#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518908.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_1518908
loop_
_publ_author_name
'Sbargoud, Kamal'
'Mamada, Masashi'
'Marrot, Jérôme'
'Tokito, Shizuo'
'Yassar, Abderrahim'
'Frigoli, Michel'
_publ_section_title
;
 Diindeno[1,2-b:2′,1′-n]perylene: a closed shell related
 Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic
 and charge transport properties
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3402
_journal_paper_doi               10.1039/C5SC00652J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C59 H61 Si2'
_chemical_formula_weight         826.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.006(2)
_cell_length_b                   7.6167(5)
_cell_length_c                   36.832(2)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.80
_cell_volume                     9540.0(10)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2039
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            144325
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.082
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_min         1.106
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7392
_exptl_transmission_factor_min   0.7133
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8431
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0854P)²+8.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             8431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc00652j2.cif
_cod_data_source_block           M1
_cod_depositor_comments
'Adding full bibliography for 1518906--1518908.cif.'
_cod_database_code               1518908
#BEGIN Tags that were not found in dictionaries:
_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   0.967
_shelx_estimated_absorpt_t_max   0.996
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si1A Si 0.14139(4) 1.43938(17) 0.66019(3) 0.0463(4) Uani 1 1 d . .
C1A C 0.15132(11) 1.2117(6) 0.59343(12) 0.0413(11) Uani 1 1 d . .
C2A C 0.14904(11) 1.1154(5) 0.56023(10) 0.0350(10) Uani 1 1 d . .
C3A C 0.11111(11) 1.0559(5) 0.54599(10) 0.0357(10) Uani 1 1 d . .
C4A C 0.07364(12) 1.0646(6) 0.56036(11) 0.0447(11) Uani 1 1 d . .
H4A H 0.0689 1.1219 0.5829 0.054 Uiso 1 1 calc R U
C5A C 0.04321(13) 0.9882(6) 0.54125(12) 0.0509(12) Uani 1 1 d . .
H5A H 0.0173 0.9922 0.5509 0.061 Uiso 1 1 calc R U
C6A C 0.04972(12) 0.9059(6) 0.50838(12) 0.0506(12) Uani 1 1 d . .
H6A H 0.0282 0.8548 0.4957 0.061 Uiso 1 1 calc R U
C7A C 0.08704(11) 0.8969(6) 0.49360(11) 0.0443(11) Uani 1 1 d . .
H7A H 0.0914 0.8400 0.4710 0.053 Uiso 1 1 calc R U
C8A C 0.11784(11) 0.9723(5) 0.51244(10) 0.0345(10) Uani 1 1 d . .
C9A C 0.16030(10) 0.9783(5) 0.50568(10) 0.0314(9) Uani 1 1 d . .
C10A C 0.18178(11) 0.9184(5) 0.47740(10) 0.0323(10) Uani 1 1 d . .
H10A H 0.1687 0.8679 0.4572 0.039 Uiso 1 1 calc R U
C11A C 0.22377(10) 0.9291(5) 0.47720(10) 0.0289(9) Uani 1 1 d . .
C12A C 0.24317(10) 1.0078(5) 0.50834(9) 0.0298(9) Uani 1 1 d . .
C13A C 0.28453(11) 1.0128(5) 0.50996(10) 0.0306(9) Uani 1 1 d . .
C14A C 0.30255(12) 1.0887(5) 0.54041(10) 0.0380(10) Uani 1 1 d . .
H14A H 0.3304 1.0924 0.5418 0.046 Uiso 1 1 calc R U
C15A C 0.28060(12) 1.1577(5) 0.56833(11) 0.0401(11) Uani 1 1 d . .
H15A H 0.2935 1.2086 0.5887 0.048 Uiso 1 1 calc R U
C16A C 0.24013(11) 1.1536(5) 0.56706(10) 0.0364(10) Uani 1 1 d . .
H16A H 0.2254 1.2030 0.5865 0.044 Uiso 1 1 calc R U
C17A C 0.22044(11) 1.0781(5) 0.53775(10) 0.0308(9) Uani 1 1 d . .
C18A C 0.17851(11) 1.0654(5) 0.53645(10) 0.0316(9) Uani 1 1 d . .
C19A C 0.14949(12) 1.2976(6) 0.62110(12) 0.0453(11) Uani 1 1 d . .
C20A C 0.18794(14) 1.5632(6) 0.67052(12) 0.0555(13) Uani 1 1 d . .
H20A H 0.1887 1.6631 0.6529 0.067 Uiso 1 1 calc R U
C21A C 0.22563(15) 1.4604(8) 0.66434(15) 0.0825(18) Uani 1 1 d . .
H21A H 0.2483 1.5378 0.6681 0.124 Uiso 1 1 calc R U
H21B H 0.2260 1.4149 0.6395 0.124 Uiso 1 1 calc R U
H21C H 0.2269 1.3623 0.6815 0.124 Uiso 1 1 calc R U
C22A C 0.18799(16) 1.6471(8) 0.70843(13) 0.0799(17) Uani 1 1 d . .
H22A H 0.1870 1.5547 0.7269 0.120 Uiso 1 1 calc R U
H22B H 0.1650 1.7234 0.7110 0.120 Uiso 1 1 calc R U
H22C H 0.2120 1.7166 0.7116 0.120 Uiso 1 1 calc R U
C23A C 0.12519(15) 1.2954(7) 0.69890(12) 0.0651(14) Uani 1 1 d . .
H23A H 0.1204 1.3736 0.7203 0.078 Uiso 1 1 calc R U
C24A C 0.15631(19) 1.1619(9) 0.71011(17) 0.109(2) Uani 1 1 d . .
H24A H 0.1460 1.0884 0.7298 0.164 Uiso 1 1 calc R U
H24B H 0.1799 1.2236 0.7185 0.164 Uiso 1 1 calc R U
H24C H 0.1630 1.0877 0.6893 0.164 Uiso 1 1 calc R U
C25A C 0.08621(18) 1.2004(9) 0.69046(17) 0.105(2) Uani 1 1 d . .
H25A H 0.0899 1.1226 0.6695 0.157 Uiso 1 1 calc R U
H25B H 0.0658 1.2873 0.6849 0.157 Uiso 1 1 calc R U
H25C H 0.0782 1.1310 0.7116 0.157 Uiso 1 1 calc R U
C26A C 0.0995(2) 1.5861(9) 0.64546(15) 0.100(2) Uani 1 1 d D .
H26A H 0.0786 1.5031 0.6371 0.121 Uiso 1 1 calc R U
C27A C 0.0807(3) 1.6902(12) 0.6731(2) 0.168(4) Uani 1 1 d D .
H27A H 0.0993 1.7782 0.6822 0.252 Uiso 1 1 calc R U
H27B H 0.0724 1.6140 0.6931 0.252 Uiso 1 1 calc R U
H27C H 0.0577 1.7494 0.6628 0.252 Uiso 1 1 calc R U
C28A C 0.1090(3) 1.6902(13) 0.6134(2) 0.215(6) Uani 1 1 d D .
H28A H 0.0851 1.7481 0.6045 0.323 Uiso 1 1 calc R U
H28B H 0.1195 1.6132 0.5944 0.323 Uiso 1 1 calc R U
H28C H 0.1286 1.7791 0.6197 0.323 Uiso 1 1 calc R U
Si1B Si 0.42823(3) 0.47694(17) 0.33248(3) 0.0453(4) Uani 1 1 d . .
C1B C 0.34458(13) 0.5952(6) 0.34901(11) 0.0444(11) Uani 1 1 d . .
C2B C 0.30545(11) 0.6364(6) 0.35870(11) 0.0379(10) Uani 1 1 d . .
C3B C 0.27139(11) 0.5908(5) 0.33603(10) 0.0372(10) Uani 1 1 d . .
C4B C 0.26957(13) 0.5133(6) 0.30221(11) 0.0488(12) Uani 1 1 d . .
H4B H 0.2929 0.4799 0.2898 0.059 Uiso 1 1 calc R U
C5B C 0.23292(14) 0.4851(6) 0.28677(12) 0.0548(13) Uani 1 1 d . .
H5B H 0.2312 0.4341 0.2633 0.066 Uiso 1 1 calc R U
C6B C 0.19874(14) 0.5304(6) 0.30510(12) 0.0529(13) Uani 1 1 d . .
H6B H 0.1739 0.5074 0.2943 0.063 Uiso 1 1 calc R U
C7B C 0.20054(12) 0.6094(6) 0.33924(11) 0.0450(11) Uani 1 1 d . .
H7B H 0.1772 0.6419 0.3517 0.054 Uiso 1 1 calc R U
C8B C 0.23690(11) 0.6390(5) 0.35438(10) 0.0365(10) Uani 1 1 d . .
C9B C 0.24899(11) 0.7205(5) 0.38876(10) 0.0332(9) Uani 1 1 d . .
C10B C 0.22779(11) 0.7877(5) 0.41652(10) 0.0328(10) Uani 1 1 d . .
H10B H 0.1999 0.7856 0.4151 0.039 Uiso 1 1 calc R U
C11B C 0.24613(11) 0.8624(5) 0.44820(9) 0.0297(9) Uani 1 1 d . .
C12B C 0.28866(10) 0.8653(5) 0.44964(10) 0.0307(9) Uani 1 1 d . .
C13B C 0.30798(11) 0.9412(5) 0.47990(10) 0.0337(10) Uani 1 1 d . .
C14B C 0.34894(12) 0.9462(6) 0.48035(11) 0.0487(12) Uani 1 1 d . .
H14B H 0.3621 0.9969 0.5006 0.058 Uiso 1 1 calc R U
C15B C 0.37067(12) 0.8794(7) 0.45216(12) 0.0583(14) Uani 1 1 d . .
H15B H 0.3986 0.8848 0.4530 0.070 Uiso 1 1 calc R U
C16B C 0.35223(12) 0.8046(6) 0.42260(11) 0.0501(12) Uani 1 1 d . .
H16B H 0.3677 0.7585 0.4033 0.060 Uiso 1 1 calc R U
C17B C 0.31168(11) 0.7952(5) 0.42043(10) 0.0354(10) Uani 1 1 d . .
C18B C 0.29153(10) 0.7174(5) 0.38986(10) 0.0353(10) Uani 1 1 d . .
C19B C 0.37778(13) 0.5528(6) 0.34080(11) 0.0503(12) Uani 1 1 d . .
C20B C 0.46149(15) 0.6699(7) 0.33018(16) 0.0744(16) Uani 1 1 d . .
H20B H 0.4885 0.6246 0.3249 0.089 Uiso 1 1 calc R U
C21B C 0.4505(2) 0.7943(9) 0.2992(2) 0.145(3) Uani 1 1 d . .
H21D H 0.4252 0.8503 0.3046 0.218 Uiso 1 1 calc R U
H21E H 0.4484 0.7278 0.2766 0.218 Uiso 1 1 calc R U
H21F H 0.4708 0.8846 0.2967 0.218 Uiso 1 1 calc R U
C22B C 0.4637(2) 0.7705(9) 0.3662(2) 0.130(3) Uani 1 1 d . .
H22D H 0.4849 0.8574 0.3650 0.195 Uiso 1 1 calc R U
H22E H 0.4689 0.6880 0.3860 0.195 Uiso 1 1 calc R U
H22F H 0.4386 0.8303 0.3706 0.195 Uiso 1 1 calc R U
C23B C 0.44201(16) 0.3347(11) 0.3707(2) 0.138(3) Uani 1 1 d D .
H23B H 0.4443 0.4359 0.3879 0.165 Uiso 1 1 calc R U
C24B C 0.48541(17) 0.2899(9) 0.37380(18) 0.107(2) Uani 1 1 d . .
H24D H 0.4901 0.2254 0.3964 0.161 Uiso 1 1 calc R U
H24E H 0.5009 0.3983 0.3739 0.161 Uiso 1 1 calc R U
H24F H 0.4932 0.2170 0.3531 0.161 Uiso 1 1 calc R U
C25B C 0.4151(2) 0.2482(12) 0.39259(19) 0.154(4) Uani 1 1 d D .
H25D H 0.4069 0.1390 0.3807 0.231 Uiso 1 1 calc R U
H25E H 0.3921 0.3235 0.3965 0.231 Uiso 1 1 calc R U
H25F H 0.4273 0.2209 0.4160 0.231 Uiso 1 1 calc R U
C26B C 0.42814(15) 0.3598(11) 0.2887(2) 0.130(3) Uani 1 1 d D .
H26B H 0.4230 0.4628 0.2725 0.156 Uiso 1 1 calc R U
C27B C 0.39608(15) 0.2558(9) 0.27806(16) 0.098(2) Uani 1 1 d D .
H27D H 0.3997 0.2174 0.2529 0.147 Uiso 1 1 calc R U
H27E H 0.3718 0.3246 0.2799 0.147 Uiso 1 1 calc R U
H27F H 0.3943 0.1529 0.2939 0.147 Uiso 1 1 calc R U
C28B C 0.46824(14) 0.3087(9) 0.27373(15) 0.093(2) Uani 1 1 d . .
H28D H 0.4797 0.2166 0.2890 0.139 Uiso 1 1 calc R U
H28E H 0.4855 0.4116 0.2737 0.139 Uiso 1 1 calc R U
H28F H 0.4653 0.2650 0.2489 0.139 Uiso 1 1 calc R U
C29 C 0.01776(15) 0.4750(8) 0.53311(14) 0.0701(15) Uani 1 1 d . .
H29 H 0.0299 0.4575 0.5560 0.084 Uiso 1 1 calc R U
C30 C 0.03505(14) 0.4120(7) 0.50230(15) 0.0669(15) Uani 1 1 d . .
H30 H 0.0594 0.3514 0.5039 0.080 Uiso 1 1 calc R U
C31 C 0.01758(16) 0.4355(7) 0.46916(15) 0.0704(15) Uani 1 1 d . .
H31 H 0.0297 0.3906 0.4478 0.084 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
C19A Si1A C23A 107.3(2) . .
C19A Si1A C20A 109.3(2) . .
C23A Si1A C20A 112.7(2) . .
C19A Si1A C26A 103.7(2) . .
C23A Si1A C26A 110.0(3) . .
C20A Si1A C26A 113.3(3) . .
C19A C1A C2A 173.7(4) . .
C18A C2A C1A 130.1(4) . .
C18A C2A C3A 109.0(3) . .
C1A C2A C3A 120.9(3) . .
C4A C3A C8A 120.5(4) . .
C4A C3A C2A 131.3(4) . .
C8A C3A C2A 108.1(3) . .
C5A C4A C3A 118.4(4) . .
C5A C4A H4A 120.8 . .
C3A C4A H4A 120.8 . .
C4A C5A C6A 121.2(4) . .
C4A C5A H5A 119.4 . .
C6A C5A H5A 119.4 . .
C5A C6A C7A 121.0(4) . .
C5A C6A H6A 119.5 . .
C7A C6A H6A 119.5 . .
C8A C7A C6A 118.5(4) . .
C8A C7A H7A 120.7 . .
C6A C7A H7A 120.7 . .
C7A C8A C3A 120.4(3) . .
C7A C8A C9A 132.4(4) . .
C3A C8A C9A 107.2(3) . .
C10A C9A C18A 121.7(3) . .
C10A C9A C8A 130.7(4) . .
C18A C9A C8A 107.6(3) . .
C9A C10A C11A 121.6(4) . .
C9A C10A H10A 119.2 . .
C11A C10A H10A 119.2 . .
C11B C11A C10A 121.6(3) . .
C11B C11A C12A 120.2(3) . .
C10A C11A C12A 118.2(3) . .
C13A C12A C17A 119.7(3) . .
C13A C12A C11A 119.9(3) . .
C17A C12A C11A 120.4(3) . .
C14A C13A C12A 118.8(4) . .
C14A C13A C13B 121.2(3) . .
C12A C13A C13B 120.0(3) . .
C15A C14A C13A 121.2(4) . .
C15A C14A H14A 119.4 . .
C13A C14A H14A 119.4 . .
C14A C15A C16A 120.6(4) . .
C14A C15A H15A 119.7 . .
C16A C15A H15A 119.7 . .
C15A C16A C17A 121.0(4) . .
C15A C16A H16A 119.5 . .
C17A C16A H16A 119.5 . .
C16A C17A C18A 122.2(3) . .
C16A C17A C12A 118.7(3) . .
C18A C17A C12A 119.1(3) . .
C2A C18A C17A 133.0(4) . .
C2A C18A C9A 108.1(3) . .
C17A C18A C9A 118.8(3) . .
C1A C19A Si1A 172.9(4) . .
C21A C20A C22A 110.5(4) . .
C21A C20A Si1A 114.9(3) . .
C22A C20A Si1A 113.2(3) . .
C21A C20A H20A 105.8 . .
C22A C20A H20A 105.8 . .
Si1A C20A H20A 105.8 . .
C20A C21A H21A 109.5 . .
C20A C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C20A C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C20A C22A H22A 109.5 . .
C20A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C20A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C24A C23A C25A 109.8(5) . .
C24A C23A Si1A 113.0(4) . .
C25A C23A Si1A 111.9(4) . .
C24A C23A H23A 107.3 . .
C25A C23A H23A 107.3 . .
Si1A C23A H23A 107.3 . .
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 H25A 109.5 . .
C23A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C23A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C27A C26A C28A 111.8(6) . .
C27A C26A Si1A 117.2(5) . .
C28A C26A Si1A 112.8(4) . .
C27A C26A H26A 104.5 . .
C28A C26A H26A 104.5 . .
Si1A C26A H26A 104.5 . .
C26A C27A H27A 109.5 . .
C26A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C26A C28A H28A 109.5 . .
C26A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C26A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C19B Si1B C23B 107.2(3) . .
C19B Si1B C26B 107.3(2) . .
C23B Si1B C26B 112.7(4) . .
C19B Si1B C20B 109.1(2) . .
C23B Si1B C20B 110.2(3) . .
C26B Si1B C20B 110.1(3) . .
C19B C1B C2B 177.4(5) . .
C18B C2B C1B 129.0(4) . .
C18B C2B C3B 107.9(3) . .
C1B C2B C3B 123.1(4) . .
C4B C3B C8B 120.6(4) . .
C4B C3B C2B 130.5(4) . .
C8B C3B C2B 108.9(3) . .
C3B C4B C5B 118.5(4) . .
C3B C4B H4B 120.8 . .
C5B C4B H4B 120.8 . .
C4B C5B C6B 121.0(4) . .
C4B C5B H5B 119.5 . .
C6B C5B H5B 119.5 . .
C5B C6B C7B 120.6(4) . .
C5B C6B H6B 119.7 . .
C7B C6B H6B 119.7 . .
C8B C7B C6B 118.4(4) . .
C8B C7B H7B 120.8 . .
C6B C7B H7B 120.8 . .
C7B C8B C3B 120.9(4) . .
C7B C8B C9B 132.1(4) . .
C3B C8B C9B 107.0(3) . .
C10B C9B C18B 121.2(4) . .
C10B C9B C8B 131.5(4) . .
C18B C9B C8B 107.3(3) . .
C9B C10B C11B 122.1(3) . .
C9B C10B H10B 119.0 . .
C11B C10B H10B 119.0 . .
C11A C11B C10B 121.6(3) . .
C11A C11B C12B 120.5(3) . .
C10B C11B C12B 117.9(3) . .
C13B C12B C17B 119.3(3) . .
C13B C12B C11B 119.9(3) . .
C17B C12B C11B 120.8(3) . .
C14B C13B C12B 119.0(4) . .
C14B C13B C13A 121.5(4) . .
C12B C13B C13A 119.5(3) . .
C15B C14B C13B 121.3(4) . .
C15B C14B H14B 119.4 . .
C13B C14B H14B 119.4 . .
C14B C15B C16B 120.4(4) . .
C14B C15B H15B 119.8 . .
C16B C15B H15B 119.8 . .
C15B C16B C17B 121.3(4) . .
C15B C16B H16B 119.3 . .
C17B C16B H16B 119.3 . .
C16B C17B C12B 118.8(4) . .
C16B C17B C18B 122.6(4) . .
C12B C17B C18B 118.6(3) . .
C2B C18B C17B 131.7(3) . .
C2B C18B C9B 109.0(3) . .
C17B C18B C9B 119.3(3) . .
C1B C19B Si1B 174.5(4) . .
C21B C20B C22B 110.3(5) . .
C21B C20B Si1B 112.1(5) . .
C22B C20B Si1B 112.7(4) . .
C21B C20B H20B 107.2 . .
C22B C20B H20B 107.2 . .
Si1B C20B H20B 107.2 . .
C20B C21B H21D 109.5 . .
C20B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C20B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C20B C22B H22D 109.5 . .
C20B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C20B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C25B C23B C24B 119.5(6) . .
C25B C23B Si1B 123.8(5) . .
C24B C23B Si1B 115.9(5) . .
C25B C23B H23B 92.9 . .
C24B C23B H23B 92.9 . .
Si1B C23B H23B 92.9 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C23B C25B H25D 109.5 . .
C23B C25B H25E 109.5 . .
H25D C25B H25E 109.5 . .
C23B C25B H25F 109.5 . .
H25D C25B H25F 109.5 . .
H25E C25B H25F 109.5 . .
C27B C26B C28B 116.9(5) . .
C27B C26B Si1B 121.2(4) . .
C28B C26B Si1B 116.0(4) . .
C27B C26B H26B 98.1 . .
C28B C26B H26B 98.1 . .
Si1B C26B H26B 98.1 . .
C26B C27B H27D 109.5 . .
C26B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C26B C28B H28D 109.5 . .
C26B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C26B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C30 C29 C31 119.8(5) . 5_566
C30 C29 H29 120.1 . .
C31 C29 H29 120.1 5_566 .
C29 C30 C31 120.5(5) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C29 119.7(5) . 5_566
C30 C31 H31 120.2 . .
C29 C31 H31 120.2 5_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1A C19A 1.821(5) .
Si1A C23A 1.881(5) .
Si1A C20A 1.881(5) .
Si1A C26A 1.889(6) .
C1A C19A 1.213(5) .
C1A C2A 1.428(6) .
C2A C18A 1.385(5) .
C2A C3A 1.464(5) .
C3A C4A 1.382(5) .
C3A C8A 1.409(5) .
C4A C5A 1.380(6) .
C4A H4A 0.9500 .
C5A C6A 1.381(6) .
C5A H5A 0.9500 .
C6A C7A 1.383(5) .
C6A H6A 0.9500 .
C7A C8A 1.382(5) .
C7A H7A 0.9500 .
C8A C9A 1.466(5) .
C9A C10A 1.352(5) .
C9A C18A 1.452(5) .
C10A C11A 1.430(5) .
C10A H10A 0.9500 .
C11A C11B 1.406(5) .
C11A C12A 1.453(5) .
C12A C13A 1.408(5) .
C12A C17A 1.434(5) .
C13A C14A 1.402(5) .
C13A C13B 1.470(5) .
C14A C15A 1.375(5) .
C14A H14A 0.9500 .
C15A C16A 1.377(5) .
C15A H15A 0.9500 .
C16A C17A 1.395(5) .
C16A H16A 0.9500 .
C17A C18A 1.430(5) .
C20A C21A 1.519(6) .
C20A C22A 1.536(6) .
C20A H20A 1.0000 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A C24A 1.525(7) .
C23A C25A 1.542(7) .
C23A H23A 1.0000 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C26A C27A 1.440(8) .
C26A C28A 1.459(8) .
C26A H26A 1.0000 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
Si1B C19B 1.836(5) .
Si1B C23B 1.838(6) .
Si1B C26B 1.844(6) .
Si1B C20B 1.857(5) .
C1B C19B 1.213(5) .
C1B C2B 1.413(6) .
C2B C18B 1.386(5) .
C2B C3B 1.469(5) .
C3B C4B 1.380(5) .
C3B C8B 1.403(5) .
C4B C5B 1.387(6) .
C4B H4B 0.9500 .
C5B C6B 1.388(6) .
C5B H5B 0.9500 .
C6B C7B 1.395(6) .
C6B H6B 0.9500 .
C7B C8B 1.375(5) .
C7B H7B 0.9500 .
C8B C9B 1.469(5) .
C9B C10B 1.352(5) .
C9B C18B 1.447(5) .
C10B C11B 1.440(5) .
C10B H10B 0.9500 .
C11B C12B 1.447(5) .
C12B C13B 1.417(5) .
C12B C17B 1.434(5) .
C13B C14B 1.393(5) .
C14B C15B 1.372(6) .
C14B H14B 0.9500 .
C15B C16B 1.380(6) .
C15B H15B 0.9500 .
C16B C17B 1.383(5) .
C16B H16B 0.9500 .
C17B C18B 1.445(5) .
C20B C21B 1.528(8) .
C20B C22B 1.534(8) .
C20B H20B 1.0000 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B C25B 1.386(8) .
C23B C24B 1.519(7) .
C23B H23B 1.0000 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C26B C27B 1.403(7) .
C26B C28B 1.521(6) .
C26B H26B 1.0000 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29 C30 1.365(7) .
C29 C31 1.384(7) 5_566
C29 H29 0.9500 .
C30 C31 1.370(7) .
C30 H30 0.9500 .
C31 C29 1.384(7) 5_566
C31 H31 0.9500 .
