#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/88/1508873.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_1508873
loop_
_publ_author_name
'Wu, Tianjing'
'Shi, Jianwu'
'Li, Chunli'
'Song, Jinsheng'
'Xu, Li'
'Wang, Hua'
_publ_section_title
;
 Synthesis of Dendrimers Based on Tetrakis(thiophene-2-yl)ethene as New
 Dendron.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              354
_journal_page_last               357
_journal_paper_doi               10.1021/ol303300w
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C110 H140 S16 Si12'
_chemical_formula_weight         2312.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.265(10)
_cell_angle_beta                 92.579(11)
_cell_angle_gamma                90.124(11)
_cell_formula_units_Z            1
_cell_length_a                   12.183(7)
_cell_length_b                   16.129(9)
_cell_length_c                   16.620(10)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.36
_cell_volume                     3210(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20849
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         15253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                8243
_reflns_number_total             15253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol303300w_si_002.cif
_cod_data_source_block           t016
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.06902(6) 0.81380(5) -0.00395(5) 0.0391(2) Uani 1 1 d .
Si1 Si 0.37102(15) 0.48949(10) 0.32412(10) 0.1005(5) Uani 1 1 d .
S2 S -0.05987(7) 1.04197(5) -0.16331(5) 0.0430(2) Uani 1 1 d .
Si2 Si 0.73392(9) 0.76254(7) -0.01733(8) 0.0628(3) Uani 1 1 d .
S3 S 0.07576(8) 0.57580(5) 0.08506(6) 0.0489(2) Uani 1 1 d .
Si3 Si -0.11136(11) 0.51153(7) 0.18450(8) 0.0705(4) Uani 1 1 d .
S4 S 0.30712(10) 0.61845(6) 0.21272(7) 0.0620(3) Uani 1 1 d .
Si4 Si -0.49527(10) 0.94541(10) -0.24247(9) 0.0838(4) Uani 1 1 d .
C4 C 0.1190(3) 0.67904(18) 0.1026(2) 0.0388(7) Uani 1 1 d .
S5 S 0.52800(8) 0.71073(7) 0.06270(7) 0.0613(3) Uani 1 1 d .
Si5 Si 0.36940(11) 1.21130(11) -0.41547(10) 0.0938(5) Uani 1 1 d .
C5 C 0.0303(2) 0.97710(18) -0.02876(18) 0.0341(7) Uani 1 1 d .
S6 S -0.26795(8) 0.97871(6) -0.31250(6) 0.0573(3) Uani 1 1 d .
Si6 Si -0.08210(13) 1.28519(9) -0.59927(9) 0.0895(5) Uani 1 1 d .
C6 C 0.1941(2) 0.78945(18) 0.0346(2) 0.0363(7) Uani 1 1 d .
S7 S 0.17080(8) 1.16150(6) -0.32565(6) 0.0544(3) Uani 1 1 d .
C7 C 0.0847(3) 1.0789(2) -0.3636(2) 0.0401(8) Uani 1 1 d .
S8 S -0.03484(9) 1.18989(7) -0.45600(7) 0.0661(3) Uani 1 1 d .
C8 C 0.2634(3) 0.85614(18) 0.0417(2) 0.0414(8) Uani 1 1 d .
H8A H 0.3363 0.8552 0.0605 0.050 Uiso 1 1 calc R
C9 C -0.2139(3) 1.0770(2) -0.3040(2) 0.0469(8) Uani 1 1 d .
C10 C -0.1320(3) 1.1406(2) -0.4102(2) 0.0463(8) Uani 1 1 d .
C11 C 0.2141(3) 0.92670(19) 0.0180(2) 0.0410(8) Uani 1 1 d .
H11A H 0.2518 0.9771 0.0189 0.049 Uiso 1 1 calc R
C12 C 0.1080(2) 0.91535(17) -0.00625(19) 0.0337(7) Uani 1 1 d .
C13 C 0.0086(3) 1.0230(2) -0.2517(2) 0.0398(7) Uani 1 1 d .
C14 C 0.0303(3) 0.98458(18) -0.1142(2) 0.0364(7) Uani 1 1 d .
C15 C -0.0146(3) 1.06501(19) -0.32132(19) 0.0383(7) Uani 1 1 d .
C16 C 0.2124(3) 0.70894(18) 0.0631(2) 0.0384(7) Uani 1 1 d .
C17 C 0.1052(3) 0.9490(2) -0.1674(2) 0.0522(9) Uani 1 1 d .
H17A H 0.1589 0.9122 -0.1541 0.063 Uiso 1 1 calc R
C18 C -0.3805(3) 1.0114(3) -0.2601(2) 0.0561(10) Uani 1 1 d .
C19 C -0.1120(3) 1.0926(2) -0.3438(2) 0.0417(8) Uani 1 1 d .
C20 C 0.4014(3) 0.69425(19) 0.0166(2) 0.0437(8) Uani 1 1 d .
C21 C 0.5067(3) 0.7333(2) -0.0806(2) 0.0544(10) Uani 1 1 d .
H21A H 0.5207 0.7455 -0.1318 0.065 Uiso 1 1 calc R
C22 C 0.5847(3) 0.7385(2) -0.0204(2) 0.0503(9) Uani 1 1 d .
C23 C -0.0207(3) 0.5932(2) 0.1568(2) 0.0497(9) Uani 1 1 d .
C24 C 0.2550(3) 1.1408(3) -0.4050(2) 0.0574(10) Uani 1 1 d .
C25 C 0.1229(3) 1.0354(2) -0.4326(2) 0.0556(10) Uani 1 1 d .
H25A H 0.0894 0.9866 -0.4617 0.067 Uiso 1 1 calc R
C26 C 0.3369(3) 0.6071(2) 0.1122(2) 0.0457(8) Uani 1 1 d .
C27 C 0.3091(3) 0.67107(19) 0.0621(2) 0.0411(8) Uani 1 1 d .
C28 C 0.0586(3) 0.7232(2) 0.1605(2) 0.0540(10) Uani 1 1 d .
H28A H 0.0669 0.7810 0.1781 0.065 Uiso 1 1 calc R
C29 C 0.4029(3) 0.7083(2) -0.0609(2) 0.0531(9) Uani 1 1 d .
H29A H 0.3418 0.7021 -0.0972 0.064 Uiso 1 1 calc R
C30 C 0.0940(3) 0.9729(2) -0.2435(2) 0.0571(10) Uani 1 1 d .
H30A H 0.1418 0.9555 -0.2851 0.069 Uiso 1 1 calc R
C31 C 0.2182(3) 1.0706(3) -0.4563(2) 0.0645(11) Uani 1 1 d .
H31A H 0.2536 1.0476 -0.5034 0.077 Uiso 1 1 calc R
C32 C -0.0174(3) 0.6749(2) 0.1918(3) 0.0630(11) Uani 1 1 d .
H32A H -0.0625 0.6973 0.2338 0.076 Uiso 1 1 calc R
C33 C 0.3697(3) 0.5284(2) 0.2263(3) 0.0621(11) Uani 1 1 d .
C34 C 0.3944(3) 0.5358(2) 0.0901(3) 0.0660(12) Uani 1 1 d .
H34A H 0.4195 0.5178 0.0379 0.079 Uiso 1 1 calc R
C35 C -0.3721(4) 1.0968(3) -0.2386(3) 0.0712(12) Uani 1 1 d .
H35A H -0.4253 1.1288 -0.2092 0.085 Uiso 1 1 calc R
C36 C -0.2814(3) 1.1317(3) -0.2630(2) 0.0651(11) Uani 1 1 d .
H36A H -0.2673 1.1894 -0.2519 0.078 Uiso 1 1 calc R
C37 C -0.2300(3) 1.1499(3) -0.4463(3) 0.0693(12) Uani 1 1 d .
H37A H -0.2948 1.1283 -0.4304 0.083 Uiso 1 1 calc R
C38 C -0.1262(4) 1.2229(3) -0.5231(3) 0.0645(11) Uani 1 1 d .
C39 C 0.4117(4) 0.4920(3) 0.1555(3) 0.0783(14) Uani 1 1 d .
H39A H 0.4496 0.4414 0.1500 0.094 Uiso 1 1 calc R
C40 C 0.8080(4) 0.6653(3) -0.0213(4) 0.1052(19) Uani 1 1 d .
H40A H 0.8855 0.6767 -0.0194 0.158 Uiso 1 1 calc R
H40B H 0.7874 0.6275 -0.0712 0.158 Uiso 1 1 calc R
H40C H 0.7905 0.6399 0.0246 0.158 Uiso 1 1 calc R
C41 C -0.2442(5) 0.5096(4) 0.1284(4) 0.132(2) Uani 1 1 d .
H41A H -0.2339 0.4938 0.0708 0.198 Uiso 1 1 calc R
H41B H -0.2762 0.5646 0.1393 0.198 Uiso 1 1 calc R
H41C H -0.2921 0.4695 0.1457 0.198 Uiso 1 1 calc R
C42 C 0.7684(4) 0.8345(4) 0.0772(4) 0.120(2) Uani 1 1 d .
H42A H 0.8454 0.8480 0.0800 0.181 Uiso 1 1 calc R
H42B H 0.7514 0.8084 0.1229 0.181 Uiso 1 1 calc R
H42C H 0.7266 0.8851 0.0789 0.181 Uiso 1 1 calc R
C43 C -0.2260(4) 1.1955(3) -0.5110(3) 0.0736(13) Uani 1 1 d .
H43A H -0.2879 1.2056 -0.5425 0.088 Uiso 1 1 calc R
C44 C -0.6169(4) 0.9740(5) -0.2980(5) 0.172(4) Uani 1 1 d .
H44A H -0.6041 0.9650 -0.3554 0.258 Uiso 1 1 calc R
H44B H -0.6329 1.0323 -0.2792 0.258 Uiso 1 1 calc R
H44C H -0.6780 0.9398 -0.2886 0.258 Uiso 1 1 calc R
C45 C 0.4177(6) 1.2655(5) -0.3147(4) 0.170(4) Uani 1 1 d .
H45A H 0.4438 1.2250 -0.2827 0.255 Uiso 1 1 calc R
H45B H 0.3583 1.2966 -0.2880 0.255 Uiso 1 1 calc R
H45C H 0.4763 1.3037 -0.3202 0.255 Uiso 1 1 calc R
C46 C 0.7647(4) 0.8116(4) -0.1048(4) 0.110(2) Uani 1 1 d .
H46A H 0.8418 0.8246 -0.1031 0.165 Uiso 1 1 calc R
H46B H 0.7234 0.8625 -0.1027 0.165 Uiso 1 1 calc R
H46C H 0.7450 0.7735 -0.1546 0.165 Uiso 1 1 calc R
C47 C -0.4615(5) 0.8336(3) -0.2834(4) 0.115(2) Uani 1 1 d .
H47A H -0.4509 0.8271 -0.3411 0.173 Uiso 1 1 calc R
H47B H -0.5207 0.7976 -0.2742 0.173 Uiso 1 1 calc R
H47C H -0.3954 0.8186 -0.2561 0.173 Uiso 1 1 calc R
C48 C -0.1324(6) 0.5417(4) 0.2938(3) 0.126(2) Uani 1 1 d .
H48A H -0.1641 0.5967 0.3045 0.189 Uiso 1 1 calc R
H48B H -0.0631 0.5424 0.3238 0.189 Uiso 1 1 calc R
H48C H -0.1809 0.5017 0.3107 0.189 Uiso 1 1 calc R
C49 C -0.5146(5) 0.9623(4) -0.1304(4) 0.126(2) Uani 1 1 d .
H49A H -0.5319 1.0203 -0.1111 0.190 Uiso 1 1 calc R
H49B H -0.4482 0.9483 -0.1027 0.190 Uiso 1 1 calc R
H49C H -0.5736 0.9270 -0.1194 0.190 Uiso 1 1 calc R
C51 C -0.1981(5) 1.2862(5) -0.6735(4) 0.149(3) Uani 1 1 d .
H51A H -0.2599 1.3127 -0.6460 0.223 Uiso 1 1 calc R
H51B H -0.2175 1.2294 -0.6984 0.223 Uiso 1 1 calc R
H51C H -0.1775 1.3170 -0.7150 0.223 Uiso 1 1 calc R
C52 C -0.0519(6) 0.4067(3) 0.1570(4) 0.124(2) Uani 1 1 d .
H52A H -0.0404 0.3952 0.0994 0.187 Uiso 1 1 calc R
H52B H -0.1012 0.3653 0.1705 0.187 Uiso 1 1 calc R
H52C H 0.0171 0.4048 0.1869 0.187 Uiso 1 1 calc R
C54 C 0.3227(6) 1.2868(4) -0.4798(4) 0.144(3) Uani 1 1 d .
H54A H 0.2959 1.2568 -0.5322 0.216 Uiso 1 1 calc R
H54B H 0.3829 1.3228 -0.4871 0.216 Uiso 1 1 calc R
H54C H 0.2647 1.3202 -0.4539 0.216 Uiso 1 1 calc R
C55 C 0.0370(5) 1.2349(4) -0.6514(4) 0.133(2) Uani 1 1 d .
H55A H 0.0972 1.2343 -0.6122 0.199 Uiso 1 1 calc R
H55B H 0.0580 1.2660 -0.6925 0.199 Uiso 1 1 calc R
H55C H 0.0179 1.1781 -0.6767 0.199 Uiso 1 1 calc R
C5O C -0.0414(7) 1.3897(4) -0.5460(4) 0.167(3) Uani 1 1 d .
H50A H 0.0195 1.3853 -0.5083 0.251 Uiso 1 1 calc R
H50B H -0.1019 1.4156 -0.5164 0.251 Uiso 1 1 calc R
H50C H -0.0201 1.4233 -0.5849 0.251 Uiso 1 1 calc R
C53 C 0.4758(5) 1.1451(5) -0.4662(5) 0.179(4) Uani 1 1 d .
H53A H 0.5006 1.1060 -0.4322 0.268 Uiso 1 1 calc R
H53B H 0.5364 1.1798 -0.4755 0.268 Uiso 1 1 calc R
H53C H 0.4465 1.1147 -0.5176 0.268 Uiso 1 1 calc R
C1 C 0.3598(9) 0.5756(5) 0.4073(4) 0.209(5) Uani 1 1 d .
H1A H 0.3600 0.5546 0.4579 0.314 Uiso 1 1 calc R
H62B H 0.2925 0.6049 0.4003 0.314 Uiso 1 1 calc R
H62C H 0.4209 0.6136 0.4085 0.314 Uiso 1 1 calc R
C2 C 0.2680(9) 0.4120(6) 0.3196(6) 0.297(8) Uani 1 1 d .
H2A H 0.2679 0.3926 0.3710 0.446 Uiso 1 1 calc R
H2B H 0.2821 0.3656 0.2767 0.446 Uiso 1 1 calc R
H2C H 0.1977 0.4356 0.3088 0.446 Uiso 1 1 calc R
C3 C 0.5017(9) 0.4381(7) 0.3368(6) 0.273(7) Uani 1 1 d .
H3A H 0.5045 0.4179 0.3877 0.409 Uiso 1 1 calc R
H3B H 0.5606 0.4778 0.3368 0.409 Uiso 1 1 calc R
H3C H 0.5090 0.3917 0.2925 0.409 Uiso 1 1 calc R
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
C6 S1 C12 92.94(15) .
C2 Si1 C3 106.8(6) .
C2 Si1 C1 113.6(5) .
C3 Si1 C1 108.4(5) .
C2 Si1 C33 109.6(3) .
C3 Si1 C33 108.0(3) .
C1 Si1 C33 110.2(3) .
C13 S2 C14 93.02(16) .
C40 Si2 C42 110.7(3) .
C40 Si2 C46 110.3(3) .
C42 Si2 C46 110.0(3) .
C40 Si2 C22 108.4(2) .
C42 Si2 C22 108.0(2) .
C46 Si2 C22 109.3(2) .
C23 S3 C4 93.55(16) .
C41 Si3 C52 107.2(3) .
C41 Si3 C48 108.9(3) .
C52 Si3 C48 113.2(3) .
C41 Si3 C23 110.1(2) .
C52 Si3 C23 110.9(2) .
C48 Si3 C23 106.5(2) .
C33 S4 C26 94.1(2) .
C44 Si4 C18 108.9(2) .
C44 Si4 C49 111.5(3) .
C18 Si4 C49 108.0(2) .
C44 Si4 C47 108.8(4) .
C18 Si4 C47 108.1(2) .
C49 Si4 C47 111.4(3) .
C28 C4 C16 127.6(3) .
C28 C4 S3 108.9(2) .
C16 C4 S3 123.3(2) .
C20 S5 C22 93.98(19) .
C45 Si5 C24 109.4(2) .
C45 Si5 C53 111.4(4) .
C24 Si5 C53 106.4(3) .
C45 Si5 C54 110.9(4) .
C24 Si5 C54 109.0(2) .
C53 Si5 C54 109.6(3) .
C5 C5 C14 126.1(4) 2_575
C5 C5 C12 120.1(3) 2_575
C14 C5 C12 113.8(3) .
C18 S6 C9 94.33(19) .
C5O Si6 C55 108.7(4) .
C5O Si6 C38 108.5(3) .
C55 Si6 C38 109.5(2) .
C5O Si6 C51 113.1(4) .
C55 Si6 C51 109.9(3) .
C38 Si6 C51 107.1(2) .
C8 C6 C16 128.3(3) .
C8 C6 S1 110.1(2) .
C16 C6 S1 121.3(2) .
C24 S7 C7 93.58(18) .
C25 C7 C15 129.7(3) .
C25 C7 S7 109.9(2) .
C15 C7 S7 120.4(3) .
C38 S8 C10 94.11(19) .
C6 C8 C11 113.1(3) .
C6 C8 H8A 123.5 .
C11 C8 H8A 123.5 .
C36 C9 C19 129.3(3) .
C36 C9 S6 108.9(3) .
C19 C9 S6 121.6(3) .
C37 C10 C19 124.8(3) .
C37 C10 S8 109.0(3) .
C19 C10 S8 126.2(3) .
C12 C11 C8 114.1(3) .
C12 C11 H11A 122.9 .
C8 C11 H11A 122.9 .
C11 C12 C5 128.4(3) .
C11 C12 S1 109.7(2) .
C5 C12 S1 121.9(2) .
C30 C13 C15 125.4(3) .
C30 C13 S2 110.0(3) .
C15 C13 S2 124.1(3) .
C17 C14 C5 124.7(3) .
C17 C14 S2 109.2(2) .
C5 C14 S2 126.0(2) .
C19 C15 C13 126.1(3) .
C19 C15 C7 121.6(3) .
C13 C15 C7 112.2(3) .
C27 C16 C4 121.9(3) .
C27 C16 C6 123.2(3) .
C4 C16 C6 114.4(3) .
C14 C17 C30 113.5(3) .
C14 C17 H17A 123.3 .
C30 C17 H17A 123.3 .
C35 C18 S6 106.9(3) .
C35 C18 Si4 126.7(3) .
S6 C18 Si4 126.2(3) .
C15 C19 C10 125.2(3) .
C15 C19 C9 122.7(3) .
C10 C19 C9 112.2(3) .
C29 C20 C27 129.7(3) .
C29 C20 S5 110.0(3) .
C27 C20 S5 120.3(3) .
C22 C21 C29 115.2(3) .
C22 C21 H21A 122.4 .
C29 C21 H21A 122.4 .
C21 C22 S5 108.5(3) .
C21 C22 Si2 131.8(3) .
S5 C22 Si2 119.6(2) .
C32 C23 S3 108.9(2) .
C32 C23 Si3 125.8(3) .
S3 C23 Si3 125.2(2) .
C31 C24 S7 108.9(3) .
C31 C24 Si5 129.4(3) .
S7 C24 Si5 121.6(3) .
C7 C25 C31 113.1(3) .
C7 C25 H25A 123.5 .
C31 C25 H25A 123.5 .
C34 C26 C27 127.3(3) .
C34 C26 S4 109.9(3) .
C27 C26 S4 122.6(3) .
C16 C27 C20 123.3(3) .
C16 C27 C26 122.9(3) .
C20 C27 C26 113.5(3) .
C4 C28 C32 113.8(3) .
C4 C28 H28A 123.1 .
C32 C28 H28A 123.1 .
C20 C29 C21 112.3(4) .
C20 C29 H29A 123.8 .
C21 C29 H29A 123.8 .
C13 C30 C17 114.2(3) .
C13 C30 H30A 122.9 .
C17 C30 H30A 122.9 .
C24 C31 C25 114.5(3) .
C24 C31 H31A 122.8 .
C25 C31 H31A 122.8 .
C23 C32 C28 114.7(3) .
C23 C32 H32A 122.6 .
C28 C32 H32A 122.6 .
C39 C33 S4 108.9(3) .
C39 C33 Si1 128.3(3) .
S4 C33 Si1 122.7(3) .
C26 C34 C39 111.9(4) .
C26 C34 H34A 124.0 .
C39 C34 H34A 124.0 .
C36 C35 C18 115.4(4) .
C36 C35 H35A 122.3 .
C18 C35 H35A 122.3 .
C9 C36 C35 114.5(4) .
C9 C36 H36A 122.8 .
C35 C36 H36A 122.8 .
C10 C37 C43 113.5(4) .
C10 C37 H37A 123.2 .
C43 C37 H37A 123.2 .
C43 C38 S8 109.1(3) .
C43 C38 Si6 129.4(3) .
S8 C38 Si6 121.5(2) .
C33 C39 C34 115.2(4) .
C33 C39 H39A 122.4 .
C34 C39 H39A 122.4 .
Si2 C40 H40A 109.5 .
Si2 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
Si2 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
Si3 C41 H41A 109.5 .
Si3 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
Si3 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
Si2 C42 H42A 109.5 .
Si2 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
Si2 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C38 C43 C37 114.2(4) .
C38 C43 H43A 122.9 .
C37 C43 H43A 122.9 .
Si4 C44 H44A 109.5 .
Si4 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
Si4 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
Si5 C45 H45A 109.5 .
Si5 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
Si5 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
Si2 C46 H46A 109.5 .
Si2 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
Si2 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
Si4 C47 H47A 109.5 .
Si4 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
Si4 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
Si3 C48 H48A 109.5 .
Si3 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
Si3 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
Si4 C49 H49A 109.5 .
Si4 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
Si4 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
Si6 C51 H51A 109.5 .
Si6 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
Si6 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
Si3 C52 H52A 109.5 .
Si3 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
Si3 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
Si5 C54 H54A 109.5 .
Si5 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
Si5 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
Si6 C55 H55A 109.5 .
Si6 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
Si6 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
Si6 C5O H50A 109.5 .
Si6 C5O H50B 109.5 .
H50A C5O H50B 109.5 .
Si6 C5O H50C 109.5 .
H50A C5O H50C 109.5 .
H50B C5O H50C 109.5 .
Si5 C53 H53A 109.5 .
Si5 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
Si5 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
Si1 C1 H1A 109.5 .
Si1 C1 H62B 109.5 .
H1A C1 H62B 109.5 .
Si1 C1 H62C 109.5 .
H1A C1 H62C 109.5 .
H62B C1 H62C 109.5 .
Si1 C2 H2A 109.5 .
Si1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Si1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si1 C3 H3A 109.5 .
Si1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
Si1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.700(3) .
S1 C12 1.712(3) .
Si1 C2 1.759(7) .
Si1 C3 1.817(8) .
Si1 C1 1.787(8) .
Si1 C33 1.843(4) .
S2 C13 1.702(3) .
S2 C14 1.709(3) .
Si2 C40 1.804(5) .
Si2 C42 1.811(5) .
Si2 C46 1.827(5) .
Si2 C22 1.855(4) .
S3 C23 1.700(4) .
S3 C4 1.716(3) .
Si3 C41 1.828(6) .
Si3 C52 1.830(5) .
Si3 C48 1.825(5) .
Si3 C23 1.850(3) .
S4 C33 1.688(4) .
S4 C26 1.704(4) .
Si4 C44 1.814(6) .
Si4 C18 1.820(4) .
Si4 C49 1.860(6) .
Si4 C47 1.864(6) .
C4 C28 1.341(5) .
C4 C16 1.461(4) .
S5 C20 1.691(4) .
S5 C22 1.700(4) .
Si5 C45 1.818(7) .
Si5 C24 1.831(4) .
Si5 C53 1.821(7) .
Si5 C54 1.833(6) .
C5 C5 1.348(6) 2_575
C5 C14 1.446(4) .
C5 C12 1.461(4) .
S6 C18 1.693(4) .
S6 C9 1.695(4) .
Si6 C5O 1.815(6) .
Si6 C55 1.839(6) .
Si6 C38 1.847(4) .
Si6 C51 1.836(6) .
C6 C8 1.351(4) .
C6 C16 1.474(4) .
S7 C24 1.694(4) .
S7 C7 1.705(3) .
C7 C25 1.337(5) .
C7 C15 1.463(4) .
S8 C38 1.693(4) .
S8 C10 1.705(3) .
C8 C11 1.398(4) .
C8 H8A 0.9300 .
C9 C36 1.326(5) .
C9 C19 1.475(4) .
C10 C37 1.332(5) .
C10 C19 1.468(4) .
C11 C12 1.339(4) .
C11 H11A 0.9300 .
C13 C30 1.336(5) .
C13 C15 1.459(4) .
C14 C17 1.356(4) .
C15 C19 1.330(5) .
C16 C27 1.328(4) .
C17 C30 1.388(5) .
C17 H17A 0.9300 .
C18 C35 1.362(6) .
C20 C29 1.348(5) .
C20 C27 1.466(4) .
C21 C22 1.339(5) .
C21 C29 1.397(5) .
C21 H21A 0.9300 .
C23 C32 1.341(5) .
C24 C31 1.352(6) .
C25 C31 1.394(5) .
C25 H25A 0.9300 .
C26 C34 1.350(5) .
C26 C27 1.468(4) .
C28 C32 1.386(4) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C39 1.343(6) .
C34 C39 1.407(6) .
C34 H34A 0.9300 .
C35 C36 1.351(5) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
C37 C43 1.409(5) .
C37 H37A 0.9300 .
C38 C43 1.329(5) .
C39 H39A 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C5O H50A 0.9600 .
C5O H50B 0.9600 .
C5O H50C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C1 H1A 0.9600 .
C1 H62B 0.9600 .
C1 H62C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
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
C23 S3 C4 C28 -1.0(3) .
C23 S3 C4 C16 175.0(3) .
C12 S1 C6 C8 -2.5(3) .
C12 S1 C6 C16 171.2(3) .
C24 S7 C7 C25 2.8(3) .
C24 S7 C7 C15 -176.8(3) .
C16 C6 C8 C11 -171.6(3) .
S1 C6 C8 C11 1.5(4) .
C18 S6 C9 C36 -0.5(3) .
C18 S6 C9 C19 -176.2(3) .
C38 S8 C10 C37 0.2(4) .
C38 S8 C10 C19 178.0(3) .
C6 C8 C11 C12 0.8(4) .
C8 C11 C12 C5 174.8(3) .
C8 C11 C12 S1 -2.6(4) .
C5 C5 C12 C11 -89.9(5) 2_575
C14 C5 C12 C11 87.7(4) .
C5 C5 C12 S1 87.2(4) 2_575
C14 C5 C12 S1 -95.1(3) .
C6 S1 C12 C11 2.9(3) .
C6 S1 C12 C5 -174.7(3) .
C14 S2 C13 C30 1.9(3) .
C14 S2 C13 C15 -170.5(3) .
C5 C5 C14 C17 167.6(4) 2_575
C12 C5 C14 C17 -9.9(4) .
C5 C5 C14 S2 -9.9(5) 2_575
C12 C5 C14 S2 172.6(2) .
C13 S2 C14 C17 -3.5(3) .
C13 S2 C14 C5 174.3(3) .
C30 C13 C15 C19 157.7(4) .
S2 C13 C15 C19 -31.2(5) .
C30 C13 C15 C7 -25.7(5) .
S2 C13 C15 C7 145.5(3) .
C25 C7 C15 C19 -82.8(5) .
S7 C7 C15 C19 96.7(4) .
C25 C7 C15 C13 100.4(4) .
S7 C7 C15 C13 -80.1(3) .
C28 C4 C16 C27 125.4(4) .
S3 C4 C16 C27 -49.8(5) .
C28 C4 C16 C6 -47.3(5) .
S3 C4 C16 C6 137.5(3) .
C8 C6 C16 C27 -35.9(5) .
S1 C6 C16 C27 151.7(3) .
C8 C6 C16 C4 136.7(4) .
S1 C6 C16 C4 -35.7(4) .
C5 C14 C17 C30 -173.5(3) .
S2 C14 C17 C30 4.3(4) .
C9 S6 C18 C35 0.3(3) .
C9 S6 C18 Si4 176.4(3) .
C44 Si4 C18 C35 62.6(5) .
C49 Si4 C18 C35 -58.7(5) .
C47 Si4 C18 C35 -179.4(4) .
C44 Si4 C18 S6 -112.7(4) .
C49 Si4 C18 S6 126.1(3) .
C47 Si4 C18 S6 5.4(4) .
C13 C15 C19 C10 174.9(3) .
C7 C15 C19 C10 -1.5(5) .
C13 C15 C19 C9 -5.7(5) .
C7 C15 C19 C9 177.9(3) .
C37 C10 C19 C15 162.1(4) .
S8 C10 C19 C15 -15.3(5) .
C37 C10 C19 C9 -17.3(5) .
S8 C10 C19 C9 165.3(3) .
C36 C9 C19 C15 118.1(5) .
S6 C9 C19 C15 -67.2(4) .
C36 C9 C19 C10 -62.5(5) .
S6 C9 C19 C10 112.3(3) .
C22 S5 C20 C29 0.9(3) .
C22 S5 C20 C27 -177.1(3) .
C29 C21 C22 S5 0.5(4) .
C29 C21 C22 Si2 176.2(3) .
C20 S5 C22 C21 -0.8(3) .
C20 S5 C22 Si2 -177.2(2) .
C40 Si2 C22 C21 -103.5(4) .
C42 Si2 C22 C21 136.5(4) .
C46 Si2 C22 C21 16.8(5) .
C40 Si2 C22 S5 71.9(3) .
C42 Si2 C22 S5 -48.2(3) .
C46 Si2 C22 S5 -167.8(3) .
C4 S3 C23 C32 -0.4(3) .
C4 S3 C23 Si3 -178.1(3) .
C41 Si3 C23 C32 86.4(5) .
C52 Si3 C23 C32 -155.1(4) .
C48 Si3 C23 C32 -31.5(5) .
C41 Si3 C23 S3 -96.2(3) .
C52 Si3 C23 S3 22.3(4) .
C48 Si3 C23 S3 145.9(3) .
C7 S7 C24 C31 -2.2(3) .
C7 S7 C24 Si5 174.3(2) .
C45 Si5 C24 C31 -155.8(5) .
C53 Si5 C24 C31 -35.3(5) .
C54 Si5 C24 C31 82.9(5) .
C45 Si5 C24 S7 28.5(4) .
C53 Si5 C24 S7 149.0(3) .
C54 Si5 C24 S7 -92.9(4) .
C15 C7 C25 C31 177.0(4) .
S7 C7 C25 C31 -2.6(4) .
C33 S4 C26 C34 -0.4(3) .
C33 S4 C26 C27 -176.1(3) .
C4 C16 C27 C20 174.0(3) .
C6 C16 C27 C20 -13.9(5) .
C4 C16 C27 C26 -11.6(5) .
C6 C16 C27 C26 160.5(3) .
C29 C20 C27 C16 -46.5(6) .
S5 C20 C27 C16 131.2(3) .
C29 C20 C27 C26 138.7(4) .
S5 C20 C27 C26 -43.7(4) .
C34 C26 C27 C16 140.5(4) .
S4 C26 C27 C16 -44.6(5) .
C34 C26 C27 C20 -44.6(5) .
S4 C26 C27 C20 130.3(3) .
C16 C4 C28 C32 -173.6(4) .
S3 C4 C28 C32 2.1(4) .
C27 C20 C29 C21 177.0(3) .
S5 C20 C29 C21 -0.8(4) .
C22 C21 C29 C20 0.2(5) .
C15 C13 C30 C17 172.5(3) .
S2 C13 C30 C17 0.3(4) .
C14 C17 C30 C13 -3.1(5) .
S7 C24 C31 C25 1.2(5) .
Si5 C24 C31 C25 -175.0(3) .
C7 C25 C31 C24 1.0(5) .
S3 C23 C32 C28 1.7(5) .
Si3 C23 C32 C28 179.4(3) .
C4 C28 C32 C23 -2.6(6) .
C26 S4 C33 C39 0.2(4) .
C26 S4 C33 Si1 -177.7(3) .
C2 Si1 C33 C39 -78.9(7) .
C3 Si1 C33 C39 37.1(6) .
C1 Si1 C33 C39 155.4(6) .
C2 Si1 C33 S4 98.4(5) .
C3 Si1 C33 S4 -145.5(5) .
C1 Si1 C33 S4 -27.3(5) .
C27 C26 C34 C39 176.0(4) .
S4 C26 C34 C39 0.5(5) .
S6 C18 C35 C36 -0.1(5) .
Si4 C18 C35 C36 -176.1(3) .
C19 C9 C36 C35 175.8(4) .
S6 C9 C36 C35 0.5(5) .
C18 C35 C36 C9 -0.3(6) .
C19 C10 C37 C43 -177.1(4) .
S8 C10 C37 C43 0.7(5) .
C10 S8 C38 C43 -1.1(4) .
C10 S8 C38 Si6 180.0(3) .
C5O Si6 C38 C43 110.7(5) .
C55 Si6 C38 C43 -130.8(5) .
C51 Si6 C38 C43 -11.7(6) .
C5O Si6 C38 S8 -70.5(4) .
C55 Si6 C38 S8 47.9(4) .
C51 Si6 C38 S8 167.0(3) .
S4 C33 C39 C34 0.1(5) .
Si1 C33 C39 C34 177.8(3) .
C26 C34 C39 C33 -0.4(6) .
S8 C38 C43 C37 1.6(6) .
Si6 C38 C43 C37 -179.5(4) .
C10 C37 C43 C38 -1.6(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139040756
