
S23 C22 1.684(5) . ?
S23 C24 1.699(4) . ?
O26 C25 1.322(4) . ?
O26 C27 1.445(5) . ?
O30 C29 1.304(5) . ?
O30 C31 1.447(5) . ?
O28 C25 1.183(4) . ?
O32 C29 1.190(5) . ?
C9 C8 1.341(5) . ?
C9 C13 1.495(5) . ?
C9 C10 1.519(5) . ?
C20 C8 1.492(5) . ?
C20 C21 1.419(5) . ?
C20 C24 1.363(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.542(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.389(5) . ?
C12 C25 1.520(5) . ?
C12 C29 1.520(5) . ?
C12 C11 1.544(5) . ?
C14 C15 1.386(6) . ?
C14 C19 1.391(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.551(5) . ?
C10 C33 1.531(5) . ?
C1 C6 1.381(6) . ?
C1 C2 1.386(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 H21 0.913(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.374(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(7) . ?
C17 C16 1.365(8) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.361(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16 H16 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C3 H3 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
C8 Si7 H7 111.6(16) . . ?
C14 Si7 C8 106.81(15) . . ?
C14 Si7 H7 110.2(16) . . ?
C1 Si7 C8 113.47(15) . . ?
C1 Si7 C14 108.29(17) . . ?
C1 Si7 H7 106.4(16) . . ?
C22 S23 C24 93.9(2) . . ?
C25 O26 C27 117.5(3) . . ?
C29 O30 C31 116.3(4) . . ?
C8 C9 C13 124.6(3) . . ?
C8 C9 C10 128.1(3) . . ?
C13 C9 C10 107.3(3) . . ?
C21 C20 C8 127.2(3) . . ?
C24 C20 C8 122.9(3) . . ?
C24 C20 C21 109.9(3) . . ?
C9 C8 Si7 125.1(3) . . ?
C9 C8 C20 118.9(3) . . ?
C20 C8 Si7 116.0(2) . . ?
C9 C13 H13A 111.4 . . ?
C9 C13 H13B 111.4 . . ?
C9 C13 C12 102.0(3) . . ?
H13A C13 H13B 109.2 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
S23 C22 H22 125.6 . . ?
C21 C22 S23 108.7(3) . . ?
C21 C22 H22 125.6 . . ?
C13 C12 C11 102.0(3) . . ?
C25 C12 C13 110.2(3) . . ?
C25 C12 C29 110.8(3) . . ?
C25 C12 C11 110.3(3) . . ?
C29 C12 C13 111.4(3) . . ?
C29 C12 C11 111.8(3) . . ?
O26 C25 C12 110.8(3) . . ?
O28 C25 O26 123.2(4) . . ?
O28 C25 C12 126.0(3) . . ?
C15 C14 Si7 122.2(3) . . ?
C15 C14 C19 116.8(4) . . ?
C19 C14 Si7 120.9(3) . . ?
C9 C10 H10 109.8 . . ?
C9 C10 C11 104.7(3) . . ?
C9 C10 C33 110.9(3) . . ?
C11 C10 H10 109.8 . . ?
C33 C10 H10 109.8 . . ?
C33 C10 C11 111.7(3) . . ?
C6 C1 Si7 121.5(3) . . ?
C6 C1 C2 117.8(4) . . ?
C2 C1 Si7 120.7(3) . . ?
O30 C29 C12 112.1(3) . . ?
O32 C29 O30 123.6(4) . . ?
O32 C29 C12 124.3(4) . . ?
C12 C11 C10 105.5(3) . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
C20 C21 H21 120(2) . . ?
C22 C21 C20 115.1(4) . . ?
C22 C21 H21 125(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C10 C33 H33A 109.5 . . ?
C10 C33 H33B 109.5 . . ?
C10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S23 C24 H24 123.8 . . ?
C20 C24 S23 112.4(3) . . ?
C20 C24 H24 123.8 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
O30 C31 H31A 109.5 . . ?
O30 C31 H31B 109.5 . . ?
O30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?

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
Si7 C14 C15 C16 -177.9(4) . . . . ?
Si7 C14 C19 C18 177.1(4) . . . . ?
Si7 C1 C6 C5 -177.5(3) . . . . ?
Si7 C1 C2 C3 177.8(4) . . . . ?
S23 C22 C21 C20 -0.4(4) . . . . ?
C9 C13 C12 C25 -74.4(3) . . . . ?
C9 C13 C12 C29 162.2(3) . . . . ?
C9 C13 C12 C11 42.7(3) . . . . ?
C9 C10 C11 C12 9.6(4) . . . . ?
C8 Si7 C14 C15 138.9(3) . . . . ?
C8 Si7 C14 C19 -39.9(4) . . . . ?
C8 Si7 C1 C6 -55.4(4) . . . . ?
C8 Si7 C1 C2 125.9(3) . . . . ?
C8 C9 C13 C12 138.2(3) . . . . ?
C8 C9 C10 C11 -158.3(3) . . . . ?
C8 C9 C10 C33 81.1(5) . . . . ?
C8 C20 C21 C22 -179.8(3) . . . . ?
C8 C20 C24 S23 179.9(3) . . . . ?
C13 C9 C8 Si7 -168.2(2) . . . . ?
C13 C9 C8 C20 8.7(5) . . . . ?
C13 C9 C10 C11 17.8(3) . . . . ?
C13 C9 C10 C33 -102.8(4) . . . . ?
C13 C12 C25 O26 -55.5(4) . . . . ?
C13 C12 C25 O28 123.3(4) . . . . ?
C13 C12 C29 O30 154.3(3) . . . . ?
C13 C12 C29 O32 -26.9(6) . . . . ?
C13 C12 C11 C10 -32.2(3) . . . . ?
C22 S23 C24 C20 0.1(4) . . . . ?
C25 C12 C29 O30 31.2(4) . . . . ?
C25 C12 C29 O32 -150.1(4) . . . . ?
C25 C12 C11 C10 84.9(3) . . . . ?
C14 Si7 C8 C9 107.9(3) . . . . ?
C14 Si7 C8 C20 -69.2(3) . . . . ?
C14 Si7 C1 C6 63.0(3) . . . . ?
C14 Si7 C1 C2 -115.7(3) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C14 C19 C18 C17 1.1(8) . . . . ?
C10 C9 C8 Si7 7.2(5) . . . . ?
C10 C9 C8 C20 -175.8(3) . . . . ?
C10 C9 C13 C12 -38.0(3) . . . . ?
C1 Si7 C8 C9 -132.9(3) . . . . ?
C1 Si7 C8 C20 50.1(3) . . . . ?
C1 Si7 C14 C15 16.3(4) . . . . ?
C1 Si7 C14 C19 -162.4(3) . . . . ?
C1 C6 C5 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C29 C12 C25 O26 68.3(4) . . . . ?
C29 C12 C25 O28 -112.8(4) . . . . ?
C29 C12 C11 C10 -151.4(3) . . . . ?
C11 C12 C25 O26 -167.4(3) . . . . ?
C11 C12 C25 O28 11.4(5) . . . . ?
C11 C12 C29 O30 -92.2(4) . . . . ?
C11 C12 C29 O32 86.5(5) . . . . ?
C21 C20 C8 Si7 67.8(4) . . . . ?
C21 C20 C8 C9 -109.4(4) . . . . ?
C21 C20 C24 S23 -0.3(5) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C6 C5 C4 C3 2.0(8) . . . . ?
C15 C14 C19 C18 -1.7(6) . . . . ?
C19 C14 C15 C16 0.9(7) . . . . ?
C33 C10 C11 C12 129.7(3) . . . . ?
C24 S23 C22 C21 0.1(3) . . . . ?
C24 C20 C8 Si7 -112.5(4) . . . . ?
C24 C20 C8 C9 70.3(5) . . . . ?
C24 C20 C21 C22 0.4(5) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C5 C4 C3 C2 -1.6(9) . . . . ?
C18 C17 C16 C15 -1.2(9) . . . . ?
C27 O26 C25 O28 -1.5(6) . . . . ?
C27 O26 C25 C12 177.4(3) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C31 O30 C29 O32 -0.6(7) . . . . ?
C31 O30 C29 C12 178.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.540
_oxdiff_exptl_absorpt_empirical_full_min 0.667
