# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_210614_sato_tesa-dntt_re
_database_code_depnum_ccdc_archive 'CCDC 2108473'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 S2 Si'
_chemical_formula_sum            'C30 H26 S2 Si'
_chemical_formula_weight         478.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 S2 Si'
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'
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                   6.1861(6)
_cell_length_b                   7.5626(12)
_cell_length_c                   51.696(11)
_cell_angle_alpha                90
_cell_angle_beta                 89.772(14)
_cell_angle_gamma                90
_cell_volume                     2418.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.4020
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1259
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            13642
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.697
_diffrn_reflns_theta_min         5.133
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  27.00   0.15    5.00    --  -37.95  19.00  60.00  340
  2  ω     16.00  41.05   0.15    5.00    --  -37.95  19.00 -90.00  167
  3  ω    -51.00 -24.90   0.15   55.00    -- -100.00  45.00  30.00  174
  4  ω    -49.05 -20.85   0.15   55.00    -- -100.00  45.00  90.00  188
  5  ω    -51.00 -21.00   0.15   55.00    -- -100.00  45.00 150.00  200
  6  ω    -63.00 -36.00   0.15   55.00    -- -100.00  61.00  60.00  180
  7  ω    -51.00 -25.95   0.15   55.00    -- -100.00  45.00  60.00  167
  8  ω    -50.00 -21.95   0.15   55.00    -- -100.00  45.00   0.00  187
  9  ω    -50.00 -20.90   0.15   55.00    -- -100.00  45.00 -30.00  194
 10  ω    -50.00 -20.90   0.15   55.00    -- -100.00  45.00-120.00  194
 11  ω    -48.00 -21.90   0.15   55.00    -- -100.00  45.00-180.00  174
 12  ω    -70.00 -25.00   0.15   55.00    -- -100.00  61.00 -90.00  300
 13  ω    -67.00 -38.95   0.15   55.00    -- -100.00  61.00   0.00  187
 14  ω    -95.00 -69.95   0.15   55.00    -- -100.00 130.00  46.00  167
 15  ω    -81.00 -27.90   0.15    5.00    --  -37.95 130.00  46.00  354
 16  ω     21.00  74.25   0.15    5.00    --   37.95-130.00 -25.00  355
 17  ω     41.00 115.10   0.15    5.00    --   37.95-179.00 -90.00  494
 18  ω     72.00  97.20   0.15   55.00    --  106.99-130.00 -25.00  168
 19  ω     69.00 105.15   0.15   55.00    --  106.99 -77.00 -30.00  241
 20  ω     74.00 100.10   0.15   55.00    --  106.99 -77.00-150.00  174
 21  ω     38.00  67.10   0.15   55.00    --  106.99 -77.00-150.00  194
 22  ω    125.00 169.10   0.15   55.00    --  106.99  61.00 -30.00  294
 23  ω     96.00 121.05   0.15   55.00    --  106.99 139.00-139.00  167
 24  ω     78.00 104.10   0.15   55.00    --  106.99  61.00 -30.00  174
 25  ω     84.00 130.20   0.15   55.00    --  106.99 130.00  46.00  308
 26  ω     34.00 104.05   0.15   55.00    --  106.99 -77.00 120.00  467
 27  ω     81.00 110.10   0.15   55.00    --  106.99-139.00 160.00  194
 28  ω     41.00  66.05   0.15    5.00    --   37.95-139.00 160.00  167
 29  ω     40.00  70.00   0.15   55.00    --  106.99 -77.00 150.00  200
 30  ω   -100.00 -64.00   0.15    5.00    --  -37.95 139.00-139.00  240
 31  ω    -96.00 -71.85   0.15   55.00    -- -100.00 139.00-139.00  161
 32  ω   -171.00-112.95   0.15   55.00    -- -100.00 -77.00-120.00  387
 33  ω   -128.00-103.85   0.15   55.00    -- -100.00-130.00 -25.00  161
 34  ω   -141.00-116.85   0.15   55.00    -- -100.00-139.00 160.00  161
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0318079000
_diffrn_orient_matrix_UB_12      0.0281683000
_diffrn_orient_matrix_UB_13      -0.0292296000
_diffrn_orient_matrix_UB_21      0.1347146000
_diffrn_orient_matrix_UB_22      -0.1670847000
_diffrn_orient_matrix_UB_23      -0.0055945000
_diffrn_orient_matrix_UB_31      -0.2072355000
_diffrn_orient_matrix_UB_32      -0.1131348000
_diffrn_orient_matrix_UB_33      0.0009879000
_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                2212
_reflns_number_total             4603
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1422
_refine_ls_restrained_S_all      1.268
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3852
_refine_ls_wR_factor_ref         0.4302
_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. Uiso/Uaniso restraints and constraints
Uanis(C00G) = Uanis(C008) = Uanis(C005) = Uanis(C009) = Uanis(C006) =
Uanis(C004)
3. Rigid body (RIGU) restrains
 C1, C7, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C3, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C)
;
_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
S001 S 0.4528(3) 0.8463(3) 0.25489(5) 0.0578(7) Uani 1 1 d . . . . .
S002 S 1.0199(3) 0.6369(3) 0.22203(5) 0.0587(7) Uani 1 1 d . . . . .
Si00 Si 0.6731(10) 0.8311(10) 0.45126(12) 0.138(2) Uani 1 1 d . . . . .
C004 C 0.6211(11) 0.7925(12) 0.2807(2) 0.0552(10) Uani 1 1 d . . . . .
C005 C 0.6476(12) 0.7747(12) 0.2325(2) 0.0552(10) Uani 1 1 d . . . . .
C006 C 0.8259(12) 0.7165(12) 0.2715(2) 0.0552(10) Uani 1 1 d . . . . .
C007 C 0.7411(13) 0.7719(12) 0.3253(2) 0.057(2) Uani 1 1 d . . . . .
C008 C 0.6464(11) 0.7654(11) 0.2053(2) 0.0552(10) Uani 1 1 d . . . . .
C009 C 0.8341(11) 0.7160(12) 0.2444(2) 0.0552(10) Uani 1 1 d . . . . .
C00A C 0.9425(13) 0.6894(11) 0.3163(2) 0.055(2) Uani 1 1 d . . . . .
C00B C 0.4849(13) 0.8081(11) 0.1872(2) 0.058(3) Uani 1 1 d . . . . .
H00B H 0.351994 0.858604 0.192723 0.070 Uiso 1 1 calc R U . . .
C00C C 0.8787(14) 0.6508(14) 0.1710(2) 0.061(2) Uani 1 1 d . . . . .
H00C H 1.011677 0.599352 0.165635 0.074 Uiso 1 1 calc R U . . .
C00D C 0.7091(15) 0.7967(13) 0.3511(2) 0.063(3) Uani 1 1 d . . . . .
H00D H 0.574685 0.845430 0.356455 0.075 Uiso 1 1 calc R U . . .
C00E C 0.5840(13) 0.8190(11) 0.3061(2) 0.057(2) Uani 1 1 d . . . . .
H00E H 0.450870 0.870076 0.311500 0.069 Uiso 1 1 calc R U . . .
C00F C 0.9741(12) 0.6667(11) 0.2901(2) 0.060(3) Uani 1 1 d . . . . .
H00F H 1.105348 0.613663 0.284451 0.072 Uiso 1 1 calc R U . . .
C00G C 0.8465(11) 0.6838(11) 0.1964(2) 0.0552(10) Uani 1 1 d . . . . .
C00H C 0.5230(14) 0.7749(13) 0.1608(2) 0.060(2) Uani 1 1 d . . . . .
C00I C 1.0921(15) 0.6416(13) 0.3355(2) 0.063(3) Uani 1 1 d . . . . .
H00I H 1.223681 0.586783 0.330368 0.076 Uiso 1 1 calc R U . . .
C00J C 0.7212(16) 0.6903(14) 0.1520(2) 0.069(3) Uani 1 1 d . . . . .
C00K C 0.3714(15) 0.8165(13) 0.1416(2) 0.065(3) Uani 1 1 d . . . . .
H00K H 0.237771 0.867279 0.146865 0.078 Uiso 1 1 calc R U . . .
C00L C 1.0547(16) 0.6712(14) 0.3609(3) 0.072(3) Uani 1 1 d . . . . .
H00L H 1.159003 0.636239 0.373302 0.086 Uiso 1 1 calc R U . . .
C00M C 0.7530(16) 0.6576(15) 0.1260(3) 0.075(3) Uani 1 1 d . . . . .
H00M H 0.880799 0.598836 0.120458 0.090 Uiso 1 1 calc R U . . .
C00N C 0.8529(17) 0.7575(15) 0.3694(2) 0.070(3) Uani 1 1 d . . . . .
C00O C 0.4046(17) 0.7887(17) 0.1165(3) 0.075(3) Uani 1 1 d . . . . .
H00O H 0.297296 0.821827 0.104335 0.090 Uiso 1 1 calc R U . . .
C00P C 0.6017(18) 0.7091(19) 0.1078(3) 0.084(3) Uani 1 1 d . . . . .
H00P H 0.628260 0.691805 0.089853 0.101 Uiso 1 1 calc R U . . .
C00Q C 0.8149(19) 0.7830(19) 0.3957(3) 0.081(3) Uani 1 1 d . . . . .
C00R C 0.782(2) 0.801(2) 0.4183(3) 0.097(4) Uani 1 1 d . . . . .
C1 C 0.372(4) 0.794(4) 0.4487(5) 0.175(10) Uani 1 1 d . . . . .
H1A H 0.304102 0.800370 0.466052 0.210 Uiso 1 1 calc R U . . .
H1B H 0.306169 0.886229 0.437624 0.210 Uiso 1 1 calc R U . . .
C8 C 0.702(9) 0.683(7) 0.4999(7) 0.36(3) Uani 1 1 d . . . . .
H8A H 0.714484 0.802867 0.507011 0.545 Uiso 1 1 calc R U . A 1
H8B H 0.774783 0.599235 0.511324 0.545 Uiso 1 1 calc R U . A 1
H8C H 0.548498 0.651491 0.498522 0.545 Uiso 1 1 calc R U . A 1
C12 C 0.720(6) 1.081(5) 0.4616(7) 0.26(2) Uani 1 1 d . . . . .
H12A H 0.618030 1.157264 0.451928 0.309 Uiso 1 1 calc R U . . .
H12B H 0.686507 1.093844 0.480244 0.309 Uiso 1 1 calc R U . . .
C3 C 0.336(4) 0.605(5) 0.4365(6) 0.236(18) Uani 1 1 d . . . . .
H3A H 0.385223 0.605564 0.418431 0.354 Uiso 1 1 calc R U . . .
H3B H 0.181509 0.575514 0.437096 0.354 Uiso 1 1 calc R U . . .
H3C H 0.417729 0.517018 0.446261 0.354 Uiso 1 1 calc R U . . .
C7 C 0.935(5) 1.142(8) 0.4569(11) 0.40(5) Uani 1 1 d . . . . .
H7A H 0.970429 1.128033 0.438543 0.602 Uiso 1 1 calc R U . . .
H7B H 1.036499 1.071862 0.467291 0.602 Uiso 1 1 calc R U . . .
H7C H 0.946550 1.266598 0.461776 0.602 Uiso 1 1 calc R U . . .
C10 C 0.808(4) 0.677(5) 0.4725(5) 0.218(17) Uani 1 1 d . . . B 1
H10A H 0.797773 0.556049 0.465405 0.262 Uiso 1 1 calc R U . B 1
H10B H 0.963194 0.708586 0.473857 0.262 Uiso 1 1 calc R U . B 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
S001 C004 1.743(10) . ?
S001 C005 1.754(9) . ?
S002 C009 1.733(9) . ?
S002 C00G 1.744(10) . ?
Si00 C00R 1.845(18) . ?
Si00 C1 1.89(3) . ?
Si00 C12 1.99(4) . ?
Si00 C10 1.81(3) . ?
C004 C006 1.469(10) . ?
C004 C00E 1.350(14) . ?
C005 C008 1.406(14) . ?
C005 C009 1.383(12) . ?
C006 C009 1.401(14) . ?
C006 C00F 1.383(14) . ?
C007 C00A 1.467(12) . ?
C007 C00D 1.358(15) . ?
C007 C00E 1.436(14) . ?
C008 C00B 1.411(14) . ?
C008 C00G 1.456(10) . ?
C00A C00F 1.382(15) . ?
C00A C00I 1.404(15) . ?
C00B H00B 0.9500 . ?
C00B C00H 1.408(15) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.352(14) . ?
C00C C00J 1.417(16) . ?
C00D H00D 0.9500 . ?
C00D C00N 1.336(17) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00H C00J 1.453(14) . ?
C00H C00K 1.402(15) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.352(16) . ?
C00J C00M 1.381(17) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.330(16) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.474(15) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.385(18) . ?
C00N C00Q 1.389(19) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.431(17) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.193(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.58(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C10 1.56(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C7 1.43(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
C004 S001 C005 91.3(4) . . ?
C009 S002 C00G 91.6(4) . . ?
C00R Si00 C1 105.9(10) . . ?
C00R Si00 C12 108.2(13) . . ?
C1 Si00 C12 107.7(15) . . ?
C10 Si00 C00R 108.4(10) . . ?
C10 Si00 C1 113.9(14) . . ?
C10 Si00 C12 112.4(18) . . ?
C006 C004 S001 111.1(8) . . ?
C00E C004 S001 127.7(6) . . ?
C00E C004 C006 121.1(8) . . ?
C008 C005 S001 132.0(6) . . ?
C009 C005 S001 112.1(8) . . ?
C009 C005 C008 115.9(7) . . ?
C009 C006 C004 110.6(8) . . ?
C00F C006 C004 117.0(9) . . ?
C00F C006 C009 132.3(7) . . ?
C00D C007 C00A 119.3(9) . . ?
C00D C007 C00E 123.1(8) . . ?
C00E C007 C00A 117.5(10) . . ?
C005 C008 C00B 131.2(7) . . ?
C005 C008 C00G 109.2(8) . . ?
C00B C008 C00G 119.3(10) . . ?
C005 C009 S002 111.5(8) . . ?
C005 C009 C006 114.7(7) . . ?
C006 C009 S002 133.5(6) . . ?
C00F C00A C007 118.8(9) . . ?
C00F C00A C00I 124.7(8) . . ?
C00I C00A C007 116.6(10) . . ?
C008 C00B H00B 120.4 . . ?
C00H C00B C008 119.2(8) . . ?
C00H C00B H00B 120.4 . . ?
C00G C00C H00C 118.8 . . ?
C00G C00C C00J 122.4(9) . . ?
C00J C00C H00C 118.8 . . ?
C007 C00D H00D 117.6 . . ?
C00N C00D C007 124.8(9) . . ?
C00N C00D H00D 117.6 . . ?
C004 C00E C007 121.6(8) . . ?
C004 C00E H00E 119.2 . . ?
C007 C00E H00E 119.2 . . ?
C006 C00F C00A 123.9(8) . . ?
C006 C00F H00F 118.1 . . ?
C00A C00F H00F 118.1 . . ?
C008 C00G S002 111.7(8) . . ?
C00C C00G S002 127.8(6) . . ?
C00C C00G C008 120.5(9) . . ?
C00B C00H C00J 121.2(9) . . ?
C00K C00H C00B 122.3(9) . . ?
C00K C00H C00J 116.4(10) . . ?
C00A C00I H00I 119.0 . . ?
C00L C00I C00A 122.1(9) . . ?
C00L C00I H00I 119.0 . . ?
C00C C00J C00H 117.3(11) . . ?
C00M C00J C00C 122.8(10) . . ?
C00M C00J C00H 119.9(10) . . ?
C00H C00K H00K 118.2 . . ?
C00O C00K C00H 123.5(9) . . ?
C00O C00K H00K 118.2 . . ?
C00I C00L H00L 119.8 . . ?
C00I C00L C00N 120.4(10) . . ?
C00N C00L H00L 119.8 . . ?
C00J C00M H00M 119.4 . . ?
C00J C00M C00P 121.1(10) . . ?
C00P C00M H00M 119.4 . . ?
C00D C00N C00L 116.8(11) . . ?
C00D C00N C00Q 123.5(10) . . ?
C00Q C00N C00L 119.6(11) . . ?
C00K C00O H00O 119.9 . . ?
C00K C00O C00P 120.1(11) . . ?
C00P C00O H00O 119.9 . . ?
C00M C00P C00O 118.8(13) . . ?
C00M C00P H00P 120.6 . . ?
C00O C00P H00P 120.6 . . ?
C00R C00Q C00N 178.7(15) . . ?
C00Q C00R Si00 168.5(13) . . ?
Si00 C1 H1A 110.2 . . ?
Si00 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C3 C1 Si00 107.7(17) . . ?
C3 C1 H1A 110.2 . . ?
C3 C1 H1B 110.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C8 H8A 109.5 . . ?
C10 C8 H8B 109.5 . . ?
C10 C8 H8C 109.5 . . ?
Si00 C12 H12A 108.9 . . ?
Si00 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C7 C12 Si00 113(3) . . ?
C7 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C7 H7A 109.5 . . ?
C12 C7 H7B 109.5 . . ?
C12 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si00 C10 H10A 109.7 . . ?
Si00 C10 H10B 109.7 . . ?
C8 C10 Si00 110(3) . . ?
C8 C10 H10A 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?

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
S001 C004 C006 C009 2.9(9) . . . . ?
S001 C004 C006 C00F -179.5(6) . . . . ?
S001 C004 C00E C007 -178.3(7) . . . . ?
S001 C005 C008 C00B -1.4(15) . . . . ?
S001 C005 C008 C00G -176.2(7) . . . . ?
S001 C005 C009 S002 177.4(4) . . . . ?
S001 C005 C009 C006 3.2(10) . . . . ?
C004 S001 C005 C008 178.1(8) . . . . ?
C004 S001 C005 C009 -1.2(7) . . . . ?
C004 C006 C009 S002 -176.4(7) . . . . ?
C004 C006 C009 C005 -3.9(10) . . . . ?
C004 C006 C00F C00A -2.1(12) . . . . ?
C005 S001 C004 C006 -1.0(7) . . . . ?
C005 S001 C004 C00E 176.6(8) . . . . ?
C005 C008 C00B C00H -176.0(9) . . . . ?
C005 C008 C00G S002 -2.8(9) . . . . ?
C005 C008 C00G C00C 176.2(8) . . . . ?
C006 C004 C00E C007 -0.9(13) . . . . ?
C007 C00A C00F C006 -0.3(12) . . . . ?
C007 C00A C00I C00L -0.7(14) . . . . ?
C007 C00D C00N C00L -3.9(16) . . . . ?
C007 C00D C00N C00Q -179.5(10) . . . . ?
C008 C005 C009 S002 -2.0(10) . . . . ?
C008 C005 C009 C006 -176.3(7) . . . . ?
C008 C00B C00H C00J 2.8(13) . . . . ?
C008 C00B C00H C00K -178.9(8) . . . . ?
C009 S002 C00G C008 1.5(7) . . . . ?
C009 S002 C00G C00C -177.5(9) . . . . ?
C009 C005 C008 C00B 178.0(9) . . . . ?
C009 C005 C008 C00G 3.1(10) . . . . ?
C009 C006 C00F C00A 174.9(8) . . . . ?
C00A C007 C00D C00N 2.8(15) . . . . ?
C00A C007 C00E C004 -1.5(13) . . . . ?
C00A C00I C00L C00N -0.5(15) . . . . ?
C00B C008 C00G S002 -178.4(6) . . . . ?
C00B C008 C00G C00C 0.7(13) . . . . ?
C00B C00H C00J C00C -3.1(14) . . . . ?
C00B C00H C00J C00M 179.3(9) . . . . ?
C00B C00H C00K C00O 179.0(10) . . . . ?
C00C C00J C00M C00P -175.5(11) . . . . ?
C00D C007 C00A C00F -179.3(8) . . . . ?
C00D C007 C00A C00I -0.3(12) . . . . ?
C00D C007 C00E C004 -180.0(8) . . . . ?
C00E C004 C006 C009 -174.9(8) . . . . ?
C00E C004 C006 C00F 2.7(12) . . . . ?
C00E C007 C00A C00F 2.1(12) . . . . ?
C00E C007 C00A C00I -178.9(8) . . . . ?
C00E C007 C00D C00N -178.7(10) . . . . ?
C00F C006 C009 S002 6.5(15) . . . . ?
C00F C006 C009 C005 179.0(9) . . . . ?
C00F C00A C00I C00L 178.3(9) . . . . ?
C00G S002 C009 C005 0.2(7) . . . . ?
C00G S002 C009 C006 173.0(9) . . . . ?
C00G C008 C00B C00H -1.6(12) . . . . ?
C00G C00C C00J C00H 2.2(15) . . . . ?
C00G C00C C00J C00M 179.8(10) . . . . ?
C00H C00J C00M C00P 2.1(17) . . . . ?
C00H C00K C00O C00P 1.3(18) . . . . ?
C00I C00A C00F C006 -179.2(9) . . . . ?
C00I C00L C00N C00D 2.7(15) . . . . ?
C00I C00L C00N C00Q 178.5(10) . . . . ?
C00J C00C C00G S002 177.8(8) . . . . ?
C00J C00C C00G C008 -1.0(14) . . . . ?
C00J C00H C00K C00O -2.6(15) . . . . ?
C00J C00M C00P C00O -3.4(19) . . . . ?
C00K C00H C00J C00C 178.6(9) . . . . ?
C00K C00H C00J C00M 0.9(14) . . . . ?
C00K C00O C00P C00M 1.7(19) . . . . ?
C00R Si00 C1 C3 56(2) . . . . ?
C00R Si00 C10 C8 -173(3) . . . . ?
C1 Si00 C00R C00Q 12(7) . . . . ?
C1 Si00 C10 C8 -56(3) . . . . ?
C12 Si00 C00R C00Q -103(7) . . . . ?
C12 Si00 C1 C3 172(2) . . . . ?
C12 Si00 C10 C8 67(3) . . . . ?
C10 Si00 C00R C00Q 135(7) . . . . ?
C10 Si00 C1 C3 -63(3) . . . . ?

_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 2.036
_oxdiff_exptl_absorpt_empirical_full_min 0.570
####################################################################### 
# 
# 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_210225_usui_tipsa_dntt
_database_code_depnum_ccdc_archive 'CCDC 2108474'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2021-02-25
_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         'C33 H32 S2 Si'
_chemical_formula_sum            'C33 H32 S2 Si'
_chemical_formula_weight         520.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H32 S2 Si'
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'
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                   29.6315(6)
_cell_length_b                   11.8026(3)
_cell_length_c                   7.77030(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.9847(17)
_cell_angle_gamma                90
_cell_volume                     2702.68(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0200
_cell_measurement_theta_min      3.0220
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.762
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      100(2)
_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 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  26.00   0.50    0.20    --   41.30 -19.00 -60.00  100
  2  ω    -36.00  26.00   0.50    0.20    --   41.30 -19.00-180.00  124
  3  ω    -37.00  25.00   0.50    0.20    --   41.30 -19.00-120.00  124
  4  ω     47.00  96.00   0.50    0.20    --   41.30-131.00-115.00   98
  5  ω     74.00 116.00   0.50    0.80    --  106.13-131.00-115.00   84
  6  ω     34.00 112.00   0.50    0.80    --  106.13-125.00 -90.00  156
  7  ω     34.00  80.00   0.50    0.80    --  106.13-138.00  68.00   92
  8  ω     85.00 121.00   0.50    0.80    --  106.13-138.00  68.00   72
  9  ω     80.00 105.00   0.50    0.80    --  106.13 -94.00  60.00   50
 10  ω     39.00  64.00   0.50    0.20    --   41.30-138.00  68.00   50
 11  ω     33.00 105.00   0.50    0.80    --  106.13 -77.00  60.00  144
 12  ω     42.00  70.00   0.50    0.80    --  106.13 -94.00  60.00   56
 13  ω    -37.00  25.00   0.50    0.20    --   41.30 -19.00 120.00  124
 14  ω     97.00 124.00   0.50    0.80    --  106.13  45.00  60.00   54
 15  ω    140.00 174.00   0.50    0.80    --  106.13  45.00  60.00   68
 16  ω     68.00  93.00   0.50    0.20    --   41.30 138.00 131.00   50
 17  ω     73.00 126.00   0.50    0.80    --  106.13 131.00 -44.00  106
 18  ω    -76.00 -50.00   0.50    0.20    --  -41.30 131.00 -44.00   52
 19  ω   -100.00 -75.00   0.50    0.80    -- -100.00 138.00 131.00   50
 20  ω    -50.00 -24.00   0.50    0.80    -- -100.00  45.00 150.00   52
 21  ω    -70.00 -28.00   0.50    0.80    -- -100.00  61.00 -60.00   84
 22  ω    -50.00 -25.00   0.50    0.80    -- -100.00  45.00-180.00   50
 23  ω    -53.00 -28.00   0.50    0.80    -- -100.00  61.00-180.00   50
 24  ω   -152.00 -89.00   0.50    0.80    -- -100.00 -94.00   0.00  126
 25  ω   -119.00 -94.00   0.50    0.80    -- -100.00-131.00-115.00   50
 26  ω   -133.00 -87.00   0.50    0.80    -- -100.00-125.00-180.00   92
 27  ω   -174.00 -87.00   0.50    0.80    -- -100.00 -94.00-150.00  174
 28  ω   -169.00-144.00   0.50    0.80    -- -100.00-125.00-180.00   50
 29  ω   -148.00-123.00   0.50    0.80    -- -100.00-138.00  68.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0511715000
_diffrn_orient_matrix_UB_12      0.0223616000
_diffrn_orient_matrix_UB_13      0.0012407000
_diffrn_orient_matrix_UB_21      -0.0090932000
_diffrn_orient_matrix_UB_22      -0.1286317000
_diffrn_orient_matrix_UB_23      -0.0047504000
_diffrn_orient_matrix_UB_31      0.0055363000
_diffrn_orient_matrix_UB_32      -0.0033014000
_diffrn_orient_matrix_UB_33      0.1991994000
_diffrn_oxdiff_digest_frames     
;
01baea129f5c9f9b90d90b0ec88c9168ea00059070e
;
_diffrn_oxdiff_digest_hkl        
;
01fc4e6cca31886b44f7caf22c3c4c69dc9c30
;
_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                4624
_reflns_number_total             5326
_reflns_odcompleteness_completeness 99.90
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.718
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.080
_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)+(0.0604P)²+3.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1411
_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.a Ternary CH refined with riding coordinates:
 C33(H33), C28(H28), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C22(H22), C15(H15), C12(H12), C10(H10), C7(H7), C17(H17), C8(H8),
 C20(H20), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C36(H36A,H36B,
 H36C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C)
;
_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
S24 S 0.50984(2) 0.73174(5) -0.01045(7) 0.02124(16) Uani 1 1 d . . . . .
S1 S 0.53897(2) 0.46987(5) 0.35080(8) 0.02116(16) Uani 1 1 d . . . . .
Si27 Si 0.88186(2) 0.49052(6) 0.70161(9) 0.02266(18) Uani 1 1 d . . . . .
C4 C 0.58544(9) 0.6223(2) 0.1887(3) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.46263(9) 0.5819(2) 0.1533(3) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.50989(9) 0.5634(2) 0.2055(3) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.62315(9) 0.6805(2) 0.1452(3) 0.0218(5) Uani 1 1 d . . . . .
H5 H 0.619726 0.741300 0.064903 0.026 Uiso 1 1 calc R . . . .
C16 C 0.38076(9) 0.5627(2) 0.1275(3) 0.0230(5) Uani 1 1 d . . . . .
C22 C 0.41565(9) 0.7121(2) -0.0348(3) 0.0239(5) Uani 1 1 d . . . . .
H22 H 0.413209 0.773973 -0.113389 0.029 Uiso 1 1 calc R . . . .
C15 C 0.42418(9) 0.5265(2) 0.1965(3) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.427127 0.463666 0.273184 0.026 Uiso 1 1 calc R . . . .
C3 C 0.53829(9) 0.6361(2) 0.1312(3) 0.0192(5) Uani 1 1 d . . . . .
C23 C 0.45737(9) 0.6753(2) 0.0349(3) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.63278(9) 0.4972(2) 0.3830(3) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.635698 0.435300 0.461541 0.027 Uiso 1 1 calc R . . . .
C13 C 0.59083(9) 0.5309(2) 0.3098(3) 0.0207(5) Uani 1 1 d . . . . .
C6 C 0.66679(9) 0.6490(2) 0.2207(3) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.75344(9) 0.5848(2) 0.3792(3) 0.0230(5) Uani 1 1 d . . . . .
C11 C 0.67168(9) 0.5561(2) 0.3399(3) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.71545(9) 0.5262(2) 0.4157(3) 0.0231(5) Uani 1 1 d . . . . .
H10 H 0.718741 0.464119 0.493853 0.028 Uiso 1 1 calc R . . . .
C21 C 0.37619(9) 0.6573(2) 0.0111(3) 0.0233(5) Uani 1 1 d . . . . .
C25 C 0.79668(9) 0.5563(2) 0.4695(3) 0.0247(6) Uani 1 1 d . . . . .
C7 C 0.70681(9) 0.7061(2) 0.1816(3) 0.0251(6) Uani 1 1 d . . . . .
H7 H 0.704287 0.766489 0.100402 0.030 Uiso 1 1 calc R . . . .
C17 C 0.34045(9) 0.5077(3) 0.1688(3) 0.0269(6) Uani 1 1 d . . . . .
H17 H 0.342740 0.443983 0.244003 0.032 Uiso 1 1 calc R . . . .
C26 C 0.83185(10) 0.5314(2) 0.5542(3) 0.0266(6) Uani 1 1 d . . . . .
C8 C 0.74859(9) 0.6762(2) 0.2576(3) 0.0253(6) Uani 1 1 d . . . . .
H8 H 0.774675 0.716304 0.229776 0.030 Uiso 1 1 calc R . . . .
C33 C 0.91777(10) 0.3939(2) 0.5775(4) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.898825 0.325781 0.543452 0.035 Uiso 1 1 calc R . . . .
C28 C 0.85923(10) 0.4111(3) 0.8865(3) 0.0284(6) Uani 1 1 d . . . . .
H28 H 0.885865 0.382304 0.963728 0.034 Uiso 1 1 calc R . . . .
C20 C 0.33203(9) 0.6923(3) -0.0568(3) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.328771 0.754413 -0.134942 0.032 Uiso 1 1 calc R . . . .
C18 C 0.29871(10) 0.5448(3) 0.1024(4) 0.0310(6) Uani 1 1 d . . . . .
H18 H 0.272310 0.507438 0.133100 0.037 Uiso 1 1 calc R . . . .
C19 C 0.29423(10) 0.6386(3) -0.0121(4) 0.0308(6) Uani 1 1 d . . . . .
H19 H 0.264959 0.664011 -0.057467 0.037 Uiso 1 1 calc R . . . .
C30 C 0.91380(10) 0.6239(3) 0.7752(3) 0.0276(6) Uani 1 1 d . . . . .
H30 H 0.933757 0.643251 0.683248 0.033 Uiso 1 1 calc R . . . .
C29 C 0.83126(11) 0.4873(3) 0.9961(4) 0.0346(7) Uani 1 1 d . . . . .
H29A H 0.850748 0.547141 1.050637 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.819034 0.441680 1.085890 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.806202 0.521610 0.921700 0.052 Uiso 1 1 calc GR . . . .
C32 C 0.94519(11) 0.6062(3) 0.9434(4) 0.0373(7) Uani 1 1 d . . . . .
H32A H 0.926887 0.588224 1.037875 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.962604 0.675516 0.971531 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.966069 0.543454 0.928110 0.056 Uiso 1 1 calc GR . . . .
C31 C 0.88294(11) 0.7264(3) 0.7930(4) 0.0339(7) Uani 1 1 d . . . . .
H31A H 0.864212 0.739266 0.683182 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.901575 0.793564 0.822681 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.863290 0.711862 0.884490 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.83095(11) 0.3080(3) 0.8188(4) 0.0375(7) Uani 1 1 d . . . . .
H36A H 0.805595 0.333386 0.736846 0.056 Uiso 1 1 calc GR . . . .
H36B H 0.819125 0.269032 0.916090 0.056 Uiso 1 1 calc GR . . . .
H36C H 0.850121 0.255866 0.760491 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.92997(12) 0.4483(3) 0.4100(4) 0.0398(7) Uani 1 1 d . . . . .
H35A H 0.902108 0.467758 0.336737 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.947889 0.394960 0.348468 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.947743 0.517229 0.437435 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.96014(11) 0.3512(3) 0.6880(4) 0.0412(8) Uani 1 1 d . . . . .
H34A H 0.981060 0.414579 0.715156 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.975113 0.293145 0.623982 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.951381 0.318671 0.795690 0.062 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
S24 C3 1.733(3) . ?
S24 C23 1.761(3) . ?
S1 C2 1.742(3) . ?
S1 C13 1.756(3) . ?
Si27 C26 1.840(3) . ?
Si27 C33 1.892(3) . ?
Si27 C28 1.896(3) . ?
Si27 C30 1.895(3) . ?
C4 C5 1.383(4) . ?
C4 C3 1.431(4) . ?
C4 C13 1.430(4) . ?
C14 C2 1.433(4) . ?
C14 C15 1.384(4) . ?
C14 C23 1.434(4) . ?
C2 C3 1.371(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(4) . ?
C16 C15 1.408(4) . ?
C16 C21 1.434(4) . ?
C16 C17 1.425(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(4) . ?
C22 C21 1.414(4) . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.371(4) . ?
C12 C11 1.416(4) . ?
C6 C11 1.434(4) . ?
C6 C7 1.424(4) . ?
C9 C10 1.376(4) . ?
C9 C25 1.435(4) . ?
C9 C8 1.432(4) . ?
C11 C10 1.412(4) . ?
C10 H10 0.9500 . ?
C21 C20 1.420(4) . ?
C25 C26 1.209(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.361(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.362(4) . ?
C8 H8 0.9500 . ?
C33 H33 1.0000 . ?
C33 C35 1.528(4) . ?
C33 C34 1.530(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.539(4) . ?
C28 C36 1.539(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.363(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.418(5) . ?
C19 H19 0.9500 . ?
C30 H30 1.0000 . ?
C30 C32 1.538(4) . ?
C30 C31 1.531(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C3 S24 C23 90.43(12) . . ?
C2 S1 C13 90.31(12) . . ?
C26 Si27 C33 107.47(12) . . ?
C26 Si27 C28 106.00(13) . . ?
C26 Si27 C30 108.32(13) . . ?
C33 Si27 C28 110.53(13) . . ?
C33 Si27 C30 111.42(13) . . ?
C30 Si27 C28 112.79(13) . . ?
C5 C4 C3 130.9(2) . . ?
C5 C4 C13 119.8(2) . . ?
C13 C4 C3 109.3(2) . . ?
C2 C14 C23 109.6(2) . . ?
C15 C14 C2 131.6(2) . . ?
C15 C14 C23 118.7(2) . . ?
C14 C2 S1 133.0(2) . . ?
C3 C2 S1 112.7(2) . . ?
C3 C2 C14 114.3(2) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C15 C16 C21 119.9(2) . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 C21 118.1(2) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C4 C3 S24 131.8(2) . . ?
C2 C3 S24 113.3(2) . . ?
C2 C3 C4 114.8(2) . . ?
C14 C23 S24 112.36(19) . . ?
C22 C23 S24 125.5(2) . . ?
C22 C23 C14 122.1(2) . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C4 C13 S1 112.90(19) . . ?
C12 C13 S1 125.3(2) . . ?
C12 C13 C4 121.8(2) . . ?
C5 C6 C11 119.7(2) . . ?
C5 C6 C7 122.3(2) . . ?
C7 C6 C11 118.0(2) . . ?
C10 C9 C25 119.3(2) . . ?
C10 C9 C8 119.2(2) . . ?
C8 C9 C25 121.5(2) . . ?
C12 C11 C6 119.9(2) . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 C6 119.2(2) . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C22 C21 C16 119.3(2) . . ?
C22 C21 C20 121.8(3) . . ?
C20 C21 C16 118.9(3) . . ?
C26 C25 C9 176.2(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C25 C26 Si27 174.1(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
Si27 C33 H33 106.8 . . ?
C35 C33 Si27 112.1(2) . . ?
C35 C33 H33 106.8 . . ?
C35 C33 C34 111.3(3) . . ?
C34 C33 Si27 112.6(2) . . ?
C34 C33 H33 106.8 . . ?
Si27 C28 H28 107.7 . . ?
C29 C28 Si27 112.6(2) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C36 110.2(3) . . ?
C36 C28 Si27 110.80(19) . . ?
C36 C28 H28 107.7 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
Si27 C30 H30 106.7 . . ?
C32 C30 Si27 112.5(2) . . ?
C32 C30 H30 106.7 . . ?
C31 C30 Si27 113.5(2) . . ?
C31 C30 H30 106.7 . . ?
C31 C30 C32 110.2(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 C2 C3 S24 -178.76(12) . . . . ?
S1 C2 C3 C4 -0.9(3) . . . . ?
C4 C5 C6 C11 0.9(4) . . . . ?
C4 C5 C6 C7 -179.7(2) . . . . ?
C14 C2 C3 S24 -0.8(3) . . . . ?
C14 C2 C3 C4 177.0(2) . . . . ?
C2 S1 C13 C4 0.84(19) . . . . ?
C2 S1 C13 C12 -179.1(2) . . . . ?
C2 C14 C15 C16 179.3(2) . . . . ?
C2 C14 C23 S24 1.8(3) . . . . ?
C2 C14 C23 C22 -179.5(2) . . . . ?
C5 C4 C3 S24 -1.5(4) . . . . ?
C5 C4 C3 C2 -178.9(3) . . . . ?
C5 C4 C13 S1 178.88(19) . . . . ?
C5 C4 C13 C12 -1.2(4) . . . . ?
C5 C6 C11 C12 -0.8(4) . . . . ?
C5 C6 C11 C10 -179.4(2) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C16 C21 C20 C19 0.7(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C22 C21 C20 C19 179.8(3) . . . . ?
C15 C14 C2 S1 -3.6(4) . . . . ?
C15 C14 C2 C3 179.0(3) . . . . ?
C15 C14 C23 S24 -177.88(19) . . . . ?
C15 C14 C23 C22 0.8(4) . . . . ?
C15 C16 C21 C22 1.0(4) . . . . ?
C15 C16 C21 C20 -180.0(2) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
C3 S24 C23 C14 -1.90(19) . . . . ?
C3 S24 C23 C22 179.4(2) . . . . ?
C3 C4 C5 C6 -179.5(2) . . . . ?
C3 C4 C13 S1 -1.5(3) . . . . ?
C3 C4 C13 C12 178.5(2) . . . . ?
C23 S24 C3 C4 -175.8(2) . . . . ?
C23 S24 C3 C2 1.5(2) . . . . ?
C23 C14 C2 S1 176.8(2) . . . . ?
C23 C14 C2 C3 -0.7(3) . . . . ?
C23 C14 C15 C16 -1.1(4) . . . . ?
C23 C22 C21 C16 -1.2(4) . . . . ?
C23 C22 C21 C20 179.8(2) . . . . ?
C12 C11 C10 C9 -177.9(2) . . . . ?
C13 S1 C2 C14 -177.4(3) . . . . ?
C13 S1 C2 C3 0.0(2) . . . . ?
C13 C4 C5 C6 0.1(4) . . . . ?
C13 C4 C3 S24 178.85(19) . . . . ?
C13 C4 C3 C2 1.5(3) . . . . ?
C13 C12 C11 C6 -0.2(4) . . . . ?
C13 C12 C11 C10 178.3(2) . . . . ?
C6 C11 C10 C9 0.6(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C11 C12 C13 S1 -178.82(19) . . . . ?
C11 C12 C13 C4 1.3(4) . . . . ?
C11 C6 C7 C8 -1.8(4) . . . . ?
C10 C9 C8 C7 1.2(4) . . . . ?
C21 C16 C15 C14 0.2(4) . . . . ?
C21 C16 C17 C18 -1.1(4) . . . . ?
C21 C22 C23 S24 178.87(19) . . . . ?
C21 C22 C23 C14 0.3(4) . . . . ?
C21 C20 C19 C18 -1.0(4) . . . . ?
C25 C9 C10 C11 175.4(2) . . . . ?
C25 C9 C8 C7 -175.9(3) . . . . ?
C7 C6 C11 C12 179.7(2) . . . . ?
C7 C6 C11 C10 1.2(4) . . . . ?
C17 C16 C15 C14 179.9(2) . . . . ?
C17 C16 C21 C22 -178.8(2) . . . . ?
C17 C16 C21 C20 0.3(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C26 Si27 C33 C35 55.0(3) . . . . ?
C26 Si27 C33 C34 -178.5(2) . . . . ?
C26 Si27 C28 C29 -66.1(2) . . . . ?
C26 Si27 C28 C36 57.9(2) . . . . ?
C26 Si27 C30 C32 159.4(2) . . . . ?
C26 Si27 C30 C31 33.4(2) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C33 Si27 C28 C29 177.76(19) . . . . ?
C33 Si27 C28 C36 -58.3(2) . . . . ?
C33 Si27 C30 C32 -82.6(2) . . . . ?
C33 Si27 C30 C31 151.44(19) . . . . ?
C28 Si27 C33 C35 170.3(2) . . . . ?
C28 Si27 C33 C34 -63.3(3) . . . . ?
C28 Si27 C30 C32 42.4(3) . . . . ?
C28 Si27 C30 C31 -83.6(2) . . . . ?
C30 Si27 C33 C35 -63.5(2) . . . . ?
C30 Si27 C33 C34 62.9(3) . . . . ?
C30 Si27 C28 C29 52.3(2) . . . . ?
C30 Si27 C28 C36 176.3(2) . . . . ?

_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 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.582
