# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_exp_14225_auto
_database_code_depnum_ccdc_archive 'CCDC 2349563'
loop_
_audit_author_name
_audit_author_address
LXY
;Guangxi University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        LXY
_chemical_formula_moiety         'C31 H46 F N S Si2'
_chemical_formula_sum            'C31 H46 F N S Si2'
_chemical_formula_weight         539.93
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1462(4)
_cell_length_b                   13.1951(5)
_cell_length_c                   15.8775(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.946(4)
_cell_angle_gamma                90
_cell_volume                     1694.15(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      23.7030
_cell_measurement_theta_min      2.5140
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15050
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  24.00   1.00    4.00    --   16.88 -57.00 -90.00   76
  2  ω    -39.00   4.00   1.00    4.00    --   16.88 -19.00 120.00   43
  3  ω    -34.00  50.00   1.00    4.00    --   16.88 -19.00 -30.00   84
  4  ω    -44.00  17.00   1.00    4.00    --  -17.43  77.00 150.00   61
  5  ω    -37.00   9.00   1.00    4.00    --  -17.43 -77.00 -60.00   46
  6  ω    -33.00   2.00   1.00    4.00    --  -17.43 -77.00-180.00   35
  7  ω    -36.00  10.00   1.00    4.00    --  -17.43 -77.00  30.00   46
  8  ω    -39.00 -14.00   1.00    4.00    --  -17.43 -77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0479328000
_diffrn_orient_matrix_UB_12      -0.0300430000
_diffrn_orient_matrix_UB_13      0.0308554000
_diffrn_orient_matrix_UB_21      0.0517916000
_diffrn_orient_matrix_UB_22      -0.0145754000
_diffrn_orient_matrix_UB_23      -0.0307427000
_diffrn_orient_matrix_UB_31      0.0520783000
_diffrn_orient_matrix_UB_32      0.0421190000
_diffrn_orient_matrix_UB_33      0.0113655000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.806
_reflns_Friedel_fraction_max     0.622
_reflns_number_gt                4700
_reflns_number_total             6943
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.65(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.043
_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)+(0.1002P)²+0.2582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1946
_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
 C30-C29 = C31-C29 = C28-C26 = C27-C26 = C24-C23 = C20-C18 = C19-C18 = C16-C15
 = C17-C15 = C13-C12 = C14-C12
 1.54 with sigma of 0.01
3. Rigid bond restraints
 F1, C6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(H23A)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(1)
 Sof(H23)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C18(H18), C29(H29), C23(H23A), C23(H23), C12(H12), C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C9(H9), C8(H8)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C),
 C32(H32A,H32B,H32C), 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
Si2 Si 0.85718(16) 0.02031(10) 0.29556(8) 0.0582(4) Uani 1 1 d . . . . .
Si1 Si 1.59676(18) 0.00099(13) 0.87502(8) 0.0694(5) Uani 1 1 d . . . . .
S1 S 1.0348(3) -0.00554(18) 0.63592(15) 0.1195(8) Uani 1 1 d . . . . .
C7 C 1.2025(6) 0.0145(4) 0.5847(3) 0.0552(10) Uani 1 1 d . . . . .
C4 C 1.3047(6) -0.0688(3) 0.5576(3) 0.0493(10) Uani 1 1 d . . . . .
C3 C 1.4415(6) -0.1055(4) 0.6106(3) 0.0572(11) Uani 1 1 d . . . . .
C21 C 1.1307(6) -0.0726(3) 0.4180(3) 0.0520(10) Uani 1 1 d . . . . .
C10 C 1.4857(7) -0.0644(5) 0.6943(3) 0.0685(13) Uani 1 1 d . . . . .
C1 C 1.4986(9) -0.2235(5) 0.5038(5) 0.0800(16) Uani 1 1 d . . . . .
H1 H 1.563412 -0.275269 0.485703 0.096 Uiso 1 1 calc R U . . .
C26 C 0.6583(7) -0.0097(6) 0.3386(4) 0.0898(19) Uani 1 1 d D . . . .
H26 H 0.652575 -0.083843 0.340462 0.108 Uiso 1 1 calc R U . . .
C5 C 1.2662(6) -0.1104(4) 0.4761(3) 0.0525(10) Uani 1 1 d . . . . .
N1 N 1.2264(8) 0.1093(4) 0.5733(5) 0.108(2) Uani 1 1 d . . . . .
C22 C 1.0219(6) -0.0390(4) 0.3694(3) 0.0600(12) Uani 1 1 d . . . . .
C11 C 1.5301(7) -0.0343(5) 0.7649(3) 0.0754(15) Uani 1 1 d . . . . .
F1 F 1.3303(6) -0.2257(4) 0.3739(3) 0.1151(14) Uani 1 1 d . U . . .
C2 C 1.5356(7) -0.1823(5) 0.5826(4) 0.0742(16) Uani 1 1 d . . . . .
H2 H 1.626254 -0.206593 0.618079 0.089 Uiso 1 1 calc R U . . .
C6 C 1.3642(7) -0.1874(4) 0.4512(3) 0.0625(13) Uani 1 1 d . U . . .
C18 C 1.4078(10) 0.0105(11) 0.9296(4) 0.139(4) Uani 1 1 d D . . . .
H18 H 1.357724 -0.055677 0.914758 0.167 Uiso 1 1 calc R U . . .
C29 C 0.8668(7) -0.0382(5) 0.1882(3) 0.0761(15) Uani 1 1 d D . . . .
H29 H 0.780682 -0.005999 0.148673 0.091 Uiso 1 1 calc R U . . .
C23 C 0.9081(10) 0.1588(5) 0.2952(5) 0.094(2) Uani 1 1 d D . . . .
H23A H 1.012200 0.157540 0.270043 0.113 Uiso 0.50(2) 1 calc R U P A 2
H23 H 0.859499 0.179589 0.345985 0.113 Uiso 0.50(2) 1 calc R U P A 1
C28 C 0.5041(8) 0.0238(12) 0.2808(7) 0.162(5) Uani 1 1 d D . . . .
H28A H 0.498093 0.096491 0.280061 0.243 Uiso 1 1 calc R U . . .
H28B H 0.407429 -0.003235 0.301781 0.243 Uiso 1 1 calc R U . . .
H28C H 0.509821 -0.000702 0.224320 0.243 Uiso 1 1 calc R U . . .
C31 C 1.0319(9) -0.0202(8) 0.1541(5) 0.114(3) Uani 1 1 d D . . . .
H31A H 1.053060 0.051244 0.152092 0.172 Uiso 1 1 calc R U . . .
H31B H 1.027483 -0.048155 0.098014 0.172 Uiso 1 1 calc R U . . .
H31C H 1.118904 -0.052503 0.190679 0.172 Uiso 1 1 calc R U . . .
C12 C 1.7345(9) -0.1046(6) 0.9214(4) 0.100(2) Uani 1 1 d D . . . .
H12 H 1.766468 -0.087592 0.981207 0.120 Uiso 1 1 calc R U . . .
C9 C 0.9986(13) 0.1206(7) 0.6382(5) 0.109(3) Uani 1 1 d . . . . .
H9 H 0.912334 0.151089 0.662094 0.131 Uiso 1 1 calc R U . . .
C24 C 0.7989(11) 0.2206(6) 0.2287(6) 0.121(3) Uani 1 1 d D . . . .
H24A H 0.776398 0.181718 0.177560 0.182 Uiso 1 1 calc R U . . .
H24B H 0.855026 0.282055 0.216962 0.182 Uiso 1 1 calc R U . . .
H24C H 0.696685 0.236948 0.250033 0.182 Uiso 1 1 calc R U . . .
C15 C 1.7210(12) 0.1195(6) 0.8729(4) 0.112(3) Uani 1 1 d D . . . .
H15 H 1.817171 0.099378 0.845195 0.135 Uiso 1 1 calc R U . . .
C27 C 0.6564(10) 0.0250(8) 0.4287(5) 0.125(3) Uani 1 1 d D . . . .
H27A H 0.739617 -0.010846 0.465041 0.187 Uiso 1 1 calc R U . . .
H27B H 0.549766 0.011673 0.446239 0.187 Uiso 1 1 calc R U . . .
H27C H 0.678637 0.096454 0.432405 0.187 Uiso 1 1 calc R U . . .
C8 C 1.1058(15) 0.1666(6) 0.6028(7) 0.133(4) Uani 1 1 d . . . . .
H8 H 1.103444 0.236741 0.596773 0.159 Uiso 1 1 calc R U . . .
C30 C 0.8279(13) -0.1509(6) 0.1893(5) 0.123(3) Uani 1 1 d D . . . .
H30A H 0.904452 -0.183929 0.231197 0.185 Uiso 1 1 calc R U . . .
H30B H 0.837547 -0.179376 0.134453 0.185 Uiso 1 1 calc R U . . .
H30C H 0.717285 -0.160445 0.202818 0.185 Uiso 1 1 calc R U . . .
C20 C 1.2764(13) 0.0783(11) 0.8879(9) 0.185(6) Uani 1 1 d D . . . .
H20A H 1.289345 0.144853 0.912213 0.277 Uiso 1 1 calc R U . . .
H20B H 1.169849 0.051855 0.896334 0.277 Uiso 1 1 calc R U . . .
H20C H 1.285283 0.081959 0.828220 0.277 Uiso 1 1 calc R U . . .
C19 C 1.4308(13) 0.0020(14) 1.0248(5) 0.171(5) Uani 1 1 d D . . . .
H19A H 1.486506 -0.060346 1.041206 0.257 Uiso 1 1 calc R U . . .
H19B H 1.324712 0.002832 1.045376 0.257 Uiso 1 1 calc R U . . .
H19C H 1.495755 0.058043 1.048586 0.257 Uiso 1 1 calc R U . . .
C14 C 1.8949(12) -0.1122(11) 0.8804(8) 0.172(5) Uani 1 1 d D . . . .
H14A H 1.869007 -0.125328 0.820816 0.257 Uiso 1 1 calc R U . . .
H14B H 1.961409 -0.166482 0.906326 0.257 Uiso 1 1 calc R U . . .
H14C H 1.954839 -0.049623 0.888427 0.257 Uiso 1 1 calc R U . . .
C16 C 1.6464(16) 0.2058(8) 0.8200(7) 0.181(6) Uani 1 1 d D . . . .
H16A H 1.632589 0.186491 0.761293 0.271 Uiso 1 1 calc R U . . .
H16B H 1.718179 0.263673 0.827712 0.271 Uiso 1 1 calc R U . . .
H16C H 1.540723 0.222668 0.837176 0.271 Uiso 1 1 calc R U . . .
C13 C 1.6395(16) -0.2036(7) 0.9200(8) 0.168(5) Uani 1 1 d D . . . .
H13A H 1.712703 -0.258945 0.912083 0.251 Uiso 1 1 calc R U . . .
H13B H 1.551000 -0.202591 0.874249 0.251 Uiso 1 1 calc R U . . .
H13C H 1.594893 -0.212062 0.972821 0.251 Uiso 1 1 calc R U . . .
C17 C 1.7954(14) 0.1577(7) 0.9604(5) 0.137(4) Uani 1 1 d D . . . .
H17A H 1.707938 0.173975 0.993638 0.206 Uiso 1 1 calc R U . . .
H17B H 1.860442 0.217230 0.953868 0.206 Uiso 1 1 calc R U . . .
H17C H 1.864260 0.105962 0.988662 0.206 Uiso 1 1 calc R U . . .
C32 C 0.964(3) 0.2054(9) 0.3791(12) 0.102(7) Uani 0.50(2) 1 d . . P A 2
H32A H 0.887938 0.187363 0.418603 0.154 Uiso 0.50(2) 1 calc R U P A 2
H32B H 0.966220 0.277782 0.373333 0.154 Uiso 0.50(2) 1 calc R U P A 2
H32C H 1.072116 0.181142 0.399646 0.154 Uiso 0.50(2) 1 calc R U P A 2
C25 C 1.069(2) 0.1932(15) 0.3176(17) 0.132(11) Uani 0.50(2) 1 d . . P A 1
H25A H 1.131198 0.142467 0.350849 0.198 Uiso 0.50(2) 1 calc R U P A 1
H25B H 1.066302 0.254345 0.350206 0.198 Uiso 0.50(2) 1 calc R U P A 1
H25C H 1.119385 0.206605 0.267223 0.198 Uiso 0.50(2) 1 calc R U P A 1


_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
Si2 C26 1.875(6) . ?
Si2 C22 1.846(5) . ?
Si2 C29 1.881(6) . ?
Si2 C23 1.874(7) . ?
Si1 C11 1.827(5) . ?
Si1 C18 1.859(7) . ?
Si1 C12 1.882(8) . ?
Si1 C15 1.865(8) . ?
S1 C7 1.693(5) . ?
S1 C9 1.691(10) . ?
C7 C4 1.474(7) . ?
C7 N1 1.282(8) . ?
C4 C3 1.399(6) . ?
C4 C5 1.405(6) . ?
C3 C10 1.439(7) . ?
C3 C2 1.377(8) . ?
C21 C5 1.440(6) . ?
C21 C22 1.187(6) . ?
C10 C11 1.204(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(9) . ?
C1 C6 1.379(9) . ?
C26 H26 0.9800 . ?
C26 C28 1.529(8) . ?
C26 C27 1.505(8) . ?
C5 C6 1.379(7) . ?
N1 C8 1.367(11) . ?
F1 C6 1.325(6) . ?
C2 H2 0.9300 . ?
C18 H18 0.9800 . ?
C18 C20 1.488(10) . ?
C18 C19 1.505(9) . ?
C29 H29 0.9800 . ?
C29 C31 1.529(8) . ?
C29 C30 1.520(8) . ?
C23 H23A 0.9800 . ?
C23 H23 0.9800 . ?
C23 C24 1.531(8) . ?
C23 C32 1.488(17) . ?
C23 C25 1.390(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C14 1.532(9) . ?
C12 C13 1.518(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.251(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.500(10) . ?
C15 C17 1.533(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C8 H8 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
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
C26 Si2 C29 112.1(3) . . ?
C22 Si2 C26 105.8(3) . . ?
C22 Si2 C29 107.1(2) . . ?
C22 Si2 C23 105.8(3) . . ?
C23 Si2 C26 114.1(4) . . ?
C23 Si2 C29 111.3(3) . . ?
C11 Si1 C18 107.2(3) . . ?
C11 Si1 C12 106.2(3) . . ?
C11 Si1 C15 107.2(3) . . ?
C18 Si1 C12 110.8(4) . . ?
C18 Si1 C15 115.7(5) . . ?
C15 Si1 C12 109.2(4) . . ?
C9 S1 C7 90.5(4) . . ?
C4 C7 S1 122.7(4) . . ?
N1 C7 S1 111.4(4) . . ?
N1 C7 C4 125.9(5) . . ?
C3 C4 C7 121.3(4) . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 C7 119.2(4) . . ?
C4 C3 C10 121.1(5) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 C10 119.3(4) . . ?
C22 C21 C5 178.0(5) . . ?
C11 C10 C3 176.1(6) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.3(5) . . ?
C6 C1 H1 120.4 . . ?
Si2 C26 H26 105.6 . . ?
C28 C26 Si2 113.8(5) . . ?
C28 C26 H26 105.6 . . ?
C27 C26 Si2 113.0(4) . . ?
C27 C26 H26 105.6 . . ?
C27 C26 C28 112.3(8) . . ?
C4 C5 C21 121.6(4) . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C21 119.8(4) . . ?
C7 N1 C8 111.4(7) . . ?
C21 C22 Si2 176.8(4) . . ?
C10 C11 Si1 175.5(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 H2 119.3 . . ?
C1 C6 C5 121.7(5) . . ?
F1 C6 C1 119.4(5) . . ?
F1 C6 C5 118.9(5) . . ?
Si1 C18 H18 99.9 . . ?
C20 C18 Si1 115.1(7) . . ?
C20 C18 H18 99.9 . . ?
C20 C18 C19 119.1(10) . . ?
C19 C18 Si1 117.0(6) . . ?
C19 C18 H18 99.9 . . ?
Si2 C29 H29 107.3 . . ?
C31 C29 Si2 113.1(4) . . ?
C31 C29 H29 107.3 . . ?
C30 C29 Si2 111.1(5) . . ?
C30 C29 H29 107.3 . . ?
C30 C29 C31 110.4(7) . . ?
Si2 C23 H23A 100.8 . . ?
Si2 C23 H23 99.1 . . ?
C24 C23 Si2 114.3(5) . . ?
C24 C23 H23A 100.8 . . ?
C24 C23 H23 99.1 . . ?
C32 C23 Si2 116.3(7) . . ?
C32 C23 H23A 100.8 . . ?
C32 C23 C24 119.0(9) . . ?
C25 C23 Si2 121.3(9) . . ?
C25 C23 H23 99.1 . . ?
C25 C23 C24 116.9(9) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C12 H12 106.6 . . ?
C14 C12 Si1 112.4(6) . . ?
C14 C12 H12 106.6 . . ?
C13 C12 Si1 110.7(6) . . ?
C13 C12 H12 106.6 . . ?
C13 C12 C14 113.4(9) . . ?
S1 C9 H9 125.2 . . ?
C8 C9 S1 109.6(6) . . ?
C8 C9 H9 125.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C15 H15 104.3 . . ?
C16 C15 Si1 117.6(6) . . ?
C16 C15 H15 104.3 . . ?
C16 C15 C17 110.3(8) . . ?
C17 C15 Si1 114.5(6) . . ?
C17 C15 H15 104.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C8 H8 121.5 . . ?
C9 C8 N1 117.0(8) . . ?
C9 C8 H8 121.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 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 C7 C4 C3 -90.5(5) . . . . ?
S1 C7 C4 C5 91.1(5) . . . . ?
S1 C7 N1 C8 -2.5(8) . . . . ?
S1 C9 C8 N1 -1.8(12) . . . . ?
C7 S1 C9 C8 0.3(8) . . . . ?
C7 C4 C3 C10 1.2(7) . . . . ?
C7 C4 C3 C2 -178.9(5) . . . . ?
C7 C4 C5 C21 0.9(7) . . . . ?
C7 C4 C5 C6 179.2(5) . . . . ?
C7 N1 C8 C9 2.9(13) . . . . ?
C4 C7 N1 C8 177.5(6) . . . . ?
C4 C3 C2 C1 0.2(9) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C4 C5 C6 F1 -178.8(5) . . . . ?
C3 C4 C5 C21 -177.5(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C21 C5 C6 C1 177.7(6) . . . . ?
C21 C5 C6 F1 -0.5(8) . . . . ?
C10 C3 C2 C1 -179.9(6) . . . . ?
C26 Si2 C29 C31 -176.5(6) . . . . ?
C26 Si2 C29 C30 -51.7(6) . . . . ?
C26 Si2 C23 C24 -71.7(7) . . . . ?
C26 Si2 C23 C32 73.1(11) . . . . ?
C26 Si2 C23 C25 139.3(16) . . . . ?
C5 C4 C3 C10 179.5(5) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
N1 C7 C4 C3 89.5(7) . . . . ?
N1 C7 C4 C5 -88.9(7) . . . . ?
C22 Si2 C26 C28 -174.0(8) . . . . ?
C22 Si2 C26 C27 56.3(7) . . . . ?
C22 Si2 C29 C31 -60.9(6) . . . . ?
C22 Si2 C29 C30 64.0(6) . . . . ?
C22 Si2 C23 C24 172.3(6) . . . . ?
C22 Si2 C23 C32 -42.8(12) . . . . ?
C22 Si2 C23 C25 23.4(16) . . . . ?
C11 Si1 C18 C20 -53.6(11) . . . . ?
C11 Si1 C18 C19 159.0(10) . . . . ?
C11 Si1 C12 C14 66.1(7) . . . . ?
C11 Si1 C12 C13 -61.8(7) . . . . ?
C11 Si1 C15 C16 51.1(9) . . . . ?
C11 Si1 C15 C17 -177.0(7) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
C2 C1 C6 F1 178.4(6) . . . . ?
C6 C1 C2 C3 0.0(10) . . . . ?
C18 Si1 C12 C14 -177.8(7) . . . . ?
C18 Si1 C12 C13 54.3(8) . . . . ?
C18 Si1 C15 C16 -68.4(9) . . . . ?
C18 Si1 C15 C17 63.5(8) . . . . ?
C29 Si2 C26 C28 -57.5(9) . . . . ?
C29 Si2 C26 C27 172.8(6) . . . . ?
C29 Si2 C23 C24 56.3(7) . . . . ?
C29 Si2 C23 C32 -158.9(11) . . . . ?
C29 Si2 C23 C25 -92.6(16) . . . . ?
C23 Si2 C26 C28 70.2(9) . . . . ?
C23 Si2 C26 C27 -59.6(7) . . . . ?
C23 Si2 C29 C31 54.3(6) . . . . ?
C23 Si2 C29 C30 179.1(6) . . . . ?
C12 Si1 C18 C20 -169.2(9) . . . . ?
C12 Si1 C18 C19 43.4(12) . . . . ?
C12 Si1 C15 C16 165.8(8) . . . . ?
C12 Si1 C15 C17 -62.3(9) . . . . ?
C9 S1 C7 C4 -178.7(5) . . . . ?
C9 S1 C7 N1 1.3(5) . . . . ?
C15 Si1 C18 C20 65.8(10) . . . . ?
C15 Si1 C18 C19 -81.6(11) . . . . ?
C15 Si1 C12 C14 -49.2(8) . . . . ?
C15 Si1 C12 C13 -177.1(7) . . . . ?

_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.797
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_14226_auto
_database_code_depnum_ccdc_archive 'CCDC 2349568'
loop_
_audit_author_name
_audit_author_address
XZK
;Guangxi University
China
;
_audit_update_record             
;
2024-04-19 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        xzk
_chemical_formula_moiety         'C22 H29 N O S Si'
_chemical_formula_sum            'C22 H29 N O S Si'
_chemical_formula_weight         383.61
_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'
N N 0.0061 0.0033 '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'
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                   8.7980(7)
_cell_length_b                   12.4654(13)
_cell_length_c                   21.0908(14)
_cell_angle_alpha                104.490(7)
_cell_angle_beta                 90.974(6)
_cell_angle_gamma                91.921(7)
_cell_volume                     2237.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.4310
_cell_measurement_theta_min      2.8510
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1213
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  53.00   1.00    3.00    --   17.04 -99.00-150.00   72
  2  ω     41.00  68.00   1.00    3.00    --   17.04 178.00 -30.00   27
  3  ω    -51.00  36.00   1.00    3.00    --   17.04 -57.00 -30.00   87
  4  ω    -21.00  86.00   1.00    3.00    --   17.04  19.00 150.00  107
  5  ω    -37.00   9.00   1.00    3.00    --  -17.59 -77.00-120.00   46
  6  ω    -23.00  11.00   1.00    3.00    --  -17.59 -77.00   0.00   34
  7  ω    -38.00   0.00   1.00    3.00    --  -17.59 -77.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0341764000
_diffrn_orient_matrix_UB_12      0.0510855000
_diffrn_orient_matrix_UB_13      0.0009282000
_diffrn_orient_matrix_UB_21      0.0338978000
_diffrn_orient_matrix_UB_22      0.0231619000
_diffrn_orient_matrix_UB_23      0.0314159000
_diffrn_orient_matrix_UB_31      0.0647642000
_diffrn_orient_matrix_UB_32      0.0176940000
_diffrn_orient_matrix_UB_33      -0.0148179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3851
_reflns_number_total             9131
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.022
_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)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2381
_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
 C2, C1, O1, C24, C23
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C39(H39), C42(H42), C36(H36), C20(H20), C17(H17), C14(H14)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C32(H32), C28(H28), C27(H27), C26(H26), C5(H5), C4(H4), C7(H7),
 C10(H10), C8(H8)
3.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C23(H23a,H23b,H23c), C41(H41a,H41b,H41c), C43(H43a,H43b,
 H43c), C44(H44a,H44b,H44c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C1(H1a,
 H1b,H1c), C22(H22a,H22b,H22c), C21(H21a,H21b,H21c), C18(H18a,H18b,H18c),
 C19(H19a,H19b,H19c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
_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
S2 S 0.45327(9) 0.81616(8) 0.37308(3) 0.0621(3) Uani 1 1 d . . . . .
Si2 Si 0.78103(11) 0.57280(9) 0.16087(4) 0.0703(3) Uani 1 1 d . . . . .
O1 O -0.0091(4) 1.1436(3) 0.63036(14) 0.1294(13) Uani 1 1 d . U . . .
N2 N 0.5686(3) 0.7514(2) 0.46857(12) 0.0651(7) Uani 1 1 d . . . . .
C30 C 0.3662(3) 0.8818(3) 0.50361(13) 0.0519(8) Uani 1 1 d . . . . .
C31 C 0.4646(3) 0.8152(3) 0.45471(12) 0.0505(7) Uani 1 1 d . . . . .
C35 C 0.7045(4) 0.6424(3) 0.24024(15) 0.0728(10) Uani 1 1 d . . . . .
C33 C 0.5989(3) 0.7253(3) 0.35738(14) 0.0592(8) Uani 1 1 d . . . . .
C29 C 0.3638(4) 0.8643(3) 0.56604(13) 0.0607(8) Uani 1 1 d . . . . .
H29 H 0.422828 0.810455 0.576708 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6430(4) 0.7009(3) 0.41331(15) 0.0686(9) Uani 1 1 d . . . . .
H32 H 0.720212 0.652147 0.414383 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2716(4) 0.9286(3) 0.61233(15) 0.0721(10) Uani 1 1 d . . . . .
H28 H 0.270849 0.917755 0.654383 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1807(4) 1.0086(3) 0.59764(15) 0.0652(10) Uani 1 1 d . . . . .
C27 C 0.2758(3) 0.9621(3) 0.48929(14) 0.0632(9) Uani 1 1 d . . . . .
H27 H 0.276828 0.974187 0.447533 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6561(4) 0.6828(3) 0.29333(15) 0.0676(10) Uani 1 1 d . . . . .
C26 C 0.1841(3) 1.0246(3) 0.53595(15) 0.0696(10) Uani 1 1 d . . . . .
H26 H 0.124316 1.077902 0.525230 0.084 Uiso 1 1 calc R U . . .
C24 C 0.0795(5) 1.0760(4) 0.64736(19) 0.0869(12) Uani 1 1 d . U . . .
C39 C 0.9802(4) 0.6313(4) 0.15686(17) 0.1053(14) Uani 1 1 d . . . . .
H39 H 0.968211 0.710831 0.161666 0.126 Uiso 1 1 calc R U . . .
C40 C 1.0866(5) 0.6250(5) 0.2120(2) 0.143(2) Uani 1 1 d . . . . .
H40A H 1.038855 0.653781 0.253035 0.215 Uiso 1 1 calc R U . . .
H40B H 1.178226 0.668078 0.210137 0.215 Uiso 1 1 calc R U . . .
H40C H 1.110915 0.549181 0.208103 0.215 Uiso 1 1 calc R U . . .
C42 C 0.7640(6) 0.4205(4) 0.15649(19) 0.1187(16) Uani 1 1 d . . . . .
H42 H 0.655311 0.407470 0.162504 0.142 Uiso 1 1 calc R U . . .
C23 C 0.0871(5) 1.0644(4) 0.71398(17) 0.1116(15) Uani 1 1 d . U . . .
H23A H 0.187068 1.087010 0.732474 0.167 Uiso 1 1 calc R U . . .
H23B H 0.065956 0.988364 0.713981 0.167 Uiso 1 1 calc R U . . .
H23C H 0.013360 1.110192 0.739642 0.167 Uiso 1 1 calc R U . . .
C36 C 0.6568(5) 0.6064(5) 0.09639(18) 0.1208(18) Uani 1 1 d . . . . .
H36 H 0.695391 0.566781 0.053950 0.145 Uiso 1 1 calc R U . . .
C41 C 1.0514(5) 0.5900(5) 0.0899(2) 0.150(2) Uani 1 1 d . . . . .
H41A H 1.070129 0.512455 0.082537 0.226 Uiso 1 1 calc R U . . .
H41B H 1.145638 0.630511 0.088899 0.226 Uiso 1 1 calc R U . . .
H41C H 0.983041 0.601009 0.056362 0.226 Uiso 1 1 calc R U . . .
C43 C 0.8402(7) 0.3860(5) 0.2131(2) 0.153(2) Uani 1 1 d . . . . .
H43A H 0.947456 0.403405 0.213891 0.230 Uiso 1 1 calc R U . . .
H43B H 0.823605 0.307671 0.207583 0.230 Uiso 1 1 calc R U . . .
H43C H 0.797717 0.425189 0.253576 0.230 Uiso 1 1 calc R U . . .
C44 C 0.7938(7) 0.3430(4) 0.0902(2) 0.160(2) Uani 1 1 d . . . . .
H44A H 0.738500 0.366109 0.056614 0.241 Uiso 1 1 calc R U . . .
H44B H 0.761142 0.268708 0.090205 0.241 Uiso 1 1 calc R U . . .
H44C H 0.900688 0.345098 0.081875 0.241 Uiso 1 1 calc R U . . .
C37 C 0.6686(8) 0.7296(6) 0.0990(3) 0.185(3) Uani 1 1 d . . . . .
H37A H 0.631261 0.771315 0.139974 0.278 Uiso 1 1 calc R U . . .
H37B H 0.609098 0.743711 0.063615 0.278 Uiso 1 1 calc R U . . .
H37C H 0.773070 0.751351 0.095094 0.278 Uiso 1 1 calc R U . . .
C38 C 0.4922(5) 0.5631(7) 0.0996(3) 0.201(4) Uani 1 1 d . . . . .
H38A H 0.490444 0.484120 0.093454 0.302 Uiso 1 1 calc R U . . .
H38B H 0.431192 0.581081 0.065797 0.302 Uiso 1 1 calc R U . . .
H38C H 0.452025 0.597124 0.141606 0.302 Uiso 1 1 calc R U . . .
S1 S 1.05523(9) 0.67865(7) 0.62672(3) 0.0624(3) Uani 1 1 d . . . . .
N1 N 0.9321(3) 0.7461(2) 0.53362(12) 0.0677(8) Uani 1 1 d . . . . .
C6 C 1.1342(3) 0.6180(3) 0.49508(13) 0.0528(8) Uani 1 1 d . . . . .
C9 C 1.0386(3) 0.6822(3) 0.54582(12) 0.0499(7) Uani 1 1 d . . . . .
C13 C 0.8098(4) 0.8477(3) 0.76325(16) 0.0767(11) Uani 1 1 d . . . . .
C11 C 0.9086(3) 0.7684(3) 0.64455(14) 0.0586(8) Uani 1 1 d . . . . .
C5 C 1.1300(4) 0.6348(3) 0.43266(14) 0.0651(9) Uani 1 1 d . . . . .
H5 H 1.067416 0.687444 0.422891 0.078 Uiso 1 1 calc R U . . .
O2 O 1.5086(4) 0.3628(3) 0.36180(16) 0.1405(14) Uani 1 1 d . . . . .
C4 C 1.2200(4) 0.5724(3) 0.38472(14) 0.0708(10) Uani 1 1 d . . . . .
H4 H 1.216201 0.583391 0.342718 0.085 Uiso 1 1 calc R U . . .
C7 C 1.2297(4) 0.5387(3) 0.50803(14) 0.0656(9) Uani 1 1 d . . . . .
H7 H 1.233060 0.526314 0.549723 0.079 Uiso 1 1 calc R U . . .
C12 C 0.8566(4) 0.8092(3) 0.70987(15) 0.0681(10) Uani 1 1 d . . . . .
C10 C 0.8609(4) 0.7944(3) 0.58988(15) 0.0681(9) Uani 1 1 d . . . . .
H10 H 0.782843 0.843036 0.590255 0.082 Uiso 1 1 calc R U . . .
C3 C 1.3156(4) 0.4940(3) 0.39813(15) 0.0641(9) Uani 1 1 d . . . . .
C8 C 1.3192(4) 0.4783(3) 0.46006(16) 0.0716(10) Uani 1 1 d . . . . .
H8 H 1.382900 0.426217 0.469864 0.086 Uiso 1 1 calc R U . . .
C2 C 1.4130(5) 0.4275(4) 0.3461(2) 0.0923(13) Uani 1 1 d . U . . .
C1 C 1.3951(5) 0.4386(4) 0.27965(17) 0.1066(15) Uani 1 1 d . U . . .
H1A H 1.459362 0.387816 0.251399 0.160 Uiso 1 1 calc R U . . .
H1B H 1.423214 0.513076 0.278354 0.160 Uiso 1 1 calc R U . . .
H1C H 1.290971 0.422186 0.265159 0.160 Uiso 1 1 calc R U . . .
C20 C 0.5606(6) 0.9953(4) 0.8192(2) 0.1229(18) Uani 1 1 d . . . . .
H20 H 0.523280 1.041347 0.860286 0.147 Uiso 1 1 calc R U . . .
C22 C 0.4311(6) 0.9109(7) 0.7888(3) 0.179(3) Uani 1 1 d . . . . .
H22A H 0.347187 0.949255 0.776366 0.268 Uiso 1 1 calc R U . . .
H22B H 0.398403 0.871610 0.820204 0.268 Uiso 1 1 calc R U . . .
H22C H 0.466963 0.859212 0.750732 0.268 Uiso 1 1 calc R U . . .
C21 C 0.6023(7) 1.0727(5) 0.7763(3) 0.181(3) Uani 1 1 d . . . . .
H21A H 0.641641 1.030639 0.735872 0.272 Uiso 1 1 calc R U . . .
H21B H 0.678143 1.126799 0.798628 0.272 Uiso 1 1 calc R U . . .
H21C H 0.513359 1.109616 0.767401 0.272 Uiso 1 1 calc R U . . .
C17 C 0.6654(5) 0.8168(4) 0.88617(19) 0.1182(16) Uani 1 1 d . . . . .
H17 H 0.588106 0.770390 0.856850 0.142 Uiso 1 1 calc R U . . .
C18 C 0.7754(7) 0.7402(5) 0.8968(3) 0.158(2) Uani 1 1 d . . . . .
H18A H 0.851168 0.778792 0.928342 0.238 Uiso 1 1 calc R U . . .
H18B H 0.822962 0.707574 0.856266 0.238 Uiso 1 1 calc R U . . .
H18C H 0.725528 0.683031 0.912943 0.238 Uiso 1 1 calc R U . . .
C19 C 0.5800(6) 0.8677(5) 0.94863(19) 0.156(2) Uani 1 1 d . . . . .
H19A H 0.539325 0.809647 0.966662 0.234 Uiso 1 1 calc R U . . .
H19B H 0.498334 0.910190 0.938279 0.234 Uiso 1 1 calc R U . . .
H19C H 0.648701 0.915223 0.980057 0.234 Uiso 1 1 calc R U . . .
C14 C 0.8845(6) 1.0242(5) 0.8831(2) 0.144(2) Uani 1 1 d . . . . .
H14 H 0.896553 1.069374 0.851436 0.173 Uiso 1 1 calc R U . . .
C15 C 1.0374(6) 0.9847(6) 0.8850(3) 0.166(2) Uani 1 1 d . . . . .
H15A H 1.108263 1.046917 0.898492 0.248 Uiso 1 1 calc R U . . .
H15B H 1.062377 0.941745 0.842284 0.248 Uiso 1 1 calc R U . . .
H15C H 1.042721 0.939421 0.915671 0.248 Uiso 1 1 calc R U . . .
C16 C 0.8370(7) 1.1109(5) 0.9424(2) 0.177(3) Uani 1 1 d . . . . .
H16A H 0.806938 1.075617 0.976081 0.266 Uiso 1 1 calc R U . . .
H16B H 0.753040 1.149794 0.930603 0.266 Uiso 1 1 calc R U . . .
H16C H 0.920893 1.162420 0.958375 0.266 Uiso 1 1 calc R U . . .
Si1 Si 0.73024(12) 0.92281(10) 0.84108(4) 0.0777(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
S2 C31 1.726(3) . ?
S2 C33 1.720(3) . ?
Si2 C35 1.832(3) . ?
Si2 C39 1.887(4) . ?
Si2 C42 1.879(5) . ?
Si2 C36 1.867(4) . ?
O1 C24 1.278(5) . ?
N2 C31 1.308(4) . ?
N2 C32 1.368(4) . ?
C30 C31 1.467(4) . ?
C30 C29 1.388(4) . ?
C30 C27 1.387(4) . ?
C35 C34 1.199(4) . ?
C33 C32 1.344(4) . ?
C33 C34 1.429(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.390(4) . ?
C32 H32 0.9300 . ?
C28 H28 0.9300 . ?
C28 C25 1.390(5) . ?
C25 C26 1.365(4) . ?
C25 C24 1.497(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C24 C23 1.449(5) . ?
C39 H39 0.9800 . ?
C39 C40 1.500(5) . ?
C39 C41 1.529(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.519(6) . ?
C42 C44 1.520(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C36 H36 0.9800 . ?
C36 C37 1.523(8) . ?
C36 C38 1.537(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
S1 C9 1.722(3) . ?
S1 C11 1.721(3) . ?
N1 C9 1.313(4) . ?
N1 C10 1.362(4) . ?
C6 C9 1.463(4) . ?
C6 C5 1.384(4) . ?
C6 C7 1.393(4) . ?
C13 C12 1.194(4) . ?
C13 Si1 1.837(3) . ?
C11 C12 1.432(4) . ?
C11 C10 1.338(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(4) . ?
O2 C2 1.279(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(4) . ?
C10 H10 0.9300 . ?
C3 C8 1.368(4) . ?
C3 C2 1.500(5) . ?
C8 H8 0.9300 . ?
C2 C1 1.449(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20 0.9800 . ?
C20 C22 1.541(7) . ?
C20 C21 1.520(7) . ?
C20 Si1 1.879(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.435(6) . ?
C17 C19 1.533(4) . ?
C17 Si1 1.890(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.451(6) . ?
C14 C16 1.511(5) . ?
C14 Si1 1.873(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C33 S2 C31 89.51(15) . . ?
C35 Si2 C39 107.87(16) . . ?
C35 Si2 C42 105.50(17) . . ?
C35 Si2 C36 107.03(18) . . ?
C42 Si2 C39 115.9(2) . . ?
C36 Si2 C39 109.9(2) . . ?
C36 Si2 C42 110.3(2) . . ?
C31 N2 C32 110.5(3) . . ?
C29 C30 C31 119.1(3) . . ?
C27 C30 C31 121.8(3) . . ?
C27 C30 C29 119.0(3) . . ?
N2 C31 S2 114.1(2) . . ?
N2 C31 C30 123.8(3) . . ?
C30 C31 S2 122.1(2) . . ?
C34 C35 Si2 176.4(4) . . ?
C32 C33 S2 109.3(2) . . ?
C32 C33 C34 127.6(3) . . ?
C34 C33 S2 123.0(3) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.8(3) . . ?
C28 C29 H29 120.6 . . ?
N2 C32 H32 121.7 . . ?
C33 C32 N2 116.6(3) . . ?
C33 C32 H32 121.7 . . ?
C29 C28 H28 119.0 . . ?
C25 C28 C29 122.0(3) . . ?
C25 C28 H28 119.0 . . ?
C28 C25 C24 121.7(4) . . ?
C26 C25 C28 118.5(3) . . ?
C26 C25 C24 119.9(4) . . ?
C30 C27 H27 119.4 . . ?
C26 C27 C30 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C35 C34 C33 176.9(4) . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O1 C24 C25 119.3(4) . . ?
O1 C24 C23 121.8(4) . . ?
C23 C24 C25 118.9(4) . . ?
Si2 C39 H39 104.8 . . ?
C40 C39 Si2 115.5(3) . . ?
C40 C39 H39 104.8 . . ?
C40 C39 C41 112.1(4) . . ?
C41 C39 Si2 113.4(3) . . ?
C41 C39 H39 104.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C42 H42 103.6 . . ?
C43 C42 Si2 115.0(3) . . ?
C43 C42 H42 103.6 . . ?
C43 C42 C44 113.0(4) . . ?
C44 C42 Si2 115.9(3) . . ?
C44 C42 H42 103.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C36 H36 107.0 . . ?
C37 C36 Si2 111.2(4) . . ?
C37 C36 H36 107.0 . . ?
C37 C36 C38 113.0(5) . . ?
C38 C36 Si2 111.3(4) . . ?
C38 C36 H36 107.0 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C11 S1 C9 89.20(15) . . ?
C9 N1 C10 110.1(3) . . ?
C5 C6 C9 120.0(3) . . ?
C5 C6 C7 118.7(3) . . ?
C7 C6 C9 121.3(3) . . ?
N1 C9 S1 114.4(2) . . ?
N1 C9 C6 123.1(3) . . ?
C6 C9 S1 122.5(2) . . ?
C12 C13 Si1 172.2(4) . . ?
C12 C11 S1 122.3(3) . . ?
C10 C11 S1 109.5(2) . . ?
C10 C11 C12 128.2(3) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.3 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C13 C12 C11 176.5(4) . . ?
N1 C10 H10 121.6 . . ?
C11 C10 N1 116.8(3) . . ?
C11 C10 H10 121.6 . . ?
C4 C3 C2 121.0(4) . . ?
C8 C3 C4 118.6(3) . . ?
C8 C3 C2 120.4(4) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 C7 120.7(4) . . ?
C3 C8 H8 119.6 . . ?
O2 C2 C3 119.0(4) . . ?
O2 C2 C1 122.2(4) . . ?
C1 C2 C3 118.8(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C20 H20 107.0 . . ?
C22 C20 Si1 110.8(4) . . ?
C21 C20 H20 107.0 . . ?
C21 C20 C22 112.5(5) . . ?
C21 C20 Si1 112.1(4) . . ?
Si1 C20 H20 107.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 H17 104.4 . . ?
C18 C17 C19 111.9(4) . . ?
C18 C17 Si1 117.1(4) . . ?
C19 C17 H17 104.4 . . ?
C19 C17 Si1 113.0(3) . . ?
Si1 C17 H17 104.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 H14 100.5 . . ?
C15 C14 C16 116.6(5) . . ?
C15 C14 Si1 118.1(4) . . ?
C16 C14 H14 100.5 . . ?
C16 C14 Si1 115.5(4) . . ?
Si1 C14 H14 100.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 Si1 C20 106.43(18) . . ?
C13 Si1 C17 107.71(18) . . ?
C13 Si1 C14 105.51(19) . . ?
C20 Si1 C17 109.4(2) . . ?
C14 Si1 C20 111.5(3) . . ?
C14 Si1 C17 115.8(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
S2 C33 C32 N2 -0.7(4) . . . . ?
C30 C29 C28 C25 0.9(5) . . . . ?
C30 C27 C26 C25 0.1(5) . . . . ?
C31 S2 C33 C32 0.5(3) . . . . ?
C31 S2 C33 C34 178.9(3) . . . . ?
C31 N2 C32 C33 0.4(4) . . . . ?
C31 C30 C29 C28 179.2(3) . . . . ?
C31 C30 C27 C26 -179.7(3) . . . . ?
C35 Si2 C39 C40 55.1(4) . . . . ?
C35 Si2 C39 C41 -173.5(4) . . . . ?
C35 Si2 C42 C43 -55.5(4) . . . . ?
C35 Si2 C42 C44 169.5(4) . . . . ?
C35 Si2 C36 C37 65.7(4) . . . . ?
C35 Si2 C36 C38 -61.3(5) . . . . ?
C33 S2 C31 N2 -0.3(2) . . . . ?
C33 S2 C31 C30 179.1(2) . . . . ?
C29 C30 C31 S2 169.8(2) . . . . ?
C29 C30 C31 N2 -10.8(4) . . . . ?
C29 C30 C27 C26 0.0(5) . . . . ?
C29 C28 C25 C26 -0.7(5) . . . . ?
C29 C28 C25 C24 178.8(3) . . . . ?
C32 N2 C31 S2 0.0(4) . . . . ?
C32 N2 C31 C30 -179.4(3) . . . . ?
C28 C25 C26 C27 0.2(5) . . . . ?
C28 C25 C24 O1 -175.6(4) . . . . ?
C28 C25 C24 C23 5.7(5) . . . . ?
C27 C30 C31 S2 -10.4(4) . . . . ?
C27 C30 C31 N2 168.9(3) . . . . ?
C27 C30 C29 C28 -0.5(4) . . . . ?
C34 C33 C32 N2 -179.0(3) . . . . ?
C26 C25 C24 O1 3.9(5) . . . . ?
C26 C25 C24 C23 -174.8(3) . . . . ?
C24 C25 C26 C27 -179.3(3) . . . . ?
C39 Si2 C42 C43 63.7(4) . . . . ?
C39 Si2 C42 C44 -71.2(4) . . . . ?
C39 Si2 C36 C37 -51.2(4) . . . . ?
C39 Si2 C36 C38 -178.2(4) . . . . ?
C42 Si2 C39 C40 -62.8(4) . . . . ?
C42 Si2 C39 C41 68.6(4) . . . . ?
C42 Si2 C36 C37 180.0(4) . . . . ?
C42 Si2 C36 C38 52.9(5) . . . . ?
C36 Si2 C39 C40 171.4(4) . . . . ?
C36 Si2 C39 C41 -57.1(4) . . . . ?
C36 Si2 C42 C43 -170.8(3) . . . . ?
C36 Si2 C42 C44 54.3(4) . . . . ?
S1 C11 C10 N1 0.9(4) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C6 C7 C8 C3 -0.6(5) . . . . ?
C9 S1 C11 C12 -178.2(3) . . . . ?
C9 S1 C11 C10 -0.7(3) . . . . ?
C9 N1 C10 C11 -0.7(4) . . . . ?
C9 C6 C5 C4 -179.3(3) . . . . ?
C9 C6 C7 C8 179.8(3) . . . . ?
C11 S1 C9 N1 0.4(3) . . . . ?
C11 S1 C9 C6 -178.9(2) . . . . ?
C5 C6 C9 S1 -171.5(2) . . . . ?
C5 C6 C9 N1 9.3(4) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C5 C4 C3 C8 0.4(5) . . . . ?
C5 C4 C3 C2 -179.6(3) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
C4 C3 C2 O2 174.2(4) . . . . ?
C4 C3 C2 C1 -5.9(5) . . . . ?
C7 C6 C9 S1 9.0(4) . . . . ?
C7 C6 C9 N1 -170.2(3) . . . . ?
C7 C6 C5 C4 0.2(4) . . . . ?
C12 C11 C10 N1 178.2(3) . . . . ?
C10 N1 C9 S1 0.1(4) . . . . ?
C10 N1 C9 C6 179.4(3) . . . . ?
C8 C3 C2 O2 -5.8(5) . . . . ?
C8 C3 C2 C1 174.0(3) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
C22 C20 Si1 C13 69.0(4) . . . . ?
C22 C20 Si1 C17 -47.1(4) . . . . ?
C22 C20 Si1 C14 -176.4(3) . . . . ?
C21 C20 Si1 C13 -57.6(5) . . . . ?
C21 C20 Si1 C17 -173.7(4) . . . . ?
C21 C20 Si1 C14 57.0(5) . . . . ?
C18 C17 Si1 C13 54.2(5) . . . . ?
C18 C17 Si1 C20 169.5(4) . . . . ?
C18 C17 Si1 C14 -63.5(5) . . . . ?
C19 C17 Si1 C13 -173.5(3) . . . . ?
C19 C17 Si1 C20 -58.2(4) . . . . ?
C19 C17 Si1 C14 68.8(4) . . . . ?
C15 C14 Si1 C13 -46.2(5) . . . . ?
C15 C14 Si1 C20 -161.3(5) . . . . ?
C15 C14 Si1 C17 72.8(5) . . . . ?
C16 C14 Si1 C13 168.9(4) . . . . ?
C16 C14 Si1 C20 53.8(5) . . . . ?
C16 C14 Si1 C17 -72.1(5) . . . . ?

_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.791
