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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234416.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_7234416
loop_
_publ_author_name
'Rawad K. Hallani'
'Karl J. Thorley'
'Anna K. Hailey'
'Sean R. Parkin'
'Yueh-Lin Loo'
'John E. Anthony'
_publ_section_title
;
 The effect of regioisomerism on the crystal packing and device
 performance of desymmetrized anthradithiophenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8956
_journal_page_last               8962
_journal_paper_doi               10.1039/C5TC02145F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C32 H36 S2 Si'
_chemical_formula_sum            'C32 H36 S2 Si'
_chemical_formula_weight         512.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.8296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9118(1)
_cell_length_b                   8.7857(1)
_cell_length_c                   23.9007(2)
_cell_measurement_reflns_used    70811
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2810.48(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 2006)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans at fixed χ = 55°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       slab
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0743
_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)+(0.1425P)²+1.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4634
_reflns_number_total             6430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8956.cif
_cod_data_source_block           k13120u
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234416
_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. 
;
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
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'
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
Si1 Si 0.26638(9) 0.19551(14) 0.28652(5) 0.0758(4) Uani 1 1 d . . . . .
C1 C 0.42131(17) 0.5528(3) 0.41337(10) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.35811(17) 0.6510(3) 0.43452(11) 0.0368(5) Uani 1 1 d . . . . .
C3 C 0.25249(18) 0.6379(3) 0.41517(12) 0.0427(6) Uani 1 1 d . . . . .
H3 H 0.2228 0.5608 0.3881 0.051 Uiso 1 1 calc R U . . .
C4 C 0.19292(18) 0.7365(3) 0.43558(13) 0.0457(6) Uani 1 1 d . . . . .
C5 C 0.0830(2) 0.7432(3) 0.41996(16) 0.0552(8) Uani 1 1 d . . . . .
H5 H 0.0399 0.6767 0.3931 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0518(2) 0.8551(4) 0.44860(18) 0.0679(10) Uani 1 1 d . . . . .
H6 H -0.0170 0.8759 0.4436 0.082 Uiso 1 1 calc R U . . .
S7 S 0.14614(6) 0.96018(9) 0.49567(4) 0.0625(3) Uani 1 1 d . . . . .
C8 C 0.2375(2) 0.8506(3) 0.47698(13) 0.0455(6) Uani 1 1 d . . . . .
C9 C 0.33881(19) 0.8665(3) 0.49763(12) 0.0424(6) Uani 1 1 d . . . . .
H9 H 0.3666 0.9426 0.5256 0.051 Uiso 1 1 calc R U . . .
C10 C 0.40233(17) 0.7666(3) 0.47641(11) 0.0358(5) Uani 1 1 d . . . . .
C11 C 0.50612(17) 0.7810(3) 0.49509(11) 0.0363(5) Uani 1 1 d . . . . .
H11 H 0.5347 0.8571 0.5229 0.044 Uiso 1 1 calc R U . . .
C12 C 0.56902(17) 0.6866(3) 0.47402(11) 0.0348(5) Uani 1 1 d . . . . .
C13 C 0.67487(18) 0.7044(3) 0.49327(12) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.7038 0.7805 0.5210 0.046 Uiso 1 1 calc R U . . .
C14 C 0.73429(17) 0.6104(3) 0.47128(12) 0.0406(6) Uani 1 1 d . . . . .
S15 S 0.86412(5) 0.61235(9) 0.48820(4) 0.0544(3) Uani 1 1 d . . . . .
C16 C 0.8630(2) 0.4597(4) 0.44201(16) 0.0570(8) Uani 1 1 d . . . . .
H16 H 0.9224 0.4164 0.4366 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7716(2) 0.4074(3) 0.41443(14) 0.0496(7) Uani 1 1 d . . . . .
H17 H 0.7596 0.3247 0.3878 0.060 Uiso 1 1 calc R U . . .
C18 C 0.69308(18) 0.4926(3) 0.43024(12) 0.0408(6) Uani 1 1 d . . . . .
C19 C 0.59127(18) 0.4731(3) 0.41095(11) 0.0381(5) Uani 1 1 d . . . . .
H19 H 0.5641 0.3951 0.3837 0.046 Uiso 1 1 calc R U . . .
C20 C 0.52640(17) 0.5699(3) 0.43193(11) 0.0356(5) Uani 1 1 d . . . . .
C21 C 0.37683(19) 0.4359(3) 0.37278(12) 0.0426(6) Uani 1 1 d . . . . .
C22 C 0.3354(2) 0.3383(4) 0.33896(13) 0.0542(7) Uani 1 1 d . . . . .
C23 C 0.1326(4) 0.2065(6) 0.2916(2) 0.0983(15) Uani 1 1 d . . . . .
H23 H 0.1109 0.3140 0.2817 0.118 Uiso 1 1 calc R U . . .
C24 C 0.0592(5) 0.1044(11) 0.2443(3) 0.172(3) Uani 1 1 d . . . . .
H24A H 0.0688 -0.0028 0.2558 0.258 Uiso 1 1 calc R U . . .
H24B H 0.0732 0.1185 0.2066 0.258 Uiso 1 1 calc R U . . .
H24C H -0.0100 0.1342 0.2412 0.258 Uiso 1 1 calc R U . . .
C25 C 0.1205(3) 0.1792(6) 0.3502(2) 0.0959(14) Uani 1 1 d . . . . .
H25A H 0.1717 0.2391 0.3785 0.115 Uiso 1 1 calc R U . . .
H25B H 0.1339 0.0703 0.3598 0.115 Uiso 1 1 calc R U . . .
C26 C 0.0165(4) 0.2198(7) 0.3579(2) 0.1064(16) Uani 1 1 d . . . . .
H26A H 0.0007 0.3260 0.3466 0.160 Uiso 1 1 calc R U . . .
H26B H 0.0173 0.2059 0.3987 0.160 Uiso 1 1 calc R U . . .
H26C H -0.0342 0.1531 0.3333 0.160 Uiso 1 1 calc R U . . .
C27 C 0.333(2) 0.0050(17) 0.3084(8) 0.130(5) Uani 0.591(6) 1 d D U P A 1
H27 H 0.2949 -0.0364 0.3348 0.156 Uiso 0.591(6) 1 calc R U P A 1
C28 C 0.4393(7) 0.0028(9) 0.3490(4) 0.0921(19) Uani 0.591(6) 1 d D U P A 1
H28A H 0.4570 -0.1015 0.3624 0.138 Uiso 0.591(6) 1 calc R U P A 1
H28B H 0.4426 0.0688 0.3825 0.138 Uiso 0.591(6) 1 calc R U P A 1
H28C H 0.4862 0.0396 0.3280 0.138 Uiso 0.591(6) 1 calc R U P A 1
C29 C 0.318(2) -0.1191(19) 0.2641(9) 0.200(7) Uani 0.591(6) 1 d D U P A 1
H29A H 0.2521 -0.1593 0.2648 0.241 Uiso 0.591(6) 1 calc R U P A 1
H29B H 0.3049 -0.0599 0.2275 0.241 Uiso 0.591(6) 1 calc R U P A 1
C30 C 0.3581(12) -0.2327(13) 0.2515(6) 0.198(6) Uani 0.591(6) 1 d D U P A 1
H30A H 0.4213 -0.2045 0.2436 0.296 Uiso 0.591(6) 1 calc R U P A 1
H30B H 0.3139 -0.2800 0.2168 0.296 Uiso 0.591(6) 1 calc R U P A 1
H30C H 0.3712 -0.3048 0.2840 0.296 Uiso 0.591(6) 1 calc R U P A 1
C27' C 0.326(4) 0.030(2) 0.2895(11) 0.130(5) Uani 0.409(6) 1 d D U P A 2
H27' H 0.3889 0.0533 0.2782 0.156 Uiso 0.409(6) 1 calc R U P A 2
C28' C 0.3593(11) -0.0215(13) 0.3520(6) 0.0921(19) Uani 0.409(6) 1 d D U P A 2
H28D H 0.3949 0.0614 0.3765 0.138 Uiso 0.409(6) 1 calc R U P A 2
H28E H 0.4039 -0.1095 0.3553 0.138 Uiso 0.409(6) 1 calc R U P A 2
H28F H 0.3007 -0.0504 0.3648 0.138 Uiso 0.409(6) 1 calc R U P A 2
C29' C 0.275(3) -0.097(3) 0.2504(12) 0.200(7) Uani 0.409(6) 1 d D U P A 2
H29C H 0.2255 -0.0450 0.2187 0.241 Uiso 0.409(6) 1 calc R U P A 2
H29D H 0.3272 -0.1353 0.2326 0.241 Uiso 0.409(6) 1 calc R U P A 2
C30' C 0.2324(19) -0.212(2) 0.2598(9) 0.198(6) Uani 0.409(6) 1 d D U P A 2
H30D H 0.2016 -0.2639 0.2229 0.296 Uiso 0.409(6) 1 calc R U P A 2
H30E H 0.1806 -0.1843 0.2787 0.296 Uiso 0.409(6) 1 calc R U P A 2
H30F H 0.2807 -0.2807 0.2853 0.296 Uiso 0.409(6) 1 calc R U P A 2
C31 C 0.2866(10) 0.2302(12) 0.2148(5) 0.095(3) Uani 0.507(6) 1 d D U P A 1
H31 H 0.2491 0.1533 0.1862 0.114 Uiso 0.507(6) 1 calc R U P A 1
C32 C 0.3962(11) 0.2339(18) 0.2138(6) 0.138(3) Uani 0.507(6) 1 d D U P A 1
H32A H 0.3997 0.2457 0.1736 0.206 Uiso 0.507(6) 1 calc R U P A 1
H32B H 0.4289 0.1386 0.2299 0.206 Uiso 0.507(6) 1 calc R U P A 1
H32C H 0.4300 0.3197 0.2372 0.206 Uiso 0.507(6) 1 calc R U P A 1
C33 C 0.2468(12) 0.3829(15) 0.1975(5) 0.115(3) Uani 0.507(6) 1 d D U P A 1
H33A H 0.2875 0.4567 0.2255 0.137 Uiso 0.507(6) 1 calc R U P A 1
H33B H 0.1781 0.3873 0.2018 0.137 Uiso 0.507(6) 1 calc R U P A 1
C34 C 0.2431(11) 0.4370(14) 0.1365(4) 0.127(3) Uani 0.507(6) 1 d D U P A 1
H34A H 0.3079 0.4809 0.1365 0.191 Uiso 0.507(6) 1 calc R U P A 1
H34B H 0.1909 0.5144 0.1242 0.191 Uiso 0.507(6) 1 calc R U P A 1
H34C H 0.2283 0.3507 0.1096 0.191 Uiso 0.507(6) 1 calc R U P A 1
C31' C 0.2487(10) 0.2936(14) 0.2105(6) 0.095(3) Uani 0.493(6) 1 d D U P A 2
H31' H 0.2207 0.2132 0.1810 0.114 Uiso 0.493(6) 1 calc R U P A 2
C32' C 0.1765(12) 0.4267(17) 0.1953(7) 0.138(3) Uani 0.493(6) 1 d D U P A 2
H32D H 0.1099 0.3936 0.1966 0.206 Uiso 0.493(6) 1 calc R U P A 2
H32E H 0.1734 0.4631 0.1561 0.206 Uiso 0.493(6) 1 calc R U P A 2
H32F H 0.1996 0.5092 0.2233 0.206 Uiso 0.493(6) 1 calc R U P A 2
C33' C 0.3450(10) 0.3402(16) 0.1998(4) 0.115(3) Uani 0.493(6) 1 d D U P A 2
H33C H 0.3883 0.2489 0.2052 0.137 Uiso 0.493(6) 1 calc R U P A 2
H33D H 0.3774 0.4133 0.2307 0.137 Uiso 0.493(6) 1 calc R U P A 2
C34' C 0.3453(12) 0.4109(15) 0.1421(4) 0.127(3) Uani 0.493(6) 1 d D U P A 2
H34D H 0.4098 0.4603 0.1456 0.191 Uiso 0.493(6) 1 calc R U P A 2
H34E H 0.2917 0.4867 0.1310 0.191 Uiso 0.493(6) 1 calc R U P A 2
H34F H 0.3344 0.3315 0.1122 0.191 Uiso 0.493(6) 1 calc R U P A 2
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'
Si Si 0.0817 0.0704 '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'
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
C27' Si1 C22 113.6(8) . .
C31 Si1 C22 109.7(4) . .
C27' Si1 C23 122.0(18) . .
C31 Si1 C23 116.9(4) . .
C22 Si1 C23 105.02(18) . .
C31 Si1 C27 102.3(9) . .
C22 Si1 C27 106.5(4) . .
C23 Si1 C27 116.0(10) . .
C27' Si1 C31' 110.9(14) . .
C22 Si1 C31' 103.9(4) . .
C23 Si1 C31' 99.1(4) . .
C20 C1 C2 120.7(2) . .
C20 C1 C21 120.4(2) . .
C2 C1 C21 118.8(2) . .
C1 C2 C3 121.4(2) . .
C1 C2 C10 119.2(2) . .
C3 C2 C10 119.4(2) . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C8 119.9(2) . .
C3 C4 C5 128.2(3) . .
C8 C4 C5 111.9(2) . .
C6 C5 C4 111.0(3) . .
C6 C5 H5 124.5 . .
C4 C5 H5 124.5 . .
C5 C6 S7 115.4(2) . .
C5 C6 H6 122.3 . .
S7 C6 H6 122.3 . .
C6 S7 C8 90.87(15) . .
C9 C8 C4 122.1(2) . .
C9 C8 S7 127.0(2) . .
C4 C8 S7 110.86(19) . .
C8 C9 C10 119.0(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 121.0(2) . .
C11 C10 C2 119.6(2) . .
C9 C10 C2 119.3(2) . .
C12 C11 C10 121.8(2) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 120.8(2) . .
C11 C12 C20 119.6(2) . .
C13 C12 C20 119.6(2) . .
C14 C13 C12 119.2(2) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C18 121.8(2) . .
C13 C14 S15 127.0(2) . .
C18 C14 S15 111.23(18) . .
C16 S15 C14 90.89(13) . .
C17 C16 S15 114.8(2) . .
C17 C16 H16 122.6 . .
S15 C16 H16 122.6 . .
C16 C17 C18 111.9(3) . .
C16 C17 H17 124.0 . .
C18 C17 H17 124.0 . .
C19 C18 C14 120.1(2) . .
C19 C18 C17 128.7(3) . .
C14 C18 C17 111.1(2) . .
C18 C19 C20 120.0(2) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C1 C20 C19 121.7(2) . .
C1 C20 C12 119.1(2) . .
C19 C20 C12 119.3(2) . .
C22 C21 C1 177.2(3) . .
C21 C22 Si1 177.1(3) . .
C25 C23 C24 111.5(5) . .
C25 C23 Si1 114.8(3) . .
C24 C23 Si1 112.3(4) . .
C25 C23 H23 105.8 . .
C24 C23 H23 105.8 . .
Si1 C23 H23 105.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 C26 115.3(4) . .
C23 C25 H25A 108.4 . .
C26 C25 H25A 108.4 . .
C23 C25 H25B 108.4 . .
C26 C25 H25B 108.4 . .
H25A C25 H25B 107.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C28 111.5(19) . .
C29 C27 Si1 118.6(10) . .
C28 C27 Si1 119.8(10) . .
C29 C27 H27 100.7 . .
C28 C27 H27 100.7 . .
Si1 C27 H27 100.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C27 141.8(18) . .
C30 C29 H29A 101.5 . .
C27 C29 H29A 101.5 . .
C30 C29 H29B 101.5 . .
C27 C29 H29B 101.5 . .
H29A C29 H29B 104.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29' C27' C28' 111(2) . .
C29' C27' Si1 118(2) . .
C28' C27' Si1 109(2) . .
C29' C27' H27' 106.1 . .
C28' C27' H27' 106.1 . .
Si1 C27' H27' 106.1 . .
C27' C28' H28D 109.5 . .
C27' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C30' C29' C27' 132(3) . .
C30' C29' H29C 104.2 . .
C27' C29' H29C 104.2 . .
C30' C29' H29D 104.2 . .
C27' C29' H29D 104.2 . .
H29C C29' H29D 105.5 . .
C29' C30' H30D 109.5 . .
C29' C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C29' C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C33 C31 C32 106.0(10) . .
C33 C31 Si1 105.8(8) . .
C32 C31 Si1 115.1(9) . .
C33 C31 H31 109.9 . .
C32 C31 H31 109.9 . .
Si1 C31 H31 109.9 . .
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 C34 117.9(11) . .
C31 C33 H33A 107.8 . .
C34 C33 H33A 107.8 . .
C31 C33 H33B 107.8 . .
C34 C33 H33B 107.8 . .
H33A C33 H33B 107.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33' C31' C32' 108.3(11) . .
C33' C31' Si1 112.9(9) . .
C32' C31' Si1 117.8(9) . .
C33' C31' H31' 105.6 . .
C32' C31' H31' 105.6 . .
Si1 C31' H31' 105.6 . .
C31' C32' H32D 109.5 . .
C31' C32' H32E 109.5 . .
H32D C32' H32E 109.5 . .
C31' C32' H32F 109.5 . .
H32D C32' H32F 109.5 . .
H32E C32' H32F 109.5 . .
C31' C33' C34' 119.7(12) . .
C31' C33' H33C 107.4 . .
C34' C33' H33C 107.4 . .
C31' C33' H33D 107.4 . .
C34' C33' H33D 107.4 . .
H33C C33' H33D 106.9 . .
C33' C34' H34D 109.5 . .
C33' C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C33' C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C27' 1.66(3) .
Si1 C31 1.838(12) .
Si1 C22 1.847(3) .
Si1 C23 1.899(5) .
Si1 C27 1.918(17) .
Si1 C31' 1.965(13) .
C1 C20 1.415(3) .
C1 C2 1.420(3) .
C1 C21 1.433(4) .
C2 C3 1.420(3) .
C2 C10 1.441(4) .
C3 C4 1.377(4) .
C3 H3 0.9500 .
C4 C8 1.427(4) .
C4 C5 1.474(3) .
C5 C6 1.336(5) .
C5 H5 0.9500 .
C6 S7 1.742(4) .
C6 H6 0.9500 .
S7 C8 1.746(3) .
C8 C9 1.368(4) .
C9 C10 1.433(3) .
C9 H9 0.9500 .
C10 C11 1.396(3) .
C11 C12 1.396(3) .
C11 H11 0.9500 .
C12 C13 1.427(3) .
C12 C20 1.445(4) .
C13 C14 1.371(4) .
C13 H13 0.9500 .
C14 C18 1.434(4) .
C14 S15 1.740(2) .
S15 C16 1.734(4) .
C16 C17 1.343(4) .
C16 H16 0.9500 .
C17 C18 1.456(3) .
C17 H17 0.9500 .
C18 C19 1.375(3) .
C19 C20 1.427(3) .
C19 H19 0.9500 .
C21 C22 1.211(4) .
C23 C25 1.476(7) .
C23 C24 1.579(7) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.550(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.495(15) .
C27 C28 1.53(2) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.22(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C27' C29' 1.506(16) .
C27' C28' 1.51(2) .
C27' H27' 1.0000 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' C30' 1.23(3) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C31 C33 1.467(13) .
C31 C32 1.531(15) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.520(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C31' C33' 1.488(14) .
C31' C32' 1.520(16) .
C31' H31' 1.0000 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C33' C34' 1.514(12) .
C33' H33C 0.9900 .
C33' H33D 0.9900 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
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
C20 C1 C2 C3 178.4(2) . . . .
C21 C1 C2 C3 -1.6(4) . . . .
C20 C1 C2 C10 -1.5(4) . . . .
C21 C1 C2 C10 178.5(2) . . . .
C1 C2 C3 C4 -178.8(2) . . . .
C10 C2 C3 C4 1.1(4) . . . .
C2 C3 C4 C8 -1.0(4) . . . .
C2 C3 C4 C5 178.6(3) . . . .
C3 C4 C5 C6 -179.7(3) . . . .
C8 C4 C5 C6 0.0(4) . . . .
C4 C5 C6 S7 -0.2(4) . . . .
C5 C6 S7 C8 0.4(3) . . . .
C3 C4 C8 C9 0.0(4) . . . .
C5 C4 C8 C9 -179.7(3) . . . .
C3 C4 C8 S7 180.0(2) . . . .
C5 C4 C8 S7 0.3(3) . . . .
C6 S7 C8 C9 179.6(3) . . . .
C6 S7 C8 C4 -0.4(2) . . . .
C4 C8 C9 C10 0.9(4) . . . .
S7 C8 C9 C10 -179.1(2) . . . .
C8 C9 C10 C11 178.4(2) . . . .
C8 C9 C10 C2 -0.8(4) . . . .
C1 C2 C10 C11 0.5(4) . . . .
C3 C2 C10 C11 -179.3(2) . . . .
C1 C2 C10 C9 179.7(2) . . . .
C3 C2 C10 C9 -0.2(4) . . . .
C9 C10 C11 C12 -178.7(2) . . . .
C2 C10 C11 C12 0.4(4) . . . .
C10 C11 C12 C13 179.3(2) . . . .
C10 C11 C12 C20 -0.3(4) . . . .
C11 C12 C13 C14 -179.5(2) . . . .
C20 C12 C13 C14 0.2(4) . . . .
C12 C13 C14 C18 -1.2(4) . . . .
C12 C13 C14 S15 179.69(19) . . . .
C13 C14 S15 C16 178.9(3) . . . .
C18 C14 S15 C16 -0.3(2) . . . .
C14 S15 C16 C17 0.3(3) . . . .
S15 C16 C17 C18 -0.2(4) . . . .
C13 C14 C18 C19 1.3(4) . . . .
S15 C14 C18 C19 -179.5(2) . . . .
C13 C14 C18 C17 -179.0(2) . . . .
S15 C14 C18 C17 0.2(3) . . . .
C16 C17 C18 C19 179.7(3) . . . .
C16 C17 C18 C14 0.0(4) . . . .
C14 C18 C19 C20 -0.2(4) . . . .
C17 C18 C19 C20 -179.8(3) . . . .
C2 C1 C20 C19 -179.6(2) . . . .
C21 C1 C20 C19 0.4(4) . . . .
C2 C1 C20 C12 1.6(4) . . . .
C21 C1 C20 C12 -178.5(2) . . . .
C18 C19 C20 C1 -179.6(2) . . . .
C18 C19 C20 C12 -0.8(4) . . . .
C11 C12 C20 C1 -0.7(3) . . . .
C13 C12 C20 C1 179.7(2) . . . .
C11 C12 C20 C19 -179.5(2) . . . .
C13 C12 C20 C19 0.9(3) . . . .
C27' Si1 C23 C25 73.5(10) . . . .
C31 Si1 C23 C25 -179.5(5) . . . .
C22 Si1 C23 C25 -57.6(4) . . . .
C27 Si1 C23 C25 59.6(6) . . . .
C31' Si1 C23 C25 -164.8(5) . . . .
C27' Si1 C23 C24 -55.4(10) . . . .
C31 Si1 C23 C24 51.7(6) . . . .
C22 Si1 C23 C24 173.6(5) . . . .
C27 Si1 C23 C24 -69.2(7) . . . .
C31' Si1 C23 C24 66.4(6) . . . .
C24 C23 C25 C26 -62.8(7) . . . .
Si1 C23 C25 C26 168.0(4) . . . .
C28 C27 C29 C30 9(6) . . . .
Si1 C27 C29 C30 155(4) . . . .
C31 Si1 C27' C29' -71(3) . . . .
C22 Si1 C27' C29' 178(3) . . . .
C23 Si1 C27' C29' 50(4) . . . .
C27 Si1 C27' C29' 117(12) . . . .
C31' Si1 C27' C29' -66(4) . . . .
C31 Si1 C27' C28' 161(3) . . . .
C22 Si1 C27' C28' 50(3) . . . .
C23 Si1 C27' C28' -77(2) . . . .
C27 Si1 C27' C28' -10(7) . . . .
C31' Si1 C27' C28' 167(2) . . . .
C28' C27' C29' C30' 24(7) . . . .
Si1 C27' C29' C30' -103(4) . . . .
C27' Si1 C31 C33 -176.0(16) . . . .
C22 Si1 C31 C33 -61.2(9) . . . .
C23 Si1 C31 C33 58.2(10) . . . .
C27 Si1 C31 C33 -173.9(11) . . . .
C31' Si1 C31 C33 17.4(14) . . . .
C27' Si1 C31 C32 -59.3(15) . . . .
C22 Si1 C31 C32 55.5(9) . . . .
C23 Si1 C31 C32 174.9(8) . . . .
C27 Si1 C31 C32 -57.2(11) . . . .
C31' Si1 C31 C32 134(2) . . . .
C32 C31 C33 C34 63.7(15) . . . .
Si1 C31 C33 C34 -173.6(11) . . . .
C32' C31' C33' C34' -50.5(15) . . . .
Si1 C31' C33' C34' 177.2(10) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338973
