# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_tsuda1
_database_code_depnum_ccdc_archive 'CCDC 2027303'
loop_
_audit_author_name
_audit_author_address
'Taiki Morita'
;Tokyo Institute of Technology 
Japan
;
_audit_update_record             
;
2020-09-04 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 N2 O3 S Si'
_chemical_formula_sum            'C23 H26 N2 O3 S Si'
_chemical_formula_weight         438.61
_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 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1798(2)
_cell_length_b                   10.3113(2)
_cell_length_c                   12.4879(3)
_cell_angle_alpha                112.371(2)
_cell_angle_beta                 101.901(2)
_cell_angle_gamma                101.004(2)
_cell_volume                     1132.33(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16377
_cell_measurement_temperature    90
_cell_measurement_theta_max      76.4560
_cell_measurement_theta_min      3.9870
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30216
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.528
_diffrn_reflns_theta_min         4.023
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  88.00   0.50    0.09    --   46.45  65.00 -79.00  118
  2  ω     86.00 175.00   0.50    0.34    --  104.75  77.00-150.00  178
  3  ω    138.00 164.00   0.50    0.34    --  104.75  45.00-120.00   52
  4  ω     87.00 168.00   0.50    0.34    --  104.75  65.00 -79.00  162
  5  ω     70.00 103.00   0.50    0.34    --  104.75 -94.00 150.00   66
  6  ω     80.00 111.00   0.50    0.34    --  104.75-125.00  30.00   62
  7  ω     36.00 105.00   0.50    0.34    --  104.75 -94.00   0.00  138
  8  ω     33.00  61.00   0.50    0.34    --  104.75-125.00-180.00   56
  9  ω     64.00 110.00   0.50    0.34    --  104.75-125.00-180.00   92
 10  ω     78.00 106.00   0.50    0.34    --  104.75 -94.00 -90.00   56
 11  ω     47.00  74.00   0.50    0.34    --  104.75 -94.00 -90.00   54
 12  ω     33.00  58.00   0.50    0.34    --  104.75 -77.00  30.00   50
 13  ω     33.00  80.00   0.50    0.34    --  104.75 -65.00 144.00   94
 14  ω    -15.00  62.00   0.50    0.09    --   46.45 -65.00 144.00  154
 15  ω     68.00 106.00   0.50    0.34    --  104.75 -77.00  30.00   76
 16  ω     32.00  64.00   0.50    0.34    --  104.75 -61.00 -60.00   64
 17  ω     38.00 106.00   0.50    0.34    --  104.75 -77.00-150.00  136
 18  ω    -18.00   9.00   0.50    0.09    --   46.45 -19.00-150.00   54
 19  ω    -20.00  21.00   0.50    0.09    --  -46.45  19.00  60.00   82
 20  ω    -19.00  18.00   0.50    0.09    --  -46.45  37.00  30.00   74
 21  ω    -18.00  24.00   0.50    0.09    --  -46.45  65.00 -79.00   84
 22  ω    -47.00 -21.00   0.50    0.09    --  -46.45  65.00 -79.00   52
 23  ω    -21.00  29.00   0.50    0.09    --  -46.45  19.00 -90.00  100
 24  ω    -23.00  10.00   0.50    0.09    --  -46.45  19.00-150.00   66
 25  ω    -76.00 -29.00   0.50    0.34    -- -102.00  65.00 -79.00   94
 26  ω    -66.00 -35.00   0.50    0.34    -- -102.00  61.00   0.00   62
 27  ω    -67.00 -30.00   0.50    0.34    -- -102.00  61.00  90.00   74
 28  ω    -56.00 -31.00   0.50    0.34    -- -102.00  61.00 120.00   50
 29  ω   -112.00 -56.00   0.50    0.34    -- -102.00 125.00  60.00  112
 30  ω   -110.00 -77.00   0.50    0.34    -- -102.00 125.00-150.00   66
 31  ω   -174.00 -85.00   0.50    0.34    -- -102.00 -61.00-150.00  178
 32  ω   -173.00-115.00   0.50    0.34    -- -102.00 -30.00-180.00  116
 33  ω   -154.00 -92.00   0.50    0.34    -- -102.00 -45.00  30.00  124
 34  ω   -111.00 -40.00   0.50    0.09    --  -46.45 -65.00 144.00  142
 35  ω   -173.00 -90.00   0.50    0.34    -- -102.00 -65.00 144.00  166
 36  ω   -114.00 -87.00   0.50    0.34    -- -102.00-125.00 -90.00   54
 37  ω   -160.00-134.00   0.50    0.34    -- -102.00-125.00 -90.00   52
 38  ω     32.00  57.00   0.50    0.34    --  104.75 -65.00 144.00   50
 39  ω   -116.00 -89.00   0.50    0.09    --  -46.45 -42.00 -25.77   54
 40  ω    -55.00 -28.00   0.50    0.09    --  -46.45 -65.00 144.00   54
 41  ω    -94.00 -18.00   0.50    0.09    --  -46.45 125.00  60.00  152
 42  ω    -77.00 -35.00   0.50    0.09    --  -46.45 -19.00   0.00   84
 43  ω    -66.00 -34.00   0.50    0.09    --  -46.45 -42.00 -25.77   64
 44  ω     32.00  62.00   0.50    0.09    --   46.45  57.00-120.00   60
 45  ω     88.00 118.00   0.50    0.09    --   46.45  77.00 -30.00   60
 46  ω     24.00  53.00   0.50    0.09    --   46.45  77.00  90.00   58
 47  ω     30.00  56.00   0.50    0.09    --   46.45  77.00 120.00   52
 48  ω     35.00  62.00   0.50    0.09    --   46.45  37.00-180.00   54
 49  ω     24.00  79.00   0.50    0.09    --   46.45  77.00 -30.00  110
 50  ω     30.00  65.00   0.50    0.09    --   46.45  77.00-150.00   70
 51  ω     25.00  58.00   0.50    0.09    --   46.45  77.00 150.00   66
 52  ω     37.00  64.00   0.50    0.09    --   46.45  37.00 120.00   54
 53  ω     66.00 100.00   0.50    0.09    --   46.45  57.00-120.00   68
 54  ω     24.00  61.00   0.50    0.09    --   46.45  77.00  30.00   74
 55  ω     45.00  93.00   0.50    0.09    --   46.45  37.00-150.00   96
 56  ω     88.00 118.00   0.50    0.09    --   46.45  37.00 120.00   60
 57  ω     34.00  59.00   0.50    0.09    --   46.45  57.00   0.00   50
 58  ω     64.00 114.00   0.50    0.09    --   46.45  77.00 -90.00  100
 59  ω     24.00  50.00   0.50    0.09    --   46.45  77.00 -90.00   52
 60  ω   -173.00-118.00   0.50    0.34    -- -102.00 -80.00  79.18  110
 61  ω   -112.00 -80.00   0.50    0.34    -- -102.00 -74.00 -30.10   64
 62  ω   -107.00 -80.00   0.50    0.34    -- -102.00 -75.00 170.27   54
 63  ω   -173.00-147.00   0.50    0.34    -- -102.00 -75.00  50.02   52
 64  ω   -172.00-146.00   0.50    0.34    -- -102.00 -74.00 -30.10   52
 65  ω   -110.00 -80.00   0.50    0.34    -- -102.00 -75.00  50.02   60
 66  ω   -126.00 -85.00   0.50    0.34    -- -102.00 -61.00 -60.00   82
 67  ω   -114.00 -87.00   0.50    0.34    -- -102.00 -55.00-170.36   54
 68  ω   -157.00-130.00   0.50    0.34    -- -102.00 -77.00-120.00   54
 69  ω   -169.00-132.00   0.50    0.34    -- -102.00 -75.00 170.27   74
 70  ω   -166.00-118.00   0.50    0.34    -- -102.00 -51.00  85.01   96
 71  ω   -114.00 -84.00   0.50    0.34    -- -102.00 -65.00  24.99   60
 72  ω   -160.00-117.00   0.50    0.34    -- -102.00 -65.00  24.99   86
 73  ω   -113.00 -86.00   0.50    0.34    -- -102.00 -59.00 170.90   54
 74  ω   -105.00 -79.00   0.50    0.34    -- -102.00 -77.00 -60.00   52
 75  ω   -107.00 -80.00   0.50    0.34    -- -102.00 -75.00 141.56   54
 76  ω   -105.00 -78.00   0.50    0.34    -- -102.00 -80.00  13.80   54
 77  ω   -141.00-115.00   0.50    0.34    -- -102.00 -80.00  13.80   52
 78  ω   -111.00 -83.00   0.50    0.34    -- -102.00 -72.00 128.45   56
 79  ω   -108.00 -82.00   0.50    0.34    -- -102.00 -71.00 -90.49   52
 80  ω   -161.00-117.00   0.50    0.34    -- -102.00 -72.00 128.45   88
 81  ω   -141.00 -85.00   0.50    0.34    -- -102.00 -61.00 -30.00  112
 82  ω    -58.00 -31.00   0.50    0.34    -- -102.00  61.00-120.00   54
 83  ω   -107.00 -80.00   0.50    0.34    -- -102.00 -76.00  22.36   54
 84  ω   -111.00 -85.00   0.50    0.34    -- -102.00 -61.00-120.00   52
 85  ω   -112.00 -85.00   0.50    0.34    -- -102.00 -61.00-180.00   54
 86  ω   -110.00 -84.00   0.50    0.34    -- -102.00 -68.00 114.48   52
 87  ω   -109.00 -78.00   0.50    0.34    -- -102.00 -79.00 -70.12   62
 88  ω   -155.00-128.00   0.50    0.34    -- -102.00 -79.00 -70.12   54
 89  ω   -113.00 -88.00   0.50    0.34    -- -102.00 -51.00  85.01   50
 90  ω   -105.00 -79.00   0.50    0.34    -- -102.00 -77.00-180.00   52
 91  ω   -174.00-147.00   0.50    0.34    -- -102.00 -77.00   0.00   54
 92  ω   -122.00 -79.00   0.50    0.34    -- -102.00 -77.00   0.00   86
 93  ω   -106.00 -79.00   0.50    0.34    -- -102.00 -77.00  60.00   54
 94  ω   -104.00 -78.00   0.50    0.34    -- -102.00 -79.00  35.99   52
 95  ω   -175.00-149.00   0.50    0.34    -- -102.00 -61.00-180.00   52
 96  ω   -140.00 -90.00   0.50    0.34    -- -102.00 -51.00  54.62  100
 97  ω   -104.00 -78.00   0.50    0.34    -- -102.00 -79.00-129.09   52
 98  ω   -113.00 -87.00   0.50    0.34    -- -102.00 -57.00-177.77   52
 99  ω   -113.00 -86.00   0.50    0.34    -- -102.00 -61.00  90.00   54
100  ω   -106.00 -79.00   0.50    0.34    -- -102.00 -76.00 155.84   54
101  ω   -156.00-131.00   0.50    0.34    -- -102.00 -79.00-129.09   50
102  ω   -105.00 -79.00   0.50    0.34    -- -102.00 -77.00-120.00   52
103  ω   -103.00 -78.00   0.50    0.34    -- -102.00 -80.00  79.18   50
104  ω   -143.00-117.00   0.50    0.34    -- -102.00 -68.00 114.48   52
105  ω   -107.00 -81.00   0.50    0.34    -- -102.00 -77.00  90.00   52
106  ω     88.00 113.00   0.50    0.34    --  104.75  65.00  93.29   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0834793000
_diffrn_orient_matrix_UB_12      0.0565613000
_diffrn_orient_matrix_UB_13      0.0886399000
_diffrn_orient_matrix_UB_21      0.0330597000
_diffrn_orient_matrix_UB_22      -0.1039090000
_diffrn_orient_matrix_UB_23      0.0564648000
_diffrn_orient_matrix_UB_31      0.1348471000
_diffrn_orient_matrix_UB_32      0.1210168000
_diffrn_orient_matrix_UB_33      0.0927715000
_diffrn_oxdiff_digest_frames     
;
015bf584c7d866277c684d377a7df9357400075089b
;
_diffrn_oxdiff_digest_hkl        
;
01a1b1b71b2c820cf44551e8db2af199c68921
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4169
_reflns_number_total             4555
_reflns_odcompleteness_completeness 99.88
_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 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.085
_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)+(0.0624P)²+0.7047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C17(H17), C5(H5), C15(H15), C3(H3), C16(H16), C13(H13),
 C25(H25), C14(H14)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C11(H11A,H11B,H11C), C30(H30A,H30B,
 H30C), C26(H26A,H26B,H26C)
;
_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
S1 S 0.94629(4) 0.81115(4) 0.30827(4) 0.02242(13) Uani 1 1 d . . . . .
Si1 Si 0.37634(5) 0.55161(5) 0.23797(4) 0.02390(14) Uani 1 1 d . . . . .
O8 O 1.07711(13) 0.89794(14) 0.40387(11) 0.0276(3) Uani 1 1 d . . . . .
O9 O 0.94046(13) 0.76605(14) 0.18356(11) 0.0274(3) Uani 1 1 d . . . . .
O10 O 0.48352(13) 0.79166(14) 0.14583(11) 0.0270(3) Uani 1 1 d . . . . .
N10 N 0.84088(15) 0.91344(16) 0.33585(13) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.829323 0.929594 0.405598 0.027 Uiso 1 1 d R . . . .
N22 N 0.54903(16) 0.86980(17) 0.08964(14) 0.0269(3) Uani 1 1 d . . . . .
C20 C 0.58181(18) 0.79802(19) 0.24038(15) 0.0238(3) Uani 1 1 d . . . . .
C18 C 0.68387(18) 0.92005(19) 0.15090(15) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.88102(18) 0.65378(19) 0.32843(16) 0.0242(4) Uani 1 1 d . . . . .
C19 C 0.71021(18) 0.87726(18) 0.24785(15) 0.0223(3) Uani 1 1 d . . . . .
C12 C 0.78049(19) 1.00955(19) 0.11394(16) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.53152(18) 0.7247(2) 0.31097(16) 0.0250(4) Uani 1 1 d . . . . .
C6 C 0.8059(2) 0.5213(2) 0.22846(18) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.790974 0.513604 0.148349 0.036 Uiso 1 1 calc R . . . .
C2 C 0.9051(2) 0.6659(2) 0.44646(17) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.957721 0.756903 0.514448 0.035 Uiso 1 1 calc R . . . .
C17 C 0.9197(2) 1.0850(2) 0.18470(18) 0.0322(4) Uani 1 1 d . . . . .
H17 H 0.956016 1.077420 0.257803 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7743(2) 0.4093(2) 0.3643(2) 0.0329(4) Uani 1 1 d . . . . .
C5 C 0.7526(2) 0.3996(2) 0.24707(19) 0.0339(4) Uani 1 1 d . . . . .
H5 H 0.700705 0.308469 0.178923 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5968(2) 0.7826(2) 0.42887(18) 0.0320(4) Uani 1 1 d . . . . .
C15 C 0.9554(2) 1.1846(2) 0.04335(18) 0.0345(4) Uani 1 1 d . . . . .
H15 H 1.015273 1.243276 0.019158 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4034(2) 0.4507(2) 0.33301(19) 0.0338(4) Uani 1 1 d . . . . .
H28A H 0.498007 0.439566 0.344080 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.333431 0.353536 0.292307 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.392824 0.506163 0.412577 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.8513(2) 0.5437(2) 0.46328(19) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.867166 0.551544 0.543484 0.040 Uiso 1 1 calc R . . . .
C16 C 1.0059(2) 1.1715(2) 0.14904(19) 0.0363(4) Uani 1 1 d . . . . .
H16 H 1.100908 1.222250 0.197998 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7297(2) 1.0241(2) 0.00776(18) 0.0345(4) Uani 1 1 d . . . . .
H13 H 0.634746 0.973763 -0.041420 0.041 Uiso 1 1 calc R . . . .
C29 C 0.3756(2) 0.4378(2) 0.08107(18) 0.0350(4) Uani 1 1 d . . . . .
H29A H 0.375368 0.496489 0.035119 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.291345 0.352366 0.040599 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.459634 0.404434 0.084786 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.7153(3) 0.2777(2) 0.3843(2) 0.0436(5) Uani 1 1 d . . . . .
H11A H 0.650068 0.299241 0.431766 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.792282 0.255429 0.428634 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.665224 0.193011 0.305466 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.6561(2) 0.8387(2) 0.54614(18) 0.0349(4) Uani 1 1 d . . . . .
H25 H 0.730559 0.805704 0.575401 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8168(2) 1.1114(2) -0.02675(19) 0.0398(5) Uani 1 1 d . . . . .
H14 H 0.780740 1.120757 -0.099039 0.048 Uiso 1 1 calc R . . . .
C30 C 0.2112(2) 0.6045(2) 0.2363(2) 0.0363(4) Uani 1 1 d . . . . .
H30A H 0.218421 0.673011 0.318817 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.131510 0.516518 0.207378 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.196737 0.651881 0.181924 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.6129(3) 0.9526(3) 0.6374(2) 0.0447(5) Uani 1 1 d . . . . .
H26A H 0.526105 0.964280 0.596267 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.687591 1.046486 0.675790 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.596935 0.921338 0.699810 0.067 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 O8 1.4407(13) . ?
S1 O9 1.4301(12) . ?
S1 N10 1.6403(15) . ?
S1 C1 1.7625(18) . ?
Si1 C23 1.8981(18) . ?
Si1 C28 1.865(2) . ?
Si1 C29 1.859(2) . ?
Si1 C30 1.863(2) . ?
O10 N22 1.4159(19) . ?
O10 C20 1.352(2) . ?
N10 H10 0.8600 . ?
N10 C19 1.418(2) . ?
N22 C18 1.316(2) . ?
C20 C19 1.367(2) . ?
C20 C23 1.469(2) . ?
C18 C19 1.432(2) . ?
C18 C12 1.482(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.395(3) . ?
C12 C17 1.391(3) . ?
C12 C13 1.395(3) . ?
C23 C24 1.320(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(3) . ?
C4 C5 1.396(3) . ?
C4 C3 1.395(3) . ?
C4 C11 1.507(3) . ?
C5 H5 0.9500 . ?
C24 C25 1.304(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C15 C14 1.382(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.502(3) . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O8 S1 N10 104.35(8) . . ?
O8 S1 C1 107.52(8) . . ?
O9 S1 O8 120.38(8) . . ?
O9 S1 N10 107.38(8) . . ?
O9 S1 C1 108.58(8) . . ?
N10 S1 C1 108.05(8) . . ?
C28 Si1 C23 106.46(9) . . ?
C29 Si1 C23 109.17(8) . . ?
C29 Si1 C28 109.87(10) . . ?
C29 Si1 C30 111.07(10) . . ?
C30 Si1 C23 108.90(9) . . ?
C30 Si1 C28 111.23(10) . . ?
C20 O10 N22 109.30(13) . . ?
S1 N10 H10 110.3 . . ?
C19 N10 S1 120.71(12) . . ?
C19 N10 H10 110.3 . . ?
C18 N22 O10 106.08(13) . . ?
O10 C20 C19 108.69(15) . . ?
O10 C20 C23 116.64(15) . . ?
C19 C20 C23 134.67(17) . . ?
N22 C18 C19 110.49(15) . . ?
N22 C18 C12 118.60(15) . . ?
C19 C18 C12 130.90(16) . . ?
C6 C1 S1 120.22(14) . . ?
C6 C1 C2 120.97(17) . . ?
C2 C1 S1 118.80(14) . . ?
N10 C19 C18 127.46(15) . . ?
C20 C19 N10 127.07(16) . . ?
C20 C19 C18 105.44(15) . . ?
C17 C12 C18 121.94(16) . . ?
C17 C12 C13 118.54(17) . . ?
C13 C12 C18 119.46(17) . . ?
C20 C23 Si1 122.06(13) . . ?
C24 C23 Si1 119.63(14) . . ?
C24 C23 C20 118.31(16) . . ?
C1 C6 H6 120.5 . . ?
C1 C6 C5 119.04(18) . . ?
C5 C6 H6 120.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.21(18) . . ?
C3 C2 H2 120.4 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.32(18) . . ?
C16 C17 H17 119.8 . . ?
C5 C4 C11 121.0(2) . . ?
C3 C4 C5 118.71(18) . . ?
C3 C4 C11 120.3(2) . . ?
C6 C5 C4 121.05(19) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C25 C24 C23 177.6(2) . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.14(18) . . ?
C14 C15 H15 120.4 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C3 C4 121.02(19) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.91(19) . . ?
C15 C16 H16 119.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.63(19) . . ?
C14 C13 H13 119.7 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C24 C25 H25 118.2 . . ?
C24 C25 C26 123.5(2) . . ?
C26 C25 H25 118.2 . . ?
C15 C14 C13 120.45(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 N10 C19 C20 94.88(19) . . . . ?
S1 N10 C19 C18 -87.5(2) . . . . ?
S1 C1 C6 C5 -178.46(14) . . . . ?
S1 C1 C2 C3 178.47(14) . . . . ?
O8 S1 N10 C19 167.77(13) . . . . ?
O8 S1 C1 C6 -146.66(15) . . . . ?
O8 S1 C1 C2 34.06(16) . . . . ?
O9 S1 N10 C19 38.93(15) . . . . ?
O9 S1 C1 C6 -14.93(17) . . . . ?
O9 S1 C1 C2 165.79(14) . . . . ?
O10 N22 C18 C19 -0.16(19) . . . . ?
O10 N22 C18 C12 -179.04(14) . . . . ?
O10 C20 C19 N10 178.25(15) . . . . ?
O10 C20 C19 C18 0.21(19) . . . . ?
O10 C20 C23 Si1 33.2(2) . . . . ?
O10 C20 C23 C24 -146.42(18) . . . . ?
N10 S1 C1 C6 101.23(15) . . . . ?
N10 S1 C1 C2 -78.04(16) . . . . ?
N22 O10 C20 C19 -0.32(18) . . . . ?
N22 O10 C20 C23 178.83(14) . . . . ?
N22 C18 C19 N10 -178.05(16) . . . . ?
N22 C18 C19 C20 0.0(2) . . . . ?
N22 C18 C12 C17 169.95(17) . . . . ?
N22 C18 C12 C13 -7.4(3) . . . . ?
C20 O10 N22 C18 0.30(18) . . . . ?
C18 C12 C17 C16 -177.99(18) . . . . ?
C18 C12 C13 C14 177.78(19) . . . . ?
C1 S1 N10 C19 -78.01(14) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C19 C20 C23 Si1 -147.93(17) . . . . ?
C19 C20 C23 C24 32.5(3) . . . . ?
C19 C18 C12 C17 -8.7(3) . . . . ?
C19 C18 C12 C13 174.03(18) . . . . ?
C12 C18 C19 N10 0.6(3) . . . . ?
C12 C18 C19 C20 178.67(17) . . . . ?
C12 C17 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C23 C20 C19 N10 -0.7(3) . . . . ?
C23 C20 C19 C18 -178.72(18) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C17 C12 C13 C14 0.4(3) . . . . ?
C5 C4 C3 C2 0.3(3) . . . . ?
C28 Si1 C23 C20 152.99(14) . . . . ?
C28 Si1 C23 C24 -27.39(18) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C16 C15 C14 C13 -0.8(3) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C29 Si1 C23 C20 34.43(17) . . . . ?
C29 Si1 C23 C24 -145.95(17) . . . . ?
C11 C4 C5 C6 179.39(18) . . . . ?
C11 C4 C3 C2 -179.39(18) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C30 Si1 C23 C20 -86.99(16) . . . . ?
C30 Si1 C23 C24 92.63(18) . . . . ?

_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 1.389
_oxdiff_exptl_absorpt_empirical_full_min 0.783
