#------------------------------------------------------------------------------
#$Date: 2019-10-07 12:07:06 +0300 (Mon, 07 Oct 2019) $
#$Revision: 219127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234415.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_7234415
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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.5718(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8929(1)
_cell_length_b                   8.6826(1)
_cell_length_c                   24.1422(2)
_cell_measurement_reflns_used    73441
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2791.23(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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            74901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.531
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1181P)²+0.9426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2216
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4301
_reflns_number_total             6415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8956.cif
_cod_data_source_block           k13119
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234415
_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   0.946
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.52456(7) 0.81780(11) 0.28734(4) 0.0636(3) Uani 1 1 d D . . . .
C1 C 0.49405(16) 0.4503(3) 0.41165(9) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.57797(15) 0.3532(3) 0.43216(9) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.66439(17) 0.3661(3) 0.41198(10) 0.0363(5) Uani 1 1 d . . . . .
H3 H 0.6672 0.4431 0.3845 0.044 Uiso 1 1 calc R U . A 1
C4 C 0.74308(16) 0.2678(3) 0.43208(11) 0.0383(5) Uani 0.708(3) 1 d D U P B 1
S5 S 0.85345(9) 0.26338(16) 0.41038(6) 0.0469(4) Uani 0.708(3) 1 d D U P B 1
C6 C 0.8976(5) 0.1098(8) 0.4574(5) 0.0493(14) Uani 0.708(3) 1 d D U P B 1
H6 H 0.9606 0.0614 0.4616 0.059 Uiso 0.708(3) 1 calc R U P B 1
C7 C 0.8324(8) 0.0657(15) 0.4879(6) 0.0505(10) Uani 0.708(3) 1 d D U P B 1
H7 H 0.8465 -0.0151 0.5155 0.061 Uiso 0.708(3) 1 calc R U P B 1
C8 C 0.74218(16) 0.1523(3) 0.47413(11) 0.0383(5) Uani 0.708(3) 1 d D U P B 1
C4' C 0.74308(16) 0.2678(3) 0.43208(11) 0.0383(5) Uani 0.292(3) 1 d D U P B 2
C5' C 0.8347(10) 0.2614(19) 0.4197(7) 0.0469(4) Uani 0.292(3) 1 d D U P B 2
H5' H 0.8515 0.3297 0.3931 0.056 Uiso 0.292(3) 1 calc R U P B 2
C6' C 0.8991(14) 0.149(2) 0.4486(12) 0.0493(14) Uani 0.292(3) 1 d D U P B 2
H6' H 0.9639 0.1321 0.4440 0.059 Uiso 0.292(3) 1 calc R U P B 2
S7' S 0.8490(5) 0.0417(9) 0.4945(4) 0.0505(10) Uani 0.292(3) 1 d D U P B 2
C8' C 0.74218(16) 0.1523(3) 0.47413(11) 0.0383(5) Uani 0.292(3) 1 d D U P B 2
C9 C 0.66050(17) 0.1380(3) 0.49501(10) 0.0364(5) Uani 1 1 d . . . . .
H9 H 0.6605 0.0622 0.5234 0.044 Uiso 1 1 calc R U . B 1
C10 C 0.57549(16) 0.2363(3) 0.47427(9) 0.0324(5) Uani 1 1 d . . . . .
C11 C 0.49063(16) 0.2223(3) 0.49366(10) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.4900 0.1465 0.5219 0.041 Uiso 1 1 calc R U . . .
C12 C 0.40657(16) 0.3158(3) 0.47299(9) 0.0321(5) Uani 1 1 d . . . . .
C13 C 0.31966(17) 0.2970(3) 0.49233(10) 0.0379(5) Uani 1 1 d . . . . .
H13 H 0.3185 0.2207 0.5203 0.046 Uiso 1 1 calc R U . C 1
C14 C 0.23820(16) 0.3887(3) 0.47055(10) 0.0370(5) Uani 0.757(3) 1 d D U P D 1
S15 S 0.12520(9) 0.37993(16) 0.48837(7) 0.0461(4) Uani 0.757(3) 1 d D U P D 1
C16 C 0.0786(5) 0.5347(10) 0.4414(5) 0.0484(12) Uani 0.757(3) 1 d D U P D 1
H16 H 0.0134 0.5768 0.4359 0.058 Uiso 0.757(3) 1 calc R U P D 1
C17 C 0.1417(8) 0.5865(15) 0.4147(5) 0.0510(13) Uani 0.757(3) 1 d D U P D 1
H17 H 0.1258 0.6696 0.3880 0.061 Uiso 0.757(3) 1 calc R U P D 1
C18 C 0.23871(16) 0.5067(3) 0.42887(10) 0.0379(5) Uani 0.757(3) 1 d D U P D 1
C14' C 0.23820(16) 0.3887(3) 0.47055(10) 0.0370(5) Uani 0.243(3) 1 d D U P D 2
C15' C 0.1386(12) 0.404(2) 0.4804(10) 0.0461(4) Uani 0.243(3) 1 d D U P D 2
H15' H 0.1203 0.3433 0.5086 0.055 Uiso 0.243(3) 1 calc R U P D 2
C16' C 0.0774(17) 0.503(4) 0.4492(17) 0.0484(12) Uani 0.243(3) 1 d D U P D 2
H16' H 0.0106 0.5154 0.4511 0.058 Uiso 0.243(3) 1 calc R U P D 2
S17' S 0.1269(7) 0.6126(11) 0.4028(4) 0.0510(13) Uani 0.243(3) 1 d D U P D 2
C18' C 0.23871(16) 0.5067(3) 0.42887(10) 0.0379(5) Uani 0.243(3) 1 d D U P D 2
C19 C 0.32104(17) 0.5277(3) 0.40961(10) 0.0371(5) Uani 1 1 d . . . . .
H19 H 0.3208 0.6056 0.3819 0.045 Uiso 1 1 calc R U . D 1
C20 C 0.40696(15) 0.4334(3) 0.43080(9) 0.0321(5) Uani 1 1 d . . . . .
C21 C 0.49821(17) 0.5702(3) 0.37118(10) 0.0385(5) Uani 1 1 d . . . . .
C22 C 0.5063(2) 0.6699(3) 0.33816(12) 0.0495(6) Uani 1 1 d . . . . .
C23 C 0.6634(2) 0.8059(4) 0.29253(13) 0.0697(9) Uani 1 1 d D . . . .
H23 H 0.6749 0.6978 0.2816 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6916(3) 0.9106(6) 0.24693(18) 0.1049(15) Uani 1 1 d D . . . .
H24A H 0.6989 1.0173 0.2607 0.157 Uiso 1 1 calc R U . . .
H24B H 0.6385 0.9049 0.2102 0.157 Uiso 1 1 calc R U . . .
H24C H 0.7551 0.8753 0.2413 0.157 Uiso 1 1 calc R U . . .
C25 C 0.7326(3) 0.8287(4) 0.35141(14) 0.0738(9) Uani 1 1 d D . . . .
H25A H 0.7058 0.7712 0.3792 0.089 Uiso 1 1 calc R U . . .
H25B H 0.7327 0.9393 0.3613 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8406(3) 0.7781(5) 0.35938(17) 0.0850(11) Uani 1 1 d D . . . .
H26A H 0.8422 0.6672 0.3522 0.128 Uiso 1 1 calc R U . . .
H26B H 0.8808 0.8005 0.3990 0.128 Uiso 1 1 calc R U . . .
H26C H 0.8682 0.8339 0.3321 0.128 Uiso 1 1 calc R U . . .
C27 C 0.4428(4) 0.7723(6) 0.2141(2) 0.0742(16) Uani 0.670(4) 1 d D U P E 1
H27 H 0.4500 0.8555 0.1870 0.089 Uiso 0.670(4) 1 calc R U P E 1
C28 C 0.3303(5) 0.7639(9) 0.2145(3) 0.101(2) Uani 0.670(4) 1 d D U P E 1
H28A H 0.2871 0.7524 0.1748 0.152 Uiso 0.670(4) 1 calc R U P E 1
H28B H 0.3124 0.8586 0.2312 0.152 Uiso 0.670(4) 1 calc R U P E 1
H28C H 0.3210 0.6753 0.2376 0.152 Uiso 0.670(4) 1 calc R U P E 1
C29 C 0.4769(5) 0.6233(7) 0.1950(2) 0.0813(15) Uani 0.670(4) 1 d D U P E 1
H29A H 0.4753 0.5437 0.2241 0.098 Uiso 0.670(4) 1 calc R U P E 1
H29B H 0.5477 0.6353 0.1949 0.098 Uiso 0.670(4) 1 calc R U P E 1
C30 C 0.4179(5) 0.5646(8) 0.1367(2) 0.0929(17) Uani 0.670(4) 1 d D U P E 1
H30A H 0.4549 0.4804 0.1250 0.139 Uiso 0.670(4) 1 calc R U P E 1
H30B H 0.4079 0.6482 0.1084 0.139 Uiso 0.670(4) 1 calc R U P E 1
H30C H 0.3525 0.5268 0.1387 0.139 Uiso 0.670(4) 1 calc R U P E 1
C27' C 0.4665(8) 0.7153(13) 0.2128(5) 0.0742(16) Uani 0.330(4) 1 d D U P E 2
H27' H 0.4699 0.7947 0.1834 0.089 Uiso 0.330(4) 1 calc R U P E 2
C28' C 0.5268(10) 0.5743(16) 0.1986(7) 0.101(2) Uani 0.330(4) 1 d D U P E 2
H28D H 0.5907 0.5640 0.2289 0.152 Uiso 0.330(4) 1 calc R U P E 2
H28E H 0.5399 0.5911 0.1613 0.152 Uiso 0.330(4) 1 calc R U P E 2
H28F H 0.4872 0.4800 0.1968 0.152 Uiso 0.330(4) 1 calc R U P E 2
C29' C 0.3578(7) 0.6753(15) 0.1985(4) 0.0813(15) Uani 0.330(4) 1 d D U P E 2
H29C H 0.3206 0.7711 0.2009 0.098 Uiso 0.330(4) 1 calc R U P E 2
H29D H 0.3491 0.6056 0.2292 0.098 Uiso 0.330(4) 1 calc R U P E 2
C30' C 0.3079(9) 0.6012(15) 0.1415(4) 0.0929(17) Uani 0.330(4) 1 d D U P E 2
H30D H 0.2369 0.6307 0.1289 0.139 Uiso 0.330(4) 1 calc R U P E 2
H30E H 0.3134 0.4890 0.1455 0.139 Uiso 0.330(4) 1 calc R U P E 2
H30F H 0.3409 0.6355 0.1127 0.139 Uiso 0.330(4) 1 calc R U P E 2
C31 C 0.4882(6) 1.0094(7) 0.3136(3) 0.103(3) Uani 0.703(5) 1 d D U P E 1
H31 H 0.5512 1.0456 0.3424 0.124 Uiso 0.703(5) 1 calc R U P E 1
C32 C 0.4078(6) 1.0049(7) 0.3490(3) 0.102(2) Uani 0.703(5) 1 d D U P E 1
H32A H 0.3443 0.9636 0.3245 0.153 Uiso 0.703(5) 1 calc R U P E 1
H32B H 0.3970 1.1094 0.3614 0.153 Uiso 0.703(5) 1 calc R U P E 1
H32C H 0.4325 0.9389 0.3831 0.153 Uiso 0.703(5) 1 calc R U P E 1
C33 C 0.4697(10) 1.1253(15) 0.2667(5) 0.191(4) Uani 0.703(5) 1 d D U P E 1
H33A H 0.5324 1.1860 0.2742 0.230 Uiso 0.703(5) 1 calc R U P E 1
H33B H 0.4644 1.0663 0.2309 0.230 Uiso 0.703(5) 1 calc R U P E 1
C34 C 0.3881(8) 1.2376(10) 0.2517(5) 0.193(4) Uani 0.703(5) 1 d D U P E 1
H34A H 0.3772 1.2710 0.2116 0.290 Uiso 0.703(5) 1 calc R U P E 1
H34B H 0.4059 1.3268 0.2775 0.290 Uiso 0.703(5) 1 calc R U P E 1
H34C H 0.3266 1.1903 0.2560 0.290 Uiso 0.703(5) 1 calc R U P E 1
C31' C 0.4425(13) 0.9874(16) 0.2894(6) 0.103(3) Uani 0.297(5) 1 d D U P E 2
H31' H 0.3716 0.9521 0.2828 0.124 Uiso 0.297(5) 1 calc R U P E 2
C32' C 0.4904(14) 1.0250(18) 0.3560(6) 0.102(2) Uani 0.297(5) 1 d D U P E 2
H32D H 0.4673 0.9492 0.3794 0.153 Uiso 0.297(5) 1 calc R U P E 2
H32E H 0.4698 1.1284 0.3643 0.153 Uiso 0.297(5) 1 calc R U P E 2
H32F H 0.5638 1.0208 0.3653 0.153 Uiso 0.297(5) 1 calc R U P E 2
C33' C 0.4452(18) 1.118(3) 0.2499(10) 0.191(4) Uani 0.297(5) 1 d D U P E 2
H33C H 0.4136 1.0812 0.2101 0.230 Uiso 0.297(5) 1 calc R U P E 2
H33D H 0.4005 1.1992 0.2577 0.230 Uiso 0.297(5) 1 calc R U P E 2
C34' C 0.5391(19) 1.195(2) 0.2495(11) 0.193(4) Uani 0.297(5) 1 d D U P E 2
H34D H 0.5267 1.2633 0.2159 0.290 Uiso 0.297(5) 1 calc R U P E 2
H34E H 0.5889 1.1168 0.2472 0.290 Uiso 0.297(5) 1 calc R U P E 2
H34F H 0.5645 1.2548 0.2850 0.290 Uiso 0.297(5) 1 calc R U P E 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
C22 Si1 C27 108.9(2) . .
C22 Si1 C31' 109.3(5) . .
C22 Si1 C31 106.7(2) . .
C27 Si1 C31 110.9(3) . .
C22 Si1 C23 104.36(13) . .
C27 Si1 C23 112.7(2) . .
C31' Si1 C23 131.0(6) . .
C31 Si1 C23 112.8(3) . .
C22 Si1 C27' 101.3(4) . .
C31' Si1 C27' 106.7(6) . .
C23 Si1 C27' 100.3(4) . .
C2 C1 C20 121.4(2) . .
C2 C1 C21 118.78(19) . .
C20 C1 C21 119.86(19) . .
C1 C2 C3 121.8(2) . .
C1 C2 C10 118.97(18) . .
C3 C2 C10 119.2(2) . .
C4 C3 C2 119.9(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C8 121.6(2) . .
C3 C4 S5 126.0(2) . .
C8 C4 S5 112.42(17) . .
C6 S5 C4 89.8(2) . .
C7 C6 S5 113.4(5) . .
C7 C6 H6 123.3 . .
S5 C6 H6 123.3 . .
C6 C7 C8 113.7(9) . .
C6 C7 H7 123.2 . .
C8 C7 H7 123.2 . .
C9 C8 C7 129.4(6) . .
C9 C8 C4 120.0(2) . .
C7 C8 C4 110.6(6) . .
C6' C5' H5' 122.5 . .
C5' C6' S7' 112.6(10) . .
C5' C6' H6' 123.7 . .
S7' C6' H6' 123.7 . .
C8 C9 C10 120.3(2) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 121.7(2) . .
C11 C10 C2 119.36(19) . .
C9 C10 C2 118.9(2) . .
C10 C11 C12 122.2(2) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C13 121.3(2) . .
C11 C12 C20 119.58(19) . .
C13 C12 C20 119.2(2) . .
C14 C13 C12 119.7(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C18 121.2(2) . .
C13 C14 S15 125.97(19) . .
C18 C14 S15 112.84(17) . .
C14 S15 C16 90.0(2) . .
C17 C16 S15 113.9(5) . .
C17 C16 H16 123.0 . .
S15 C16 H16 123.0 . .
C16 C17 C18 115.0(7) . .
C16 C17 H17 122.5 . .
C18 C17 H17 122.5 . .
C19 C18 C14 120.4(2) . .
C19 C18 C17 131.4(5) . .
C14 C18 C17 108.2(5) . .
C16' C15' H15' 121.4 . .
C15' C16' S17' 115.0(13) . .
C15' C16' H16' 122.5 . .
S17' C16' H16' 122.5 . .
C18 C19 C20 120.1(2) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C1 122.1(2) . .
C19 C20 C12 119.41(19) . .
C1 C20 C12 118.52(19) . .
C22 C21 C1 177.0(3) . .
C21 C22 Si1 177.1(2) . .
C25 C23 C24 111.9(3) . .
C25 C23 Si1 115.1(2) . .
C24 C23 Si1 112.1(3) . .
C25 C23 H23 105.6 . .
C24 C23 H23 105.6 . .
Si1 C23 H23 105.6 . .
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 115.4(3) . .
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 111.4(5) . .
C29 C27 Si1 108.5(3) . .
C28 C27 Si1 110.3(4) . .
C29 C27 H27 108.9 . .
C28 C27 H27 108.9 . .
Si1 C27 H27 108.9 . .
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 . .
C27 C29 C30 116.6(5) . .
C27 C29 H29A 108.1 . .
C30 C29 H29A 108.1 . .
C27 C29 H29B 108.1 . .
C30 C29 H29B 108.1 . .
H29A C29 H29B 107.3 . .
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' 109.6(7) . .
C29' C27' Si1 116.1(8) . .
C28' C27' Si1 116.5(8) . .
C29' C27' H27' 104.3 . .
C28' C27' H27' 104.3 . .
Si1 C27' H27' 104.3 . .
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 . .
C27' C29' C30' 118.9(7) . .
C27' C29' H29C 107.6 . .
C30' C29' H29C 107.6 . .
C27' C29' H29D 107.6 . .
C30' C29' H29D 107.6 . .
H29C C29' H29D 107.0 . .
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 115.6(5) . .
C33 C31 Si1 110.1(7) . .
C32 C31 Si1 116.9(5) . .
C33 C31 H31 104.1 . .
C32 C31 H31 104.1 . .
Si1 C31 H31 104.1 . .
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 . .
C34 C33 C31 126.6(8) . .
C34 C33 H33A 105.7 . .
C31 C33 H33A 105.7 . .
C34 C33 H33B 105.7 . .
C31 C33 H33B 105.7 . .
H33A C33 H33B 106.1 . .
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' 114.2(8) . .
C33' C31' Si1 117.1(14) . .
C32' C31' Si1 96.1(9) . .
C33' C31' H31' 109.6 . .
C32' C31' H31' 109.6 . .
Si1 C31' H31' 109.6 . .
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 . .
C34' C33' C31' 122.3(11) . .
C34' C33' H33C 106.8 . .
C31' C33' H33C 106.8 . .
C34' C33' H33D 106.8 . .
C31' C33' H33D 106.8 . .
H33C C33' H33D 106.6 . .
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 C22 1.842(3) .
Si1 C27 1.851(5) .
Si1 C31' 1.872(12) .
Si1 C31 1.899(7) .
Si1 C23 1.900(3) .
Si1 C27' 1.964(10) .
C1 C2 1.409(3) .
C1 C20 1.421(3) .
C1 C21 1.440(3) .
C2 C3 1.423(3) .
C2 C10 1.444(3) .
C3 C4 1.362(3) .
C3 H3 0.9500 .
C4 C8 1.430(4) .
C4 S5 1.757(2) .
S5 C6 1.746(6) .
C6 C7 1.374(14) .
C6 H6 0.9500 .
C7 C8 1.417(9) .
C7 H7 0.9500 .
C8 C9 1.373(3) .
C5' C6' 1.371(18) .
C5' H5' 0.9500 .
C6' S7' 1.740(17) .
C6' H6' 0.9500 .
C9 C10 1.427(3) .
C9 H9 0.9500 .
C10 C11 1.392(3) .
C11 C12 1.393(3) .
C11 H11 0.9500 .
C12 C13 1.423(3) .
C12 C20 1.443(3) .
C13 C14 1.361(3) .
C13 H13 0.9500 .
C14 C18 1.438(4) .
C14 S15 1.744(2) .
S15 C16 1.758(6) .
C16 C17 1.308(12) .
C16 H16 0.9500 .
C17 C18 1.467(10) .
C17 H17 0.9500 .
C18 C19 1.364(3) .
C15' C16' 1.29(2) .
C15' H15' 0.9500 .
C16' S17' 1.752(19) .
C16' H16' 0.9500 .
C19 C20 1.417(3) .
C19 H19 0.9500 .
C21 C22 1.204(4) .
C23 C25 1.484(4) .
C23 C24 1.561(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.522(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.495(6) .
C27 C28 1.567(6) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.501(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C27' C29' 1.491(7) .
C27' C28' 1.574(8) .
C27' H27' 1.0000 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' C30' 1.499(7) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C31 C33 1.482(6) .
C31 C32 1.589(6) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.460(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C31' C33' 1.491(7) .
C31' C32' 1.587(8) .
C31' H31' 1.0000 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 0.9800 .
C33' C34' 1.466(10) .
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 178.1(2) . . . .
C21 C1 C2 C3 -2.9(3) . . . .
C20 C1 C2 C10 -1.1(3) . . . .
C21 C1 C2 C10 177.9(2) . . . .
C1 C2 C3 C4 -178.6(2) . . . .
C10 C2 C3 C4 0.5(3) . . . .
C2 C3 C4 C8 -1.1(3) . . . .
C2 C3 C4 S5 177.94(18) . . . .
C3 C4 S5 C6 -179.5(4) . . . .
C8 C4 S5 C6 -0.4(4) . . . .
C4 S5 C6 C7 -0.3(10) . . . .
S5 C6 C7 C8 1.0(15) . . . .
C6 C7 C8 C9 178.6(7) . . . .
C6 C7 C8 C4 -1.2(13) . . . .
C3 C4 C8 C9 0.3(3) . . . .
S5 C4 C8 C9 -178.85(19) . . . .
C3 C4 C8 C7 -179.9(7) . . . .
S5 C4 C8 C7 1.0(7) . . . .
C7 C8 C9 C10 -178.7(8) . . . .
C4 C8 C9 C10 1.0(3) . . . .
C8 C9 C10 C11 178.5(2) . . . .
C8 C9 C10 C2 -1.6(3) . . . .
C1 C2 C10 C11 -0.1(3) . . . .
C3 C2 C10 C11 -179.3(2) . . . .
C1 C2 C10 C9 180.0(2) . . . .
C3 C2 C10 C9 0.8(3) . . . .
C9 C10 C11 C12 -178.9(2) . . . .
C2 C10 C11 C12 1.2(3) . . . .
C10 C11 C12 C13 178.4(2) . . . .
C10 C11 C12 C20 -1.1(3) . . . .
C11 C12 C13 C14 -178.9(2) . . . .
C20 C12 C13 C14 0.6(3) . . . .
C12 C13 C14 C18 -1.1(3) . . . .
C12 C13 C14 S15 178.99(18) . . . .
C13 C14 S15 C16 179.1(5) . . . .
C18 C14 S15 C16 -0.8(5) . . . .
C14 S15 C16 C17 0.5(11) . . . .
S15 C16 C17 C18 -0.1(16) . . . .
C13 C14 C18 C19 1.0(3) . . . .
S15 C14 C18 C19 -179.11(18) . . . .
C13 C14 C18 C17 -179.1(6) . . . .
S15 C14 C18 C17 0.8(6) . . . .
C16 C17 C18 C19 179.5(8) . . . .
C16 C17 C18 C14 -0.4(13) . . . .
C14 C18 C19 C20 -0.3(3) . . . .
C17 C18 C19 C20 179.8(8) . . . .
C18 C19 C20 C1 179.5(2) . . . .
C18 C19 C20 C12 -0.2(3) . . . .
C2 C1 C20 C19 -178.5(2) . . . .
C21 C1 C20 C19 2.5(3) . . . .
C2 C1 C20 C12 1.2(3) . . . .
C21 C1 C20 C12 -177.7(2) . . . .
C11 C12 C20 C19 179.6(2) . . . .
C13 C12 C20 C19 0.1(3) . . . .
C11 C12 C20 C1 -0.1(3) . . . .
C13 C12 C20 C1 -179.64(19) . . . .
C22 Si1 C23 C25 -57.2(3) . . . .
C27 Si1 C23 C25 -175.2(3) . . . .
C31' Si1 C23 C25 75.1(6) . . . .
C31 Si1 C23 C25 58.3(3) . . . .
C27' Si1 C23 C25 -161.8(5) . . . .
C22 Si1 C23 C24 173.4(3) . . . .
C27 Si1 C23 C24 55.4(4) . . . .
C31' Si1 C23 C24 -54.3(6) . . . .
C31 Si1 C23 C24 -71.2(4) . . . .
C27' Si1 C23 C24 68.8(5) . . . .
C24 C23 C25 C26 -66.1(5) . . . .
Si1 C23 C25 C26 164.4(3) . . . .
C22 Si1 C27 C29 -64.6(4) . . . .
C31' Si1 C27 C29 -174.6(7) . . . .
C31 Si1 C27 C29 178.2(4) . . . .
C23 Si1 C27 C29 50.7(4) . . . .
C27' Si1 C27 C29 2.6(15) . . . .
C22 Si1 C27 C28 57.7(4) . . . .
C31' Si1 C27 C28 -52.3(6) . . . .
C31 Si1 C27 C28 -59.5(5) . . . .
C23 Si1 C27 C28 173.0(3) . . . .
C27' Si1 C27 C28 124.9(17) . . . .
C28 C27 C29 C30 57.0(7) . . . .
Si1 C27 C29 C30 178.7(5) . . . .
C28' C27' C29' C30' -47.2(15) . . . .
Si1 C27' C29' C30' 178.1(10) . . . .
C22 Si1 C31 C33 -162.2(7) . . . .
C27 Si1 C31 C33 -43.8(8) . . . .
C31' Si1 C31 C33 -62.3(16) . . . .
C23 Si1 C31 C33 83.7(8) . . . .
C27' Si1 C31 C33 -42.1(9) . . . .
C22 Si1 C31 C32 -27.6(6) . . . .
C27 Si1 C31 C32 90.9(6) . . . .
C31' Si1 C31 C32 72.4(16) . . . .
C23 Si1 C31 C32 -141.6(5) . . . .
C27' Si1 C31 C32 92.6(7) . . . .
C32 C31 C33 C34 3(2) . . . .
Si1 C31 C33 C34 137.8(14) . . . .
C22 Si1 C31' C33' -178.7(11) . . . .
C27 Si1 C31' C33' -69.0(11) . . . .
C31 Si1 C31' C33' 93.8(17) . . . .
C23 Si1 C31' C33' 50.7(13) . . . .
C27' Si1 C31' C33' -69.9(12) . . . .
C22 Si1 C31' C32' 60.2(11) . . . .
C27 Si1 C31' C32' 169.8(11) . . . .
C31 Si1 C31' C32' -27.4(11) . . . .
C23 Si1 C31' C32' -70.5(11) . . . .
C27' Si1 C31' C32' 168.9(10) . . . .
C32' C31' C33' C34' 57(3) . . . .
Si1 C31' C33' C34' -54(3) . . . .
