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#$Date: 2022-10-26 11:37:22 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105976.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_8105976
loop_
_publ_author_name
'Xiao, Xu-Qiong'
'Xu, Jun-Ting'
'Wu, Yinan'
'Wang, Qiong-Yan'
_publ_section_title
;
 The crystal structure of
 1,6-di-tert-butyl-1,1,3,3,4,4,6,6-octamethyl-2,2,5,5-tetrakis
 (trimethylsilyl)hexasilane, C28H78Si10
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1195
_journal_page_last               1198
_journal_paper_doi               10.1515/ncrs-2019-0321
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C28 H78 Si10'
_chemical_formula_sum            'C28 H78 Si10'
_chemical_formula_weight         695.80
_chemical_name_systematic
;
1,6-di-tert-butyl-1,1,3,3,4,4,6,6-octamethyl-2,2,5,5-tetrakis
(trimethylsilyl)hexasilane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.426(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.413(4)
_cell_length_b                   9.8568(17)
_cell_length_c                   22.074(4)
_cell_measurement_reflns_used    4604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.26
_cell_volume                     4650.7(15)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29235
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0610 before and 0.0514 after correction. 
The Ratio of minimum to maximum transmission is 0.8883. 
The λ/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
; 
 Flack x determined using 2360 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.40(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         15502
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.467
_reflns_Friedel_fraction_full    0.490
_reflns_Friedel_fraction_max     0.464
_reflns_number_gt                9548
_reflns_number_total             15502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0321_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        4650.6(14)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               8105976
_shelx_shelxl_version_number     2014/7
_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   0.929
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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 0.99894(11) 1.0164(3) 0.01981(10) 0.0554(6) Uani 1 1 d . . . . .
Si2 Si 0.90737(9) 1.0505(2) 0.07317(8) 0.0394(4) Uani 1 1 d . . . . .
Si3 Si 0.89817(9) 0.9222(2) 0.16375(8) 0.0416(5) Uani 1 1 d . . . . .
Si4 Si 0.97431(9) 0.9587(2) 0.24484(9) 0.0429(5) Uani 1 1 d . . . . .
Si5 Si 0.95029(9) 0.8876(2) 0.34393(8) 0.0394(4) Uani 1 1 d . . . . .
Si6 Si 0.89429(13) 1.0388(3) 0.40548(13) 0.0702(7) Uani 1 1 d . . . . .
Si7 Si 0.81432(11) 1.0116(3) 0.01157(11) 0.0634(7) Uani 1 1 d . . . . .
Si8 Si 0.90308(11) 1.2883(2) 0.09181(10) 0.0538(6) Uani 1 1 d . . . . .
Si9 Si 0.91322(10) 0.6616(2) 0.34537(10) 0.0523(5) Uani 1 1 d . . . . .
Si10 Si 1.05020(11) 0.8755(3) 0.39857(11) 0.0637(7) Uani 1 1 d . . . . .
Si11 Si 0.71885(10) 0.4928(2) 0.63324(11) 0.0569(6) Uani 1 1 d . . . . .
Si12 Si 0.79200(8) 0.6052(2) 0.70117(9) 0.0399(4) Uani 1 1 d . . . . .
Si13 Si 0.90057(8) 0.58940(19) 0.68316(8) 0.0375(4) Uani 1 1 d . . . . .
Si14 Si 0.94275(8) 0.3685(2) 0.68237(9) 0.0406(4) Uani 1 1 d . . . . .
Si15 Si 1.05274(8) 0.3474(2) 0.70306(9) 0.0376(4) Uani 1 1 d . . . . .
Si16 Si 1.12214(9) 0.4557(2) 0.63823(10) 0.0532(6) Uani 1 1 d . . . . .
Si17 Si 0.77355(11) 0.8412(2) 0.70840(11) 0.0564(6) Uani 1 1 d . . . . .
Si18 Si 0.76834(12) 0.5221(3) 0.79878(12) 0.0694(7) Uani 1 1 d . . . . .
Si19 Si 1.08630(10) 0.4308(3) 0.80123(10) 0.0548(6) Uani 1 1 d . . . . .
Si20 Si 1.06689(10) 0.1082(2) 0.71137(10) 0.0509(5) Uani 1 1 d . . . . .
C1 C 1.0073(5) 0.8506(10) -0.0239(4) 0.073(2) Uani 1 1 d . . . . .
C2 C 1.0039(5) 1.1575(11) -0.0357(4) 0.082(3) Uani 1 1 d . . . . .
H2A H 1.0415 1.1483 -0.0569 0.122 Uiso 1 1 calc R U . . .
H2B H 1.0044 1.2427 -0.0146 0.122 Uiso 1 1 calc R U . . .
H2C H 0.9683 1.1543 -0.0642 0.122 Uiso 1 1 calc R U . . .
C3 C 1.0680(4) 1.0351(12) 0.0750(5) 0.087(3) Uani 1 1 d . . . . .
H3A H 1.0624 1.1134 0.1000 0.130 Uiso 1 1 calc R U . . .
H3B H 1.1052 1.0457 0.0533 0.130 Uiso 1 1 calc R U . . .
H3C H 1.0718 0.9557 0.1001 0.130 Uiso 1 1 calc R U . . .
C4 C 0.9030(5) 0.7336(9) 0.1464(4) 0.077(3) Uani 1 1 d . . . . .
H4A H 0.8824 0.7156 0.1074 0.115 Uiso 1 1 calc R U . . .
H4B H 0.8830 0.6831 0.1770 0.115 Uiso 1 1 calc R U . . .
H4C H 0.9461 0.7069 0.1461 0.115 Uiso 1 1 calc R U . . .
C5 C 0.8163(4) 0.9459(11) 0.1868(4) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.8149 0.9306 0.2297 0.105 Uiso 1 1 calc R U . . .
H5B H 0.7891 0.8826 0.1652 0.105 Uiso 1 1 calc R U . . .
H5C H 0.8028 1.0368 0.1774 0.105 Uiso 1 1 calc R U . . .
C6 C 1.0448(4) 0.8560(10) 0.2253(4) 0.069(2) Uani 1 1 d . . . . .
H6A H 1.0765 0.8626 0.2577 0.104 Uiso 1 1 calc R U . . .
H6B H 1.0607 0.8904 0.1885 0.104 Uiso 1 1 calc R U . . .
H6C H 1.0328 0.7628 0.2196 0.104 Uiso 1 1 calc R U . . .
C7 C 1.0000(5) 1.1409(10) 0.2482(5) 0.076(3) Uani 1 1 d . . . . .
H7A H 1.0239 1.1609 0.2139 0.114 Uiso 1 1 calc R U . . .
H7B H 1.0254 1.1562 0.2849 0.114 Uiso 1 1 calc R U . . .
H7C H 0.9639 1.1988 0.2476 0.114 Uiso 1 1 calc R U . . .
C8 C 0.8766(7) 0.9493(13) 0.4813(5) 0.105(4) Uani 1 1 d . . . . .
H8A H 0.8548 0.8657 0.4725 0.157 Uiso 1 1 calc R U . . .
H8B H 0.8511 1.0074 0.5044 0.157 Uiso 1 1 calc R U . . .
H8C H 0.9152 0.9306 0.5041 0.157 Uiso 1 1 calc R U . . .
C9 C 0.9468(6) 1.1888(12) 0.4241(5) 0.095(4) Uani 1 1 d . . . . .
H9A H 0.9233 1.2583 0.4430 0.143 Uiso 1 1 calc R U . . .
H9B H 0.9627 1.2235 0.3874 0.143 Uiso 1 1 calc R U . . .
H9C H 0.9810 1.1607 0.4513 0.143 Uiso 1 1 calc R U . . .
C10 C 0.9986(7) 0.7291(11) 0.0171(6) 0.116(5) Uani 1 1 d . . . . .
H10A H 1.0274 0.7351 0.0520 0.174 Uiso 1 1 calc R U . . .
H10B H 1.0063 0.6471 -0.0048 0.174 Uiso 1 1 calc R U . . .
H10C H 0.9565 0.7282 0.0299 0.174 Uiso 1 1 calc R U . . .
C11 C 1.0723(5) 0.8471(13) -0.0484(5) 0.099(4) Uani 1 1 d . . . . .
H11A H 1.0884 0.7563 -0.0457 0.148 Uiso 1 1 calc R U . . .
H11B H 1.0995 0.9069 -0.0249 0.148 Uiso 1 1 calc R U . . .
H11C H 1.0698 0.8759 -0.0900 0.148 Uiso 1 1 calc R U . . .
C12 C 0.9606(6) 0.8463(13) -0.0783(5) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.9193 0.8634 -0.0653 0.154 Uiso 1 1 calc R U . . .
H12B H 0.9616 0.7584 -0.0970 0.154 Uiso 1 1 calc R U . . .
H12C H 0.9712 0.9142 -0.1071 0.154 Uiso 1 1 calc R U . . .
C16 C 0.7979(5) 0.8257(11) 0.0021(6) 0.098(4) Uani 1 1 d . . . . .
H16A H 0.8346 0.7806 -0.0106 0.147 Uiso 1 1 calc R U . . .
H16B H 0.7641 0.8129 -0.0279 0.147 Uiso 1 1 calc R U . . .
H16C H 0.7865 0.7884 0.0401 0.147 Uiso 1 1 calc R U . . .
C17 C 0.8208(6) 1.0858(13) -0.0665(5) 0.099(4) Uani 1 1 d . . . . .
H17A H 0.8435 1.1698 -0.0634 0.149 Uiso 1 1 calc R U . . .
H17B H 0.7797 1.1020 -0.0848 0.149 Uiso 1 1 calc R U . . .
H17C H 0.8426 1.0233 -0.0911 0.149 Uiso 1 1 calc R U . . .
C18 C 0.7457(5) 1.0950(14) 0.0443(6) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.7082 1.0708 0.0208 0.150 Uiso 1 1 calc R U . . .
H18B H 0.7511 1.1917 0.0436 0.150 Uiso 1 1 calc R U . . .
H18C H 0.7426 1.0654 0.0855 0.150 Uiso 1 1 calc R U . . .
C19 C 0.8711(6) 1.3829(10) 0.0233(5) 0.089(3) Uani 1 1 d . . . . .
H19A H 0.8793 1.4780 0.0286 0.133 Uiso 1 1 calc R U . . .
H19B H 0.8267 1.3684 0.0182 0.133 Uiso 1 1 calc R U . . .
H19C H 0.8907 1.3507 -0.0119 0.133 Uiso 1 1 calc R U . . .
C20 C 0.9812(4) 1.3677(9) 0.1116(5) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.9780 1.4643 0.1067 0.109 Uiso 1 1 calc R U . . .
H20B H 1.0114 1.3328 0.0852 0.109 Uiso 1 1 calc R U . . .
H20C H 0.9941 1.3467 0.1529 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8524(5) 1.3236(10) 0.1564(4) 0.076(3) Uani 1 1 d . . . . .
H21A H 0.8131 1.2774 0.1496 0.113 Uiso 1 1 calc R U . . .
H21B H 0.8451 1.4195 0.1592 0.113 Uiso 1 1 calc R U . . .
H21C H 0.8730 1.2921 0.1936 0.113 Uiso 1 1 calc R U . . .
C22 C 0.9177(5) 0.5964(10) 0.4258(4) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.9174 0.4990 0.4255 0.115 Uiso 1 1 calc R U . . .
H22B H 0.8824 0.6291 0.4464 0.115 Uiso 1 1 calc R U . . .
H22C H 0.9557 0.6279 0.4466 0.115 Uiso 1 1 calc R U . . .
C23 C 0.9621(6) 0.5469(11) 0.2990(5) 0.089(3) Uani 1 1 d . . . . .
H23A H 0.9646 0.5841 0.2591 0.134 Uiso 1 1 calc R U . . .
H23B H 0.9431 0.4587 0.2962 0.134 Uiso 1 1 calc R U . . .
H23C H 1.0034 0.5395 0.3182 0.134 Uiso 1 1 calc R U . . .
C24 C 0.8297(5) 0.6435(10) 0.3149(6) 0.094(4) Uani 1 1 d . . . . .
H24A H 0.8029 0.6927 0.3404 0.141 Uiso 1 1 calc R U . . .
H24B H 0.8183 0.5493 0.3144 0.141 Uiso 1 1 calc R U . . .
H24C H 0.8255 0.6792 0.2745 0.141 Uiso 1 1 calc R U . . .
C25 C 1.0441(5) 0.8778(14) 0.4827(4) 0.093(4) Uani 1 1 d . . . . .
H25A H 1.0245 0.9607 0.4944 0.140 Uiso 1 1 calc R U . . .
H25B H 1.0851 0.8719 0.5025 0.140 Uiso 1 1 calc R U . . .
H25C H 1.0194 0.8020 0.4946 0.140 Uiso 1 1 calc R U . . .
C26 C 1.0934(4) 0.7159(13) 0.3817(5) 0.090(4) Uani 1 1 d . . . . .
H26A H 1.0672 0.6389 0.3885 0.136 Uiso 1 1 calc R U . . .
H26B H 1.1308 0.7103 0.4077 0.136 Uiso 1 1 calc R U . . .
H26C H 1.1042 0.7167 0.3401 0.136 Uiso 1 1 calc R U . . .
C27 C 1.1031(5) 1.0205(14) 0.3796(6) 0.106(5) Uani 1 1 d . . . . .
H27A H 1.1391 1.0214 0.4078 0.158 Uiso 1 1 calc R U . . .
H27B H 1.0809 1.1046 0.3823 0.158 Uiso 1 1 calc R U . . .
H27C H 1.1164 1.0092 0.3392 0.158 Uiso 1 1 calc R U . . .
C28 C 0.7116(4) 0.5566(10) 0.5513(4) 0.066(2) Uani 1 1 d . . . . .
C29 C 1.1185(4) 0.4022(10) 0.5556(4) 0.071(3) Uani 1 1 d . . . . .
C30 C 0.7373(5) 0.3034(10) 0.6292(7) 0.105(4) Uani 1 1 d . . . . .
H30A H 0.7039 0.2577 0.6066 0.157 Uiso 1 1 calc R U . . .
H30B H 0.7416 0.2667 0.6695 0.157 Uiso 1 1 calc R U . . .
H30C H 0.7756 0.2907 0.6095 0.157 Uiso 1 1 calc R U . . .
C31 C 0.6398(4) 0.5079(14) 0.6647(6) 0.103(4) Uani 1 1 d . . . . .
H31A H 0.6080 0.4932 0.6328 0.154 Uiso 1 1 calc R U . . .
H31B H 0.6351 0.5969 0.6814 0.154 Uiso 1 1 calc R U . . .
H31C H 0.6358 0.4412 0.6959 0.154 Uiso 1 1 calc R U . . .
C32 C 0.9439(4) 0.6985(8) 0.7415(4) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.9286 0.7899 0.7383 0.089 Uiso 1 1 calc R U . . .
H32B H 0.9878 0.6975 0.7347 0.089 Uiso 1 1 calc R U . . .
H32C H 0.9376 0.6639 0.7813 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9170(4) 0.6646(9) 0.6081(4) 0.061(2) Uani 1 1 d . . . . .
H33A H 0.9614 0.6652 0.6036 0.091 Uiso 1 1 calc R U . . .
H33B H 0.9014 0.7559 0.6059 0.091 Uiso 1 1 calc R U . . .
H33C H 0.8968 0.6114 0.5762 0.091 Uiso 1 1 calc R U . . .
C34 C 0.9042(4) 0.2581(9) 0.7394(5) 0.070(2) Uani 1 1 d . . . . .
H34A H 0.9137 0.1646 0.7320 0.104 Uiso 1 1 calc R U . . .
H34B H 0.8597 0.2712 0.7355 0.104 Uiso 1 1 calc R U . . .
H34C H 0.9196 0.2825 0.7797 0.104 Uiso 1 1 calc R U . . .
C35 C 0.9191(4) 0.2930(10) 0.6051(4) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.8778 0.2555 0.6058 0.110 Uiso 1 1 calc R U . . .
H35B H 0.9481 0.2227 0.5959 0.110 Uiso 1 1 calc R U . . .
H35C H 0.9196 0.3627 0.5748 0.110 Uiso 1 1 calc R U . . .
C36 C 1.1094(5) 0.6460(9) 0.6376(5) 0.076(3) Uani 1 1 d . . . . .
H36A H 1.0703 0.6665 0.6161 0.113 Uiso 1 1 calc R U . . .
H36B H 1.1428 0.6894 0.6179 0.113 Uiso 1 1 calc R U . . .
H36C H 1.1086 0.6784 0.6786 0.113 Uiso 1 1 calc R U . . .
C37 C 1.2043(4) 0.4182(12) 0.6710(5) 0.078(3) Uani 1 1 d . . . . .
H37A H 1.2338 0.4723 0.6506 0.116 Uiso 1 1 calc R U . . .
H37B H 1.2135 0.3238 0.6655 0.116 Uiso 1 1 calc R U . . .
H37C H 1.2071 0.4395 0.7135 0.116 Uiso 1 1 calc R U . . .
C39 C 0.6608(7) 0.4737(18) 0.5166(6) 0.139(6) Uani 1 1 d . . . . .
H39A H 0.6548 0.5079 0.4759 0.208 Uiso 1 1 calc R U . . .
H39B H 0.6224 0.4809 0.5366 0.208 Uiso 1 1 calc R U . . .
H39C H 0.6734 0.3803 0.5154 0.208 Uiso 1 1 calc R U . . .
C40 C 0.6913(10) 0.7009(15) 0.5486(6) 0.160(8) Uani 1 1 d . . . . .
H40A H 0.6690 0.7181 0.5104 0.240 Uiso 1 1 calc R U . . .
H40B H 0.7273 0.7588 0.5528 0.240 Uiso 1 1 calc R U . . .
H40C H 0.6644 0.7188 0.5810 0.240 Uiso 1 1 calc R U . . .
C41 C 0.7714(6) 0.5375(18) 0.5200(6) 0.124(5) Uani 1 1 d . . . . .
H41A H 0.8045 0.5867 0.5415 0.186 Uiso 1 1 calc R U . . .
H41B H 0.7661 0.5710 0.4792 0.186 Uiso 1 1 calc R U . . .
H41C H 0.7818 0.4428 0.5193 0.186 Uiso 1 1 calc R U . . .
C42 C 1.1259(7) 0.2459(10) 0.5520(5) 0.100(4) Uani 1 1 d . . . . .
H42A H 1.1214 0.2175 0.5104 0.149 Uiso 1 1 calc R U . . .
H42B H 1.0943 0.2032 0.5745 0.149 Uiso 1 1 calc R U . . .
H42C H 1.1666 0.2204 0.5689 0.149 Uiso 1 1 calc R U . . .
C43 C 1.0566(5) 0.4452(17) 0.5236(5) 0.117(5) Uani 1 1 d . . . . .
H43A H 1.0540 0.4101 0.4829 0.175 Uiso 1 1 calc R U . . .
H43B H 1.0542 0.5424 0.5224 0.175 Uiso 1 1 calc R U . . .
H43C H 1.0226 0.4101 0.5453 0.175 Uiso 1 1 calc R U . . .
C44 C 1.1727(6) 0.4715(16) 0.5232(5) 0.109(4) Uani 1 1 d . . . . .
H44A H 1.1720 0.5675 0.5306 0.164 Uiso 1 1 calc R U . . .
H44B H 1.1676 0.4550 0.4803 0.164 Uiso 1 1 calc R U . . .
H44C H 1.2121 0.4349 0.5387 0.164 Uiso 1 1 calc R U . . .
C45 C 0.6879(5) 0.8852(12) 0.7054(5) 0.089(3) Uani 1 1 d . . . . .
H45A H 0.6703 0.8735 0.6647 0.134 Uiso 1 1 calc R U . . .
H45B H 0.6830 0.9779 0.7176 0.134 Uiso 1 1 calc R U . . .
H45C H 0.6668 0.8268 0.7323 0.134 Uiso 1 1 calc R U . . .
C46 C 0.8068(6) 0.9078(11) 0.7826(5) 0.091(3) Uani 1 1 d . . . . .
H46A H 0.7898 0.9962 0.7896 0.137 Uiso 1 1 calc R U . . .
H46B H 0.8515 0.9138 0.7818 0.137 Uiso 1 1 calc R U . . .
H46C H 0.7961 0.8476 0.8146 0.137 Uiso 1 1 calc R U . . .
C47 C 0.8095(6) 0.9387(11) 0.6480(5) 0.093(3) Uani 1 1 d . . . . .
H47A H 0.8542 0.9349 0.6541 0.139 Uiso 1 1 calc R U . . .
H47B H 0.7960 1.0314 0.6493 0.139 Uiso 1 1 calc R U . . .
H47C H 0.7970 0.9003 0.6092 0.139 Uiso 1 1 calc R U . . .
C48 C 0.7468(5) 0.3410(13) 0.8004(6) 0.101(4) Uani 1 1 d . . . . .
H48A H 0.7349 0.3174 0.8403 0.152 Uiso 1 1 calc R U . . .
H48B H 0.7819 0.2868 0.7903 0.152 Uiso 1 1 calc R U . . .
H48C H 0.7123 0.3246 0.7715 0.152 Uiso 1 1 calc R U . . .
C49 C 0.7003(6) 0.6205(13) 0.8271(5) 0.105(4) Uani 1 1 d . . . . .
H49A H 0.6918 0.5898 0.8670 0.158 Uiso 1 1 calc R U . . .
H49B H 0.6639 0.6062 0.8001 0.158 Uiso 1 1 calc R U . . .
H49C H 0.7104 0.7153 0.8284 0.158 Uiso 1 1 calc R U . . .
C50 C 0.8355(6) 0.5466(15) 0.8569(5) 0.106(4) Uani 1 1 d . . . . .
H50A H 0.8673 0.4805 0.8506 0.158 Uiso 1 1 calc R U . . .
H50B H 0.8208 0.5357 0.8969 0.158 Uiso 1 1 calc R U . . .
H50C H 0.8525 0.6360 0.8529 0.158 Uiso 1 1 calc R U . . .
C51 C 1.0191(5) 0.0100(9) 0.6510(4) 0.069(2) Uani 1 1 d . . . . .
H51A H 1.0241 -0.0856 0.6582 0.104 Uiso 1 1 calc R U . . .
H51B H 1.0332 0.0319 0.6117 0.104 Uiso 1 1 calc R U . . .
H51C H 0.9757 0.0338 0.6525 0.104 Uiso 1 1 calc R U . . .
C52 C 1.0408(5) 0.0439(10) 0.7870(4) 0.079(3) Uani 1 1 d . . . . .
H52A H 1.0485 0.1123 0.8175 0.119 Uiso 1 1 calc R U . . .
H52B H 1.0637 -0.0368 0.7983 0.119 Uiso 1 1 calc R U . . .
H52C H 0.9968 0.0236 0.7833 0.119 Uiso 1 1 calc R U . . .
C53 C 1.1509(4) 0.0567(12) 0.7075(5) 0.088(3) Uani 1 1 d . . . . .
H53A H 1.1625 0.0614 0.6662 0.131 Uiso 1 1 calc R U . . .
H53B H 1.1562 -0.0345 0.7221 0.131 Uiso 1 1 calc R U . . .
H53C H 1.1770 0.1168 0.7321 0.131 Uiso 1 1 calc R U . . .
C54 C 1.1519(5) 0.3233(13) 0.8347(5) 0.096(4) Uani 1 1 d . . . . .
H54A H 1.1679 0.3624 0.8723 0.143 Uiso 1 1 calc R U . . .
H54B H 1.1847 0.3189 0.8069 0.143 Uiso 1 1 calc R U . . .
H54C H 1.1367 0.2335 0.8419 0.143 Uiso 1 1 calc R U . . .
C55 C 1.0209(5) 0.4287(11) 0.8544(4) 0.077(3) Uani 1 1 d . . . . .
H55A H 0.9877 0.4865 0.8388 0.116 Uiso 1 1 calc R U . . .
H55B H 1.0362 0.4607 0.8936 0.116 Uiso 1 1 calc R U . . .
H55C H 1.0055 0.3377 0.8580 0.116 Uiso 1 1 calc R U . . .
C56 C 1.1166(5) 0.6065(12) 0.8021(5) 0.087(3) Uani 1 1 d . . . . .
H56A H 1.1534 0.6107 0.7794 0.130 Uiso 1 1 calc R U . . .
H56B H 1.1269 0.6338 0.8432 0.130 Uiso 1 1 calc R U . . .
H56C H 1.0853 0.6662 0.7842 0.130 Uiso 1 1 calc R U . . .
C57 C 0.8177(6) 1.1094(13) 0.3750(5) 0.093(3) Uani 1 1 d . . . . .
C58 C 0.8328(6) 1.1927(13) 0.3156(5) 0.098(4) Uani 1 1 d . . . . .
H58A H 0.7955 1.2375 0.2997 0.147 Uiso 1 1 calc R U . . .
H58B H 0.8474 1.1317 0.2857 0.147 Uiso 1 1 calc R U . . .
H58C H 0.8645 1.2591 0.3258 0.147 Uiso 1 1 calc R U . . .
C60 C 0.7707(5) 0.9910(15) 0.3597(7) 0.112(4) Uani 1 1 d . . . . .
H60A H 0.7318 1.0277 0.3431 0.168 Uiso 1 1 calc R U . . .
H60B H 0.7636 0.9411 0.3960 0.168 Uiso 1 1 calc R U . . .
H60C H 0.7879 0.9315 0.3305 0.168 Uiso 1 1 calc R U . . .
C59 C 0.7895(7) 1.1985(17) 0.4256(7) 0.146(6) Uani 1 1 d . . . . .
H59A H 0.7894 1.1475 0.4627 0.218 Uiso 1 1 calc R U . . .
H59B H 0.7474 1.2238 0.4130 0.218 Uiso 1 1 calc R U . . .
H59C H 0.8144 1.2788 0.4321 0.218 Uiso 1 1 calc R U . . .
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'
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
C2 Si1 C3 106.4(5) . .
C2 Si1 C1 107.2(5) . .
C3 Si1 C1 108.6(5) . .
C2 Si1 Si2 107.6(4) . .
C3 Si1 Si2 107.9(3) . .
C1 Si1 Si2 118.5(3) . .
Si1 Si2 Si7 112.52(11) . .
Si1 Si2 Si8 105.47(11) . .
Si7 Si2 Si8 102.59(11) . .
Si1 Si2 Si3 116.98(11) . .
Si7 Si2 Si3 106.62(11) . .
Si8 Si2 Si3 111.79(11) . .
C5 Si3 C4 103.9(5) . .
C5 Si3 Si4 112.9(3) . .
C4 Si3 Si4 104.9(3) . .
C5 Si3 Si2 106.7(3) . .
C4 Si3 Si2 110.0(3) . .
Si4 Si3 Si2 117.65(10) . .
C7 Si4 C6 106.6(5) . .
C7 Si4 Si3 111.2(3) . .
C6 Si4 Si3 105.5(3) . .
C7 Si4 Si5 108.9(3) . .
C6 Si4 Si5 105.8(3) . .
Si3 Si4 Si5 118.11(10) . .
Si9 Si5 Si4 112.36(11) . .
Si9 Si5 Si6 113.57(12) . .
Si4 Si5 Si6 118.82(12) . .
Si9 Si5 Si10 103.69(11) . .
Si4 Si5 Si10 103.99(11) . .
Si6 Si5 Si10 102.03(12) . .
C57 Si6 C9 106.6(6) . .
C57 Si6 C8 105.4(6) . .
C9 Si6 C8 108.2(6) . .
C57 Si6 Si5 119.2(4) . .
C9 Si6 Si5 107.4(4) . .
C8 Si6 Si5 109.6(4) . .
C18 Si7 C16 109.1(6) . .
C18 Si7 C17 106.6(6) . .
C16 Si7 C17 107.5(6) . .
C18 Si7 Si2 111.1(3) . .
C16 Si7 Si2 111.5(3) . .
C17 Si7 Si2 110.8(4) . .
C19 Si8 C20 105.0(5) . .
C19 Si8 C21 108.7(5) . .
C20 Si8 C21 107.1(5) . .
C19 Si8 Si2 111.5(3) . .
C20 Si8 Si2 114.1(3) . .
C21 Si8 Si2 110.1(3) . .
C24 Si9 C23 107.2(5) . .
C24 Si9 C22 107.3(5) . .
C23 Si9 C22 108.0(5) . .
C24 Si9 Si5 113.4(3) . .
C23 Si9 Si5 111.1(4) . .
C22 Si9 Si5 109.6(3) . .
C25 Si10 C26 105.8(5) . .
C25 Si10 C27 106.8(6) . .
C26 Si10 C27 106.4(6) . .
C25 Si10 Si5 112.7(4) . .
C26 Si10 Si5 112.2(3) . .
C27 Si10 Si5 112.4(3) . .
C31 Si11 C30 106.8(6) . .
C31 Si11 C28 107.5(5) . .
C30 Si11 C28 106.4(5) . .
C31 Si11 Si12 107.8(4) . .
C30 Si11 Si12 110.8(3) . .
C28 Si11 Si12 117.2(3) . .
Si17 Si12 Si11 113.23(11) . .
Si17 Si12 Si13 104.08(11) . .
Si11 Si12 Si13 118.45(11) . .
Si17 Si12 Si18 103.36(12) . .
Si11 Si12 Si18 104.01(12) . .
Si13 Si12 Si18 112.91(10) . .
C33 Si13 C32 105.6(4) . .
C33 Si13 Si14 105.5(3) . .
C32 Si13 Si14 111.1(3) . .
C33 Si13 Si12 111.1(3) . .
C32 Si13 Si12 107.1(3) . .
Si14 Si13 Si12 116.01(10) . .
C34 Si14 C35 105.6(5) . .
C34 Si14 Si13 110.1(3) . .
C35 Si14 Si13 106.6(3) . .
C34 Si14 Si15 106.7(3) . .
C35 Si14 Si15 110.2(3) . .
Si13 Si14 Si15 117.00(10) . .
Si16 Si15 Si14 119.48(10) . .
Si16 Si15 Si20 114.17(11) . .
Si14 Si15 Si20 102.76(10) . .
Si16 Si15 Si19 103.10(11) . .
Si14 Si15 Si19 112.62(11) . .
Si20 Si15 Si19 103.93(11) . .
C36 Si16 C29 105.7(5) . .
C36 Si16 C37 109.0(5) . .
C29 Si16 C37 107.2(5) . .
C36 Si16 Si15 110.7(3) . .
C29 Si16 Si15 117.6(3) . .
C37 Si16 Si15 106.4(3) . .
C47 Si17 C46 107.3(6) . .
C47 Si17 C45 107.6(5) . .
C46 Si17 C45 105.6(5) . .
C47 Si17 Si12 112.6(4) . .
C46 Si17 Si12 110.4(4) . .
C45 Si17 Si12 113.0(4) . .
C48 Si18 C50 107.0(6) . .
C48 Si18 C49 106.9(5) . .
C50 Si18 C49 106.4(6) . .
C48 Si18 Si12 114.6(4) . .
C50 Si18 Si12 112.1(4) . .
C49 Si18 Si12 109.4(4) . .
C56 Si19 C54 105.7(5) . .
C56 Si19 C55 106.1(5) . .
C54 Si19 C55 108.4(5) . .
C56 Si19 Si15 114.7(3) . .
C54 Si19 Si15 109.9(4) . .
C55 Si19 Si15 111.6(3) . .
C53 Si20 C51 107.9(5) . .
C53 Si20 C52 106.5(5) . .
C51 Si20 C52 105.8(5) . .
C53 Si20 Si15 112.5(4) . .
C51 Si20 Si15 113.0(3) . .
C52 Si20 Si15 110.8(3) . .
C12 C1 C10 110.5(11) . .
C12 C1 C11 107.0(9) . .
C10 C1 C11 109.9(10) . .
C12 C1 Si1 110.3(7) . .
C10 C1 Si1 110.8(7) . .
C11 C1 Si1 108.3(7) . .
C40 C28 C41 110.9(13) . .
C40 C28 C39 107.1(11) . .
C41 C28 C39 107.6(10) . .
C40 C28 Si11 111.0(7) . .
C41 C28 Si11 111.8(7) . .
C39 C28 Si11 108.3(8) . .
C43 C29 C42 110.0(10) . .
C43 C29 C44 108.5(8) . .
C42 C29 C44 109.4(9) . .
C43 C29 Si16 110.6(8) . .
C42 C29 Si16 109.0(6) . .
C44 C29 Si16 109.3(8) . .
C60 C57 C59 107.5(11) . .
C60 C57 C58 111.4(10) . .
C59 C57 C58 113.7(11) . .
C60 C57 Si6 109.9(8) . .
C59 C57 Si6 108.6(9) . .
C58 C57 Si6 105.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C2 1.860(10) .
Si1 C3 1.868(10) .
Si1 C1 1.912(10) .
Si1 Si2 2.371(3) .
Si2 Si7 2.375(3) .
Si2 Si8 2.383(3) .
Si2 Si3 2.384(3) .
Si3 C5 1.870(9) .
Si3 C4 1.902(9) .
Si3 Si4 2.376(3) .
Si4 C7 1.879(9) .
Si4 C6 1.888(9) .
Si4 Si5 2.382(3) .
Si5 Si9 2.366(3) .
Si5 Si6 2.387(3) .
Si5 Si10 2.395(3) .
Si6 C57 1.868(12) .
Si6 C9 1.887(11) .
Si6 C8 1.948(11) .
Si7 C18 1.866(12) .
Si7 C16 1.875(11) .
Si7 C17 1.885(12) .
Si8 C19 1.870(10) .
Si8 C20 1.874(9) .
Si8 C21 1.876(10) .
Si9 C24 1.880(10) .
Si9 C23 1.883(11) .
Si9 C22 1.885(9) .
Si10 C25 1.870(10) .
Si10 C26 1.874(11) .
Si10 C27 1.886(11) .
Si11 C31 1.873(10) .
Si11 C30 1.911(10) .
Si11 C28 1.913(10) .
Si11 Si12 2.377(3) .
Si12 Si17 2.367(3) .
Si12 Si13 2.387(2) .
Si12 Si18 2.388(3) .
Si13 C33 1.868(8) .
Si13 C32 1.880(8) .
Si13 Si14 2.358(3) .
Si14 C34 1.891(9) .
Si14 C35 1.900(9) .
Si14 Si15 2.381(2) .
Si15 Si16 2.377(3) .
Si15 Si20 2.382(3) .
Si15 Si19 2.388(3) .
Si16 C36 1.896(9) .
Si16 C29 1.897(10) .
Si16 C37 1.898(8) .
Si17 C47 1.849(12) .
Si17 C46 1.865(10) .
Si17 C45 1.881(9) .
Si18 C48 1.844(13) .
Si18 C50 1.884(11) .
Si18 C49 1.888(11) .
Si19 C56 1.849(11) .
Si19 C54 1.875(9) .
Si19 C55 1.880(10) .
Si20 C53 1.876(9) .
Si20 C51 1.897(9) .
Si20 C52 1.900(10) .
C1 C12 1.517(14) .
C1 C10 1.520(15) .
C1 C11 1.522(15) .
C28 C40 1.488(16) .
C28 C41 1.503(16) .
C28 C39 1.528(13) .
C29 C43 1.524(14) .
C29 C42 1.550(14) .
C29 C44 1.557(14) .
C57 C60 1.566(17) .
C57 C59 1.570(17) .
C57 C58 1.596(16) .
