# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_guox_0106
_database_code_depnum_ccdc_archive 'CCDC 2043936'
loop_
_audit_author_name
_audit_author_address
'xiang guo'
;lanzhou university
China
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_audit_creation_date             2020-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H38 N2 O5 S Si'
_chemical_formula_sum            'C28 H38 N2 O5 S Si'
_chemical_formula_weight         542.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0653(3)
_cell_length_b                   14.8904(2)
_cell_length_c                   14.5281(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.494(3)
_cell_angle_gamma                90
_cell_volume                     2864.30(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    293.23(10)
_cell_measurement_theta_max      69.9750
_cell_measurement_theta_min      9.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11338
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.469
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.23(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_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     30.00  56.00   1.00    1.00    --    0.00  57.00 -60.00   26
  2  ω     29.00 110.00   1.00    1.00    --   54.00  77.00   0.00   81
  3  ω     62.00 111.00   1.00    1.00    --   54.00  57.00  90.00   49
  4  ω    107.00 146.00   1.00    3.00    --  108.00 111.00 120.00   39
  5  ω    101.00 156.00   1.00    3.00    --  108.00 111.00 150.00   55
  6  ω     52.00  83.00   1.00    1.00    --   54.00 -77.00-120.00   31
  7  ω     40.00 108.00   1.00    3.00    --  108.00-111.00 -30.00   68
  8  ω     78.00 174.00   1.00    3.00    --  108.00  25.00-120.00   96
  9  ω    101.00 143.00   1.00    3.00    --  108.00 111.00-120.00   42
 10  ω    -16.00  16.00   1.00    1.00    --   54.00 -77.00-120.00   32
 11  ω    -21.00  43.00   1.00    1.00    --    0.00  57.00 -90.00   64
 12  ω      4.00  31.00   1.00    1.00    --    0.00  57.00 150.00   27
 13  ω     32.00  58.00   1.00    1.00    --    0.00  57.00 150.00   26
 14  ω    -13.00  12.00   1.00    1.00    --   54.00 -38.00  60.00   25
 15  ω    -15.00  19.00   1.00    1.00    --   54.00 -57.00-180.00   34
 16  ω     48.00  74.00   1.00    1.00    --   54.00 -57.00-180.00   26
 17  ω     27.00  79.00   1.00    1.00    --   54.00 -38.00  60.00   52
 18  ω     94.00 120.00   1.00    3.00    --  108.00 -63.00  30.00   26
 19  ω    125.00 151.00   1.00    3.00    --  108.00 111.00-180.00   26
 20  ω    102.00 128.00   1.00    3.00    --  108.00 -63.00-150.00   26
 21  ω    146.00 177.00   1.00    3.00    --  108.00 111.00 120.00   31
 22  ω     42.00  89.00   1.00    3.00    --  108.00 -63.00-150.00   47
 23  ω     58.00 142.00   1.00    3.00    --  108.00 -25.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0482953000
_diffrn_orient_matrix_UB_12      0.0371224000
_diffrn_orient_matrix_UB_13      0.0647630000
_diffrn_orient_matrix_UB_21      0.1055265000
_diffrn_orient_matrix_UB_22      0.0097896000
_diffrn_orient_matrix_UB_23      0.0956829000
_diffrn_orient_matrix_UB_31      0.0078975000
_diffrn_orient_matrix_UB_32      0.0960922000
_diffrn_orient_matrix_UB_33      -0.0347799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4528
_reflns_number_total             5041
_reflns_odcompleteness_completeness 99.68
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.7623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8(0.042) H10(0.04) H11(0.048) H12(0.043) H13(0.05) H14(0.048)
 H18A(0.044) H18B(0.044) H19A(0.053) H19B(0.053) H20(0.057) H22A(0.056)
 H22B(0.056) H23(0.059) H24(0.067) H26A(0.065) H26B(0.065) H27A(0.062)
 H27B(0.062) H29(0.077) H30A(0.124) H30B(0.124) H30C(0.124) H31A(0.144)
 H31B(0.144) H31C(0.144) H32A(0.105) H32B(0.105) H32C(0.105) H33A(0.112)
 H33B(0.112) H33C(0.112) H34A(0.126) H34B(0.126) H34C(0.126) H35A(0.117)
 H35B(0.117) H35C(0.117)
 Fixed X: H8(0.207487) H10(0.357315) H11(0.033183) H12(0.381126) H13(0.312585)
 H14(0.234839) H18A(0.211339) H18B(0.114824) H19A(0.150689) H19B(0.222913)
 H20(0.435747) H22A(0.065313) H22B(0.082103) H23(0.491852) H24(0.119689)
 H26A(0.009879) H26B(0.071014) H27A(0.023045) H27B(0.140711) H29(0.244402)
 H30A(0.112459) H30B(0.138476) H30C(0.070843) H31A(0.405664) H31B(0.368529)
 H31C(0.330711) H32A(0.125818) H32B(0.208034) H32C(0.188742) H33A(0.37307)
 H33B(0.385699) H33C(0.424358) H34A(0.322638) H34B(0.285262) H34C(0.206659)
 H35A(0.455591) H35B(0.413633) H35C(0.494706)
 Fixed Y: H8(0.898968) H10(0.964823) H11(0.892624) H12(0.779055) H13(0.649823)
 H14(1.066275) H18A(0.750022) H18B(0.805657) H19A(0.788033) H19B(0.865354)
 H20(0.560334) H22A(1.045314) H22B(0.966172) H23(0.825779) H24(0.574287)
 H26A(0.867286) H26B(0.929282) H27A(1.007689) H27B(1.008175) H29(0.485424)
 H30A(1.225486) H30B(1.303107) H30C(1.222545) H31A(1.170248) H31B(1.270211)
 H31C(1.202903) H32A(1.178878) H32B(1.162282) H32C(1.089697) H33A(1.094962)
 H33B(1.167087) H33C(1.187372) H34A(1.326941) H34B(1.309137) H34C(1.324031)
 H35A(0.411391) H35B(0.434364) H35C(0.496688)
 Fixed Z: H8(1.134371) H10(1.113279) H11(0.85046) H12(1.03793) H13(0.869607)
 H14(0.984254) H18A(1.022615) H18B(1.002836) H19A(0.683151) H19B(0.751359)
 H20(0.995415) H22A(0.920682) H22B(0.99835) H23(0.971884) H24(0.972402)
 H26A(0.665451) H26B(0.628364) H27A(0.740625) H27B(0.785356) H29(1.097858)
 H30A(0.968971) H30B(1.050778) H30C(1.049359) H31A(1.153102) H31B(1.133674)
 H31C(1.039489) H32A(1.249545) H32B(1.365981) H32C(1.280279) H33A(1.334)
 H33B(1.418008) H33C(1.337282) H34A(1.280257) H34B(1.362517) H34C(1.244391)
 H35A(1.113592) H35B(1.190953) H35C(1.185192)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.11209(3) 0.69326(3) 0.81575(3) 0.04138(13) Uani 1 1 d . . . . .
Si2 Si 0.24119(4) 1.17800(3) 1.13293(4) 0.03686(13) Uani 1 1 d . . . . .
O1 O 0.30868(9) 0.96212(8) 0.90618(9) 0.0392(3) Uani 1 1 d . . . . .
O2 O 0.22225(11) 1.06910(8) 1.11385(10) 0.0472(3) Uani 1 1 d . . . . .
N3 N 0.16998(11) 0.79031(9) 0.83100(10) 0.0356(3) Uani 1 1 d . . . . .
O4 O 0.03183(10) 0.69963(10) 0.84185(13) 0.0582(4) Uani 1 1 d . . . . .
O5 O 0.09002(11) 0.66073(10) 0.71389(11) 0.0576(4) Uani 1 1 d . . . . .
C6 C 0.20457(14) 0.62221(11) 0.90985(14) 0.0394(4) Uani 1 1 d . . . . .
C7 C 0.28925(11) 0.89775(10) 0.96838(12) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.24957(12) 0.87172(11) 1.10724(12) 0.0351(3) Uani 1 1 d . . . . .
H8 H 0.207487 0.898968 1.134371 0.042 Uiso 1 1 calc R . . . .
C9 C 0.18152(11) 0.85438(10) 0.91475(12) 0.0308(3) Uani 1 1 d . . . . .
C10 C 0.28922(12) 0.94546(10) 1.06212(12) 0.0331(3) Uani 1 1 d . . . . .
H10 H 0.357315 0.964823 1.113279 0.040 Uiso 1 1 calc R . . . .
C11 C 0.09606(13) 0.92537(12) 0.86974(13) 0.0404(4) Uani 1 1 d . . . . .
H11 H 0.033183 0.892624 0.850460 0.048 Uiso 1 1 calc R . . . .
C12 C 0.37331(12) 0.83083(11) 0.99898(13) 0.0359(3) Uani 1 1 d . . . . .
H12 H 0.381126 0.779055 1.037930 0.043 Uiso 1 1 calc R . . . .
C13 C 0.29875(14) 0.61728(12) 0.91592(14) 0.0416(4) Uani 1 1 d . . . . .
H13 H 0.312585 0.649823 0.869607 0.050 Uiso 1 1 calc R . . . .
C14 C 0.21536(14) 1.02460(11) 1.02372(13) 0.0398(4) Uani 1 1 d . . . . .
H14 H 0.234839 1.066275 0.984254 0.048 Uiso 1 1 calc R . . . .
C15 C 0.33078(14) 0.81985(12) 1.19036(14) 0.0419(4) Uani 1 1 d . . . . .
C16 C 0.27024(14) 1.19751(12) 1.27195(14) 0.0432(4) Uani 1 1 d . . . . .
C17 C 0.39692(15) 0.94031(14) 0.90495(15) 0.0486(4) Uani 1 1 d . . . . .
C18 C 0.18279(13) 0.80992(11) 1.01192(13) 0.0364(4) Uani 1 1 d . . . . .
H18A H 0.211339 0.750022 1.022615 0.044 Uiso 1 1 calc R . . . .
H18B H 0.114824 0.805657 1.002836 0.044 Uiso 1 1 calc R . . . .
C19 C 0.16073(15) 0.83379(12) 0.73475(13) 0.0439(4) Uani 1 1 d . . . . .
H19A H 0.150689 0.788033 0.683151 0.053 Uiso 1 1 calc R . . . .
H19B H 0.222913 0.865354 0.751359 0.053 Uiso 1 1 calc R . . . .
C20 C 0.37239(15) 0.56349(12) 0.99151(15) 0.0473(4) Uani 1 1 d . . . . .
H20 H 0.435747 0.560334 0.995415 0.057 Uiso 1 1 calc R . . . .
O21 O 0.43003(14) 0.98748(13) 0.86211(15) 0.0758(5) Uani 1 1 d . . . . .
C22 C 0.10711(14) 0.99337(13) 0.95450(15) 0.0470(4) Uani 1 1 d . . . . .
H22A H 0.065313 1.045314 0.920682 0.056 Uiso 1 1 calc R . . . .
H22B H 0.082103 0.966172 0.998350 0.056 Uiso 1 1 calc R . . . .
C23 C 0.43428(14) 0.85633(14) 0.96250(16) 0.0490(4) Uani 1 1 d . . . . .
H23 H 0.491852 0.825779 0.971884 0.059 Uiso 1 1 calc R . . . .
C24 C 0.18352(18) 0.57218(13) 0.97735(18) 0.0561(5) Uani 1 1 d . . . . .
H24 H 0.119689 0.574287 0.972402 0.067 Uiso 1 1 calc R . . . .
C25 C 0.35397(18) 0.51444(13) 1.06121(16) 0.0528(5) Uani 1 1 d . . . . .
C26 C 0.07282(17) 0.89973(15) 0.68874(14) 0.0546(5) Uani 1 1 d . . . . .
H26A H 0.009879 0.867286 0.665451 0.065 Uiso 1 1 calc R . . . .
H26B H 0.071014 0.929282 0.628364 0.065 Uiso 1 1 calc R . . . .
C27 C 0.08289(16) 0.97012(13) 0.76940(15) 0.0516(5) Uani 1 1 d . . . . .
H27A H 0.023045 1.007689 0.740625 0.062 Uiso 1 1 calc R . . . .
H27B H 0.140711 1.008175 0.785356 0.062 Uiso 1 1 calc R . . . .
N28 N 0.39301(16) 0.77826(14) 1.25448(15) 0.0649(5) Uani 1 1 d . . . . .
C29 C 0.2585(2) 0.51892(14) 1.05239(19) 0.0641(6) Uani 1 1 d . . . . .
H29 H 0.244402 0.485424 1.097858 0.077 Uiso 1 1 calc R . . . .
C30 C 0.1270(2) 1.23970(19) 1.03924(19) 0.0829(9) Uani 1 1 d . . . . .
H30A H 0.112459 1.225486 0.968971 0.124 Uiso 1 1 calc GR . . . .
H30B H 0.138476 1.303107 1.050778 0.124 Uiso 1 1 calc GR . . . .
H30C H 0.070843 1.222545 1.049359 0.124 Uiso 1 1 calc GR . . . .
C31 C 0.3496(3) 1.2091(2) 1.1123(3) 0.0960(11) Uani 1 1 d . . . . .
H31A H 0.405664 1.170248 1.153102 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.368529 1.270211 1.133674 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.330711 1.202903 1.039489 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.1908(2) 1.1529(2) 1.29399(19) 0.0702(7) Uani 1 1 d . . . . .
H32A H 0.125818 1.178878 1.249545 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.208034 1.162282 1.365981 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.188742 1.089697 1.280279 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.37281(19) 1.1581(2) 1.34726(19) 0.0746(7) Uani 1 1 d . . . . .
H33A H 0.373070 1.094962 1.334000 0.112 Uiso 1 1 calc GR . . . .
H33B H 0.385699 1.167087 1.418008 0.112 Uiso 1 1 calc GR . . . .
H33C H 0.424358 1.187372 1.337282 0.112 Uiso 1 1 calc GR . . . .
C34 C 0.2713(3) 1.29890(16) 1.2916(2) 0.0841(9) Uani 1 1 d . . . . .
H34A H 0.322638 1.326941 1.280257 0.126 Uiso 1 1 calc GR . . . .
H34B H 0.285262 1.309137 1.362517 0.126 Uiso 1 1 calc GR . . . .
H34C H 0.206659 1.324031 1.244391 0.126 Uiso 1 1 calc GR . . . .
C35 C 0.4370(2) 0.45919(18) 1.1454(2) 0.0781(8) Uani 1 1 d . . . . .
H35A H 0.455591 0.411391 1.113592 0.117 Uiso 1 1 calc GR . . . .
H35B H 0.413633 0.434364 1.190953 0.117 Uiso 1 1 calc GR . . . .
H35C H 0.494706 0.496688 1.185192 0.117 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 N3 1.6472(14) . ?
S1 O4 1.4326(15) . ?
S1 O5 1.4372(14) . ?
S1 C6 1.7641(18) . ?
Si2 O2 1.6469(13) . ?
Si2 C16 1.8740(19) . ?
Si2 C30 1.850(2) . ?
Si2 C31 1.854(3) . ?
O1 C7 1.4400(19) . ?
O1 C17 1.377(2) . ?
O2 C14 1.4265(19) . ?
N3 C9 1.4896(19) . ?
N3 C19 1.486(2) . ?
C6 C13 1.381(3) . ?
C6 C24 1.383(3) . ?
C7 C9 1.566(2) . ?
C7 C10 1.536(2) . ?
C7 C12 1.502(2) . ?
C8 H8 0.9800 . ?
C8 C10 1.538(2) . ?
C8 C15 1.463(2) . ?
C8 C18 1.565(2) . ?
C9 C11 1.549(2) . ?
C9 C18 1.551(2) . ?
C10 H10 0.9800 . ?
C10 C14 1.532(2) . ?
C11 H11 0.9800 . ?
C11 C22 1.541(2) . ?
C11 C27 1.527(3) . ?
C12 H12 0.9300 . ?
C12 C23 1.317(3) . ?
C13 H13 0.9300 . ?
C13 C20 1.384(3) . ?
C14 H14 0.9800 . ?
C14 C22 1.524(3) . ?
C15 N28 1.139(3) . ?
C16 C32 1.530(3) . ?
C16 C33 1.522(3) . ?
C16 C34 1.535(3) . ?
C17 O21 1.194(2) . ?
C17 C23 1.460(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C26 1.523(3) . ?
C20 H20 0.9300 . ?
C20 C25 1.380(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C29 1.385(3) . ?
C25 C29 1.383(3) . ?
C25 C35 1.509(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.525(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
N3 S1 C6 104.49(8) . . ?
O4 S1 N3 111.46(8) . . ?
O4 S1 O5 119.01(9) . . ?
O4 S1 C6 106.80(9) . . ?
O5 S1 N3 106.36(8) . . ?
O5 S1 C6 107.76(9) . . ?
O2 Si2 C16 105.46(8) . . ?
O2 Si2 C30 109.85(11) . . ?
O2 Si2 C31 108.30(13) . . ?
C30 Si2 C16 111.90(11) . . ?
C30 Si2 C31 109.80(17) . . ?
C31 Si2 C16 111.38(11) . . ?
C17 O1 C7 109.74(14) . . ?
C14 O2 Si2 122.86(11) . . ?
C9 N3 S1 121.31(11) . . ?
C19 N3 S1 116.73(11) . . ?
C19 N3 C9 114.30(13) . . ?
C13 C6 S1 119.28(14) . . ?
C13 C6 C24 120.14(18) . . ?
C24 C6 S1 120.58(16) . . ?
O1 C7 C9 115.79(12) . . ?
O1 C7 C10 109.55(12) . . ?
O1 C7 C12 103.42(13) . . ?
C10 C7 C9 101.15(12) . . ?
C12 C7 C9 113.64(13) . . ?
C12 C7 C10 113.65(13) . . ?
C10 C8 H8 109.5 . . ?
C10 C8 C18 105.02(12) . . ?
C15 C8 H8 109.5 . . ?
C15 C8 C10 112.75(14) . . ?
C15 C8 C18 110.57(14) . . ?
C18 C8 H8 109.5 . . ?
N3 C9 C7 111.10(13) . . ?
N3 C9 C11 110.04(12) . . ?
N3 C9 C18 114.58(13) . . ?
C11 C9 C7 112.58(13) . . ?
C11 C9 C18 108.81(13) . . ?
C18 C9 C7 99.40(12) . . ?
C7 C10 C8 102.25(12) . . ?
C7 C10 H10 111.4 . . ?
C8 C10 H10 111.4 . . ?
C14 C10 C7 109.90(13) . . ?
C14 C10 C8 110.00(14) . . ?
C14 C10 H10 111.4 . . ?
C9 C11 H11 106.1 . . ?
C22 C11 C9 111.10(13) . . ?
C22 C11 H11 106.1 . . ?
C27 C11 C9 113.84(15) . . ?
C27 C11 H11 106.1 . . ?
C27 C11 C22 113.04(16) . . ?
C7 C12 H12 125.0 . . ?
C23 C12 C7 109.95(16) . . ?
C23 C12 H12 125.0 . . ?
C6 C13 H13 120.3 . . ?
C6 C13 C20 119.45(17) . . ?
C20 C13 H13 120.3 . . ?
O2 C14 C10 107.52(14) . . ?
O2 C14 H14 109.4 . . ?
O2 C14 C22 109.50(15) . . ?
C10 C14 H14 109.4 . . ?
C22 C14 C10 111.62(14) . . ?
C22 C14 H14 109.4 . . ?
N28 C15 C8 178.9(2) . . ?
C32 C16 Si2 110.76(14) . . ?
C32 C16 C34 109.1(2) . . ?
C33 C16 Si2 110.49(15) . . ?
C33 C16 C32 108.0(2) . . ?
C33 C16 C34 109.2(2) . . ?
C34 C16 Si2 109.24(15) . . ?
O1 C17 C23 107.79(15) . . ?
O21 C17 O1 120.9(2) . . ?
O21 C17 C23 131.3(2) . . ?
C8 C18 H18A 110.5 . . ?
C8 C18 H18B 110.5 . . ?
C9 C18 C8 106.15(12) . . ?
C9 C18 H18A 110.5 . . ?
C9 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
N3 C19 C26 111.43(16) . . ?
H19A C19 H19B 108.0 . . ?
C26 C19 H19A 109.3 . . ?
C26 C19 H19B 109.3 . . ?
C13 C20 H20 119.2 . . ?
C25 C20 C13 121.52(19) . . ?
C25 C20 H20 119.2 . . ?
C11 C22 H22A 108.8 . . ?
C11 C22 H22B 108.8 . . ?
C14 C22 C11 113.67(15) . . ?
C14 C22 H22A 108.8 . . ?
C14 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C12 C23 C17 108.98(17) . . ?
C12 C23 H23 125.5 . . ?
C17 C23 H23 125.5 . . ?
C6 C24 H24 120.4 . . ?
C6 C24 C29 119.3(2) . . ?
C29 C24 H24 120.4 . . ?
C20 C25 C29 118.08(19) . . ?
C20 C25 C35 120.3(2) . . ?
C29 C25 C35 121.7(2) . . ?
C19 C26 H26A 109.4 . . ?
C19 C26 H26B 109.4 . . ?
C19 C26 C27 111.03(15) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
C26 C27 C11 110.70(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C24 C29 H29 119.3 . . ?
C25 C29 C24 121.5(2) . . ?
C25 C29 H29 119.3 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C16 C33 H33A 109.5 . . ?
C16 C33 H33B 109.5 . . ?
C16 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C34 H34A 109.5 . . ?
C16 C34 H34B 109.5 . . ?
C16 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N3 C9 C7 138.64(12) . . . . ?
S1 N3 C9 C11 -95.99(15) . . . . ?
S1 N3 C9 C18 26.98(18) . . . . ?
S1 N3 C19 C26 93.34(16) . . . . ?
S1 C6 C13 C20 178.25(14) . . . . ?
S1 C6 C24 C29 -178.18(16) . . . . ?
Si2 O2 C14 C10 128.21(13) . . . . ?
Si2 O2 C14 C22 -110.35(16) . . . . ?
O1 C7 C9 N3 71.72(16) . . . . ?
O1 C7 C9 C11 -52.21(18) . . . . ?
O1 C7 C9 C18 -167.22(13) . . . . ?
O1 C7 C10 C8 170.49(12) . . . . ?
O1 C7 C10 C14 53.69(17) . . . . ?
O1 C7 C12 C23 2.36(18) . . . . ?
O1 C17 C23 C12 -1.9(2) . . . . ?
O2 Si2 C16 C32 -50.23(17) . . . . ?
O2 Si2 C16 C33 69.44(18) . . . . ?
O2 Si2 C16 C34 -170.43(18) . . . . ?
O2 C14 C22 C11 -166.01(15) . . . . ?
N3 S1 C6 C13 -49.71(15) . . . . ?
N3 S1 C6 C24 129.97(15) . . . . ?
N3 C9 C11 C22 -179.19(15) . . . . ?
N3 C9 C11 C27 -50.21(19) . . . . ?
N3 C9 C18 C8 150.36(13) . . . . ?
N3 C19 C26 C27 56.1(2) . . . . ?
O4 S1 N3 C9 33.33(15) . . . . ?
O4 S1 N3 C19 -114.42(14) . . . . ?
O4 S1 C6 C13 -167.92(14) . . . . ?
O4 S1 C6 C24 11.76(18) . . . . ?
O5 S1 N3 C9 164.51(12) . . . . ?
O5 S1 N3 C19 16.76(15) . . . . ?
O5 S1 C6 C13 63.14(16) . . . . ?
O5 S1 C6 C24 -117.18(16) . . . . ?
C6 S1 N3 C9 -81.65(13) . . . . ?
C6 S1 N3 C19 130.60(13) . . . . ?
C6 C13 C20 C25 0.0(3) . . . . ?
C6 C24 C29 C25 -0.2(3) . . . . ?
C7 O1 C17 O21 -176.23(18) . . . . ?
C7 O1 C17 C23 3.42(19) . . . . ?
C7 C9 C11 C22 -54.67(19) . . . . ?
C7 C9 C11 C27 74.31(18) . . . . ?
C7 C9 C18 C8 31.87(15) . . . . ?
C7 C10 C14 O2 -177.04(13) . . . . ?
C7 C10 C14 C22 62.86(18) . . . . ?
C7 C12 C23 C17 -0.4(2) . . . . ?
C8 C10 C14 O2 71.14(17) . . . . ?
C8 C10 C14 C22 -48.96(18) . . . . ?
C9 N3 C19 C26 -56.64(19) . . . . ?
C9 C7 C10 C8 47.77(14) . . . . ?
C9 C7 C10 C14 -69.03(15) . . . . ?
C9 C7 C12 C23 128.70(16) . . . . ?
C9 C11 C22 C14 42.8(2) . . . . ?
C9 C11 C27 C26 51.8(2) . . . . ?
C10 C7 C9 N3 -169.98(12) . . . . ?
C10 C7 C9 C11 66.08(15) . . . . ?
C10 C7 C9 C18 -48.93(14) . . . . ?
C10 C7 C12 C23 -116.33(16) . . . . ?
C10 C8 C18 C9 -3.51(17) . . . . ?
C10 C14 C22 C11 -47.1(2) . . . . ?
C11 C9 C18 C8 -86.00(15) . . . . ?
C12 C7 C9 N3 -47.81(18) . . . . ?
C12 C7 C9 C11 -171.74(13) . . . . ?
C12 C7 C9 C18 73.25(15) . . . . ?
C12 C7 C10 C8 -74.41(16) . . . . ?
C12 C7 C10 C14 168.80(14) . . . . ?
C13 C6 C24 C29 1.5(3) . . . . ?
C13 C20 C25 C29 1.3(3) . . . . ?
C13 C20 C25 C35 -177.6(2) . . . . ?
C15 C8 C10 C7 93.29(15) . . . . ?
C15 C8 C10 C14 -149.99(14) . . . . ?
C15 C8 C18 C9 -125.40(15) . . . . ?
C16 Si2 O2 C14 -168.76(14) . . . . ?
C17 O1 C7 C9 -128.47(15) . . . . ?
C17 O1 C7 C10 117.98(14) . . . . ?
C17 O1 C7 C12 -3.51(16) . . . . ?
C18 C8 C10 C7 -27.17(16) . . . . ?
C18 C8 C10 C14 89.55(15) . . . . ?
C18 C9 C11 C22 54.51(19) . . . . ?
C18 C9 C11 C27 -176.51(14) . . . . ?
C19 N3 C9 C7 -72.90(17) . . . . ?
C19 N3 C9 C11 52.47(18) . . . . ?
C19 N3 C9 C18 175.45(14) . . . . ?
C19 C26 C27 C11 -53.7(2) . . . . ?
C20 C25 C29 C24 -1.2(3) . . . . ?
O21 C17 C23 C12 177.7(2) . . . . ?
C22 C11 C27 C26 179.75(16) . . . . ?
C24 C6 C13 C20 -1.4(3) . . . . ?
C27 C11 C22 C14 -86.63(19) . . . . ?
C30 Si2 O2 C14 70.49(18) . . . . ?
C30 Si2 C16 C32 69.2(2) . . . . ?
C30 Si2 C16 C33 -171.15(19) . . . . ?
C30 Si2 C16 C34 -51.0(2) . . . . ?
C31 Si2 O2 C14 -49.42(19) . . . . ?
C31 Si2 C16 C32 -167.5(2) . . . . ?
C31 Si2 C16 C33 -47.8(2) . . . . ?
C31 Si2 C16 C34 72.3(2) . . . . ?
C35 C25 C29 C24 177.7(2) . . . . ?

_olex2_date_sample_data_collection 2020-01-06
_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 3.148
_oxdiff_exptl_absorpt_empirical_full_min 0.572
