# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_20210818-gyp-1-3ac-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2106264'
loop_
_audit_author_name
_audit_author_address
'Yunpeng Gao'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
5,5''''-bis((triisopropylsilyl)ethynyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene
_chemical_formula_moiety         'C40 H52 O2 S2 Si2'
_chemical_formula_sum            'C40 H52 O2 S2 Si2'
_chemical_formula_weight         685.11
_chemical_melting_point          566-569
_chemical_oxdiff_formula         'C H O S 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'
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                   14.2639(6)
_cell_length_b                   14.5005(4)
_cell_length_c                   20.4969(7)
_cell_angle_alpha                105.307(3)
_cell_angle_beta                 109.588(4)
_cell_angle_gamma                90.479(3)
_cell_volume                     3830.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10347
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9920
_cell_measurement_theta_min      3.1320
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.781
_diffrn_reflns_Laue_measured_fraction_max 0.738
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22451
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.522
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.781
_diffrn_measured_fraction_theta_max 0.738
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     67.00  93.00   0.50    0.50    --    5.00  55.00  30.00   52
  2  ω     10.00  47.00   0.50    0.50    --  -42.82  46.00-120.00   74
  3  ω    -82.00 -30.00   0.50    0.50    --  -42.82  46.00-120.00  104
  4  ω   -132.00 -85.00   0.50    0.50    --  -42.82  46.00-120.00   94
  5  ω   -134.00  45.00   0.50    0.50    --  -44.78  46.00 -60.00  358
  6  ω   -178.00 -24.00   0.50    1.54    -- -110.00  55.00-104.10  308
  7  ω    -80.00 -21.00   0.50    1.54    -- -110.00   0.00 -30.00  118
  8  ω   -172.00-135.00   0.50    1.54    -- -110.00  55.00 -31.58   74
  9  ω   -188.00-157.00   0.50    1.54    -- -110.00  54.00-139.17   62
 10  ω   -134.00-107.00   0.50    1.54    -- -110.00   0.00 -30.00   54
 11  ω   -166.00-116.00   0.50    1.54    -- -110.00  55.00 -53.97  100
 12  ω    -72.00 -28.00   0.50    1.54    -- -110.00  55.00 -53.97   88
 13  ω   -122.00 -21.00   0.50    1.54    -- -110.00  55.00 -31.58  202
 14  ω   -199.00 -71.00   0.50    1.54    -- -110.00  49.00-131.53  256
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1033154000
_diffrn_orient_matrix_UB_12      -0.0140010000
_diffrn_orient_matrix_UB_13      0.0065614000
_diffrn_orient_matrix_UB_21      0.0436734000
_diffrn_orient_matrix_UB_22      0.0558632000
_diffrn_orient_matrix_UB_23      0.0806967000
_diffrn_orient_matrix_UB_31      -0.0266785000
_diffrn_orient_matrix_UB_32      0.0946341000
_diffrn_orient_matrix_UB_33      -0.0190889000
_diffrn_oxdiff_digest_frames     
;
012c6e8689d061ef3e4638972eb59fbeb0000311525
;
_diffrn_oxdiff_digest_hkl        
;
016ff7fe06f594aa8b25eefdd62b8dd7704330
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10433
_reflns_number_total             11884
_reflns_odcompleteness_completeness 78.21
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         0.574
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         11884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.048
_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)+(0.0703P)²+1.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1148
_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:
 C41(H41), C87(H87), C27(H27), C73(H73), C68(H68), C70(H70), C22(H22),
 C24(H24), C82(H82), C36(H36), C38(H38), C84(H84)
2.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C61(H61), C14(H14), C53(H53), C8(H8), C6(H6), C16(H16), C63(H63)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C32(H32A,H32B,H32C), C69(H69A,H69B,H69C), C92(H92A,H92B,
 H92C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C), C72(H72A,H72B,H72C), C42(H42A,
 H42B,H42C), C46(H46A,H46B,H46C), C89(H89A,H89B,H89C), C78(H78A,H78B,H78C),
 C29(H29A,H29B,H29C), C88(H88A,H88B,H88C), C83(H83A,H83B,H83C), C76(H76A,H76B,
 H76C), C86(H86A,H86B,H86C), C26(H26A,H26B,H26C), C71(H71A,H71B,H71C), C40(H40A,
 H40B,H40C), C28(H28A,H28B,H28C), C85(H85A,H85B,H85C), C25(H25A,H25B,H25C),
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C90(H90A,H90B,
 H90C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C)
;
_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
S1 S 0.43598(4) 0.50350(3) 0.56678(2) 0.02371(12) Uani 1 1 d . . . . .
S56 S 0.06463(4) 0.95296(3) 0.43383(2) 0.02263(12) Uani 1 1 d . . . . .
S18 S 0.25849(4) 0.32976(3) 0.34630(2) 0.02521(13) Uani 1 1 d . . . . .
S55 S 0.24081(4) 0.94668(3) 0.65450(2) 0.02450(12) Uani 1 1 d . . . . .
Si67 Si -0.07670(4) 1.33367(4) 0.19935(3) 0.02366(14) Uani 1 1 d . . . . .
Si21 Si -0.05389(4) -0.18714(4) 0.16479(3) 0.02705(15) Uani 1 1 d . . . . .
Si35 Si 0.57649(4) 1.06355(4) 0.79984(3) 0.02516(14) Uani 1 1 d . . . . .
Si81 Si 0.55485(4) 0.57060(4) 0.83486(3) 0.02514(14) Uani 1 1 d . . . . .
O45 O 0.28860(11) 0.52973(10) 0.37799(7) 0.0288(3) Uani 1 1 d . . . . .
O77 O 0.21074(11) 1.12313(10) 0.62291(7) 0.0291(4) Uani 1 1 d . . . . .
O91 O 0.08472(11) 0.77845(10) 0.46684(7) 0.0281(3) Uani 1 1 d . . . . .
O31 O 0.41488(11) 0.30312(10) 0.53350(7) 0.0282(3) Uani 1 1 d . . . . .
C52 C 0.30444(15) 0.69089(15) 0.69375(10) 0.0249(4) Uani 1 1 d . . . . .
C58 C 0.16312(14) 1.08869(14) 0.55861(10) 0.0227(4) Uani 1 1 d . . . . .
C51 C 0.24286(15) 0.62728(14) 0.62788(10) 0.0251(4) Uani 1 1 d . . . . .
H51 H 0.242620 0.559966 0.621555 0.030 Uiso 1 1 calc R . . . .
C49 C 0.18567(14) 0.76040(14) 0.58362(10) 0.0224(4) Uani 1 1 d . . . . .
C79 C 0.37749(16) 0.65261(15) 0.74502(10) 0.0272(5) Uani 1 1 d . . . . .
C50 C 0.18250(14) 0.66046(14) 0.57193(10) 0.0232(4) Uani 1 1 d . . . . .
C57 C 0.13725(14) 0.98218(14) 0.52535(9) 0.0219(4) Uani 1 1 d . . . . .
C61 C 0.09070(15) 1.27013(14) 0.45150(10) 0.0256(5) Uani 1 1 d . . . . .
H61 H 0.098371 1.336820 0.455700 0.031 Uiso 1 1 calc R . . . .
C4 C 0.37649(15) 0.63691(14) 0.49726(10) 0.0238(4) Uani 1 1 d . . . . .
C3 C 0.33669(14) 0.54433(14) 0.44217(10) 0.0234(4) Uani 1 1 d . . . . .
C66 C -0.04267(16) 1.27519(15) 0.27276(11) 0.0283(5) Uani 1 1 d . . . . .
C41 C 0.54670(16) 1.16104(14) 0.75343(10) 0.0282(5) Uani 1 1 d . . . . .
H41 H 0.567488 1.224325 0.791432 0.034 Uiso 1 1 calc R . . . .
C87 C 0.65043(18) 0.67712(17) 0.89198(11) 0.0365(6) Uani 1 1 d . . . . .
H87 H 0.710111 0.652457 0.921926 0.044 Uiso 1 1 calc R . . . .
C19 C 0.12207(16) -0.03401(15) 0.25418(11) 0.0285(5) Uani 1 1 d . . . . .
C64 C 0.06829(14) 1.07620(14) 0.43644(10) 0.0221(4) Uani 1 1 d . . . . .
C14 C 0.25664(15) 0.02964(14) 0.37151(11) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.257213 -0.033158 0.377484 0.031 Uiso 1 1 calc R . . . .
C59 C 0.12349(14) 1.13915(14) 0.50319(10) 0.0231(4) Uani 1 1 d . . . . .
C7 C 0.46712(15) 0.79436(14) 0.61582(10) 0.0262(5) Uani 1 1 d . . . . .
C54 C 0.24330(14) 0.82314(14) 0.64983(10) 0.0230(4) Uani 1 1 d . . . . .
C27 C -0.01348(19) -0.29290(16) 0.10768(11) 0.0367(6) Uani 1 1 d . . . . .
H27 H 0.002591 -0.268637 0.070881 0.044 Uiso 1 1 calc R . . . .
C9 C 0.43261(14) 0.62446(14) 0.56430(10) 0.0232(4) Uani 1 1 d . . . . .
C12 C 0.31421(14) 0.19677(14) 0.41663(10) 0.0230(4) Uani 1 1 d . . . . .
C73 C -0.21570(16) 1.30537(16) 0.14876(11) 0.0320(5) Uani 1 1 d . . . . .
H73 H -0.247930 1.334260 0.184796 0.038 Uiso 1 1 calc R . . . .
C68 C -0.04774(16) 1.46700(14) 0.24511(10) 0.0269(5) Uani 1 1 d . . . . .
H68 H -0.067060 1.501068 0.206756 0.032 Uiso 1 1 calc R . . . .
C34 C 0.54202(17) 0.94831(15) 0.72723(11) 0.0292(5) Uani 1 1 d . . . . .
C80 C 0.44339(16) 0.61979(15) 0.78375(10) 0.0291(5) Uani 1 1 d . . . . .
C48 C 0.13832(15) 0.81225(14) 0.53037(10) 0.0224(4) Uani 1 1 d . . . . .
C53 C 0.30303(15) 0.79004(15) 0.70614(10) 0.0243(4) Uani 1 1 d . . . . .
H53 H 0.341503 0.833373 0.751436 0.029 Uiso 1 1 calc R . . . .
C11 C 0.36149(15) 0.28924(14) 0.47008(10) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.36321(15) 0.46329(14) 0.47524(10) 0.0238(4) Uani 1 1 d . . . . .
C17 C 0.25599(15) 0.20958(14) 0.35026(10) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.19467(15) 0.04346(14) 0.30593(10) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.47908(15) 0.70231(14) 0.62402(10) 0.0239(4) Uani 1 1 d . . . . .
H8 H 0.517884 0.693123 0.669145 0.029 Uiso 1 1 calc R . . . .
C62 C 0.03317(15) 1.20651(15) 0.38443(10) 0.0251(4) Uani 1 1 d . . . . .
C65 C -0.01004(16) 1.24287(15) 0.32350(11) 0.0268(5) Uani 1 1 d . . . . .
C47 C 0.16636(14) 0.91803(14) 0.56348(9) 0.0221(4) Uani 1 1 d . . . . .
C6 C 0.40929(16) 0.80701(14) 0.54894(10) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.401171 0.870399 0.544738 0.032 Uiso 1 1 calc R . . . .
C16 C 0.19640(15) 0.13353(14) 0.29413(10) 0.0262(5) Uani 1 1 d . . . . .
H16 H 0.157864 0.142643 0.248923 0.031 Uiso 1 1 calc R . . . .
C13 C 0.31694(15) 0.10530(14) 0.42767(10) 0.0246(4) Uani 1 1 d . . . . .
C60 C 0.13668(15) 1.23857(14) 0.51181(10) 0.0241(4) Uani 1 1 d . . . . .
C10 C 0.33338(14) 0.36977(14) 0.43739(10) 0.0226(4) Uani 1 1 d . . . . .
C43 C 0.43386(17) 1.15596(17) 0.71162(12) 0.0373(6) Uani 1 1 d . . . . .
H43A H 0.410863 1.093202 0.675495 0.056 Uiso 1 1 calc GR . . . .
H43B H 0.421525 1.206946 0.687440 0.056 Uiso 1 1 calc GR . . . .
H43C H 0.397356 1.164500 0.745316 0.056 Uiso 1 1 calc GR . . . .
C32 C 0.37965(17) 0.08907(15) 0.49832(11) 0.0326(5) Uani 1 1 d . . . . .
H32A H 0.357578 0.126200 0.536934 0.049 Uiso 1 1 calc GR . . . .
H32B H 0.450092 0.109904 0.509112 0.049 Uiso 1 1 calc GR . . . .
H32C H 0.372096 0.020533 0.494889 0.049 Uiso 1 1 calc GR . . . .
C70 C 0.01029(17) 1.29059(16) 0.14812(11) 0.0324(5) Uani 1 1 d . . . . .
H70 H 0.079177 1.303757 0.185249 0.039 Uiso 1 1 calc R . . . .
C69 C 0.06440(17) 1.49440(16) 0.28811(12) 0.0355(5) Uani 1 1 d . . . . .
H69A H 0.085805 1.459577 0.324717 0.053 Uiso 1 1 calc GR . . . .
H69B H 0.076913 1.563773 0.311793 0.053 Uiso 1 1 calc GR . . . .
H69C H 0.102122 1.477372 0.255285 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.51012(16) 0.87758(15) 0.67693(11) 0.0278(5) Uani 1 1 d . . . . .
C63 C 0.02142(15) 1.10762(15) 0.37643(10) 0.0245(4) Uani 1 1 d . . . . .
H63 H -0.017301 1.063741 0.331466 0.029 Uiso 1 1 calc R . . . .
C20 C 0.05636(17) -0.09693(15) 0.21521(11) 0.0301(5) Uani 1 1 d . . . . .
C92 C 0.12034(17) 0.59084(15) 0.50106(11) 0.0314(5) Uani 1 1 d . . . . .
H92A H 0.143274 0.599478 0.462810 0.047 Uiso 1 1 calc GR . . . .
H92B H 0.049928 0.602778 0.489773 0.047 Uiso 1 1 calc GR . . . .
H92C H 0.127314 0.524909 0.504413 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.36356(15) 0.72930(14) 0.48867(10) 0.0249(4) Uani 1 1 d . . . . .
C22 C -0.1520(2) -0.12969(18) 0.10582(13) 0.0455(7) Uani 1 1 d . . . . .
H22 H -0.210848 -0.179203 0.077636 0.055 Uiso 1 1 calc R . . . .
C24 C -0.09850(18) -0.21091(16) 0.23613(11) 0.0350(5) Uani 1 1 d . . . . .
H24 H -0.104529 -0.146550 0.266712 0.042 Uiso 1 1 calc R . . . .
C82 C 0.51690(17) 0.51070(17) 0.89480(12) 0.0349(5) Uani 1 1 d . . . . .
H82 H 0.500029 0.563164 0.930531 0.042 Uiso 1 1 calc R . . . .
C75 C -0.2544(2) 1.35451(18) 0.08858(13) 0.0456(7) Uani 1 1 d . . . . .
H75A H -0.232957 1.423652 0.108339 0.068 Uiso 1 1 calc GR . . . .
H75B H -0.327688 1.344057 0.068567 0.068 Uiso 1 1 calc GR . . . .
H75C H -0.227396 1.327238 0.050358 0.068 Uiso 1 1 calc GR . . . .
C36 C 0.71600(17) 1.07560(16) 0.84942(11) 0.0329(5) Uani 1 1 d . . . . .
H36 H 0.747374 1.079385 0.813156 0.039 Uiso 1 1 calc R . . . .
C74 C -0.25397(19) 1.19817(18) 0.12106(13) 0.0431(6) Uani 1 1 d . . . . .
H74A H -0.229773 1.166676 0.082093 0.065 Uiso 1 1 calc GR . . . .
H74B H -0.327313 1.190683 0.102740 0.065 Uiso 1 1 calc GR . . . .
H74C H -0.229293 1.168595 0.160629 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.49219(18) 1.06035(17) 0.85335(12) 0.0366(6) Uani 1 1 d . . . . .
H38 H 0.422761 1.043255 0.817062 0.044 Uiso 1 1 calc R . . . .
C72 C -0.0052(2) 1.18207(18) 0.11189(13) 0.0440(6) Uani 1 1 d . . . . .
H72A H -0.011148 1.147959 0.145935 0.066 Uiso 1 1 calc GR . . . .
H72B H 0.052190 1.162488 0.097387 0.066 Uiso 1 1 calc GR . . . .
H72C H -0.066394 1.166288 0.069156 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.60519(19) 1.15755(18) 0.70258(13) 0.0402(6) Uani 1 1 d . . . . .
H42A H 0.677030 1.170000 0.730653 0.060 Uiso 1 1 calc GR . . . .
H42B H 0.585090 1.206576 0.677063 0.060 Uiso 1 1 calc GR . . . .
H42C H 0.590916 1.093848 0.667467 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.30064(18) 0.74481(15) 0.41783(11) 0.0338(5) Uani 1 1 d . . . . .
H46A H 0.327345 0.713191 0.380294 0.051 Uiso 1 1 calc GR . . . .
H46B H 0.302106 0.813886 0.422516 0.051 Uiso 1 1 calc GR . . . .
H46C H 0.231508 0.717454 0.404563 0.051 Uiso 1 1 calc GR . . . .
C84 C 0.59914(18) 0.49249(17) 0.76422(11) 0.0342(5) Uani 1 1 d . . . . .
H84 H 0.604893 0.533034 0.732851 0.041 Uiso 1 1 calc R . . . .
C89 C 0.6112(2) 0.74807(19) 0.94361(13) 0.0530(8) Uani 1 1 d . . . . .
H89A H 0.547061 0.766351 0.916252 0.080 Uiso 1 1 calc GR . . . .
H89B H 0.659517 0.805518 0.968930 0.080 Uiso 1 1 calc GR . . . .
H89C H 0.601829 0.717970 0.978850 0.080 Uiso 1 1 calc GR . . . .
C78 C 0.19873(18) 1.30816(14) 0.58271(11) 0.0324(5) Uani 1 1 d . . . . .
H78A H 0.267565 1.291118 0.597049 0.049 Uiso 1 1 calc GR . . . .
H78B H 0.170463 1.305218 0.619687 0.049 Uiso 1 1 calc GR . . . .
H78C H 0.198592 1.373477 0.577601 0.049 Uiso 1 1 calc GR . . . .
C29 C -0.0980(2) -0.37503(18) 0.06477(14) 0.0508(7) Uani 1 1 d . . . . .
H29A H -0.114681 -0.403935 0.098187 0.076 Uiso 1 1 calc GR . . . .
H29B H -0.076122 -0.423943 0.031357 0.076 Uiso 1 1 calc GR . . . .
H29C H -0.157212 -0.349616 0.037382 0.076 Uiso 1 1 calc GR . . . .
C88 C 0.6854(2) 0.7269(2) 0.84529(14) 0.0536(8) Uani 1 1 d . . . . .
H88A H 0.711507 0.680068 0.813402 0.080 Uiso 1 1 calc GR . . . .
H88B H 0.738232 0.779033 0.876605 0.080 Uiso 1 1 calc GR . . . .
H88C H 0.628802 0.753460 0.816115 0.080 Uiso 1 1 calc GR . . . .
C83 C 0.4228(2) 0.4385(2) 0.85567(15) 0.0531(8) Uani 1 1 d . . . . .
H83A H 0.369082 0.468627 0.827121 0.080 Uiso 1 1 calc GR . . . .
H83B H 0.401649 0.418879 0.891256 0.080 Uiso 1 1 calc GR . . . .
H83C H 0.437636 0.381948 0.823635 0.080 Uiso 1 1 calc GR . . . .
C76 C -0.1081(2) 1.50112(16) 0.29438(13) 0.0405(6) Uani 1 1 d . . . . .
H76A H -0.179645 1.490086 0.265475 0.061 Uiso 1 1 calc GR . . . .
H76B H -0.089246 1.569917 0.318918 0.061 Uiso 1 1 calc GR . . . .
H76C H -0.094068 1.465242 0.330377 0.061 Uiso 1 1 calc GR . . . .
C86 C 0.5236(2) 0.40642(17) 0.71481(12) 0.0453(7) Uani 1 1 d . . . . .
H86A H 0.522628 0.359385 0.741290 0.068 Uiso 1 1 calc GR . . . .
H86B H 0.542677 0.376656 0.672922 0.068 Uiso 1 1 calc GR . . . .
H86C H 0.456906 0.427883 0.698434 0.068 Uiso 1 1 calc GR . . . .
C26 C -0.0226(2) -0.25750(17) 0.28641(12) 0.0473(7) Uani 1 1 d . . . . .
H26A H -0.020857 -0.324402 0.260544 0.071 Uiso 1 1 calc GR . . . .
H26B H -0.041912 -0.255846 0.328263 0.071 Uiso 1 1 calc GR . . . .
H26C H 0.043846 -0.222208 0.302756 0.071 Uiso 1 1 calc GR . . . .
C71 C 0.0119(2) 1.34710(19) 0.09456(13) 0.0456(7) Uani 1 1 d . . . . .
H71A H -0.053143 1.334418 0.055314 0.068 Uiso 1 1 calc GR . . . .
H71B H 0.064395 1.326820 0.074583 0.068 Uiso 1 1 calc GR . . . .
H71C H 0.025495 1.416054 0.119683 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.5102(2) 0.9817(2) 0.89190(15) 0.0557(8) Uani 1 1 d . . . . .
H40A H 0.512902 0.920625 0.858076 0.084 Uiso 1 1 calc GR . . . .
H40B H 0.455422 0.974823 0.909660 0.084 Uiso 1 1 calc GR . . . .
H40C H 0.573688 0.999115 0.932680 0.084 Uiso 1 1 calc GR . . . .
C28 C 0.0815(2) -0.3318(2) 0.14762(17) 0.0570(8) Uani 1 1 d . . . . .
H28A H 0.134188 -0.278390 0.175715 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.103617 -0.377555 0.112581 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.067519 -0.364238 0.180182 0.085 Uiso 1 1 calc GR . . . .
C85 C 0.7034(2) 0.4600(2) 0.79414(15) 0.0528(7) Uani 1 1 d . . . . .
H85A H 0.751058 0.516165 0.825653 0.079 Uiso 1 1 calc GR . . . .
H85B H 0.725274 0.428141 0.754014 0.079 Uiso 1 1 calc GR . . . .
H85C H 0.700489 0.415022 0.821826 0.079 Uiso 1 1 calc GR . . . .
C25 C -0.2026(2) -0.2681(2) 0.20699(15) 0.0540(8) Uani 1 1 d . . . . .
H25A H -0.250199 -0.238468 0.173735 0.081 Uiso 1 1 calc GR . . . .
H25B H -0.224957 -0.267724 0.247325 0.081 Uiso 1 1 calc GR . . . .
H25C H -0.198719 -0.334577 0.181365 0.081 Uiso 1 1 calc GR . . . .
C23 C -0.1160(3) -0.0993(2) 0.05137(15) 0.0689(11) Uani 1 1 d . . . . .
H23A H -0.054778 -0.054699 0.077219 0.103 Uiso 1 1 calc GR . . . .
H23B H -0.167970 -0.067531 0.022911 0.103 Uiso 1 1 calc GR . . . .
H23C H -0.102082 -0.156259 0.019111 0.103 Uiso 1 1 calc GR . . . .
C37 C 0.7555(2) 0.9901(2) 0.87590(16) 0.0562(8) Uani 1 1 d . . . . .
H37A H 0.733547 0.987069 0.915844 0.084 Uiso 1 1 calc GR . . . .
H37B H 0.828755 0.997354 0.892609 0.084 Uiso 1 1 calc GR . . . .
H37C H 0.729523 0.930762 0.836312 0.084 Uiso 1 1 calc GR . . . .
C44 C 0.7538(2) 1.1702(2) 0.90991(15) 0.0579(8) Uani 1 1 d . . . . .
H44A H 0.727365 1.223885 0.891244 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.827097 1.178994 0.927464 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.731065 1.168114 0.949678 0.087 Uiso 1 1 calc GR . . . .
C90 C 0.6022(2) 0.4646(2) 0.93900(16) 0.0561(8) Uani 1 1 d . . . . .
H90A H 0.620233 0.410994 0.906456 0.084 Uiso 1 1 calc GR . . . .
H90B H 0.580601 0.440801 0.972737 0.084 Uiso 1 1 calc GR . . . .
H90C H 0.660487 0.512651 0.966109 0.084 Uiso 1 1 calc GR . . . .
C30 C -0.1882(3) -0.0445(2) 0.14957(19) 0.0672(10) Uani 1 1 d . . . . .
H30A H -0.213186 -0.065514 0.182966 0.101 Uiso 1 1 calc GR . . . .
H30B H -0.242086 -0.019567 0.116780 0.101 Uiso 1 1 calc GR . . . .
H30C H -0.132490 0.006194 0.177046 0.101 Uiso 1 1 calc GR . . . .
C39 C 0.4908(3) 1.1582(2) 0.90550(15) 0.0550(8) Uani 1 1 d . . . . .
H39A H 0.556138 1.176978 0.944334 0.083 Uiso 1 1 calc GR . . . .
H39B H 0.438867 1.153192 0.926209 0.083 Uiso 1 1 calc GR . . . .
H39C H 0.476466 1.206875 0.879136 0.083 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 C9 1.7686(19) . ?
S1 C2 1.7448(18) . ?
S56 C57 1.7441(17) . ?
S56 C64 1.7735(19) . ?
S18 C17 1.7663(19) . ?
S18 C10 1.7447(18) . ?
S55 C54 1.7699(19) . ?
S55 C47 1.7423(18) . ?
Si67 C66 1.8465(19) . ?
Si67 C73 1.886(2) . ?
Si67 C68 1.886(2) . ?
Si67 C70 1.890(3) . ?
Si21 C27 1.890(3) . ?
Si21 C20 1.8478(19) . ?
Si21 C22 1.879(3) . ?
Si21 C24 1.884(2) . ?
Si35 C41 1.880(2) . ?
Si35 C34 1.853(2) . ?
Si35 C36 1.889(2) . ?
Si35 C38 1.887(2) . ?
Si81 C87 1.885(2) . ?
Si81 C80 1.852(2) . ?
Si81 C82 1.886(2) . ?
Si81 C84 1.881(3) . ?
O45 C3 1.221(2) . ?
O77 C58 1.222(2) . ?
O91 C48 1.229(2) . ?
O31 C11 1.227(2) . ?
C52 C51 1.407(3) . ?
C52 C79 1.443(3) . ?
C52 C53 1.394(3) . ?
C58 C57 1.501(3) . ?
C58 C59 1.470(2) . ?
C51 C50 1.387(3) . ?
C49 C50 1.403(3) . ?
C49 C54 1.390(3) . ?
C49 C48 1.470(2) . ?
C79 C80 1.203(3) . ?
C50 C92 1.504(3) . ?
C57 C47 1.349(3) . ?
C61 C62 1.406(3) . ?
C61 C60 1.388(3) . ?
C4 C3 1.468(3) . ?
C4 C9 1.399(3) . ?
C4 C5 1.403(3) . ?
C3 C2 1.496(3) . ?
C66 C65 1.206(3) . ?
C41 C43 1.540(3) . ?
C41 C42 1.530(3) . ?
C87 C89 1.524(4) . ?
C87 C88 1.538(3) . ?
C19 C15 1.440(2) . ?
C19 C20 1.203(3) . ?
C64 C59 1.390(3) . ?
C64 C63 1.385(3) . ?
C14 C15 1.406(3) . ?
C14 C13 1.386(3) . ?
C59 C60 1.408(3) . ?
C7 C8 1.394(3) . ?
C7 C6 1.404(3) . ?
C7 C33 1.441(3) . ?
C54 C53 1.389(3) . ?
C27 C29 1.536(3) . ?
C27 C28 1.528(4) . ?
C9 C8 1.388(3) . ?
C12 C11 1.472(2) . ?
C12 C17 1.398(3) . ?
C12 C13 1.402(3) . ?
C73 C75 1.532(3) . ?
C73 C74 1.533(3) . ?
C68 C69 1.534(3) . ?
C68 C76 1.527(3) . ?
C34 C33 1.201(3) . ?
C48 C47 1.494(3) . ?
C11 C10 1.488(3) . ?
C2 C10 1.355(3) . ?
C17 C16 1.386(3) . ?
C15 C16 1.391(3) . ?
C62 C65 1.433(3) . ?
C62 C63 1.402(3) . ?
C6 C5 1.391(3) . ?
C13 C32 1.506(3) . ?
C60 C78 1.504(3) . ?
C70 C72 1.531(3) . ?
C70 C71 1.539(3) . ?
C5 C46 1.505(3) . ?
C22 C23 1.531(4) . ?
C22 C30 1.527(5) . ?
C24 C26 1.524(3) . ?
C24 C25 1.540(3) . ?
C82 C83 1.533(3) . ?
C82 C90 1.530(3) . ?
C36 C37 1.520(4) . ?
C36 C44 1.533(3) . ?
C38 C40 1.529(3) . ?
C38 C39 1.540(4) . ?
C84 C86 1.524(3) . ?
C84 C85 1.537(4) . ?

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
C2 S1 C9 90.91(9) . . ?
C57 S56 C64 90.86(9) . . ?
C10 S18 C17 90.79(9) . . ?
C47 S55 C54 90.66(9) . . ?
C66 Si67 C73 108.19(9) . . ?
C66 Si67 C68 105.86(9) . . ?
C66 Si67 C70 104.58(10) . . ?
C73 Si67 C70 117.97(10) . . ?
C68 Si67 C73 108.92(10) . . ?
C68 Si67 C70 110.56(9) . . ?
C20 Si21 C27 107.59(11) . . ?
C20 Si21 C22 107.49(10) . . ?
C20 Si21 C24 104.82(9) . . ?
C22 Si21 C27 110.41(12) . . ?
C22 Si21 C24 109.26(13) . . ?
C24 Si21 C27 116.75(10) . . ?
C41 Si35 C36 108.80(9) . . ?
C41 Si35 C38 110.33(11) . . ?
C34 Si35 C41 106.19(9) . . ?
C34 Si35 C36 107.93(11) . . ?
C34 Si35 C38 105.50(10) . . ?
C38 Si35 C36 117.47(10) . . ?
C87 Si81 C82 109.82(10) . . ?
C80 Si81 C87 106.13(10) . . ?
C80 Si81 C82 107.68(10) . . ?
C80 Si81 C84 105.05(10) . . ?
C84 Si81 C87 110.20(11) . . ?
C84 Si81 C82 117.26(11) . . ?
C51 C52 C79 118.84(19) . . ?
C53 C52 C51 120.69(17) . . ?
C53 C52 C79 120.08(17) . . ?
O77 C58 C57 121.72(16) . . ?
O77 C58 C59 128.31(18) . . ?
C59 C58 C57 109.98(15) . . ?
C50 C51 C52 121.60(18) . . ?
C50 C49 C48 127.18(17) . . ?
C54 C49 C50 121.09(17) . . ?
C54 C49 C48 111.59(17) . . ?
C80 C79 C52 174.1(2) . . ?
C51 C50 C49 117.17(17) . . ?
C51 C50 C92 120.49(18) . . ?
C49 C50 C92 122.29(17) . . ?
C58 C57 S56 112.24(13) . . ?
C47 C57 S56 124.99(15) . . ?
C47 C57 C58 122.76(16) . . ?
C60 C61 C62 122.07(17) . . ?
C9 C4 C3 111.65(17) . . ?
C9 C4 C5 120.74(17) . . ?
C5 C4 C3 127.62(17) . . ?
O45 C3 C4 128.28(19) . . ?
O45 C3 C2 121.54(17) . . ?
C4 C3 C2 110.18(16) . . ?
C65 C66 Si67 172.62(18) . . ?
C43 C41 Si35 111.91(13) . . ?
C42 C41 Si35 111.40(17) . . ?
C42 C41 C43 109.87(18) . . ?
C89 C87 Si81 111.37(17) . . ?
C89 C87 C88 111.2(2) . . ?
C88 C87 Si81 111.64(15) . . ?
C20 C19 C15 173.9(2) . . ?
C59 C64 S56 114.89(13) . . ?
C63 C64 S56 122.81(14) . . ?
C63 C64 C59 122.30(17) . . ?
C13 C14 C15 121.68(18) . . ?
C64 C59 C58 111.94(16) . . ?
C64 C59 C60 120.68(16) . . ?
C60 C59 C58 127.38(17) . . ?
C8 C7 C6 120.47(17) . . ?
C8 C7 C33 120.16(18) . . ?
C6 C7 C33 119.30(19) . . ?
C49 C54 S55 115.09(14) . . ?
C53 C54 S55 123.03(14) . . ?
C53 C54 C49 121.76(18) . . ?
C29 C27 Si21 112.8(2) . . ?
C28 C27 Si21 115.36(17) . . ?
C28 C27 C29 110.4(2) . . ?
C4 C9 S1 114.85(14) . . ?
C8 C9 S1 123.53(15) . . ?
C8 C9 C4 121.60(18) . . ?
C17 C12 C11 111.46(17) . . ?
C17 C12 C13 120.78(16) . . ?
C13 C12 C11 127.60(17) . . ?
C75 C73 Si67 113.26(15) . . ?
C75 C73 C74 110.96(18) . . ?
C74 C73 Si67 115.11(18) . . ?
C69 C68 Si67 111.39(16) . . ?
C76 C68 Si67 111.45(13) . . ?
C76 C68 C69 110.03(18) . . ?
C33 C34 Si35 172.9(2) . . ?
C79 C80 Si81 171.8(2) . . ?
O91 C48 C49 128.08(18) . . ?
O91 C48 C47 121.77(17) . . ?
C49 C48 C47 110.13(15) . . ?
C54 C53 C52 117.54(17) . . ?
O31 C11 C12 127.75(18) . . ?
O31 C11 C10 121.99(17) . . ?
C12 C11 C10 110.23(16) . . ?
C3 C2 S1 112.32(13) . . ?
C10 C2 S1 124.69(15) . . ?
C10 C2 C3 122.99(17) . . ?
C12 C17 S18 114.91(13) . . ?
C16 C17 S18 123.46(15) . . ?
C16 C17 C12 121.50(18) . . ?
C14 C15 C19 119.13(17) . . ?
C16 C15 C19 120.13(18) . . ?
C16 C15 C14 120.43(16) . . ?
C9 C8 C7 118.01(17) . . ?
C61 C62 C65 119.58(17) . . ?
C63 C62 C61 120.24(17) . . ?
C63 C62 C65 120.13(17) . . ?
C66 C65 C62 177.4(2) . . ?
C57 C47 S55 125.16(15) . . ?
C57 C47 C48 122.44(16) . . ?
C48 C47 S55 112.39(13) . . ?
C5 C6 C7 121.80(19) . . ?
C17 C16 C15 118.05(17) . . ?
C14 C13 C12 117.41(17) . . ?
C14 C13 C32 120.54(17) . . ?
C12 C13 C32 122.01(16) . . ?
C61 C60 C59 117.11(17) . . ?
C61 C60 C78 120.92(17) . . ?
C59 C60 C78 121.97(17) . . ?
C11 C10 S18 112.47(13) . . ?
C2 C10 S18 124.66(15) . . ?
C2 C10 C11 122.87(17) . . ?
C72 C70 Si67 114.01(16) . . ?
C72 C70 C71 111.10(19) . . ?
C71 C70 Si67 113.76(18) . . ?
C34 C33 C7 177.2(3) . . ?
C64 C63 C62 117.58(17) . . ?
C19 C20 Si21 171.7(2) . . ?
C4 C5 C46 121.85(17) . . ?
C6 C5 C4 117.37(18) . . ?
C6 C5 C46 120.76(19) . . ?
C23 C22 Si21 111.8(2) . . ?
C30 C22 Si21 112.41(18) . . ?
C30 C22 C23 110.4(2) . . ?
C26 C24 Si21 112.40(18) . . ?
C26 C24 C25 110.31(19) . . ?
C25 C24 Si21 114.75(16) . . ?
C83 C82 Si81 114.47(15) . . ?
C90 C82 Si81 112.99(17) . . ?
C90 C82 C83 110.3(2) . . ?
C37 C36 Si35 115.33(16) . . ?
C37 C36 C44 111.3(2) . . ?
C44 C36 Si35 112.6(2) . . ?
C40 C38 Si35 113.8(2) . . ?
C40 C38 C39 111.0(2) . . ?
C39 C38 Si35 114.07(16) . . ?
C86 C84 Si81 112.72(19) . . ?
C86 C84 C85 110.5(2) . . ?
C85 C84 Si81 114.47(17) . . ?

_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 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.722
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
####################################################################### 
# 
# 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_20210721-gyp-olith_auto
_database_code_depnum_ccdc_archive 'CCDC 2106265'
loop_
_audit_author_name
_audit_author_address
'Yunpeng Gao'
;Hokkaido University
Japan
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-08-28
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
5,5''''-bis((triisopropylsilyl)ethynyl)-2,2':5',2'':5'',2''':5''',2''''-quinquethiophene
_chemical_formula_moiety         'C42 H52 S5 Si2'
_chemical_formula_sum            'C42 H52 S5 Si2'
_chemical_formula_weight         773.31
_chemical_melting_point          414-416
_chemical_oxdiff_formula         'C H Si S'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.5034(4)
_cell_length_b                   9.23520(10)
_cell_length_c                   23.1512(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9160(10)
_cell_angle_gamma                90
_cell_volume                     8384.60(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12050
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9840
_cell_measurement_theta_min      3.8520
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    3.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19756
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.553
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -132.00 -94.00   0.50    0.50    --  -42.99   0.00-180.00   76
  2  ω    -68.00 -35.00   0.50    0.50    --  -42.99  46.00 120.00   66
  3  ω   -131.00 -36.00   0.50    0.50    --  -42.99  55.00-120.00  190
  4  ω    -44.00  -1.00   0.50    0.50    --  -42.99   0.00-180.00   86
  5  ω     13.00  40.00   0.50    0.50    --  -42.99  46.00 120.00   54
  6  ω   -131.00 -71.00   0.50    0.50    --  -42.99  46.00 120.00  120
  7  ω   -199.00 -21.00   0.50    0.50    -- -110.00  54.00-104.32  356
  8  ω   -189.00 -90.00   0.50    0.50    -- -110.00  37.00-120.00  198
  9  ω   -166.00 -41.00   0.50    0.50    -- -110.00   9.00  30.00  250
 10  ω    -73.00 -28.00   0.50    0.50    -- -110.00  37.00 -90.00   90
 11  ω   -136.00-111.00   0.50    0.50    -- -110.00  37.00 -90.00   50
 12  ω    -54.00 -29.00   0.50    0.50    -- -110.00  52.00 -54.97   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020756000
_diffrn_orient_matrix_UB_12      -0.1581773000
_diffrn_orient_matrix_UB_13      -0.0205274000
_diffrn_orient_matrix_UB_21      0.0375257000
_diffrn_orient_matrix_UB_22      0.0233756000
_diffrn_orient_matrix_UB_23      -0.0097474000
_diffrn_orient_matrix_UB_31      0.0114827000
_diffrn_orient_matrix_UB_32      -0.0476189000
_diffrn_orient_matrix_UB_33      0.0630236000
_diffrn_oxdiff_digest_frames     
;
01b80102c8c2a61cccf3a044fa235c967800032dc52
;
_diffrn_oxdiff_digest_hkl        
;
01cfce2a46d69dd1843f06b132d8e44c557bb2
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7672
_reflns_number_total             8430
_reflns_odcompleteness_completeness 99.26
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_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         0.337
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.000039(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+4.9506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H49A,H49B,H49C} of C49
 At 1.5 times of:
  {H48A,H48B,H48C} of C48, {H42A,H42B,H42C} of C42, {H47A,H47B,H47C} of C47,
  {H31A,H31B,H31C} of C31, {H25A,H25B,H25C} of C25, {H45A,H45B,H45C} of C45,
  {H44A,H44B,H44C} of C44, {H28A,H28B,H28C} of C28, {H27A,H27B,H27C} of C27,
  {H32A,H32B,H32C} of C32, {H30A,H30B,H30C} of C30
2.a Ternary CH refined with riding coordinates:
 C46(H46), C41(H41), C29(H29), C24(H24), C43(H43), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C18(H18), C35(H35), C3(H3), C9(H9), C8(H8), C13(H13),
 C36(H36), C19(H19)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C31(H31A,H31B,
 H31C), C49(H49A,H49B,H49C), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C44(H44A,
 H44B,H44C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C),
 C30(H30A,H30B,H30C)
;
_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
S6 S 0.75684(2) 0.31303(4) 0.37001(2) 0.02585(10) Uani 1 1 d . . . . .
S1 S 0.76321(2) 0.53289(4) 0.53904(2) 0.02643(10) Uani 1 1 d . . . . .
S16 S 0.66006(2) 0.47138(4) 0.07210(2) 0.02922(10) Uani 1 1 d . . . . .
S11 S 0.69610(2) 0.44114(4) 0.20872(2) 0.03027(10) Uani 1 1 d . . . . .
S33 S 0.84350(2) 0.44208(5) 0.68119(2) 0.03063(10) Uani 1 1 d . . . . .
Si40 Si 0.92101(2) 0.51171(5) 0.88998(2) 0.02504(10) Uani 1 1 d . . . . .
Si23 Si 0.57344(2) 0.54569(5) -0.14036(2) 0.02670(11) Uani 1 1 d . . . . .
C10 C 0.74875(4) 0.42695(17) 0.42628(7) 0.0259(3) Uani 1 1 d . . . . .
C5 C 0.79675(4) 0.45568(16) 0.58382(7) 0.0248(3) Uani 1 1 d . . . . .
C34 C 0.80714(4) 0.51078(17) 0.64214(6) 0.0248(3) Uani 1 1 d . . . . .
C15 C 0.69731(4) 0.30407(16) 0.15797(6) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.76915(4) 0.41524(17) 0.48251(6) 0.0248(3) Uani 1 1 d . . . . .
C7 C 0.72457(4) 0.39078(17) 0.32270(7) 0.0268(3) Uani 1 1 d . . . . .
C17 C 0.68208(3) 0.31848(16) 0.09777(6) 0.0249(3) Uani 1 1 d . . . . .
C14 C 0.71375(4) 0.18460(17) 0.18279(7) 0.0280(3) Uani 1 1 d . . . . .
H14 H 0.717059 0.098097 0.161985 0.034 Uiso 1 1 calc R . . . .
C38 C 0.86506(4) 0.54888(18) 0.78794(7) 0.0300(3) Uani 1 1 d . . . . .
C4 C 0.81098(4) 0.34389(17) 0.55623(7) 0.0276(3) Uani 1 1 d . . . . .
H4 H 0.829477 0.287402 0.573959 0.033 Uiso 1 1 calc R . . . .
C39 C 0.88826(4) 0.53715(18) 0.82707(7) 0.0317(3) Uani 1 1 d . . . . .
C18 C 0.68204(4) 0.21626(18) 0.05481(7) 0.0304(3) Uani 1 1 d . . . . .
H18 H 0.693089 0.125107 0.060413 0.036 Uiso 1 1 calc R . . . .
C12 C 0.71750(4) 0.33608(17) 0.26360(6) 0.0258(3) Uani 1 1 d . . . . .
C22 C 0.60727(4) 0.51088(19) -0.07959(7) 0.0318(3) Uani 1 1 d . . . . .
C21 C 0.62779(4) 0.46451(18) -0.04096(7) 0.0305(3) Uani 1 1 d . . . . .
C37 C 0.83957(4) 0.55560(17) 0.73928(7) 0.0280(3) Uani 1 1 d . . . . .
C35 C 0.79273(4) 0.61551(17) 0.67336(7) 0.0291(3) Uani 1 1 d . . . . .
H35 H 0.772415 0.665765 0.659285 0.035 Uiso 1 1 calc R . . . .
C3 C 0.79541(4) 0.32102(17) 0.49889(7) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.802414 0.247738 0.474084 0.033 Uiso 1 1 calc R . . . .
C20 C 0.64995(4) 0.39603(18) 0.00357(6) 0.0280(3) Uani 1 1 d . . . . .
C46 C 0.91312(4) 0.65804(18) 0.94318(7) 0.0311(3) Uani 1 1 d . . . . .
H46 H 0.929868 0.644839 0.978764 0.037 Uiso 1 1 calc R . . . .
C9 C 0.72276(4) 0.52110(18) 0.40833(7) 0.0310(3) Uani 1 1 d . . . . .
H9 H 0.714742 0.592777 0.432799 0.037 Uiso 1 1 calc R . . . .
C8 C 0.70916(4) 0.50032(19) 0.34962(7) 0.0314(3) Uani 1 1 d . . . . .
H8 H 0.691051 0.556954 0.330645 0.038 Uiso 1 1 calc R . . . .
C13 C 0.72525(4) 0.20337(17) 0.24242(7) 0.0272(3) Uani 1 1 d . . . . .
H13 H 0.737232 0.130727 0.265664 0.033 Uiso 1 1 calc R . . . .
C36 C 0.81121(4) 0.64113(18) 0.72873(7) 0.0305(3) Uani 1 1 d . . . . .
H36 H 0.804628 0.710249 0.755643 0.037 Uiso 1 1 calc R . . . .
C41 C 0.96493(4) 0.52333(19) 0.86535(7) 0.0332(3) Uani 1 1 d . . . . .
H41 H 0.970417 0.424495 0.851477 0.040 Uiso 1 1 calc R . . . .
C19 C 0.66391(4) 0.26020(19) 0.00144(7) 0.0315(3) Uani 1 1 d . . . . .
H19 H 0.661597 0.201690 -0.032555 0.038 Uiso 1 1 calc R . . . .
C29 C 0.57880(4) 0.73653(19) -0.16580(8) 0.0352(4) Uani 1 1 d . . . . .
H29 H 0.601838 0.739545 -0.179533 0.042 Uiso 1 1 calc R . . . .
C24 C 0.53129(4) 0.50459(19) -0.11326(8) 0.0348(4) Uani 1 1 d . . . . .
H24 H 0.532678 0.402389 -0.098898 0.042 Uiso 1 1 calc R . . . .
C43 C 0.91282(4) 0.32721(19) 0.91962(8) 0.0351(4) Uani 1 1 d . . . . .
H43 H 0.888474 0.326385 0.927450 0.042 Uiso 1 1 calc R . . . .
C48 C 0.91814(5) 0.81022(19) 0.91939(8) 0.0399(4) Uani 1 1 d . . . . .
H48A H 0.941952 0.822401 0.912398 0.060 Uiso 1 1 calc GR . . . .
H48B H 0.912488 0.882371 0.947756 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.903195 0.823282 0.882799 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.58096(4) 0.4104(2) -0.19868(8) 0.0371(4) Uani 1 1 d . . . . .
H26 H 0.560949 0.415382 -0.229482 0.045 Uiso 1 1 calc R . . . .
C42 C 0.99240(4) 0.5603(2) 0.91576(9) 0.0438(4) Uani 1 1 d . . . . .
H42A H 0.987704 0.655851 0.931388 0.066 Uiso 1 1 calc GR . . . .
H42B H 1.014814 0.561328 0.901636 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.992252 0.487331 0.946461 0.066 Uiso 1 1 calc GR . . . .
C47 C 0.87706(5) 0.6439(2) 0.96136(8) 0.0423(4) Uani 1 1 d . . . . .
H47A H 0.860200 0.647760 0.926692 0.063 Uiso 1 1 calc GR . . . .
H47B H 0.872962 0.723665 0.987573 0.063 Uiso 1 1 calc GR . . . .
H47C H 0.875062 0.551405 0.981390 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.57981(6) 0.8505(2) -0.11777(10) 0.0495(5) Uani 1 1 d . . . . .
H31A H 0.557115 0.859836 -0.105135 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.586783 0.943781 -0.132675 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.596197 0.820847 -0.084707 0.074 Uiso 1 1 calc GR . . . .
C49 C 0.96750(5) 0.6265(2) 0.81477(8) 0.0461(5) Uani 1 1 d . . . . .
H49A H 0.951278 0.596911 0.781470 0.055 Uiso 1 1 calc GR . . . .
H49B H 0.990700 0.623760 0.803864 0.055 Uiso 1 1 calc GR . . . .
H49C H 0.962160 0.725073 0.826423 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.50163(5) 0.5105(3) -0.16164(10) 0.0563(6) Uani 1 1 d . . . . .
H25A H 0.499110 0.609487 -0.176806 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.480617 0.481264 -0.146243 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.506062 0.444573 -0.193037 0.084 Uiso 1 1 calc GR . . . .
C45 C 0.93439(5) 0.2943(3) 0.97771(10) 0.0575(6) Uani 1 1 d . . . . .
H45A H 0.958507 0.289049 0.971757 0.086 Uiso 1 1 calc GR . . . .
H45B H 0.927257 0.201495 0.992838 0.086 Uiso 1 1 calc GR . . . .
H45C H 0.931202 0.371316 1.005670 0.086 Uiso 1 1 calc GR . . . .
C44 C 0.91625(6) 0.2089(2) 0.87456(11) 0.0583(6) Uani 1 1 d . . . . .
H44A H 0.900800 0.229769 0.839166 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.910340 0.115053 0.890351 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.939791 0.206136 0.865266 0.087 Uiso 1 1 calc GR . . . .
C28 C 0.58265(6) 0.2556(2) -0.17424(10) 0.0549(5) Uani 1 1 d . . . . .
H28A H 0.601273 0.248712 -0.142317 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.586748 0.187410 -0.205092 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.561020 0.231849 -0.159736 0.082 Uiso 1 1 calc GR . . . .
C32 C 0.52343(6) 0.5982(3) -0.06216(10) 0.0583(6) Uani 1 1 d . . . . .
H32A H 0.542136 0.590322 -0.030427 0.087 Uiso 1 1 calc GR . . . .
H32B H 0.502194 0.565035 -0.048575 0.087 Uiso 1 1 calc GR . . . .
H32C H 0.520922 0.699413 -0.074702 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.61293(6) 0.4445(3) -0.22769(10) 0.0563(6) Uani 1 1 d . . . . .
H27A H 0.610704 0.540954 -0.245431 0.084 Uiso 1 1 calc GR . . . .
H27B H 0.615509 0.372163 -0.257801 0.084 Uiso 1 1 calc GR . . . .
H27C H 0.633011 0.442338 -0.198386 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.55375(8) 0.7800(3) -0.21831(12) 0.0833(10) Uani 1 1 d . . . . .
H30A H 0.552763 0.703504 -0.247806 0.125 Uiso 1 1 calc GR . . . .
H30B H 0.561354 0.870502 -0.234697 0.125 Uiso 1 1 calc GR . . . .
H30C H 0.531057 0.793856 -0.206142 0.125 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
S6 C10 1.7337(16) . ?
S6 C7 1.7331(15) . ?
S1 C5 1.7343(15) . ?
S1 C2 1.7384(15) . ?
S16 C17 1.7261(15) . ?
S16 C20 1.7344(16) . ?
S11 C15 1.7317(15) . ?
S11 C12 1.7354(15) . ?
S33 C34 1.7235(15) . ?
S33 C37 1.7268(16) . ?
Si40 C39 1.8430(17) . ?
Si40 C46 1.8795(17) . ?
Si40 C41 1.8937(17) . ?
Si40 C43 1.8794(18) . ?
Si23 C22 1.8482(17) . ?
Si23 C29 1.8783(18) . ?
Si23 C24 1.8871(17) . ?
Si23 C26 1.8889(18) . ?
C10 C2 1.450(2) . ?
C10 C9 1.371(2) . ?
C5 C34 1.455(2) . ?
C5 C4 1.370(2) . ?
C34 C35 1.372(2) . ?
C15 C17 1.456(2) . ?
C15 C14 1.371(2) . ?
C2 C3 1.372(2) . ?
C7 C12 1.454(2) . ?
C7 C8 1.369(2) . ?
C17 C18 1.371(2) . ?
C14 C13 1.411(2) . ?
C38 C39 1.213(2) . ?
C38 C37 1.419(2) . ?
C4 C3 1.410(2) . ?
C18 C19 1.411(2) . ?
C12 C13 1.368(2) . ?
C22 C21 1.211(2) . ?
C21 C20 1.418(2) . ?
C37 C36 1.369(2) . ?
C35 C36 1.417(2) . ?
C20 C19 1.374(2) . ?
C46 C48 1.531(2) . ?
C46 C47 1.539(2) . ?
C9 C8 1.413(2) . ?
C41 C42 1.533(2) . ?
C41 C49 1.522(2) . ?
C29 C31 1.528(3) . ?
C29 C30 1.526(3) . ?
C24 C25 1.521(3) . ?
C24 C32 1.527(3) . ?
C43 C45 1.533(3) . ?
C43 C44 1.527(3) . ?
C26 C28 1.537(3) . ?
C26 C27 1.533(3) . ?

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
C7 S6 C10 92.03(7) . . ?
C5 S1 C2 91.75(7) . . ?
C17 S16 C20 92.16(7) . . ?
C15 S11 C12 92.14(7) . . ?
C34 S33 C37 92.16(7) . . ?
C39 Si40 C46 105.68(7) . . ?
C39 Si40 C41 109.65(8) . . ?
C39 Si40 C43 105.60(8) . . ?
C46 Si40 C41 112.75(8) . . ?
C43 Si40 C46 111.30(8) . . ?
C43 Si40 C41 111.44(8) . . ?
C22 Si23 C29 107.66(8) . . ?
C22 Si23 C24 107.33(8) . . ?
C22 Si23 C26 105.51(8) . . ?
C29 Si23 C24 115.49(8) . . ?
C29 Si23 C26 111.28(8) . . ?
C24 Si23 C26 109.02(8) . . ?
C2 C10 S6 119.77(12) . . ?
C9 C10 S6 110.87(12) . . ?
C9 C10 C2 129.35(15) . . ?
C34 C5 S1 121.39(12) . . ?
C4 C5 S1 110.97(11) . . ?
C4 C5 C34 127.63(14) . . ?
C5 C34 S33 118.83(11) . . ?
C35 C34 S33 110.84(11) . . ?
C35 C34 C5 130.32(14) . . ?
C17 C15 S11 122.73(11) . . ?
C14 C15 S11 110.75(11) . . ?
C14 C15 C17 126.51(14) . . ?
C10 C2 S1 121.23(12) . . ?
C3 C2 S1 110.76(11) . . ?
C3 C2 C10 127.97(14) . . ?
C12 C7 S6 119.62(12) . . ?
C8 C7 S6 110.61(11) . . ?
C8 C7 C12 129.77(14) . . ?
C15 C17 S16 122.51(11) . . ?
C18 C17 S16 110.91(11) . . ?
C18 C17 C15 126.56(14) . . ?
C15 C14 C13 113.05(14) . . ?
C39 C38 C37 175.23(18) . . ?
C5 C4 C3 113.27(14) . . ?
C38 C39 Si40 175.29(16) . . ?
C17 C18 C19 113.17(14) . . ?
C7 C12 S11 121.08(12) . . ?
C13 C12 S11 110.40(11) . . ?
C13 C12 C7 128.51(14) . . ?
C21 C22 Si23 169.20(16) . . ?
C22 C21 C20 173.93(18) . . ?
C38 C37 S33 118.04(12) . . ?
C36 C37 S33 111.09(12) . . ?
C36 C37 C38 130.87(15) . . ?
C34 C35 C36 113.15(14) . . ?
C2 C3 C4 113.24(14) . . ?
C21 C20 S16 122.68(13) . . ?
C19 C20 S16 110.49(12) . . ?
C19 C20 C21 126.62(15) . . ?
C48 C46 Si40 112.67(11) . . ?
C48 C46 C47 109.90(15) . . ?
C47 C46 Si40 110.51(12) . . ?
C10 C9 C8 112.91(15) . . ?
C7 C8 C9 113.56(14) . . ?
C12 C13 C14 113.65(14) . . ?
C37 C36 C35 112.76(14) . . ?
C42 C41 Si40 111.94(12) . . ?
C49 C41 Si40 114.54(13) . . ?
C49 C41 C42 109.85(15) . . ?
C20 C19 C18 113.26(14) . . ?
C31 C29 Si23 114.34(12) . . ?
C30 C29 Si23 114.19(14) . . ?
C30 C29 C31 110.88(19) . . ?
C25 C24 Si23 112.33(13) . . ?
C25 C24 C32 109.85(17) . . ?
C32 C24 Si23 114.43(13) . . ?
C45 C43 Si40 113.46(13) . . ?
C44 C43 Si40 111.45(13) . . ?
C44 C43 C45 111.82(18) . . ?
C28 C26 Si23 110.85(13) . . ?
C27 C26 Si23 112.72(14) . . ?
C27 C26 C28 110.55(17) . . ?

_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 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/chloroform'
