#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/86/2208613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208613
loop_
_publ_author_name
'Nordschild, Simon'
'Auner, Norbert'
'Bolte, Michael'
_publ_section_title
;
 A trigonal polymorph of diphenylbis(triphenylsilyl)silane
;
_journal_coeditor_code           HG2016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1426
_journal_page_last               o1427
_journal_paper_doi               10.1107/S1600536806008038
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C48 H40 Si3'
_chemical_formula_moiety         'C48 H40 Si3'
_chemical_formula_sum            'C48 H40 Si3'
_chemical_formula_weight         701.07
_chemical_name_systematic
;
diphenylbis(triphenylsilyl)silane
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.947(2)
_cell_length_b                   26.947(2)
_cell_length_c                   30.741(2)
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.4
_cell_volume                     19332(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA|
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.1316
_diffrn_reflns_av_sigmaI/netI    0.2301
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6660
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.2514
_refine_ls_R_factor_gt           0.1054
_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)+(0.1364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2349
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                2753
_reflns_number_total             7936
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2208613
_cod_database_fobs_code          2208613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Si Si1 0.34294(10) 0.28998(10) 0.54364(7) 0.0490(6) Uani d . 1
Si Si2 0.40041(11) 0.31891(11) 0.61008(7) 0.0532(6) Uani d . 1
Si Si3 0.47394(10) 0.42122(11) 0.62267(7) 0.0537(7) Uani d . 1
C C11 0.3861(3) 0.3039(3) 0.4924(2) 0.0435(19) Uani d . 1
C C12 0.3648(4) 0.2659(3) 0.4578(3) 0.054(2) Uani d . 1
H H12 0.3287 0.2319 0.4606 0.065 Uiso calc R 1
C C13 0.3946(4) 0.2763(4) 0.4194(3) 0.054(2) Uani d . 1
H H13 0.3786 0.2500 0.3960 0.065 Uiso calc R 1
C C14 0.4476(4) 0.3247(4) 0.4148(3) 0.060(2) Uani d . 1
H H14 0.4685 0.3311 0.3885 0.073 Uiso calc R 1
C C15 0.4700(4) 0.3633(4) 0.4479(3) 0.061(2) Uani d . 1
H H15 0.5061 0.3971 0.4445 0.073 Uiso calc R 1
C C16 0.4397(4) 0.3528(4) 0.4864(3) 0.054(2) Uani d . 1
H H16 0.4559 0.3797 0.5094 0.065 Uiso calc R 1
C C21 0.2900(4) 0.2105(4) 0.5474(2) 0.051(2) Uani d . 1
C C22 0.3070(5) 0.1712(4) 0.5572(3) 0.071(3) Uani d . 1
H H22 0.3462 0.1841 0.5630 0.086 Uiso calc R 1
C C23 0.2675(6) 0.1131(5) 0.5587(4) 0.085(3) Uani d . 1
H H23 0.2803 0.0869 0.5653 0.102 Uiso calc R 1
C C24 0.2112(5) 0.0927(4) 0.5511(3) 0.074(3) Uani d . 1
H H24 0.1845 0.0528 0.5526 0.089 Uiso calc R 1
C C25 0.1934(5) 0.1305(4) 0.5412(3) 0.072(3) Uani d . 1
H H25 0.1540 0.1168 0.5355 0.086 Uiso calc R 1
C C26 0.2323(4) 0.1890(4) 0.5394(3) 0.061(2) Uani d . 1
H H26 0.2190 0.2147 0.5325 0.073 Uiso calc R 1
C C31 0.3015(3) 0.3286(3) 0.5395(2) 0.0443(19) Uani d . 1
C C32 0.3061(4) 0.3618(4) 0.5039(3) 0.061(2) Uani d . 1
H H32 0.3308 0.3650 0.4806 0.073 Uiso calc R 1
C C33 0.2754(4) 0.3908(4) 0.5012(3) 0.071(3) Uani d . 1
H H33 0.2796 0.4137 0.4765 0.085 Uiso calc R 1
C C34 0.2390(4) 0.3864(4) 0.5342(3) 0.067(3) Uani d . 1
H H34 0.2190 0.4070 0.5329 0.080 Uiso calc R 1
C C35 0.2320(4) 0.3517(4) 0.5692(3) 0.062(2) Uani d . 1
H H35 0.2059 0.3474 0.5916 0.075 Uiso calc R 1
C C36 0.2621(4) 0.3232(4) 0.5722(3) 0.053(2) Uani d . 1
H H36 0.2565 0.2993 0.5966 0.063 Uiso calc R 1
C C41 0.4459(4) 0.2837(4) 0.6133(3) 0.054(2) Uani d . 1
C C42 0.4666(5) 0.2771(4) 0.6529(3) 0.072(3) Uani d . 1
H H42 0.4530 0.2852 0.6789 0.087 Uiso calc R 1
C C43 0.5068(5) 0.2591(5) 0.6558(4) 0.088(3) Uani d . 1
H H43 0.5211 0.2561 0.6833 0.106 Uiso calc R 1
C C44 0.5256(5) 0.2454(5) 0.6180(4) 0.086(3) Uani d . 1
H H44 0.5531 0.2332 0.6197 0.104 Uiso calc R 1
C C45 0.5052(4) 0.2494(4) 0.5788(4) 0.071(3) Uani d . 1
H H45 0.5172 0.2388 0.5531 0.085 Uiso calc R 1
C C46 0.4664(4) 0.2692(4) 0.5762(3) 0.056(2) Uani d . 1
H H46 0.4533 0.2731 0.5484 0.067 Uiso calc R 1
C C51 0.3465(3) 0.2926(3) 0.6561(2) 0.0454(19) Uani d . 1
C C52 0.3192(4) 0.2360(4) 0.6690(3) 0.068(3) Uani d . 1
H H52 0.3296 0.2108 0.6555 0.082 Uiso calc R 1
C C53 0.2772(4) 0.2142(4) 0.7009(3) 0.070(3) Uani d . 1
H H53 0.2599 0.1751 0.7093 0.084 Uiso calc R 1
C C54 0.2607(4) 0.2498(4) 0.7203(3) 0.052(2) Uani d . 1
H H54 0.2312 0.2352 0.7417 0.062 Uiso calc R 1
C C55 0.2874(4) 0.3067(4) 0.7085(3) 0.054(2) Uani d . 1
H H55 0.2770 0.3318 0.7221 0.065 Uiso calc R 1
C C56 0.3290(3) 0.3271(4) 0.6771(3) 0.051(2) Uani d . 1
H H56 0.3466 0.3664 0.6693 0.061 Uiso calc R 1
C C61 0.5284(3) 0.4451(4) 0.5772(2) 0.048(2) Uani d . 1
C C62 0.5589(4) 0.4156(4) 0.5713(3) 0.057(2) Uani d . 1
H H62 0.5543 0.3867 0.5913 0.069 Uiso calc R 1
C C63 0.5959(4) 0.4294(4) 0.5360(3) 0.064(2) Uani d . 1
H H63 0.6162 0.4094 0.5317 0.076 Uiso calc R 1
C C64 0.6033(4) 0.4712(5) 0.5076(3) 0.076(3) Uani d . 1
H H64 0.6275 0.4793 0.4830 0.092 Uiso calc R 1
C C65 0.5753(4) 0.5021(4) 0.5145(3) 0.074(3) Uani d . 1
H H65 0.5825 0.5330 0.4957 0.089 Uiso calc R 1
C C66 0.5368(4) 0.4880(4) 0.5488(3) 0.062(2) Uani d . 1
H H66 0.5165 0.5080 0.5526 0.075 Uiso calc R 1
C C71 0.4452(4) 0.4729(4) 0.6267(2) 0.049(2) Uani d . 1
C C72 0.4758(4) 0.5234(4) 0.6504(3) 0.062(2) Uani d . 1
H H72 0.5115 0.5326 0.6631 0.074 Uiso calc R 1
C C73 0.4543(6) 0.5604(5) 0.6557(3) 0.078(3) Uani d . 1
H H73 0.4749 0.5943 0.6725 0.093 Uiso calc R 1
C C74 0.4028(5) 0.5478(5) 0.6362(3) 0.076(3) Uani d . 1
H H74 0.3882 0.5732 0.6395 0.091 Uiso calc R 1
C C75 0.3730(5) 0.4984(5) 0.6122(3) 0.070(3) Uani d . 1
H H75 0.3380 0.4898 0.5985 0.084 Uiso calc R 1
C C76 0.3942(4) 0.4612(4) 0.6080(3) 0.060(2) Uani d . 1
H H76 0.3730 0.4268 0.5919 0.072 Uiso calc R 1
C C81 0.5127(4) 0.4261(4) 0.6748(3) 0.051(2) Uani d . 1
C C82 0.5720(4) 0.4592(4) 0.6777(3) 0.069(3) Uani d . 1
H H82 0.5931 0.4795 0.6527 0.083 Uiso calc R 1
C C83 0.6012(5) 0.4634(5) 0.7157(3) 0.078(3) Uani d . 1
H H83 0.6418 0.4858 0.7165 0.093 Uiso calc R 1
C C84 0.5716(5) 0.4353(5) 0.7521(3) 0.072(3) Uani d . 1
H H84 0.5916 0.4376 0.7782 0.087 Uiso calc R 1
C C85 0.5125(5) 0.4035(4) 0.7511(3) 0.068(3) Uani d . 1
H H85 0.4917 0.3851 0.7767 0.082 Uiso calc R 1
C C86 0.4839(4) 0.3986(4) 0.7128(3) 0.056(2) Uani d . 1
H H86 0.4434 0.3758 0.7123 0.067 Uiso calc R 1
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_publ_flag
C31 Si1 C11 108.3(4) ?
C31 Si1 C21 108.1(4) ?
C11 Si1 C21 108.5(3) ?
C31 Si1 Si2 109.8(3) ?
C11 Si1 Si2 113.9(3) ?
C21 Si1 Si2 108.0(3) ?
C41 Si2 C51 110.0(4) ?
C41 Si2 Si1 110.5(3) ?
C51 Si2 Si1 105.1(3) ?
C41 Si2 Si3 101.0(3) ?
C51 Si2 Si3 109.6(3) ?
Si1 Si2 Si3 120.61(12) y
C81 Si3 C61 107.2(4) ?
C81 Si3 C71 107.9(4) ?
C61 Si3 C71 109.3(4) ?
C81 Si3 Si2 108.4(3) ?
C61 Si3 Si2 108.3(3) ?
C71 Si3 Si2 115.4(3) ?
C12 C11 C16 116.4(7) ?
C12 C11 Si1 120.6(6) ?
C16 C11 Si1 123.0(6) ?
C13 C12 C11 121.6(8) ?
C13 C12 H12 119.2 ?
C11 C12 H12 119.2 ?
C12 C13 C14 120.4(8) ?
C12 C13 H13 119.8 ?
C14 C13 H13 119.8 ?
C15 C14 C13 119.9(8) ?
C15 C14 H14 120.1 ?
C13 C14 H14 120.1 ?
C14 C15 C16 119.5(8) ?
C14 C15 H15 120.2 ?
C16 C15 H15 120.2 ?
C15 C16 C11 122.1(8) ?
C15 C16 H16 118.9 ?
C11 C16 H16 118.9 ?
C22 C21 C26 116.9(8) ?
C22 C21 Si1 122.0(7) ?
C26 C21 Si1 121.1(7) ?
C21 C22 C23 120.7(10) ?
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C24 C23 C22 121.7(11) ?
C24 C23 H23 119.1 ?
C22 C23 H23 119.1 ?
C23 C24 C25 118.6(10) ?
C23 C24 H24 120.7 ?
C25 C24 H24 120.7 ?
C24 C25 C26 120.7(10) ?
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C21 C26 C25 121.3(9) ?
C21 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C32 C31 C36 116.7(8) ?
C32 C31 Si1 122.0(6) ?
C36 C31 Si1 121.3(6) ?
C31 C32 C33 121.6(8) ?
C31 C32 H32 119.2 ?
C33 C32 H32 119.2 ?
C34 C33 C32 120.3(9) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C35 C34 C33 119.1(9) ?
C35 C34 H34 120.4 ?
C33 C34 H34 120.4 ?
C34 C35 C36 121.0(8) ?
C34 C35 H35 119.5 ?
C36 C35 H35 119.5 ?
C35 C36 C31 121.2(8) ?
C35 C36 H36 119.4 ?
C31 C36 H36 119.4 ?
C42 C41 C46 115.9(8) ?
C42 C41 Si2 120.9(7) ?
C46 C41 Si2 122.8(7) ?
C41 C42 C43 122.2(9) ?
C41 C42 H42 118.9 ?
C43 C42 H42 118.9 ?
C44 C43 C42 119.4(10) ?
C44 C43 H43 120.3 ?
C42 C43 H43 120.3 ?
C45 C44 C43 120.4(10) ?
C45 C44 H44 119.8 ?
C43 C44 H44 119.8 ?
C44 C45 C46 119.7(10) ?
C44 C45 H45 120.2 ?
C46 C45 H45 120.2 ?
C45 C46 C41 122.4(9) ?
C45 C46 H46 118.8 ?
C41 C46 H46 118.8 ?
C52 C51 C56 115.7(7) ?
C52 C51 Si2 121.0(6) ?
C56 C51 Si2 123.2(6) ?
C51 C52 C53 122.9(8) ?
C51 C52 H52 118.6 ?
C53 C52 H52 118.6 ?
C54 C53 C52 119.4(9) ?
C54 C53 H53 120.3 ?
C52 C53 H53 120.3 ?
C53 C54 C55 119.3(8) ?
C53 C54 H54 120.4 ?
C55 C54 H54 120.4 ?
C56 C55 C54 120.1(8) ?
C56 C55 H55 120.0 ?
C54 C55 H55 120.0 ?
C55 C56 C51 122.7(8) ?
C55 C56 H56 118.6 ?
C51 C56 H56 118.6 ?
C66 C61 C62 119.7(8) ?
C66 C61 Si3 121.8(7) ?
C62 C61 Si3 118.4(6) ?
C63 C62 C61 119.3(9) ?
C63 C62 H62 120.3 ?
C61 C62 H62 120.3 ?
C64 C63 C62 120.7(10) ?
C64 C63 H63 119.6 ?
C62 C63 H63 119.6 ?
C63 C64 C65 119.9(9) ?
C63 C64 H64 120.0 ?
C65 C64 H64 120.0 ?
C66 C65 C64 120.4(10) ?
C66 C65 H65 119.8 ?
C64 C65 H65 119.8 ?
C61 C66 C65 119.8(10) ?
C61 C66 H66 120.1 ?
C65 C66 H66 120.1 ?
C76 C71 C72 118.5(9) ?
C76 C71 Si3 122.0(7) ?
C72 C71 Si3 119.5(7) ?
C73 C72 C71 120.5(10) ?
C73 C72 H72 119.7 ?
C71 C72 H72 119.7 ?
C72 C73 C74 119.9(10) ?
C72 C73 H73 120.1 ?
C74 C73 H73 120.1 ?
C75 C74 C73 119.7(10) ?
C75 C74 H74 120.1 ?
C73 C74 H74 120.1 ?
C74 C75 C76 119.9(10) ?
C74 C75 H75 120.1 ?
C76 C75 H75 120.1 ?
C71 C76 C75 121.5(9) ?
C71 C76 H76 119.3 ?
C75 C76 H76 119.3 ?
C82 C81 C86 116.3(8) ?
C82 C81 Si3 121.3(6) ?
C86 C81 Si3 122.4(7) ?
C83 C82 C81 122.1(9) ?
C83 C82 H82 119.0 ?
C81 C82 H82 119.0 ?
C84 C83 C82 119.9(10) ?
C84 C83 H83 120.1 ?
C82 C83 H83 120.1 ?
C83 C84 C85 119.9(9) ?
C83 C84 H84 120.0 ?
C85 C84 H84 120.0 ?
C86 C85 C84 119.7(9) ?
C86 C85 H85 120.1 ?
C84 C85 H85 120.1 ?
C85 C86 C81 122.0(9) ?
C85 C86 H86 119.0 ?
C81 C86 H86 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C31 1.872(8) ?
Si1 C11 1.881(8) ?
Si1 C21 1.892(9) ?
Si1 Si2 2.443(3) y
Si2 C41 1.890(8) ?
Si2 C51 1.894(8) ?
Si2 Si3 2.493(4) y
Si3 C81 1.881(8) ?
Si3 C61 1.892(8) ?
Si3 C71 1.904(9) ?
C11 C12 1.387(10) ?
C11 C16 1.398(11) ?
C12 C13 1.373(11) ?
C12 H12 0.9500 ?
C13 C14 1.377(12) ?
C13 H13 0.9500 ?
C14 C15 1.361(12) ?
C14 H14 0.9500 ?
C15 C16 1.384(11) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C21 C22 1.383(12) ?
C21 C26 1.383(12) ?
C22 C23 1.385(14) ?
C22 H22 0.9500 ?
C23 C24 1.352(15) ?
C23 H23 0.9500 ?
C24 C25 1.358(14) ?
C24 H24 0.9500 ?
C25 C26 1.391(13) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C31 C32 1.379(11) ?
C31 C36 1.415(11) ?
C32 C33 1.398(12) ?
C32 H32 0.9500 ?
C33 C34 1.374(13) ?
C33 H33 0.9500 ?
C34 C35 1.373(13) ?
C34 H34 0.9500 ?
C35 C36 1.373(12) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C41 C42 1.389(12) ?
C41 C46 1.402(11) ?
C42 C43 1.393(14) ?
C42 H42 0.9500 ?
C43 C44 1.389(15) ?
C43 H43 0.9500 ?
C44 C45 1.352(14) ?
C44 H44 0.9500 ?
C45 C46 1.394(12) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C51 C52 1.380(11) ?
C51 C56 1.394(11) ?
C52 C53 1.386(12) ?
C52 H52 0.9500 ?
C53 C54 1.378(12) ?
C53 H53 0.9500 ?
C54 C55 1.379(12) ?
C54 H54 0.9500 ?
C55 C56 1.368(11) ?
C55 H55 0.9500 ?
C56 H56 0.9500 ?
C61 C66 1.375(12) ?
C61 C62 1.409(12) ?
C62 C63 1.395(12) ?
C62 H62 0.9500 ?
C63 C64 1.358(14) ?
C63 H63 0.9500 ?
C64 C65 1.392(15) ?
C64 H64 0.9500 ?
C65 C66 1.392(13) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
C71 C76 1.374(12) ?
C71 C72 1.394(12) ?
C72 C73 1.389(14) ?
C72 H72 0.9500 ?
C73 C74 1.389(15) ?
C73 H73 0.9500 ?
C74 C75 1.376(14) ?
C74 H74 0.9500 ?
C75 C76 1.387(13) ?
C75 H75 0.9500 ?
C76 H76 0.9500 ?
C81 C82 1.389(12) ?
C81 C86 1.393(11) ?
C82 C83 1.383(13) ?
C82 H82 0.9500 ?
C83 C84 1.362(13) ?
C83 H83 0.9500 ?
C84 C85 1.380(14) ?
C84 H84 0.9500 ?
C85 C86 1.376(12) ?
C85 H85 0.9500 ?
C86 H86 0.9500 ?
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
C31 Si1 Si2 C41 -176.7(4)
C11 Si1 Si2 C41 -55.1(4)
C21 Si1 Si2 C41 65.6(4)
C31 Si1 Si2 C51 64.7(4)
C11 Si1 Si2 C51 -173.6(4)
C21 Si1 Si2 C51 -53.0(4)
C31 Si1 Si2 Si3 -59.5(3)
C11 Si1 Si2 Si3 62.1(3)
C21 Si1 Si2 Si3 -177.2(3)
C41 Si2 Si3 C81 -54.1(4)
C51 Si2 Si3 C81 61.9(4)
Si1 Si2 Si3 C81 -176.1(3)
C41 Si2 Si3 C61 61.9(4)
C51 Si2 Si3 C61 177.9(4)
Si1 Si2 Si3 C61 -60.0(3)
C41 Si2 Si3 C71 -175.2(4)
C51 Si2 Si3 C71 -59.2(4)
Si1 Si2 Si3 C71 62.8(3)
C31 Si1 C11 C12 -93.9(7)
C21 Si1 C11 C12 23.3(8)
Si2 Si1 C11 C12 143.6(6)
C31 Si1 C11 C16 84.1(7)
C21 Si1 C11 C16 -158.7(7)
Si2 Si1 C11 C16 -38.4(8)
C16 C11 C12 C13 -0.7(12)
Si1 C11 C12 C13 177.4(7)
C11 C12 C13 C14 1.4(13)
C12 C13 C14 C15 -1.8(14)
C13 C14 C15 C16 1.5(14)
C14 C15 C16 C11 -0.8(14)
C12 C11 C16 C15 0.4(12)
Si1 C11 C16 C15 -177.7(7)
C31 Si1 C21 C22 -170.3(7)
C11 Si1 C21 C22 72.4(8)
Si2 Si1 C21 C22 -51.5(7)
C31 Si1 C21 C26 11.2(7)
C11 Si1 C21 C26 -106.0(7)
Si2 Si1 C21 C26 130.0(6)
C26 C21 C22 C23 0.1(13)
Si1 C21 C22 C23 -178.4(8)
C21 C22 C23 C24 -0.6(16)
C22 C23 C24 C25 0.8(16)
C23 C24 C25 C26 -0.7(15)
C22 C21 C26 C25 0.1(12)
Si1 C21 C26 C25 178.6(7)
C24 C25 C26 C21 0.2(14)
C11 Si1 C31 C32 -1.5(8)
C21 Si1 C31 C32 -118.9(7)
Si2 Si1 C31 C32 123.5(7)
C11 Si1 C31 C36 176.0(6)
C21 Si1 C31 C36 58.5(7)
Si2 Si1 C31 C36 -59.1(7)
C36 C31 C32 C33 2.9(13)
Si1 C31 C32 C33 -179.5(7)
C31 C32 C33 C34 -0.7(15)
C32 C33 C34 C35 -2.0(15)
C33 C34 C35 C36 2.2(15)
C34 C35 C36 C31 0.2(14)
C32 C31 C36 C35 -2.7(12)
Si1 C31 C36 C35 179.7(7)
C51 Si2 C41 C42 -42.3(9)
Si1 Si2 C41 C42 -157.8(7)
Si3 Si2 C41 C42 73.4(8)
C51 Si2 C41 C46 145.6(7)
Si1 Si2 C41 C46 30.1(8)
Si3 Si2 C41 C46 -98.7(7)
C46 C41 C42 C43 2.1(15)
Si2 C41 C42 C43 -170.6(9)
C41 C42 C43 C44 -2.0(18)
C42 C43 C44 C45 -0.2(18)
C43 C44 C45 C46 2.1(17)
C44 C45 C46 C41 -2.1(15)
C42 C41 C46 C45 0.0(13)
Si2 C41 C46 C45 172.4(7)
C41 Si2 C51 C52 -39.2(9)
Si1 Si2 C51 C52 79.7(7)
Si3 Si2 C51 C52 -149.3(7)
C41 Si2 C51 C56 145.0(7)
Si1 Si2 C51 C56 -96.0(7)
Si3 Si2 C51 C56 34.9(7)
C56 C51 C52 C53 -0.3(14)
Si2 C51 C52 C53 -176.4(8)
C51 C52 C53 C54 1.2(16)
C52 C53 C54 C55 -1.7(14)
C53 C54 C55 C56 1.3(13)
C54 C55 C56 C51 -0.4(13)
C52 C51 C56 C55 -0.1(13)
Si2 C51 C56 C55 175.9(7)
C81 Si3 C61 C66 -125.7(7)
C71 Si3 C61 C66 -9.0(8)
Si2 Si3 C61 C66 117.5(7)
C81 Si3 C61 C62 57.5(7)
C71 Si3 C61 C62 174.2(6)
Si2 Si3 C61 C62 -59.3(7)
C66 C61 C62 C63 -2.0(12)
Si3 C61 C62 C63 174.9(6)
C61 C62 C63 C64 0.8(13)
C62 C63 C64 C65 2.3(14)
C63 C64 C65 C66 -4.2(15)
C62 C61 C66 C65 0.1(13)
Si3 C61 C66 C65 -176.7(7)
C64 C65 C66 C61 3.0(14)
C81 Si3 C71 C76 -145.8(7)
C61 Si3 C71 C76 98.0(7)
Si2 Si3 C71 C76 -24.3(7)
C81 Si3 C71 C72 32.3(7)
C61 Si3 C71 C72 -83.9(7)
Si2 Si3 C71 C72 153.8(6)
C76 C71 C72 C73 1.3(12)
Si3 C71 C72 C73 -176.9(7)
C71 C72 C73 C74 -1.7(13)
C72 C73 C74 C75 0.6(14)
C73 C74 C75 C76 0.8(14)
C72 C71 C76 C75 0.2(12)
Si3 C71 C76 C75 178.3(7)
C74 C75 C76 C71 -1.2(13)
C61 Si3 C81 C82 18.8(9)
C71 Si3 C81 C82 -98.8(8)
Si2 Si3 C81 C82 135.5(7)
C61 Si3 C81 C86 -163.3(7)
C71 Si3 C81 C86 79.1(8)
Si2 Si3 C81 C86 -46.6(8)
C86 C81 C82 C83 1.8(14)
Si3 C81 C82 C83 179.8(8)
C81 C82 C83 C84 -1.1(17)
C82 C83 C84 C85 -1.0(17)
C83 C84 C85 C86 2.3(16)
C84 C85 C86 C81 -1.6(14)
C82 C81 C86 C85 -0.4(13)
Si3 C81 C86 C85 -178.4(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 3656567
