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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/7/23/44/7234417.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_7234417
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, C31 H33 S2 Si, C H3'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6511(5)
_cell_length_b                   19.2711(5)
_cell_length_c                   16.3771(4)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      2.47
_cell_volume                     5648.2(3)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            59932
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.933
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0866
_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)+(0.1580P)²+6.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6868
_reflns_number_total             9853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8956.cif
_cod_data_source_block           x13371x
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234417
_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   0.573
_shelx_estimated_absorpt_t_max   0.783
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
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
Si1A Si 0.80257(8) 0.92568(9) 0.46621(9) 0.0633(4) Uani 1 1 d . . . . .
C1A C 0.5614(2) 0.98367(19) 0.3761(2) 0.0330(8) Uani 1 1 d . . . . .
C2A C 0.5341(2) 1.03732(19) 0.4186(2) 0.0334(8) Uani 1 1 d . . . . .
C3A C 0.5801(2) 1.0715(2) 0.4906(2) 0.0333(8) Uani 1 1 d . . . . .
H3A H 0.6310 1.0584 0.5128 0.040 Uiso 1 1 calc R U . . .
C4A C 0.5512(2) 1.1232(2) 0.5279(2) 0.0361(9) Uani 1 1 d . . . . .
S5A S 0.59838(7) 1.17172(5) 0.61694(6) 0.0430(3) Uani 1 1 d . . . . .
C6A C 0.5177(3) 1.2188(2) 0.6123(3) 0.0449(10) Uani 1 1 d . . . . .
H6A H 0.5165 1.2546 0.6517 0.054 Uiso 1 1 calc R U . . .
C7A C 0.4569(3) 1.20081(19) 0.5489(2) 0.0369(9) Uani 1 1 d . . . . .
H7A H 0.4090 1.2215 0.5390 0.044 Uiso 1 1 calc R U . . .
C8A C 0.4751(2) 1.1445(2) 0.4969(2) 0.0356(9) Uani 1 1 d . . . . .
C9A C 0.4289(2) 1.1122(2) 0.4270(2) 0.0334(8) Uani 1 1 d . . . . .
H9A H 0.3782 1.1262 0.4062 0.040 Uiso 1 1 calc R U . . .
C10A C 0.4568(2) 1.0576(2) 0.3854(2) 0.0334(8) Uani 1 1 d . . . . .
C11A C 0.4121(2) 1.0246(2) 0.3139(2) 0.0339(8) Uani 1 1 d . . . . .
H11A H 0.3613 1.0381 0.2930 0.041 Uiso 1 1 calc R U . . .
C12A C 0.4387(2) 0.97206(19) 0.2710(2) 0.0321(8) Uani 1 1 d . . . . .
C13A C 0.3923(2) 0.9395(2) 0.1972(2) 0.0352(8) Uani 1 1 d . . . . .
H13A H 0.3414 0.9529 0.1759 0.042 Uiso 1 1 calc R U . . .
C14A C 0.4206(2) 0.8888(2) 0.1564(2) 0.0369(9) Uani 1 1 d . . . . .
C15A C 0.3837(3) 0.8499(2) 0.0805(2) 0.044(1) Uani 1 1 d . . . . .
H15A H 0.3324 0.8550 0.0506 0.053 Uiso 1 1 calc R U . . .
C16A C 0.4297(3) 0.8060(2) 0.0571(3) 0.0471(11) Uani 1 1 d . . . . .
H16A H 0.4141 0.7774 0.0080 0.057 Uiso 1 1 calc R U . . .
S17A S 0.52045(7) 0.80552(5) 0.12374(6) 0.0430(3) Uani 1 1 d . . . . .
C18A C 0.4966(2) 0.8690(2) 0.1883(2) 0.0351(9) Uani 1 1 d . . . . .
C19A C 0.5436(2) 0.89820(19) 0.2596(2) 0.0343(8) Uani 1 1 d . . . . .
H19A H 0.5941 0.8835 0.2797 0.041 Uiso 1 1 calc R U . . .
C20A C 0.5154(2) 0.95110(19) 0.3033(2) 0.0324(8) Uani 1 1 d . . . . .
C21A C 0.6376(2) 0.9636(2) 0.4074(3) 0.0398(9) Uani 1 1 d . . . . .
C22A C 0.7034(3) 0.9475(2) 0.4332(3) 0.0483(10) Uani 1 1 d . . . . .
C23A C 0.8349(10) 0.9319(7) 0.3668(8) 0.067(3) Uani 0.5 1 d D U P A 1
H23A H 0.8870 0.9136 0.3787 0.081 Uiso 0.5 1 calc R U P A 1
C24A C 0.8339(11) 1.0090(8) 0.3471(12) 0.087(3) Uani 0.5 1 d D U P A 1
H24A H 0.8672 1.0336 0.3955 0.130 Uiso 0.5 1 calc R U P A 1
H24B H 0.8510 1.0163 0.2964 0.130 Uiso 0.5 1 calc R U P A 1
H24C H 0.7829 1.0269 0.3366 0.130 Uiso 0.5 1 calc R U P A 1
C25A C 0.7825(11) 0.892(1) 0.2908(11) 0.096(3) Uani 0.5 1 d D U P A 1
H25A H 0.7302 0.9085 0.2764 0.116 Uiso 0.5 1 calc R U P A 1
H25B H 0.7844 0.8411 0.2994 0.116 Uiso 0.5 1 calc R U P A 1
C26A C 0.8271(11) 0.9178(10) 0.2197(10) 0.120(6) Uani 0.5 1 d D U P A 1
H26A H 0.8024 0.8978 0.1639 0.180 Uiso 0.5 1 calc R U P A 1
H26B H 0.8258 0.9686 0.2156 0.180 Uiso 0.5 1 calc R U P A 1
H26C H 0.8792 0.9021 0.2383 0.180 Uiso 0.5 1 calc R U P A 1
C23C C 0.8406(10) 0.9580(7) 0.3752(8) 0.067(3) Uani 0.5 1 d D U P A 2
H23C H 0.8935 0.9418 0.3880 0.081 Uiso 0.5 1 calc R U P A 2
C24C C 0.7971(11) 0.9234(9) 0.2924(11) 0.096(3) Uani 0.5 1 d D U P A 2
H24D H 0.7972 0.8730 0.3004 0.144 Uiso 0.5 1 calc R U P A 2
H24E H 0.7455 0.9405 0.2759 0.144 Uiso 0.5 1 calc R U P A 2
H24F H 0.8207 0.9346 0.2476 0.144 Uiso 0.5 1 calc R U P A 2
C25C C 0.8411(11) 1.0378(8) 0.3640(11) 0.087(3) Uani 0.5 1 d D U P A 2
H25C H 0.8775 1.0616 0.4116 0.104 Uiso 0.5 1 calc R U P A 2
H25D H 0.7910 1.0590 0.3536 0.104 Uiso 0.5 1 calc R U P A 2
C26C C 0.8702(12) 1.0326(13) 0.2748(13) 0.149(7) Uani 0.5 1 d D U P A 2
H26D H 0.8752 1.0795 0.2538 0.224 Uiso 0.5 1 calc R U P A 2
H26E H 0.9186 1.0090 0.2882 0.224 Uiso 0.5 1 calc R U P A 2
H26F H 0.8335 1.0064 0.2311 0.224 Uiso 0.5 1 calc R U P A 2
C27A C 0.8100(5) 0.8303(5) 0.4925(6) 0.103(2) Uani 0.638(7) 1 d D U P A 1
H27A H 0.7673 0.8154 0.4435 0.123 Uiso 0.638(7) 1 calc R U P A 1
C28A C 0.8687(9) 0.7875(8) 0.4683(12) 0.127(4) Uani 0.638(7) 1 d D U P A 1
H28A H 0.9183 0.8003 0.5046 0.190 Uiso 0.638(7) 1 calc R U P A 1
H28B H 0.8662 0.7962 0.4086 0.190 Uiso 0.638(7) 1 calc R U P A 1
H28C H 0.8597 0.7381 0.4759 0.190 Uiso 0.638(7) 1 calc R U P A 1
C29A C 0.7779(7) 0.8060(5) 0.5593(7) 0.075(2) Uani 0.638(7) 1 d D U P A 1
H29A H 0.7291 0.8294 0.5506 0.090 Uiso 0.638(7) 1 calc R U P A 1
H29B H 0.8108 0.8227 0.6144 0.090 Uiso 0.638(7) 1 calc R U P A 1
C30A C 0.765(2) 0.7298(13) 0.569(4) 0.084(2) Uani 0.638(7) 1 d D U P A 1
H30A H 0.7165 0.7167 0.5311 0.127 Uiso 0.638(7) 1 calc R U P A 1
H30B H 0.7671 0.7197 0.6279 0.127 Uiso 0.638(7) 1 calc R U P A 1
H30C H 0.8046 0.7034 0.5533 0.127 Uiso 0.638(7) 1 calc R U P A 1
C27C C 0.8100(5) 0.8303(5) 0.4925(6) 0.103(2) Uani 0.362(7) 1 d D U P A 2
H27C H 0.7995 0.8102 0.4340 0.123 Uiso 0.362(7) 1 calc R U P A 2
C28C C 0.8918(8) 0.8109(14) 0.5281(18) 0.127(4) Uani 0.362(7) 1 d D U P A 2
H28D H 0.9221 0.8390 0.5005 0.190 Uiso 0.362(7) 1 calc R U P A 2
H28E H 0.9077 0.8194 0.5895 0.190 Uiso 0.362(7) 1 calc R U P A 2
H28F H 0.8985 0.7616 0.5171 0.190 Uiso 0.362(7) 1 calc R U P A 2
C29C C 0.7515(9) 0.7972(9) 0.5212(13) 0.075(2) Uani 0.362(7) 1 d D U P A 2
H29C H 0.7091 0.7882 0.4702 0.090 Uiso 0.362(7) 1 calc R U P A 2
H29D H 0.7339 0.8314 0.5563 0.090 Uiso 0.362(7) 1 calc R U P A 2
C30C C 0.767(4) 0.731(2) 0.571(7) 0.084(2) Uani 0.362(7) 1 d D U P A 2
H30D H 0.7221 0.7156 0.5853 0.127 Uiso 0.362(7) 1 calc R U P A 2
H30E H 0.7826 0.6950 0.5370 0.127 Uiso 0.362(7) 1 calc R U P A 2
H30F H 0.8075 0.7385 0.6236 0.127 Uiso 0.362(7) 1 calc R U P A 2
C31A C 0.8461(11) 0.9898(8) 0.5590(8) 0.084(3) Uani 0.638(7) 1 d D U P A 1
H31A H 0.8434 1.0384 0.5367 0.100 Uiso 0.638(7) 1 calc R U P A 1
C32A C 0.9257(8) 0.9685(9) 0.594(1) 0.121(4) Uani 0.638(7) 1 d D U P A 1
H32A H 0.9516 1.0016 0.6377 0.182 Uiso 0.638(7) 1 calc R U P A 1
H32B H 0.9499 0.9676 0.5480 0.182 Uiso 0.638(7) 1 calc R U P A 1
H32C H 0.9279 0.9221 0.6191 0.182 Uiso 0.638(7) 1 calc R U P A 1
C33A C 0.7927(8) 0.9827(8) 0.6303(8) 0.096(3) Uani 0.638(7) 1 d D U P A 1
H33A H 0.7392 0.9893 0.6000 0.115 Uiso 0.638(7) 1 calc R U P A 1
H33B H 0.7990 0.9358 0.6562 0.115 Uiso 0.638(7) 1 calc R U P A 1
C34A C 0.8163(15) 1.0342(14) 0.6955(14) 0.218(10) Uani 0.638(7) 1 d D U P A 1
H34A H 0.8079 1.0171 0.7484 0.326 Uiso 0.638(7) 1 calc R U P A 1
H34B H 0.7874 1.0768 0.6778 0.326 Uiso 0.638(7) 1 calc R U P A 1
H34C H 0.8696 1.0440 0.7048 0.326 Uiso 0.638(7) 1 calc R U P A 1
C31C C 0.8507(17) 0.9688(16) 0.5567(13) 0.084(3) Uani 0.362(7) 1 d D U P A 2
H31C H 0.8284 1.0146 0.5344 0.100 Uiso 0.362(7) 1 calc R U P A 2
C32C C 0.8320(13) 0.9776(15) 0.6392(13) 0.096(3) Uani 0.362(7) 1 d D U P A 2
H32D H 0.8710 1.0051 0.6784 0.144 Uiso 0.362(7) 1 calc R U P A 2
H32E H 0.7838 1.0015 0.6290 0.144 Uiso 0.362(7) 1 calc R U P A 2
H32F H 0.8288 0.9319 0.6643 0.144 Uiso 0.362(7) 1 calc R U P A 2
C33C C 0.9417(12) 0.9975(17) 0.5679(16) 0.121(4) Uani 0.362(7) 1 d D U P A 2
H33C H 0.9745 0.9578 0.5650 0.145 Uiso 0.362(7) 1 calc R U P A 2
H33D H 0.9424 1.0304 0.5217 0.145 Uiso 0.362(7) 1 calc R U P A 2
C34C C 0.9674(17) 1.032(2) 0.650(2) 0.169(11) Uani 0.362(7) 1 d D U P A 2
H34D H 1.0185 1.0483 0.6580 0.254 Uiso 0.362(7) 1 calc R U P A 2
H34E H 0.9346 1.0708 0.6518 0.254 Uiso 0.362(7) 1 calc R U P A 2
H34F H 0.9665 0.9985 0.6949 0.254 Uiso 0.362(7) 1 calc R U P A 2
Si1B Si 0.91721(11) 1.16155(11) 0.01921(17) 0.0919(7) Uani 1 1 d . . . . .
C1B C 0.7310(2) 1.0221(2) 0.0378(3) 0.0416(9) Uani 1 1 d . . . . .
C2B C 0.7072(2) 0.9660(2) -0.0173(2) 0.0376(9) Uani 1 1 d . . . . .
C3B C 0.7493(3) 0.9402(2) -0.0714(3) 0.0433(10) Uani 1 1 d . . . . .
H3B H 0.7966 0.9597 -0.0689 0.052 Uiso 1 1 calc R U . . .
C4B C 0.7214(2) 0.8878(2) -0.1264(3) 0.042(1) Uani 1 1 d . . . . .
S5B S 0.76319(7) 0.84965(7) -0.19841(8) 0.0566(4) Uani 1 1 d . . . . .
C6B C 0.6886(3) 0.7939(3) -0.2344(3) 0.0549(12) Uani 1 1 d . . . . .
H6B H 0.6860 0.7609 -0.2782 0.066 Uiso 1 1 calc R U . . .
C7B C 0.6347(3) 0.8011(2) -0.1957(3) 0.0438(10) Uani 1 1 d . . . . .
H7B H 0.5904 0.7739 -0.2088 0.053 Uiso 1 1 calc R U . . .
C8B C 0.6515(2) 0.8549(2) -0.1315(2) 0.0399(9) Uani 1 1 d . . . . .
C9B C 0.6100(3) 0.8784(2) -0.0789(2) 0.0405(9) Uani 1 1 d . . . . .
H9B H 0.5631 0.8578 -0.0820 0.049 Uiso 1 1 calc R U . . .
C10B C 0.6372(2) 0.9331(2) -0.0204(2) 0.0374(9) Uani 1 1 d . . . . .
C11B C 0.5952(2) 0.9575(2) 0.0323(2) 0.0362(9) Uani 1 1 d . . . . .
H11B H 0.5489 0.9358 0.0299 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6196(2) 1.0128(2) 0.0883(2) 0.0377(9) Uani 1 1 d . . . . .
C13B C 0.5751(2) 1.0376(2) 0.1407(2) 0.0373(9) Uani 1 1 d . . . . .
H13B H 0.5291 1.0155 0.1385 0.045 Uiso 1 1 calc R U . . .
C14B C 0.5987(3) 1.0929(2) 0.1938(2) 0.0405(9) Uani 1 1 d . . . . .
C15B C 0.5635(3) 1.1253(2) 0.2525(3) 0.0432(10) Uani 1 1 d . . . . .
H15B H 0.5167 1.1112 0.2592 0.052 Uiso 1 1 calc R U . . .
C16B C 0.6035(3) 1.1765(2) 0.2955(3) 0.0545(12) Uani 1 1 d . . . . .
H16B H 0.5885 1.2022 0.3374 0.065 Uiso 1 1 calc R U . . .
S17B S 0.68676(8) 1.19370(6) 0.26932(7) 0.0535(3) Uani 1 1 d . . . . .
C18B C 0.6685(3) 1.1258(2) 0.1961(2) 0.0435(10) Uani 1 1 d . . . . .
C19B C 0.7118(3) 1.1041(2) 0.1465(3) 0.0425(9) Uani 1 1 d . . . . .
H19B H 0.7574 1.1273 0.1491 0.051 Uiso 1 1 calc R U . . .
C20B C 0.6887(2) 1.0469(2) 0.0910(2) 0.0369(9) Uani 1 1 d . . . . .
C21B C 0.7959(3) 1.0608(2) 0.0351(3) 0.0485(11) Uani 1 1 d . . . . .
C22B C 0.8477(3) 1.0973(3) 0.0307(4) 0.0606(13) Uani 1 1 d . . . . .
C23B C 0.8577(7) 1.2476(7) -0.0168(10) 0.088(3) Uani 0.539(7) 1 d D U P A 1
H23B H 0.8507 1.2534 -0.0793 0.105 Uiso 0.539(7) 1 calc R U P A 1
C24B C 0.9312(9) 1.3122(10) 0.0398(13) 0.127(4) Uani 0.539(7) 1 d D U P A 1
H24G H 0.9789 1.3009 0.0290 0.190 Uiso 0.539(7) 1 calc R U P A 1
H24H H 0.9157 1.3591 0.0187 0.190 Uiso 0.539(7) 1 calc R U P A 1
H24I H 0.9370 1.3103 0.1012 0.190 Uiso 0.539(7) 1 calc R U P A 1
C25B C 0.7975(7) 1.2622(7) -0.0029(10) 0.087(3) Uani 0.539(7) 1 d D U P A 1
H25E H 0.7895 1.2218 0.0308 0.104 Uiso 0.539(7) 1 calc R U P A 1
H25F H 0.7614 1.2558 -0.0597 0.104 Uiso 0.539(7) 1 calc R U P A 1
C26B C 0.7619(13) 1.3218(13) 0.0349(15) 0.102(5) Uani 0.539(7) 1 d D U P A 1
H26G H 0.7104 1.3096 0.0325 0.153 Uiso 0.539(7) 1 calc R U P A 1
H26H H 0.7907 1.3296 0.0942 0.153 Uiso 0.539(7) 1 calc R U P A 1
H26I H 0.7621 1.3643 0.0019 0.153 Uiso 0.539(7) 1 calc R U P A 1
C23D C 0.8808(9) 1.2489(8) 0.0480(11) 0.088(3) Uani 0.461(7) 1 d D U P A 2
H23D H 0.9150 1.2620 0.1048 0.105 Uiso 0.461(7) 1 calc R U P A 2
C24D C 0.9107(12) 1.3038(12) -0.0324(15) 0.127(4) Uani 0.461(7) 1 d D U P A 2
H24J H 0.9606 1.2894 -0.0342 0.190 Uiso 0.461(7) 1 calc R U P A 2
H24K H 0.8752 1.2976 -0.0887 0.190 Uiso 0.461(7) 1 calc R U P A 2
H24L H 0.9118 1.3527 -0.0159 0.190 Uiso 0.461(7) 1 calc R U P A 2
C25D C 0.8175(9) 1.2680(9) 0.0492(11) 0.087(3) Uani 0.461(7) 1 d D U P A 2
H25G H 0.8257 1.2799 0.1099 0.104 Uiso 0.461(7) 1 calc R U P A 2
H25H H 0.7899 1.2236 0.0415 0.104 Uiso 0.461(7) 1 calc R U P A 2
C26D C 0.7558(15) 1.3197(15) 0.0051(18) 0.102(5) Uani 0.461(7) 1 d D U P A 2
H26J H 0.7136 1.3153 0.0294 0.153 Uiso 0.461(7) 1 calc R U P A 2
H26K H 0.7755 1.3671 0.0139 0.153 Uiso 0.461(7) 1 calc R U P A 2
H26L H 0.7389 1.3096 -0.0560 0.153 Uiso 0.461(7) 1 calc R U P A 2
C27B C 1.0074(5) 1.1491(5) 0.1062(7) 0.118(3) Uani 0.539(7) 1 d D U P A 1
H27B H 1.0468 1.1786 0.0929 0.142 Uiso 0.539(7) 1 calc R U P A 1
C28B C 1.0364(15) 1.0716(8) 0.1177(13) 0.114(5) Uani 0.539(7) 1 d D U P A 1
H28G H 1.0507 1.0570 0.0671 0.170 Uiso 0.539(7) 1 calc R U P A 1
H28H H 1.0799 1.0684 0.1679 0.170 Uiso 0.539(7) 1 calc R U P A 1
H28I H 0.9966 1.0412 0.1253 0.170 Uiso 0.539(7) 1 calc R U P A 1
C29B C 0.9830(13) 1.1824(10) 0.1724(12) 0.129(5) Uani 0.539(7) 1 d D U P A 1
H29E H 1.0258 1.2101 0.2063 0.155 Uiso 0.539(7) 1 calc R U P A 1
H29F H 0.9437 1.2160 0.1439 0.155 Uiso 0.539(7) 1 calc R U P A 1
C30B C 0.9551(13) 1.1455(13) 0.2311(13) 0.162(6) Uani 0.539(7) 1 d D U P A 1
H30G H 0.9419 1.1781 0.2704 0.243 Uiso 0.539(7) 1 calc R U P A 1
H30H H 0.9107 1.1192 0.2005 0.243 Uiso 0.539(7) 1 calc R U P A 1
H30I H 0.9934 1.1133 0.2633 0.243 Uiso 0.539(7) 1 calc R U P A 1
C27D C 1.0074(5) 1.1491(5) 0.1062(7) 0.118(3) Uani 0.461(7) 1 d D U P A 2
H27D H 1.0421 1.1830 0.0909 0.142 Uiso 0.461(7) 1 calc R U P A 2
C28D C 1.0347(18) 1.0765(9) 0.0799(16) 0.114(5) Uani 0.461(7) 1 d D U P A 2
H28J H 1.0248 1.0746 0.0179 0.170 Uiso 0.461(7) 1 calc R U P A 2
H28K H 1.0884 1.0713 0.1068 0.170 Uiso 0.461(7) 1 calc R U P A 2
H28L H 1.0077 1.0390 0.0987 0.170 Uiso 0.461(7) 1 calc R U P A 2
C29D C 1.0170(15) 1.1628(12) 0.1956(10) 0.129(5) Uani 0.461(7) 1 d D U P A 2
H29G H 0.9663 1.1656 0.2032 0.155 Uiso 0.461(7) 1 calc R U P A 2
H29H H 1.0410 1.1212 0.2271 0.155 Uiso 0.461(7) 1 calc R U P A 2
C30D C 1.0567(16) 1.2203(14) 0.2374(14) 0.162(6) Uani 0.461(7) 1 d D U P A 2
H30J H 1.0565 1.2199 0.2972 0.243 Uiso 0.461(7) 1 calc R U P A 2
H30K H 1.1083 1.2182 0.2342 0.243 Uiso 0.461(7) 1 calc R U P A 2
H30L H 1.0330 1.2630 0.2102 0.243 Uiso 0.461(7) 1 calc R U P A 2
C31B C 0.9277(10) 1.1326(9) -0.1001(11) 0.120(4) Uani 0.638(7) 1 d D U P A 1
H31B H 0.9297 1.0808 -0.1015 0.145 Uiso 0.638(7) 1 calc R U P A 1
C32B C 0.8529(12) 1.1577(16) -0.1771(17) 0.189(6) Uani 0.638(7) 1 d D U P A 1
H32G H 0.8683 1.1716 -0.2273 0.283 Uiso 0.638(7) 1 calc R U P A 1
H32H H 0.8292 1.1971 -0.1572 0.283 Uiso 0.638(7) 1 calc R U P A 1
H32I H 0.8174 1.1192 -0.1921 0.283 Uiso 0.638(7) 1 calc R U P A 1
C33B C 1.0002(10) 1.1594(11) -0.1107(12) 0.144(5) Uani 0.638(7) 1 d D U P A 1
H33E H 0.9990 1.2108 -0.1120 0.173 Uiso 0.638(7) 1 calc R U P A 1
H33F H 1.0418 1.1448 -0.0614 0.173 Uiso 0.638(7) 1 calc R U P A 1
C34B C 1.0134(13) 1.1329(14) -0.1904(15) 0.204(7) Uani 0.638(7) 1 d D U P A 1
H34G H 1.0458 1.0919 -0.1776 0.305 Uiso 0.638(7) 1 calc R U P A 1
H34H H 1.0376 1.1690 -0.2155 0.305 Uiso 0.638(7) 1 calc R U P A 1
H34I H 0.9656 1.1202 -0.2308 0.305 Uiso 0.638(7) 1 calc R U P A 1
C31D C 0.9373(14) 1.1673(16) -0.0736(16) 0.120(4) Uani 0.362(7) 1 d D U P A 2
H31D H 0.9639 1.2129 -0.0677 0.145 Uiso 0.362(7) 1 calc R U P A 2
C32D C 1.0059(17) 1.1121(17) -0.074(2) 0.144(5) Uani 0.362(7) 1 d D U P A 2
H32J H 1.0409 1.1095 -0.0172 0.216 Uiso 0.362(7) 1 calc R U P A 2
H32K H 0.9847 1.0660 -0.0914 0.216 Uiso 0.362(7) 1 calc R U P A 2
H32L H 1.0322 1.1282 -0.1147 0.216 Uiso 0.362(7) 1 calc R U P A 2
C33D C 0.8799(17) 1.176(2) -0.158(2) 0.189(6) Uani 0.362(7) 1 d D U P A 2
H33G H 0.8614 1.2241 -0.1636 0.226 Uiso 0.362(7) 1 calc R U P A 2
H33H H 0.9035 1.1670 -0.2040 0.226 Uiso 0.362(7) 1 calc R U P A 2
C34D C 0.8156(18) 1.128(3) -0.168(3) 0.204(7) Uani 0.362(7) 1 d D U P A 2
H34J H 0.7796 1.1349 -0.2237 0.305 Uiso 0.362(7) 1 calc R U P A 2
H34K H 0.8336 1.0796 -0.1635 0.305 Uiso 0.362(7) 1 calc R U P A 2
H34L H 0.7914 1.1367 -0.1231 0.305 Uiso 0.362(7) 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 0.0181 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'
Si Si 0.2541 0.3302 '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'
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
C31C Si1A C22A 112.6(12) . .
C31C Si1A C27C 106.8(11) . .
C22A Si1A C27C 107.2(3) . .
C22A Si1A C27A 107.2(3) . .
C22A Si1A C23A 105.8(5) . .
C27A Si1A C23A 103.7(5) . .
C31C Si1A C23C 107.2(12) . .
C22A Si1A C23C 105.1(5) . .
C27C Si1A C23C 118.2(5) . .
C22A Si1A C31A 104.4(6) . .
C27A Si1A C31A 116.9(5) . .
C23A Si1A C31A 117.8(8) . .
C20A C1A C2A 121.6(4) . .
C20A C1A C21A 119.6(3) . .
C2A C1A C21A 118.8(4) . .
C3A C2A C1A 122.2(4) . .
C3A C2A C10A 119.7(3) . .
C1A C2A C10A 118.1(4) . .
C4A C3A C2A 119.6(4) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C3A C4A C8A 122.2(4) . .
C3A C4A S5A 126.7(3) . .
C8A C4A S5A 111.2(3) . .
C6A S5A C4A 90.9(2) . .
C7A C6A S5A 115.4(3) . .
C7A C6A H6A 122.3 . .
S5A C6A H6A 122.3 . .
C6A C7A C8A 110.6(4) . .
C6A C7A H7A 124.7 . .
C8A C7A H7A 124.7 . .
C9A C8A C4A 119.7(4) . .
C9A C8A C7A 128.4(4) . .
C4A C8A C7A 111.9(4) . .
C8A C9A C10A 120.3(4) . .
C8A C9A H9A 119.9 . .
C10A C9A H9A 119.9 . .
C11A C10A C9A 122.0(4) . .
C11A C10A C2A 119.5(3) . .
C9A C10A C2A 118.6(4) . .
C10A C11A C12A 122.9(4) . .
C10A C11A H11A 118.6 . .
C12A C11A H11A 118.6 . .
C11A C12A C13A 122.0(4) . .
C11A C12A C20A 118.4(4) . .
C13A C12A C20A 119.6(3) . .
C14A C13A C12A 120.3(4) . .
C14A C13A H13A 119.9 . .
C12A C13A H13A 119.9 . .
C13A C14A C18A 119.7(4) . .
C13A C14A C15A 129.2(4) . .
C18A C14A C15A 111.1(4) . .
C16A C15A C14A 112.7(4) . .
C16A C15A H15A 123.6 . .
C14A C15A H15A 123.6 . .
C15A C16A S17A 114.5(3) . .
C15A C16A H16A 122.8 . .
S17A C16A H16A 122.8 . .
C16A S17A C18A 90.4(2) . .
C19A C18A C14A 122.5(3) . .
C19A C18A S17A 126.2(3) . .
C14A C18A S17A 111.3(3) . .
C18A C19A C20A 119.0(4) . .
C18A C19A H19A 120.5 . .
C20A C19A H19A 120.5 . .
C1A C20A C19A 121.4(4) . .
C1A C20A C12A 119.5(3) . .
C19A C20A C12A 119.0(4) . .
C22A C21A C1A 178.7(5) . .
C21A C22A Si1A 176.6(4) . .
C24A C23A C25A 110.3(10) . .
C24A C23A Si1A 104.9(10) . .
C25A C23A Si1A 112.2(11) . .
C24A C23A H23A 109.8 . .
C25A C23A H23A 109.8 . .
Si1A C23A H23A 109.8 . .
C23A C24A H24A 109.5 . .
C23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C23A C25A C26A 95.(1) . .
C23A C25A H25A 112.7 . .
C26A C25A H25A 112.7 . .
C23A C25A H25B 112.7 . .
C26A C25A H25B 112.7 . .
H25A C25A H25B 110.2 . .
C25A C26A H26A 109.5 . .
C25A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C25A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C24C C23C C25C 110.3(10) . .
C24C C23C Si1A 109.2(11) . .
C25C C23C Si1A 115.4(10) . .
C24C C23C H23C 107.2 . .
C25C C23C H23C 107.2 . .
Si1A C23C H23C 107.2 . .
C23C C24C H24D 109.5 . .
C23C C24C H24E 109.5 . .
H24D C24C H24E 109.5 . .
C23C C24C H24F 109.5 . .
H24D C24C H24F 109.5 . .
H24E C24C H24F 109.5 . .
C23C C25C C26C 93.4(10) . .
C23C C25C H25C 113.0 . .
C26C C25C H25C 113.0 . .
C23C C25C H25D 113.0 . .
C26C C25C H25D 113.0 . .
H25C C25C H25D 110.4 . .
C25C C26C H26D 109.5 . .
C25C C26C H26E 109.5 . .
H26D C26C H26E 109.5 . .
C25C C26C H26F 109.5 . .
H26D C26C H26F 109.5 . .
H26E C26C H26F 109.5 . .
C29A C27A C28A 120.0(9) . .
C29A C27A Si1A 117.6(6) . .
C28A C27A Si1A 119.0(8) . .
C29A C27A H27A 96.1 . .
C28A C27A H27A 96.1 . .
Si1A C27A H27A 96.1 . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27A C29A C30A 119.8(16) . .
C27A C29A H29A 107.4 . .
C30A C29A H29A 107.4 . .
C27A C29A H29B 107.4 . .
C30A C29A H29B 107.4 . .
H29A C29A H29B 106.9 . .
C29A C30A H30A 109.5 . .
C29A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C29A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C29C C27C C28C 122.2(13) . .
C29C C27C Si1A 119.3(9) . .
C28C C27C Si1A 109.2(12) . .
C29C C27C H27C 100.2 . .
C28C C27C H27C 100.2 . .
Si1A C27C H27C 100.2 . .
C27C C28C H28D 109.5 . .
C27C C28C H28E 109.5 . .
H28D C28C H28E 109.5 . .
C27C C28C H28F 109.5 . .
H28D C28C H28F 109.5 . .
H28E C28C H28F 109.5 . .
C27C C29C C30C 120.0(19) . .
C27C C29C H29C 107.3 . .
C30C C29C H29C 107.3 . .
C27C C29C H29D 107.3 . .
C30C C29C H29D 107.3 . .
H29C C29C H29D 106.9 . .
C29C C30C H30D 109.5 . .
C29C C30C H30E 109.5 . .
H30D C30C H30E 109.5 . .
C29C C30C H30F 109.5 . .
H30D C30C H30F 109.5 . .
H30E C30C H30F 109.5 . .
C32A C31A C33A 114.6(10) . .
C32A C31A Si1A 105.9(12) . .
C33A C31A Si1A 106.4(10) . .
C32A C31A H31A 109.9 . .
C33A C31A H31A 109.9 . .
Si1A C31A H31A 109.9 . .
C31A C32A H32A 109.5 . .
C31A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C31A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C34A C33A C31A 109.4(14) . .
C34A C33A H33A 109.8 . .
C31A C33A H33A 109.8 . .
C34A C33A H33B 109.8 . .
C31A C33A H33B 109.8 . .
H33A C33A H33B 108.2 . .
C33A C34A H34A 109.5 . .
C33A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C32C C31C Si1A 130(2) . .
C32C C31C C33C 109.6(12) . .
Si1A C31C C33C 120.1(19) . .
C32C C31C H31C 92.9 . .
Si1A C31C H31C 92.9 . .
C33C C31C H31C 92.9 . .
C31C C32C H32D 109.5 . .
C31C C32C H32E 109.5 . .
H32D C32C H32E 109.5 . .
C31C C32C H32F 109.5 . .
H32D C32C H32F 109.5 . .
H32E C32C H32F 109.5 . .
C34C C33C C31C 107.5(15) . .
C34C C33C H33C 110.2 . .
C31C C33C H33C 110.2 . .
C34C C33C H33D 110.2 . .
C31C C33C H33D 110.2 . .
H33C C33C H33D 108.5 . .
C33C C34C H34D 109.5 . .
C33C C34C H34E 109.5 . .
H34D C34C H34E 109.5 . .
C33C C34C H34F 109.5 . .
H34D C34C H34F 109.5 . .
H34E C34C H34F 109.5 . .
C31D Si1B C22B 118.9(11) . .
C31D Si1B C27D 108.3(9) . .
C22B Si1B C27D 109.9(4) . .
C22B Si1B C27B 109.9(4) . .
C31D Si1B C23D 110.5(11) . .
C22B Si1B C23D 104.9(5) . .
C27D Si1B C23D 103.1(6) . .
C22B Si1B C23B 104.0(4) . .
C27B Si1B C23B 129.3(5) . .
C22B Si1B C31B 99.8(5) . .
C27B Si1B C31B 111.8(6) . .
C23B Si1B C31B 97.8(7) . .
C2B C1B C20B 121.9(4) . .
C2B C1B C21B 120.0(4) . .
C20B C1B C21B 117.8(4) . .
C1B C2B C3B 122.7(4) . .
C1B C2B C10B 118.9(4) . .
C3B C2B C10B 118.4(4) . .
C4B C3B C2B 119.8(4) . .
C4B C3B H3B 120.1 . .
C2B C3B H3B 120.1 . .
C3B C4B C8B 122.9(4) . .
C3B C4B S5B 126.9(4) . .
C8B C4B S5B 110.2(3) . .
C6B S5B C4B 91.3(2) . .
C7B C6B S5B 114.5(4) . .
C7B C6B H6B 122.8 . .
S5B C6B H6B 122.8 . .
C6B C7B C8B 112.4(4) . .
C6B C7B H7B 123.8 . .
C8B C7B H7B 123.8 . .
C9B C8B C4B 118.4(4) . .
C9B C8B C7B 129.9(4) . .
C4B C8B C7B 111.6(4) . .
C8B C9B C10B 120.4(4) . .
C8B C9B H9B 119.8 . .
C10B C9B H9B 119.8 . .
C11B C10B C9B 120.6(4) . .
C11B C10B C2B 119.3(4) . .
C9B C10B C2B 120.0(4) . .
C12B C11B C10B 121.7(4) . .
C12B C11B H11B 119.2 . .
C10B C11B H11B 119.2 . .
C11B C12B C13B 120.7(4) . .
C11B C12B C20B 119.6(4) . .
C13B C12B C20B 119.7(4) . .
C14B C13B C12B 120.2(4) . .
C14B C13B H13B 119.9 . .
C12B C13B H13B 119.9 . .
C13B C14B C18B 119.1(4) . .
C13B C14B C15B 129.3(4) . .
C18B C14B C15B 111.6(4) . .
C16B C15B C14B 112.6(4) . .
C16B C15B H15B 123.7 . .
C14B C15B H15B 123.7 . .
C15B C16B S17B 114.7(4) . .
C15B C16B H16B 122.6 . .
S17B C16B H16B 122.6 . .
C18B S17B C16B 90.7(2) . .
C19B C18B C14B 122.2(4) . .
C19B C18B S17B 127.4(4) . .
C14B C18B S17B 110.4(3) . .
C18B C19B C20B 119.8(4) . .
C18B C19B H19B 120.1 . .
C20B C19B H19B 120.1 . .
C1B C20B C19B 122.5(4) . .
C1B C20B C12B 118.6(4) . .
C19B C20B C12B 118.9(4) . .
C22B C21B C1B 175.6(6) . .
C21B C22B Si1B 172.6(5) . .
C25B C23B C24B 109.2(11) . .
C25B C23B Si1B 126.3(12) . .
C24B C23B Si1B 97.9(9) . .
C25B C23B H23B 107.3 . .
C24B C23B H23B 107.3 . .
Si1B C23B H23B 107.3 . .
C23B C24B H24G 109.5 . .
C23B C24B H24H 109.5 . .
H24G C24B H24H 109.5 . .
C23B C24B H24I 109.5 . .
H24G C24B H24I 109.5 . .
H24H C24B H24I 109.5 . .
C23B C25B C26B 139.3(14) . .
C23B C25B H25E 102.3 . .
C26B C25B H25E 102.3 . .
C23B C25B H25F 102.3 . .
C26B C25B H25F 102.3 . .
H25E C25B H25F 104.8 . .
C25B C26B H26G 109.5 . .
C25B C26B H26H 109.5 . .
H26G C26B H26H 109.5 . .
C25B C26B H26I 109.5 . .
H26G C26B H26I 109.5 . .
H26H C26B H26I 109.5 . .
C25D C23D C24D 108.2(11) . .
C25D C23D Si1B 131.8(15) . .
C24D C23D Si1B 97.2(10) . .
C25D C23D H23D 105.7 . .
C24D C23D H23D 105.7 . .
Si1B C23D H23D 105.7 . .
C23D C24D H24J 109.5 . .
C23D C24D H24K 109.5 . .
H24J C24D H24K 109.5 . .
C23D C24D H24L 109.5 . .
H24J C24D H24L 109.5 . .
H24K C24D H24L 109.5 . .
C23D C25D C26D 140.7(16) . .
C23D C25D H25G 101.9 . .
C26D C25D H25G 101.9 . .
C23D C25D H25H 101.9 . .
C26D C25D H25H 101.9 . .
H25G C25D H25H 104.7 . .
C25D C26D H26J 109.5 . .
C25D C26D H26K 109.5 . .
H26J C26D H26K 109.5 . .
C25D C26D H26L 109.5 . .
H26J C26D H26L 109.5 . .
H26K C26D H26L 109.5 . .
C29B C27B C28B 120.0(12) . .
C29B C27B Si1B 96.2(11) . .
C28B C27B Si1B 114.3(11) . .
C29B C27B H27B 108.5 . .
C28B C27B H27B 108.5 . .
Si1B C27B H27B 108.5 . .
C27B C28B H28G 109.5 . .
C27B C28B H28H 109.5 . .
H28G C28B H28H 109.5 . .
C27B C28B H28I 109.5 . .
H28G C28B H28I 109.5 . .
H28H C28B H28I 109.5 . .
C30B C29B C27B 123.0(16) . .
C30B C29B H29E 106.6 . .
C27B C29B H29E 106.6 . .
C30B C29B H29F 106.6 . .
C27B C29B H29F 106.6 . .
H29E C29B H29F 106.5 . .
C29B C30B H30G 109.5 . .
C29B C30B H30H 109.5 . .
H30G C30B H30H 109.5 . .
C29B C30B H30I 109.5 . .
H30G C30B H30I 109.5 . .
H30H C30B H30I 109.5 . .
C29D C27D C28D 118.5(13) . .
C29D C27D Si1B 124.7(12) . .
C28D C27D Si1B 101.1(13) . .
C29D C27D H27D 103.3 . .
C28D C27D H27D 103.3 . .
Si1B C27D H27D 103.3 . .
C27D C28D H28J 109.5 . .
C27D C28D H28K 109.5 . .
H28J C28D H28K 109.5 . .
C27D C28D H28L 109.5 . .
H28J C28D H28L 109.5 . .
H28K C28D H28L 109.5 . .
C30D C29D C27D 122.5(18) . .
C30D C29D H29G 106.7 . .
C27D C29D H29G 106.7 . .
C30D C29D H29H 106.7 . .
C27D C29D H29H 106.7 . .
H29G C29D H29H 106.6 . .
C29D C30D H30J 109.5 . .
C29D C30D H30K 109.5 . .
H30J C30D H30K 109.5 . .
C29D C30D H30L 109.5 . .
H30J C30D H30L 109.5 . .
H30K C30D H30L 109.5 . .
C33B C31B C32B 113.7(15) . .
C33B C31B Si1B 109.8(12) . .
C32B C31B Si1B 110.5(14) . .
C33B C31B H31B 107.5 . .
C32B C31B H31B 107.5 . .
Si1B C31B H31B 107.5 . .
C31B C32B H32G 109.5 . .
C31B C32B H32H 109.5 . .
H32G C32B H32H 109.5 . .
C31B C32B H32I 109.5 . .
H32G C32B H32I 109.5 . .
H32H C32B H32I 109.5 . .
C34B C33B C31B 111.1(17) . .
C34B C33B H33E 109.4 . .
C31B C33B H33E 109.4 . .
C34B C33B H33F 109.4 . .
C31B C33B H33F 109.4 . .
H33E C33B H33F 108.0 . .
C33B C34B H34G 109.5 . .
C33B C34B H34H 109.5 . .
H34G C34B H34H 109.5 . .
C33B C34B H34I 109.5 . .
H34G C34B H34I 109.5 . .
H34H C34B H34I 109.5 . .
C33D C31D C32D 114.4(16) . .
C33D C31D Si1B 124.1(19) . .
C32D C31D Si1B 109(2) . .
C33D C31D H31D 101.7 . .
C32D C31D H31D 101.7 . .
Si1B C31D H31D 101.7 . .
C31D C32D H32J 109.5 . .
C31D C32D H32K 109.5 . .
H32J C32D H32K 109.5 . .
C31D C32D H32L 109.5 . .
H32J C32D H32L 109.5 . .
H32K C32D H32L 109.5 . .
C34D C33D C31D 112.3(19) . .
C34D C33D H33G 109.1 . .
C31D C33D H33G 109.1 . .
C34D C33D H33H 109.1 . .
C31D C33D H33H 109.1 . .
H33G C33D H33H 107.9 . .
C33D C34D H34J 109.5 . .
C33D C34D H34K 109.5 . .
H34J C34D H34K 109.5 . .
C33D C34D H34L 109.5 . .
H34J C34D H34L 109.5 . .
H34K C34D H34L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1A C31C 1.715(19) .
Si1A C22A 1.824(5) .
Si1A C27C 1.885(9) .
Si1A C27A 1.885(9) .
Si1A C23A 1.892(14) .
Si1A C23C 1.924(14) .
Si1A C31A 1.950(13) .
C1A C20A 1.406(5) .
C1A C2A 1.418(5) .
C1A C21A 1.422(6) .
C2A C3A 1.410(6) .
C2A C10A 1.446(6) .
C3A C4A 1.359(6) .
C3A H3A 0.9500 .
C4A C8A 1.426(6) .
C4A S5A 1.747(4) .
S5A C6A 1.740(5) .
C6A C7A 1.349(6) .
C6A H6A 0.9500 .
C7A C8A 1.476(5) .
C7A H7A 0.9500 .
C8A C9A 1.373(6) .
C9A C10A 1.428(5) .
C9A H9A 0.9500 .
C10A C11A 1.386(6) .
C11A C12A 1.399(5) .
C11A H11A 0.9500 .
C12A C13A 1.420(6) .
C12A C20A 1.436(6) .
C13A C14A 1.370(6) .
C13A H13A 0.9500 .
C14A C18A 1.418(6) .
C14A C15A 1.449(6) .
C15A C16A 1.335(6) .
C15A H15A 0.9500 .
C16A S17A 1.737(5) .
C16A H16A 0.9500 .
S17A C18A 1.754(4) .
C18A C19A 1.368(6) .
C19A C20A 1.428(5) .
C19A H19A 0.9500 .
C21A C22A 1.220(6) .
C23A C24A 1.520(15) .
C23A C25A 1.553(16) .
C23A H23A 1.0000 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A C26A 1.685(19) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
C23C C24C 1.523(16) .
C23C C25C 1.551(16) .
C23C H23C 1.0000 .
C24C H24D 0.9800 .
C24C H24E 0.9800 .
C24C H24F 0.9800 .
C25C C26C 1.697(19) .
C25C H25C 0.9900 .
C25C H25D 0.9900 .
C26C H26D 0.9800 .
C26C H26E 0.9800 .
C26C H26F 0.9800 .
C27A C29A 1.465(11) .
C27A C28A 1.509(12) .
C27A H27A 1.0000 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A C30A 1.50(2) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C27C C29C 1.452(13) .
C27C C28C 1.519(14) .
C27C H27C 1.0000 .
C28C H28D 0.9800 .
C28C H28E 0.9800 .
C28C H28F 0.9800 .
C29C C30C 1.50(2) .
C29C H29C 0.9900 .
C29C H29D 0.9900 .
C30C H30D 0.9800 .
C30C H30E 0.9800 .
C30C H30F 0.9800 .
C31A C32A 1.49(2) .
C31A C33A 1.74(2) .
C31A H31A 1.0000 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C33A C34A 1.43(2) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C31C C32C 1.50(2) .
C31C C33C 1.75(3) .
C31C H31C 1.0000 .
C32C H32D 0.9800 .
C32C H32E 0.9800 .
C32C H32F 0.9800 .
C33C C34C 1.45(2) .
C33C H33C 0.9900 .
C33C H33D 0.9900 .
C34C H34D 0.9800 .
C34C H34E 0.9800 .
C34C H34F 0.9800 .
Si1B C31D 1.67(2) .
Si1B C22B 1.840(6) .
Si1B C27D 1.889(10) .
Si1B C27B 1.889(10) .
Si1B C23D 1.924(16) .
Si1B C23B 1.990(14) .
Si1B C31B 2.094(16) .
C1B C2B 1.398(6) .
C1B C20B 1.413(6) .
C1B C21B 1.433(6) .
C2B C3B 1.429(6) .
C2B C10B 1.439(6) .
C3B C4B 1.355(6) .
C3B H3B 0.9500 .
C4B C8B 1.431(6) .
C4B S5B 1.749(4) .
S5B C6B 1.724(6) .
C6B C7B 1.339(6) .
C6B H6B 0.9500 .
C7B C8B 1.446(6) .
C7B H7B 0.9500 .
C8B C9B 1.387(6) .
C9B C10B 1.418(6) .
C9B H9B 0.9500 .
C10B C11B 1.400(5) .
C11B C12B 1.397(6) .
C11B H11B 0.9500 .
C12B C13B 1.433(6) .
C12B C20B 1.436(6) .
C13B C14B 1.368(6) .
C13B H13B 0.9500 .
C14B C18B 1.439(6) .
C14B C15B 1.450(6) .
C15B C16B 1.315(7) .
C15B H15B 0.9500 .
C16B S17B 1.755(6) .
C16B H16B 0.9500 .
S17B C18B 1.743(4) .
C18B C19B 1.362(6) .
C19B C20B 1.417(6) .
C19B H19B 0.9500 .
C21B C22B 1.213(7) .
C23B C25B 1.239(13) .
C23B C24B 1.890(16) .
C23B H23B 1.0000 .
C24B H24G 0.9800 .
C24B H24H 0.9800 .
C24B H24I 0.9800 .
C25B C26B 1.542(15) .
C25B H25E 0.9900 .
C25B H25F 0.9900 .
C26B H26G 0.9800 .
C26B H26H 0.9800 .
C26B H26I 0.9800 .
C23D C25D 1.241(14) .
C23D C24D 1.891(16) .
C23D H23D 1.0000 .
C24D H24J 0.9800 .
C24D H24K 0.9800 .
C24D H24L 0.9800 .
C25D C26D 1.540(16) .
C25D H25G 0.9900 .
C25D H25H 0.9900 .
C26D H26J 0.9800 .
C26D H26K 0.9800 .
C26D H26L 0.9800 .
C27B C29B 1.441(15) .
C27B C28B 1.582(14) .
C27B H27B 1.0000 .
C28B H28G 0.9800 .
C28B H28H 0.9800 .
C28B H28I 0.9800 .
C29B C30B 1.41(2) .
C29B H29E 0.9900 .
C29B H29F 0.9900 .
C30B H30G 0.9800 .
C30B H30H 0.9800 .
C30B H30I 0.9800 .
C27D C29D 1.449(15) .
C27D C28D 1.588(15) .
C27D H27D 1.0000 .
C28D H28J 0.9800 .
C28D H28K 0.9800 .
C28D H28L 0.9800 .
C29D C30D 1.40(2) .
C29D H29G 0.9900 .
C29D H29H 0.9900 .
C30D H30J 0.9800 .
C30D H30K 0.9800 .
C30D H30L 0.9800 .
C31B C33B 1.50(2) .
C31B C32B 1.67(3) .
C31B H31B 1.0000 .
C32B H32G 0.9800 .
C32B H32H 0.9800 .
C32B H32I 0.9800 .
C33B C34B 1.49(2) .
C33B H33E 0.9900 .
C33B H33F 0.9900 .
C34B H34G 0.9800 .
C34B H34H 0.9800 .
C34B H34I 0.9800 .
C31D C33D 1.50(2) .
C31D C32D 1.67(3) .
C31D H31D 1.0000 .
C32D H32J 0.9800 .
C32D H32K 0.9800 .
C32D H32L 0.9800 .
C33D C34D 1.49(2) .
C33D H33G 0.9900 .
C33D H33H 0.9900 .
C34D H34J 0.9800 .
C34D H34K 0.9800 .
C34D H34L 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
C20A C1A C2A C3A -178.5(3) . . . .
C21A C1A C2A C3A 0.2(5) . . . .
C20A C1A C2A C10A 0.5(5) . . . .
C21A C1A C2A C10A 179.2(3) . . . .
C1A C2A C3A C4A 179.1(3) . . . .
C10A C2A C3A C4A 0.0(5) . . . .
C2A C3A C4A C8A 0.1(5) . . . .
C2A C3A C4A S5A -180.0(3) . . . .
C3A C4A S5A C6A -179.7(4) . . . .
C8A C4A S5A C6A 0.2(3) . . . .
C4A S5A C6A C7A 0.4(3) . . . .
S5A C6A C7A C8A -0.8(4) . . . .
C3A C4A C8A C9A 0.0(6) . . . .
S5A C4A C8A C9A -180.0(3) . . . .
C3A C4A C8A C7A 179.2(3) . . . .
S5A C4A C8A C7A -0.7(4) . . . .
C6A C7A C8A C9A -179.8(4) . . . .
C6A C7A C8A C4A 1.0(5) . . . .
C4A C8A C9A C10A -0.1(5) . . . .
C7A C8A C9A C10A -179.2(3) . . . .
C8A C9A C10A C11A -179.0(3) . . . .
C8A C9A C10A C2A 0.2(5) . . . .
C3A C2A C10A C11A 179.0(3) . . . .
C1A C2A C10A C11A 0.0(5) . . . .
C3A C2A C10A C9A -0.1(5) . . . .
C1A C2A C10A C9A -179.2(3) . . . .
C9A C10A C11A C12A 178.6(3) . . . .
C2A C10A C11A C12A -0.6(6) . . . .
C10A C11A C12A C13A -179.1(3) . . . .
C10A C11A C12A C20A 0.7(5) . . . .
C11A C12A C13A C14A 179.3(3) . . . .
C20A C12A C13A C14A -0.5(5) . . . .
C12A C13A C14A C18A -0.1(5) . . . .
C12A C13A C14A C15A -179.2(4) . . . .
C13A C14A C15A C16A 177.7(4) . . . .
C18A C14A C15A C16A -1.5(5) . . . .
C14A C15A C16A S17A 1.1(5) . . . .
C15A C16A S17A C18A -0.3(3) . . . .
C13A C14A C18A C19A 0.7(6) . . . .
C15A C14A C18A C19A 179.9(3) . . . .
C13A C14A C18A S17A -178.0(3) . . . .
C15A C14A C18A S17A 1.2(4) . . . .
C16A S17A C18A C19A -179.2(4) . . . .
C16A S17A C18A C14A -0.6(3) . . . .
C14A C18A C19A C20A -0.6(5) . . . .
S17A C18A C19A C20A 177.9(3) . . . .
C2A C1A C20A C19A 178.6(3) . . . .
C21A C1A C20A C19A -0.1(5) . . . .
C2A C1A C20A C12A -0.4(5) . . . .
C21A C1A C20A C12A -179.1(3) . . . .
C18A C19A C20A C1A -179.1(3) . . . .
C18A C19A C20A C12A -0.1(5) . . . .
C11A C12A C20A C1A -0.2(5) . . . .
C13A C12A C20A C1A 179.6(3) . . . .
C11A C12A C20A C19A -179.2(3) . . . .
C13A C12A C20A C19A 0.6(5) . . . .
C22A Si1A C23A C24A 70.6(10) . . . .
C27A Si1A C23A C24A -176.7(9) . . . .
C31A Si1A C23A C24A -45.7(12) . . . .
C22A Si1A C23A C25A -49.1(11) . . . .
C27A Si1A C23A C25A 63.6(11) . . . .
C31A Si1A C23A C25A -165.4(11) . . . .
C24A C23A C25A C26A 58.6(16) . . . .
Si1A C23A C25A C26A 175.1(11) . . . .
C24C C23C C25C C26C -50.6(16) . . . .
Si1A C23C C25C C26C -175.0(12) . . . .
C22A Si1A C27A C29A -59.0(9) . . . .
C23A Si1A C27A C29A -170.7(10) . . . .
C31A Si1A C27A C29A 57.7(12) . . . .
C22A Si1A C27A C28A 141.6(10) . . . .
C23A Si1A C27A C28A 29.9(12) . . . .
C31A Si1A C27A C28A -101.7(13) . . . .
C28A C27A C29A C30A -36(3) . . . .
Si1A C27A C29A C30A 165(3) . . . .
C31C Si1A C27C C29C 93.4(17) . . . .
C22A Si1A C27C C29C -27.5(12) . . . .
C23C Si1A C27C C29C -145.8(12) . . . .
C31C Si1A C27C C28C -54.0(18) . . . .
C22A Si1A C27C C28C -174.9(12) . . . .
C23C Si1A C27C C28C 66.8(14) . . . .
C28C C27C C29C C30C -15(6) . . . .
Si1A C27C C29C C30C -158(5) . . . .
C32A C31A C33A C34A 69.9(19) . . . .
Si1A C31A C33A C34A -173.5(15) . . . .
C22A Si1A C31C C32C 48(3) . . . .
C27C Si1A C31C C32C -70(3) . . . .
C23C Si1A C31C C32C 163(3) . . . .
C22A Si1A C31C C33C -143(2) . . . .
C27C Si1A C31C C33C 99(2) . . . .
C23C Si1A C31C C33C -28(3) . . . .
C32C C31C C33C C34C -9(4) . . . .
Si1A C31C C33C C34C -180(3) . . . .
C20B C1B C2B C3B -179.9(4) . . . .
C21B C1B C2B C3B 6.7(6) . . . .
C20B C1B C2B C10B 0.6(6) . . . .
C21B C1B C2B C10B -172.8(4) . . . .
C1B C2B C3B C4B -176.8(4) . . . .
C10B C2B C3B C4B 2.7(6) . . . .
C2B C3B C4B C8B -1.9(6) . . . .
C2B C3B C4B S5B 179.2(3) . . . .
C3B C4B S5B C6B -179.7(4) . . . .
C8B C4B S5B C6B 1.2(3) . . . .
C4B S5B C6B C7B -0.8(4) . . . .
S5B C6B C7B C8B 0.1(5) . . . .
C3B C4B C8B C9B 1.1(6) . . . .
S5B C4B C8B C9B -179.8(3) . . . .
C3B C4B C8B C7B 179.5(4) . . . .
S5B C4B C8B C7B -1.4(5) . . . .
C6B C7B C8B C9B 179.1(4) . . . .
C6B C7B C8B C4B 0.9(6) . . . .
C4B C8B C9B C10B -1.1(6) . . . .
C7B C8B C9B C10B -179.2(4) . . . .
C8B C9B C10B C11B 179.5(4) . . . .
C8B C9B C10B C2B 2.0(6) . . . .
C1B C2B C10B C11B -0.7(6) . . . .
C3B C2B C10B C11B 179.8(4) . . . .
C1B C2B C10B C9B 176.8(4) . . . .
C3B C2B C10B C9B -2.7(6) . . . .
C9B C10B C11B C12B -177.8(4) . . . .
C2B C10B C11B C12B -0.3(6) . . . .
C10B C11B C12B C13B 179.0(4) . . . .
C10B C11B C12B C20B 1.3(6) . . . .
C11B C12B C13B C14B -178.5(4) . . . .
C20B C12B C13B C14B -0.7(6) . . . .
C12B C13B C14B C18B 0.2(6) . . . .
C12B C13B C14B C15B -179.0(4) . . . .
C13B C14B C15B C16B 178.1(4) . . . .
C18B C14B C15B C16B -1.1(5) . . . .
C14B C15B C16B S17B 1.5(5) . . . .
C15B C16B S17B C18B -1.3(4) . . . .
C13B C14B C18B C19B 0.5(6) . . . .
C15B C14B C18B C19B 179.8(4) . . . .
C13B C14B C18B S17B -179.2(3) . . . .
C15B C14B C18B S17B 0.1(4) . . . .
C16B S17B C18B C19B -179.1(4) . . . .
C16B S17B C18B C14B 0.6(3) . . . .
C14B C18B C19B C20B -0.6(6) . . . .
S17B C18B C19B C20B 179.0(3) . . . .
C2B C1B C20B C19B -179.3(4) . . . .
C21B C1B C20B C19B -5.8(6) . . . .
C2B C1B C20B C12B 0.4(6) . . . .
C21B C1B C20B C12B 174.0(4) . . . .
C18B C19B C20B C1B 179.8(4) . . . .
C18B C19B C20B C12B 0.0(6) . . . .
C11B C12B C20B C1B -1.4(6) . . . .
C13B C12B C20B C1B -179.1(4) . . . .
C11B C12B C20B C19B 178.4(4) . . . .
C13B C12B C20B C19B 0.6(6) . . . .
C24B C23B C25B C26B 12(3) . . . .
Si1B C23B C25B C26B 128(2) . . . .
C24D C23D C25D C26D 2(4) . . . .
Si1B C23D C25D C26D -116(3) . . . .
C22B Si1B C27B C29B -77.9(10) . . . .
C23B Si1B C27B C29B 51.0(11) . . . .
C31B Si1B C27B C29B 172.2(10) . . . .
C22B Si1B C27B C28B 49.0(11) . . . .
C23B Si1B C27B C28B 178.(1) . . . .
C31B Si1B C27B C28B -60.9(12) . . . .
C28B C27B C29B C30B -26(3) . . . .
Si1B C27B C29B C30B 97(2) . . . .
C31D Si1B C27D C29D 160.2(17) . . . .
C22B Si1B C27D C29D -68.4(13) . . . .
C23D Si1B C27D C29D 43.0(14) . . . .
C31D Si1B C27D C28D -63.2(16) . . . .
C22B Si1B C27D C28D 68.3(12) . . . .
C23D Si1B C27D C28D 179.6(12) . . . .
C28D C27D C29D C30D 123(3) . . . .
Si1B C27D C29D C30D -107(3) . . . .
C32B C31B C33B C34B -62(3) . . . .
Si1B C31B C33B C34B 173.4(16) . . . .
C22B Si1B C31D C33D 52(3) . . . .
C27D Si1B C31D C33D 178(3) . . . .
C23D Si1B C31D C33D -69(3) . . . .
C22B Si1B C31D C32D -88(2) . . . .
C27D Si1B C31D C32D 38(2) . . . .
C23D Si1B C31D C32D 150.5(18) . . . .
C32D C31D C33D C34D 93(4) . . . .
Si1B C31D C33D C34D -46(4) . . . .
loop_
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1 PubChem 168338974
