#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:07:57 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060719.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060719
loop_
_publ_author_name
'Obayashi, Kotaro'
'Higashino, Taiki'
'Imato, Keiichi'
'Ooyama, Yousuke'
_publ_section_title
;
 Synthesis, photophysical and electrochemical properties of
 1,1′,3,3′-tetrasubstituted-4,4′-bibenzo[c]thiophene
 derivatives with different substituents on the thiophene rings
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13258
_journal_page_last               13261
_journal_paper_doi               10.1039/D1NJ02498A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C40 H66 S2 Si4'
_chemical_formula_weight         723.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc27051h
_audit_update_record
;
2021-01-13 deposited with the CCDC.	2021-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                72.5230(10)
_cell_angle_beta                 89.9300(10)
_cell_angle_gamma                81.0900(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5572(9)
_cell_length_b                   13.6372(16)
_cell_length_c                   22.295(3)
_cell_measurement_reflns_used    10428
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.7567
_cell_measurement_theta_min      2.0866
_cell_volume                     2162.7(5)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25883
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0449
_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)+(0.0439P)²+0.9078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                7519
_reflns_number_total             10234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02498a2.cif
_cod_data_source_block           20201126BBTSi4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060719--7060720.cif.
;
_cod_original_cell_volume        2162.7(4)
_cod_database_code               7060719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2978(3) 1.00893(15) 0.65089(9) 0.0169(4) Uani d . . . 1 . .
C C2 0.2230(3) 0.91835(14) 0.67594(9) 0.0148(4) Uani d . . . 1 . .
C C3 0.0592(3) 0.89860(15) 0.65391(9) 0.0186(4) Uani d . . . 1 . .
H H3 -0.008465 0.949067 0.619336 0.022 Uiso calc U . R 1 . .
C C4 -0.0003(3) 0.80734(15) 0.68246(10) 0.0193(4) Uani d . . . 1 . .
H H4 -0.112755 0.79579 0.669368 0.023 Uiso calc U . R 1 . .
C C5 0.1054(3) 0.72952(15) 0.73170(9) 0.0166(4) Uani d . . . 1 . .
H H5 0.06196 0.665972 0.750323 0.02 Uiso calc U . R 1 . .
C C6 0.2680(2) 0.74179(14) 0.75377(9) 0.0141(4) Uani d . . . 1 . .
C C7 0.3278(2) 0.84151(15) 0.72837(9) 0.0144(4) Uani d . . . 1 . .
C C8 0.4799(3) 0.87660(15) 0.74629(9) 0.0163(4) Uani d . . . 1 . .
C C9 0.4224(3) 1.19916(17) 0.56613(10) 0.0277(5) Uani d . . . 1 . .
H H9A 0.469569 1.21068 0.603941 0.041 Uiso calc U . R 1 . .
H H9B 0.387536 1.266303 0.533605 0.041 Uiso calc U . R 1 . .
H H9C 0.514947 1.155485 0.550507 0.041 Uiso calc U . R 1 . .
C C10 0.1430(4) 1.10302(19) 0.51444(11) 0.0369(6) Uani d . . . 1 . .
H H10A 0.228637 1.046925 0.50664 0.055 Uiso calc U . R 1 . .
H H10B 0.133786 1.165559 0.477894 0.055 Uiso calc U . R 1 . .
H H10C 0.025154 1.081175 0.521463 0.055 Uiso calc U . R 1 . .
C C11 0.0403(3) 1.21920(16) 0.61343(11) 0.0252(5) Uani d . . . 1 . .
C C12 -0.0241(5) 1.3187(2) 0.55916(14) 0.0663(10) Uani d . . . 1 . .
H H12A -0.115003 1.364577 0.573916 0.099 Uiso calc U . R 1 . .
H H12B -0.076234 1.30049 0.524512 0.099 Uiso calc U . R 1 . .
H H12C 0.077656 1.354731 0.544401 0.099 Uiso calc U . R 1 . .
C C13 -0.1176(3) 1.1626(2) 0.63665(18) 0.0606(10) Uani d . . . 1 . .
H H13A -0.076637 1.100523 0.672352 0.091 Uiso calc U . R 1 . .
H H13B -0.166714 1.141746 0.602532 0.091 Uiso calc U . R 1 . .
H H13C -0.210677 1.209122 0.649962 0.091 Uiso calc U . R 1 . .
C C14 0.1140(4) 1.2502(2) 0.66756(13) 0.0430(7) Uani d . . . 1 . .
H H14A 0.018703 1.294206 0.681813 0.064 Uiso calc U . R 1 . .
H H14B 0.212988 1.288802 0.653184 0.064 Uiso calc U . R 1 . .
H H14C 0.157595 1.187367 0.702457 0.064 Uiso calc U . R 1 . .
C C15 0.8102(3) 0.93557(17) 0.79610(10) 0.0221(4) Uani d . . . 1 . .
H H15A 0.883441 0.930003 0.833577 0.033 Uiso calc U . R 1 . .
H H15B 0.759312 1.008762 0.775607 0.033 Uiso calc U . R 1 . .
H H15C 0.88508 0.908778 0.766759 0.033 Uiso calc U . R 1 . .
C C16 0.7345(3) 0.72270(16) 0.86250(10) 0.0214(4) Uani d . . . 1 . .
H H16A 0.791527 0.689679 0.832368 0.032 Uiso calc U . R 1 . .
H H16B 0.644556 0.682323 0.884601 0.032 Uiso calc U . R 1 . .
H H16C 0.825628 0.725048 0.893054 0.032 Uiso calc U . R 1 . .
C C17 0.4782(3) 0.91444(16) 0.87482(10) 0.0212(4) Uani d . . . 1 . .
C C18 0.4085(3) 1.03074(18) 0.84319(11) 0.0349(6) Uani d . . . 1 . .
H H18A 0.329783 1.039036 0.80651 0.052 Uiso calc U . R 1 . .
H H18B 0.510087 1.067565 0.829663 0.052 Uiso calc U . R 1 . .
H H18C 0.341185 1.059788 0.87323 0.052 Uiso calc U . R 1 . .
C C19 0.3172(3) 0.8576(2) 0.89391(11) 0.0318(5) Uani d . . . 1 . .
H H19A 0.245929 0.88753 0.922786 0.048 Uiso calc U . R 1 . .
H H19B 0.360105 0.783448 0.914869 0.048 Uiso calc U . R 1 . .
H H19C 0.242801 0.865433 0.856274 0.048 Uiso calc U . R 1 . .
C C20 0.5909(3) 0.90259(19) 0.93483(10) 0.0296(5) Uani d . . . 1 . .
H H20A 0.517242 0.933003 0.962992 0.044 Uiso calc U . R 1 . .
H H20B 0.694282 0.938704 0.923461 0.044 Uiso calc U . R 1 . .
H H20C 0.633021 0.828522 0.956226 0.044 Uiso calc U . R 1 . .
C C21 0.7856(3) 0.45755(14) 0.83761(9) 0.0154(4) Uani d . . . 1 . .
C C22 0.6201(3) 0.50844(14) 0.84969(9) 0.0152(4) Uani d . . . 1 . .
C C23 0.5379(3) 0.48682(15) 0.90894(9) 0.0186(4) Uani d . . . 1 . .
H H23 0.595579 0.433466 0.944437 0.022 Uiso calc U . R 1 . .
C C24 0.3774(3) 0.54262(16) 0.91436(10) 0.0206(4) Uani d . . . 1 . .
H H24 0.320102 0.526221 0.953276 0.025 Uiso calc U . R 1 . .
C C25 0.2940(3) 0.62563(15) 0.86216(9) 0.0186(4) Uani d . . . 1 . .
H H25 0.18303 0.664707 0.867587 0.022 Uiso calc U . R 1 . .
C C26 0.3674(3) 0.65165(14) 0.80421(9) 0.0147(4) Uani d . . . 1 . .
C C27 0.5311(2) 0.58865(14) 0.79487(9) 0.0135(4) Uani d . . . 1 . .
C C28 0.6243(2) 0.59329(14) 0.73943(9) 0.0143(4) Uani d . . . 1 . .
C C29 1.1730(3) 0.35557(18) 0.84922(11) 0.0283(5) Uani d . . . 1 . .
H H29A 1.157061 0.351689 0.806427 0.042 Uiso calc U . R 1 . .
H H29B 1.262612 0.296902 0.873202 0.042 Uiso calc U . R 1 . .
H H29C 1.213828 0.421189 0.84735 0.042 Uiso calc U . R 1 . .
C C30 0.9817(3) 0.36794(19) 0.96783(10) 0.0306(5) Uani d . . . 1 . .
H H30A 0.975166 0.442264 0.963018 0.046 Uiso calc U . R 1 . .
H H30B 1.098122 0.330112 0.987739 0.046 Uiso calc U . R 1 . .
H H30C 0.885593 0.340989 0.994226 0.046 Uiso calc U . R 1 . .
C C31 0.8804(3) 0.22064(15) 0.89583(10) 0.0222(5) Uani d . . . 1 . .
C C32 0.6854(3) 0.22208(18) 0.91562(12) 0.0325(6) Uani d . . . 1 . .
H H32A 0.606395 0.276099 0.88347 0.049 Uiso calc U . R 1 . .
H H32B 0.674831 0.237036 0.955932 0.049 Uiso calc U . R 1 . .
H H32C 0.650531 0.154039 0.920096 0.049 Uiso calc U . R 1 . .
C C33 1.0015(3) 0.13336(17) 0.94573(11) 0.0356(6) Uani d . . . 1 . .
H H33A 0.98435 0.143708 0.987116 0.053 Uiso calc U . R 1 . .
H H33B 1.127152 0.134928 0.935159 0.053 Uiso calc U . R 1 . .
H H33C 0.970242 0.065792 0.946731 0.053 Uiso calc U . R 1 . .
C C34 0.8942(3) 0.19823(18) 0.83231(11) 0.0313(5) Uani d . . . 1 . .
H H34A 0.854229 0.131672 0.836182 0.047 Uiso calc U . R 1 . .
H H34B 1.018991 0.194604 0.819992 0.047 Uiso calc U . R 1 . .
H H34C 0.818191 0.254127 0.800229 0.047 Uiso calc U . R 1 . .
C C35 0.7899(3) 0.61036(17) 0.61373(10) 0.0227(5) Uani d . . . 1 . .
H H35A 0.767681 0.627656 0.568158 0.034 Uiso calc U . R 1 . .
H H35B 0.852391 0.538462 0.630376 0.034 Uiso calc U . R 1 . .
H H35C 0.864196 0.657824 0.622456 0.034 Uiso calc U . R 1 . .
C C36 0.4496(3) 0.75620(17) 0.61042(9) 0.0261(5) Uani d . . . 1 . .
H H36A 0.510177 0.808523 0.620167 0.039 Uiso calc U . R 1 . .
H H36B 0.326155 0.763037 0.624024 0.039 Uiso calc U . R 1 . .
H H36C 0.448335 0.766857 0.564943 0.039 Uiso calc U . R 1 . .
C C37 0.4431(3) 0.51945(17) 0.64256(10) 0.0235(5) Uani d . . . 1 . .
C C38 0.2602(3) 0.5290(2) 0.67070(14) 0.0415(7) Uani d . . . 1 . .
H H38A 0.191173 0.597949 0.649662 0.062 Uiso calc U . R 1 . .
H H38B 0.275657 0.520011 0.715774 0.062 Uiso calc U . R 1 . .
H H38C 0.195985 0.475154 0.66481 0.062 Uiso calc U . R 1 . .
C C39 0.4212(5) 0.5305(3) 0.57265(13) 0.0610(9) Uani d . . . 1 . .
H H39A 0.357382 0.476083 0.567464 0.092 Uiso calc U . R 1 . .
H H39B 0.539678 0.523539 0.555029 0.092 Uiso calc U . R 1 . .
H H39C 0.352503 0.599147 0.550595 0.092 Uiso calc U . R 1 . .
C C40 0.5444(3) 0.40950(19) 0.67683(15) 0.0443(7) Uani d . . . 1 . .
H H40A 0.548361 0.398767 0.722316 0.066 Uiso calc U . R 1 . .
H H40B 0.666935 0.4025 0.662388 0.066 Uiso calc U . R 1 . .
H H40C 0.482383 0.357326 0.667567 0.066 Uiso calc U . R 1 . .
S S1 0.49017(7) 0.99721(4) 0.69374(2) 0.01820(12) Uani d . . . 1 . .
S S2 0.82148(6) 0.50645(4) 0.76008(2) 0.01537(11) Uani d . . . 1 . .
Si Si1 0.22230(8) 1.13247(4) 0.58580(3) 0.01942(13) Uani d . . . 1 . .
Si Si2 0.62416(7) 0.85750(4) 0.81973(3) 0.01544(12) Uani d . . . 1 . .
Si Si3 0.57109(7) 0.62399(4) 0.65233(3) 0.01592(12) Uani d . . . 1 . .
Si Si4 0.95522(7) 0.34975(4) 0.88862(3) 0.01674(12) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1RA01189H 2021
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 S1 . . 108.02(14) ?
C2 C1 Si1 . . 132.96(15) ?
S1 C1 Si1 . . 118.96(11) ?
C1 C2 C3 . . 125.40(18) ?
C1 C2 C7 . . 114.14(17) ?
C3 C2 C7 . . 120.45(17) ?
C4 C3 C2 . . 119.92(18) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.12(19) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 123.00(18) ?
C6 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
C5 C6 C7 . . 118.34(17) ?
C5 C6 C26 . . 117.04(17) ?
C7 C6 C26 . . 124.58(17) ?
C8 C7 C2 . . 112.77(17) ?
C8 C7 C6 . . 129.44(17) ?
C2 C7 C6 . . 117.78(17) ?
C7 C8 S1 . . 107.56(14) ?
C7 C8 Si2 . . 139.05(15) ?
S1 C8 Si2 . . 109.46(10) ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C10 H10A . . 109.5 ?
Si1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C13 C11 C14 . . 108.2(2) ?
C13 C11 C12 . . 109.8(2) ?
C14 C11 C12 . . 108.3(2) ?
C13 C11 Si1 . . 110.85(16) ?
C14 C11 Si1 . . 110.09(16) ?
C12 C11 Si1 . . 109.55(17) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Si2 C15 H15A . . 109.5 ?
Si2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C19 C17 C20 . . 108.43(18) ?
C19 C17 C18 . . 108.72(19) ?
C20 C17 C18 . . 108.64(18) ?
C19 C17 Si2 . . 111.23(14) ?
C20 C17 Si2 . . 109.10(14) ?
C18 C17 Si2 . . 110.65(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 S2 . . 108.33(14) ?
C22 C21 Si4 . . 132.64(15) ?
S2 C21 Si4 . . 118.99(11) ?
C21 C22 C23 . . 125.73(18) ?
C21 C22 C27 . . 113.82(17) ?
C23 C22 C27 . . 120.45(17) ?
C24 C23 C22 . . 119.77(18) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.39(19) ?
C23 C24 H24 . . 119.8 ?
C25 C24 H24 . . 119.8 ?
C26 C25 C24 . . 122.72(19) ?
C26 C25 H25 . . 118.6 ?
C24 C25 H25 . . 118.6 ?
C25 C26 C27 . . 118.70(17) ?
C25 C26 C6 . . 117.31(17) ?
C27 C26 C6 . . 123.95(17) ?
C28 C27 C26 . . 129.78(17) ?
C28 C27 C22 . . 112.64(16) ?
C26 C27 C22 . . 117.58(17) ?
C27 C28 S2 . . 107.66(14) ?
C27 C28 Si3 . . 138.32(15) ?
S2 C28 Si3 . . 109.29(10) ?
Si4 C29 H29A . . 109.5 ?
Si4 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
Si4 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
Si4 C30 H30A . . 109.5 ?
Si4 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
Si4 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C32 C31 C33 . . 108.76(18) ?
C32 C31 C34 . . 108.82(19) ?
C33 C31 C34 . . 109.19(18) ?
C32 C31 Si4 . . 110.88(14) ?
C33 C31 Si4 . . 109.36(16) ?
C34 C31 Si4 . . 109.79(14) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
Si3 C35 H35A . . 109.5 ?
Si3 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
Si3 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
Si3 C36 H36A . . 109.5 ?
Si3 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
Si3 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 C39 . . 110.0(2) ?
C38 C37 C40 . . 107.2(2) ?
C39 C37 C40 . . 108.7(2) ?
C38 C37 Si3 . . 110.68(15) ?
C39 C37 Si3 . . 109.20(17) ?
C40 C37 Si3 . . 111.06(15) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C1 S1 C8 . . 97.35(10) ?
C21 S2 C28 . . 97.35(9) ?
C9 Si1 C10 . . 108.93(11) ?
C9 Si1 C1 . . 106.61(10) ?
C10 Si1 C1 . . 110.44(10) ?
C9 Si1 C11 . . 109.38(10) ?
C10 Si1 C11 . . 111.31(11) ?
C1 Si1 C11 . . 110.05(9) ?
C16 Si2 C15 . . 105.87(10) ?
C16 Si2 C8 . . 117.51(9) ?
C15 Si2 C8 . . 107.73(9) ?
C16 Si2 C17 . . 110.09(10) ?
C15 Si2 C17 . . 108.12(9) ?
C8 Si2 C17 . . 107.17(9) ?
C36 Si3 C35 . . 106.30(10) ?
C36 Si3 C28 . . 117.16(9) ?
C35 Si3 C28 . . 107.16(9) ?
C36 Si3 C37 . . 110.92(10) ?
C35 Si3 C37 . . 108.02(9) ?
C28 Si3 C37 . . 106.93(9) ?
C29 Si4 C30 . . 109.35(11) ?
C29 Si4 C21 . . 107.49(10) ?
C30 Si4 C21 . . 110.22(9) ?
C29 Si4 C31 . . 109.83(10) ?
C30 Si4 C31 . . 110.94(10) ?
C21 Si4 C31 . . 108.94(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.399(3) ?
C1 S1 . 1.701(2) ?
C1 Si1 . 1.872(2) ?
C2 C3 . 1.425(3) ?
C2 C7 . 1.450(3) ?
C3 C4 . 1.361(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.417(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.377(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.450(3) ?
C6 C26 . 1.492(3) ?
C7 C8 . 1.413(3) ?
C8 S1 . 1.722(2) ?
C8 Si2 . 1.897(2) ?
C9 Si1 . 1.868(2) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 Si1 . 1.874(2) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C13 . 1.527(3) ?
C11 C14 . 1.525(3) ?
C11 C12 . 1.534(3) ?
C11 Si1 . 1.898(2) ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 Si2 . 1.874(2) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.860(2) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C19 . 1.535(3) ?
C17 C20 . 1.540(3) ?
C17 C18 . 1.536(3) ?
C17 Si2 . 1.906(2) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.400(3) ?
C21 S2 . 1.6938(19) ?
C21 Si4 . 1.875(2) ?
C22 C23 . 1.428(3) ?
C22 C27 . 1.454(3) ?
C23 C24 . 1.354(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.422(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.374(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.445(3) ?
C27 C28 . 1.412(3) ?
C28 S2 . 1.7211(19) ?
C28 Si3 . 1.889(2) ?
C29 Si4 . 1.866(2) ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 Si4 . 1.871(2) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C32 . 1.537(3) ?
C31 C33 . 1.537(3) ?
C31 C34 . 1.536(3) ?
C31 Si4 . 1.893(2) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 Si3 . 1.873(2) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 Si3 . 1.856(2) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.520(3) ?
C37 C39 . 1.527(3) ?
C37 C40 . 1.541(3) ?
C37 Si3 . 1.905(2) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
