#------------------------------------------------------------------------------
#$Date: 2017-07-25 07:38:36 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/37/7043760.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_7043760
loop_
_publ_author_name
'Obeid, Naim M.'
'Klemmer, Lukas'
'Maus, Daniel'
'Zimmer, Michael'
'Jeck, Jonathan'
'Bejan, Iulia'
'White, Andrew J. P.'
'Huch, Volker'
'Jung, Gregor'
'Scheschkewitz, David'
_publ_section_title
;
 (Oligo)aromatic species with one or two conjugated Si[double bond, length
 as m-dash]Si bonds: near-IR emission of anthracenyl-bridged
 tetrasiladiene.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00397h
_journal_year                    2017
_chemical_formula_moiety         'C59 H78 Si2, 0.5(C5 H12), 0.25(C6 H6)'
_chemical_formula_sum            'C63 H85.5 Si2'
_chemical_formula_weight         898.99
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.878(3)
_cell_angle_beta                 101.103(3)
_cell_angle_gamma                96.251(3)
_cell_formula_units_Z            4
_cell_length_a                   14.5999(9)
_cell_length_b                   19.1502(11)
_cell_length_c                   20.8629(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.15
_cell_volume                     5644.2(6)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.931
_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  0.1047
_diffrn_reflns_av_unetI/netI     0.1924
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66625
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.555
_diffrn_reflns_theta_min         1.003
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       block
_exptl_crystal_F_000             1966
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         21894
_refine_ls_number_restraints     976
_refine_ls_restrained_S_all      1.586
_refine_ls_R_factor_all          0.2892
_refine_ls_R_factor_gt           0.2122
_refine_ls_shift/su_max          5.826
_refine_ls_shift/su_mean         0.115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10155
_reflns_number_total             21894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00397h2.cif
_cod_data_source_block           sh3728
_cod_original_formula_sum        'C63 H85.50 Si2'
_cod_database_code               7043760
_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   0.949
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_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 0.30506(10) 0.82152(8) 0.05741(9) 0.0291(5) Uani 1 1 d . U . . .
Si2 Si 0.20897(10) 0.72900(8) 0.05802(9) 0.0272(4) Uani 1 1 d . U . . .
C1 C 0.2636(3) 0.8926(3) 0.0070(3) 0.0259(13) Uani 1 1 d . U . . .
C2 C 0.2238(3) 0.8800(3) -0.0608(3) 0.0254(13) Uani 1 1 d . U . . .
C3 C 0.2145(4) 0.8126(3) -0.0998(3) 0.0316(15) Uani 1 1 d . U . . .
H3 H 0.2334 0.7731 -0.0790 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1796(4) 0.8036(3) -0.1654(3) 0.0368(16) Uani 1 1 d . U . . .
H4 H 0.1758 0.7583 -0.1898 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1486(4) 0.8603(3) -0.1984(3) 0.0382(16) Uani 1 1 d . U . . .
H5 H 0.1233 0.8526 -0.2445 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1546(4) 0.9252(3) -0.1648(3) 0.0341(15) Uani 1 1 d . U . . .
H6 H 0.1331 0.9628 -0.1874 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1931(4) 0.9380(3) -0.0957(3) 0.0296(14) Uani 1 1 d . U . . .
C8 C 0.2016(3) 1.0046(3) -0.0602(3) 0.0302(14) Uani 1 1 d . U . . .
H8 H 0.1798 1.0422 -0.0827 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2400(3) 1.0186(3) 0.0060(3) 0.0276(14) Uani 1 1 d . U . . .
C10 C 0.2492(4) 1.0878(3) 0.0420(3) 0.0337(15) Uani 1 1 d . U . . .
H10 H 0.2272 1.1254 0.0195 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2873(4) 1.1010(3) 0.1059(3) 0.0372(16) Uani 1 1 d . U . . .
H11 H 0.2929 1.1476 0.1281 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3196(4) 1.0462(3) 0.1407(3) 0.0362(16) Uani 1 1 d . U . . .
H12 H 0.3463 1.0559 0.1865 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3126(3) 0.9795(3) 0.1092(3) 0.0306(14) Uani 1 1 d . U . . .
H13 H 0.3353 0.9434 0.1335 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2724(3) 0.9623(3) 0.0413(3) 0.0259(13) Uani 1 1 d . U . . .
C15 C 0.4335(4) 0.8278(3) 0.0941(3) 0.0261(13) Uani 1 1 d . U . . .
C16 C 0.4967(4) 0.8267(3) 0.0502(3) 0.0295(14) Uani 1 1 d . U . . .
C17 C 0.5934(4) 0.8276(3) 0.0753(3) 0.0290(14) Uani 1 1 d . U . . .
H17 H 0.6354 0.8280 0.0458 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6283(4) 0.8279(3) 0.1405(3) 0.0278(14) Uani 1 1 d . U . . .
C19 C 0.5679(4) 0.8304(3) 0.1842(3) 0.0306(14) Uani 1 1 d . U . . .
H19 H 0.5922 0.8320 0.2300 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4710(4) 0.8306(3) 0.1610(3) 0.0306(14) Uani 1 1 d . U . . .
C21 C 0.4636(4) 0.8267(3) -0.0228(3) 0.0327(14) Uani 1 1 d . U . . .
H21 H 0.3940 0.8124 -0.0331 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4812(4) 0.9012(3) -0.0425(3) 0.0453(18) Uani 1 1 d . U . . .
H22A H 0.4506 0.9339 -0.0170 0.068 Uiso 1 1 calc R U . . .
H22B H 0.4551 0.9002 -0.0895 0.068 Uiso 1 1 calc R U . . .
H22C H 0.5490 0.9170 -0.0335 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5064(4) 0.7728(3) -0.0644(3) 0.0464(18) Uani 1 1 d . U . . .
H23A H 0.5739 0.7881 -0.0595 0.070 Uiso 1 1 calc R U . . .
H23B H 0.4752 0.7697 -0.1108 0.070 Uiso 1 1 calc R U . . .
H23C H 0.4971 0.7262 -0.0493 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7334(4) 0.8255(3) 0.1663(3) 0.0373(16) Uani 1 1 d . U . . .
H24 H 0.7653 0.8309 0.1284 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7794(4) 0.8854(3) 0.2202(3) 0.0474(19) Uani 1 1 d . U . . .
H25A H 0.7531 0.8801 0.2595 0.071 Uiso 1 1 calc R U . . .
H25B H 0.7674 0.9309 0.2049 0.071 Uiso 1 1 calc R U . . .
H25C H 0.8475 0.8838 0.2310 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7501(4) 0.7531(3) 0.1883(4) 0.0473(19) Uani 1 1 d . U . . .
H26A H 0.7212 0.7462 0.2262 0.071 Uiso 1 1 calc R U . . .
H26B H 0.8180 0.7512 0.2007 0.071 Uiso 1 1 calc R U . . .
H26C H 0.7219 0.7157 0.1520 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4111(4) 0.8355(3) 0.2139(3) 0.0429(16) Uani 1 1 d . U . . .
H27 H 0.3447 0.8366 0.1907 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4410(4) 0.9033(3) 0.2612(3) 0.057(2) Uani 1 1 d . U . . .
H28A H 0.5042 0.9023 0.2874 0.086 Uiso 1 1 calc R U . . .
H28B H 0.3965 0.9075 0.2906 0.086 Uiso 1 1 calc R U . . .
H28C H 0.4418 0.9440 0.2363 0.086 Uiso 1 1 calc R U . . .
C29 C 0.4114(4) 0.7711(4) 0.2511(4) 0.056(2) Uani 1 1 d . U . . .
H29A H 0.3859 0.7283 0.2201 0.084 Uiso 1 1 calc R U . . .
H29B H 0.3724 0.7763 0.2842 0.084 Uiso 1 1 calc R U . . .
H29C H 0.4760 0.7672 0.2729 0.084 Uiso 1 1 calc R U . . .
C30 C 0.2384(4) 0.6573(3) 0.1113(3) 0.0282(14) Uani 1 1 d . U . . .
C31 C 0.3082(4) 0.6126(3) 0.1031(3) 0.0305(14) Uani 1 1 d . U . . .
C32 C 0.3195(4) 0.5572(3) 0.1418(3) 0.0325(15) Uani 1 1 d . U . . .
H32 H 0.3669 0.5281 0.1366 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2647(4) 0.5434(3) 0.1870(3) 0.0329(14) Uani 1 1 d . U . . .
C34 C 0.1966(4) 0.5882(3) 0.1946(3) 0.0324(15) Uani 1 1 d . U . . .
H34 H 0.1581 0.5803 0.2258 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1844(4) 0.6436(3) 0.1576(3) 0.0273(13) Uani 1 1 d . U . . .
C36 C 0.3758(4) 0.6243(3) 0.0569(3) 0.0365(15) Uani 1 1 d . U . . .
H36 H 0.3582 0.6650 0.0329 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4779(4) 0.6434(3) 0.0941(3) 0.0499(19) Uani 1 1 d . U . . .
H37A H 0.4828 0.6848 0.1269 0.075 Uiso 1 1 calc R U . . .
H37B H 0.5182 0.6544 0.0629 0.075 Uiso 1 1 calc R U . . .
H37C H 0.4983 0.6033 0.1162 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3693(4) 0.5595(3) 0.0051(4) 0.056(2) Uani 1 1 d . U . . .
H38A H 0.3041 0.5472 -0.0194 0.084 Uiso 1 1 calc R U . . .
H38B H 0.3894 0.5193 0.0271 0.084 Uiso 1 1 calc R U . . .
H38C H 0.4103 0.5708 -0.0255 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2804(4) 0.4868(3) 0.2320(3) 0.0389(16) Uani 1 1 d . U . . .
H39 H 0.3251 0.4568 0.2157 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3269(5) 0.5207(3) 0.3020(4) 0.067(2) Uani 1 1 d . U . . .
H40A H 0.3847 0.5515 0.3010 0.100 Uiso 1 1 calc R U . . .
H40B H 0.3423 0.4835 0.3297 0.100 Uiso 1 1 calc R U . . .
H40C H 0.2835 0.5489 0.3202 0.100 Uiso 1 1 calc R U . . .
C41 C 0.1906(4) 0.4382(3) 0.2328(3) 0.0435(18) Uani 1 1 d . U . . .
H41A H 0.1468 0.4657 0.2511 0.065 Uiso 1 1 calc R U . . .
H41B H 0.2062 0.4006 0.2599 0.065 Uiso 1 1 calc R U . . .
H41C H 0.1613 0.4170 0.1877 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1101(4) 0.6906(3) 0.1732(3) 0.0295(15) Uani 1 1 d . U . . .
H42 H 0.1136 0.7310 0.1466 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0109(4) 0.6499(3) 0.1509(3) 0.0350(16) Uani 1 1 d . U . . .
H43A H 0.0053 0.6090 0.1752 0.052 Uiso 1 1 calc R U . . .
H43B H -0.0007 0.6336 0.1037 0.052 Uiso 1 1 calc R U . . .
H43C H -0.0354 0.6811 0.1597 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1316(4) 0.7219(3) 0.2451(3) 0.0378(16) Uani 1 1 d . U . . .
H44A H 0.1284 0.6837 0.2727 0.057 Uiso 1 1 calc R U . . .
H44B H 0.0854 0.7537 0.2526 0.057 Uiso 1 1 calc R U . . .
H44C H 0.1949 0.7487 0.2563 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0805(3) 0.7174(2) 0.0160(3) 0.0209(13) Uani 1 1 d . U . . .
C46 C 0.0137(3) 0.7616(2) 0.0331(3) 0.0203(13) Uani 1 1 d . U . . .
C47 C -0.0826(3) 0.7389(3) 0.0091(3) 0.0225(14) Uani 1 1 d . U . . .
H47 H -0.1267 0.7690 0.0195 0.027 Uiso 1 1 calc R U . . .
C48 C -0.1162(3) 0.6742(3) -0.0293(3) 0.0236(14) Uani 1 1 d . U . . .
C49 C -0.0500(3) 0.6336(3) -0.0476(3) 0.0252(14) Uani 1 1 d . U . . .
H49 H -0.0713 0.5905 -0.0761 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0472(3) 0.6540(2) -0.0257(3) 0.0227(13) Uani 1 1 d . U . . .
C51 C 0.0415(4) 0.8341(2) 0.0746(3) 0.0230(13) Uani 1 1 d . U . . .
H51 H 0.1100 0.8383 0.0951 0.028 Uiso 1 1 calc R U . . .
C52 C -0.0120(3) 0.8439(3) 0.1301(3) 0.0273(14) Uani 1 1 d . U . . .
H52A H -0.0792 0.8425 0.1113 0.041 Uiso 1 1 calc R U . . .
H52B H 0.0118 0.8897 0.1568 0.041 Uiso 1 1 calc R U . . .
H52C H -0.0031 0.8058 0.1577 0.041 Uiso 1 1 calc R U . . .
C53 C 0.0283(3) 0.8937(3) 0.0310(3) 0.0285(15) Uani 1 1 d . U . . .
H53A H 0.0610 0.8861 -0.0054 0.043 Uiso 1 1 calc R U . . .
H53B H 0.0544 0.9394 0.0573 0.043 Uiso 1 1 calc R U . . .
H53C H -0.0390 0.8936 0.0134 0.043 Uiso 1 1 calc R U . . .
C54 C -0.2207(4) 0.6496(3) -0.0525(3) 0.0316(15) Uani 1 1 d . U . . .
H54 H -0.2278 0.5999 -0.0745 0.038 Uiso 1 1 calc R U . . .
C55 C -0.2708(4) 0.6485(3) 0.0046(3) 0.0464(18) Uani 1 1 d . U . . .
H55A H -0.2405 0.6194 0.0363 0.070 Uiso 1 1 calc R U . . .
H55B H -0.3369 0.6285 -0.0118 0.070 Uiso 1 1 calc R U . . .
H55C H -0.2674 0.6969 0.0262 0.070 Uiso 1 1 calc R U . . .
C56 C -0.2650(4) 0.6936(3) -0.1033(3) 0.0436(17) Uani 1 1 d . U . . .
H56A H -0.2616 0.7425 -0.0828 0.065 Uiso 1 1 calc R U . . .
H56B H -0.3311 0.6739 -0.1203 0.065 Uiso 1 1 calc R U . . .
H56C H -0.2312 0.6930 -0.1395 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1130(4) 0.6072(3) -0.0521(3) 0.0307(14) Uani 1 1 d . U . . .
H57 H 0.1789 0.6296 -0.0322 0.037 Uiso 1 1 calc R U . . .
C58 C 0.1009(4) 0.6048(3) -0.1263(3) 0.0461(17) Uani 1 1 d . U . . .
H58A H 0.0382 0.5804 -0.1477 0.069 Uiso 1 1 calc R U . . .
H58B H 0.1491 0.5793 -0.1413 0.069 Uiso 1 1 calc R U . . .
H58C H 0.1074 0.6532 -0.1378 0.069 Uiso 1 1 calc R U . . .
C59 C 0.1025(4) 0.5326(3) -0.0321(4) 0.0484(19) Uani 1 1 d . U . . .
H59A H 0.0374 0.5101 -0.0483 0.073 Uiso 1 1 calc R U . . .
H59B H 0.1183 0.5354 0.0160 0.073 Uiso 1 1 calc R U . . .
H59C H 0.1452 0.5045 -0.0511 0.073 Uiso 1 1 calc R U . . .
Si3 Si 0.18187(12) 0.18939(9) 0.40753(10) 0.0395(5) Uani 1 1 d . U . . .
Si4 Si 0.06559(12) 0.23365(8) 0.43652(9) 0.0363(5) Uani 1 1 d . U . . .
C60 C 0.1562(4) 0.1260(3) 0.3289(3) 0.0330(14) Uani 1 1 d . U . . .
C61 C 0.1771(4) 0.0554(3) 0.3329(3) 0.0288(14) Uani 1 1 d . U . . .
C62 C 0.2086(4) 0.0302(3) 0.3941(3) 0.0392(16) Uani 1 1 d . U . . .
H62 H 0.2165 0.0613 0.4338 0.047 Uiso 1 1 calc R U . . .
C63 C 0.2276(4) -0.0375(3) 0.3966(3) 0.0419(17) Uani 1 1 d . U . . .
H63 H 0.2479 -0.0533 0.4380 0.050 Uiso 1 1 calc R U . . .
C64 C 0.2176(4) -0.0840(3) 0.3390(4) 0.0396(16) Uani 1 1 d . U . . .
H64 H 0.2320 -0.1309 0.3418 0.047 Uiso 1 1 calc R U . . .
C65 C 0.1879(4) -0.0634(3) 0.2794(3) 0.0355(15) Uani 1 1 d . U . . .
H65 H 0.1827 -0.0956 0.2407 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1640(4) 0.0073(3) 0.2740(3) 0.0290(14) Uani 1 1 d . U . . .
C67 C 0.1306(4) 0.0284(3) 0.2135(3) 0.0304(14) Uani 1 1 d . U . . .
H67 H 0.1232 -0.0041 0.1748 0.037 Uiso 1 1 calc R U . . .
C68 C 0.1072(3) 0.0972(3) 0.2082(3) 0.0249(13) Uani 1 1 d . U . . .
C69 C 0.0733(4) 0.1182(3) 0.1460(3) 0.0315(14) Uani 1 1 d . U . . .
H69 H 0.0638 0.0848 0.1077 0.038 Uiso 1 1 calc R U . . .
C70 C 0.0540(4) 0.1850(3) 0.1400(3) 0.0339(15) Uani 1 1 d . U . . .
H70 H 0.0326 0.1987 0.0977 0.041 Uiso 1 1 calc R U . . .
C71 C 0.0660(4) 0.2342(3) 0.1972(3) 0.0322(15) Uani 1 1 d . U . . .
H71 H 0.0525 0.2811 0.1930 0.039 Uiso 1 1 calc R U . . .
C72 C 0.0963(4) 0.2159(3) 0.2577(3) 0.0328(15) Uani 1 1 d . U . . .
H72 H 0.1023 0.2500 0.2953 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1197(4) 0.1461(3) 0.2666(3) 0.0269(13) Uani 1 1 d . U . . .
C74 C 0.3096(4) 0.2199(3) 0.4481(4) 0.0379(15) Uani 1 1 d . U . . .
C75 C 0.3707(4) 0.2469(3) 0.4101(3) 0.0372(15) Uani 1 1 d . U . . .
C76 C 0.4647(4) 0.2693(3) 0.4388(4) 0.0504(19) Uani 1 1 d . U . . .
H76 H 0.5055 0.2859 0.4116 0.060 Uiso 1 1 calc R U . . .
C77 C 0.5012(5) 0.2687(4) 0.5033(4) 0.062(2) Uani 1 1 d D U . . .
C78 C 0.4409(5) 0.2430(3) 0.5414(4) 0.060(2) Uani 1 1 d . U . . .
H78 H 0.4649 0.2415 0.5868 0.072 Uiso 1 1 calc R U . . .
C79 C 0.3456(4) 0.2192(3) 0.5155(4) 0.0468(17) Uani 1 1 d . U . . .
C80 C 0.3376(4) 0.2511(3) 0.3377(3) 0.0409(16) Uani 1 1 d . U . . .
H80 H 0.2672 0.2456 0.3285 0.049 Uiso 1 1 calc R U . . .
C81 C 0.3718(5) 0.3231(3) 0.3181(4) 0.068(2) Uani 1 1 d . U . . .
H81A H 0.3527 0.3611 0.3456 0.102 Uiso 1 1 calc R U . . .
H81B H 0.3441 0.3250 0.2717 0.102 Uiso 1 1 calc R U . . .
H81C H 0.4406 0.3290 0.3243 0.102 Uiso 1 1 calc R U . . .
C82 C 0.3666(4) 0.1915(3) 0.2940(4) 0.061(2) Uani 1 1 d . U . . .
H82A H 0.4354 0.1944 0.3030 0.092 Uiso 1 1 calc R U . . .
H82B H 0.3436 0.1965 0.2476 0.092 Uiso 1 1 calc R U . . .
H82C H 0.3394 0.1456 0.3035 0.092 Uiso 1 1 calc R U . . .
C83A C 0.6107(7) 0.2984(6) 0.5239(8) 0.090(4) Uiso 0.613(8) 1 d D U P A 1
H83A H 0.6461 0.2812 0.4902 0.108 Uiso 0.613(8) 1 calc R U P A 1
C84A C 0.6119(10) 0.3823(6) 0.5299(8) 0.087(4) Uiso 0.613(8) 1 d D U P A 1
H84A H 0.5666 0.3962 0.5564 0.131 Uiso 0.613(8) 1 calc R U P A 1
H84B H 0.5945 0.3966 0.4859 0.131 Uiso 0.613(8) 1 calc R U P A 1
H84C H 0.6751 0.4055 0.5512 0.131 Uiso 0.613(8) 1 calc R U P A 1
C85A C 0.6508(10) 0.2766(8) 0.5934(8) 0.113(5) Uiso 0.613(8) 1 d D U P A 1
H85A H 0.6502 0.2251 0.5898 0.170 Uiso 0.613(8) 1 calc R U P A 1
H85B H 0.7156 0.2999 0.6094 0.170 Uiso 0.613(8) 1 calc R U P A 1
H85C H 0.6117 0.2912 0.6244 0.170 Uiso 0.613(8) 1 calc R U P A 1
C83B C 0.5959(9) 0.3057(9) 0.5508(10) 0.092(4) Uiso 0.387(8) 1 d D U P A 2
H83B H 0.5984 0.3233 0.5980 0.111 Uiso 0.387(8) 1 calc R U P A 2
C84B C 0.6536(16) 0.3477(13) 0.5072(12) 0.099(5) Uiso 0.387(8) 1 d D U P A 2
H84D H 0.6138 0.3784 0.4830 0.149 Uiso 0.387(8) 1 calc R U P A 2
H84E H 0.6740 0.3141 0.4758 0.149 Uiso 0.387(8) 1 calc R U P A 2
H84F H 0.7089 0.3766 0.5355 0.149 Uiso 0.387(8) 1 calc R U P A 2
C85B C 0.6570(15) 0.2467(11) 0.5304(15) 0.112(5) Uiso 0.387(8) 1 d D U P A 2
H85D H 0.6413 0.2039 0.5501 0.168 Uiso 0.387(8) 1 calc R U P A 2
H85E H 0.6435 0.2356 0.4823 0.168 Uiso 0.387(8) 1 calc R U P A 2
H85F H 0.7241 0.2643 0.5461 0.168 Uiso 0.387(8) 1 calc R U P A 2
C86 C 0.2858(5) 0.1911(4) 0.5641(4) 0.061(2) Uani 1 1 d . U . . .
H86 H 0.2191 0.1794 0.5393 0.073 Uiso 1 1 calc R U . . .
C87 C 0.3170(5) 0.1234(4) 0.5885(4) 0.069(2) Uani 1 1 d . U . . .
H87A H 0.3794 0.1343 0.6175 0.103 Uiso 1 1 calc R U . . .
H87B H 0.3198 0.0893 0.5508 0.103 Uiso 1 1 calc R U . . .
H87C H 0.2718 0.1031 0.6129 0.103 Uiso 1 1 calc R U . . .
C88 C 0.2874(5) 0.2468(4) 0.6211(4) 0.082(3) Uani 1 1 d . U . . .
H88A H 0.2457 0.2287 0.6489 0.122 Uiso 1 1 calc R U . . .
H88B H 0.2658 0.2894 0.6043 0.122 Uiso 1 1 calc R U . . .
H88C H 0.3518 0.2585 0.6471 0.122 Uiso 1 1 calc R U . . .
C89 C 0.0869(4) 0.2990(3) 0.5130(3) 0.0354(15) Uani 1 1 d . U . . .
C90 C 0.1410(4) 0.3669(3) 0.5211(3) 0.0377(15) Uani 1 1 d . U . . .
C91 C 0.1494(4) 0.4127(3) 0.5791(3) 0.0367(16) Uani 1 1 d . U . . .
H91 H 0.1849 0.4582 0.5834 0.044 Uiso 1 1 calc R U . . .
C92 C 0.1080(4) 0.3947(3) 0.6307(3) 0.0345(15) Uani 1 1 d . U . . .
C93 C 0.0567(4) 0.3276(3) 0.6223(3) 0.0365(16) Uani 1 1 d . U . . .
H93 H 0.0273 0.3139 0.6567 0.044 Uiso 1 1 calc R U . . .
C94 C 0.0465(4) 0.2797(3) 0.5658(3) 0.0358(15) Uani 1 1 d . U . . .
C95 C 0.1900(5) 0.3933(3) 0.4685(4) 0.0515(18) Uani 1 1 d . U . . .
H95 H 0.1762 0.3553 0.4300 0.062 Uiso 1 1 calc R U . . .
C96 C 0.1548(5) 0.4603(3) 0.4442(4) 0.058(2) Uani 1 1 d . U . . .
H96A H 0.1724 0.4995 0.4801 0.087 Uiso 1 1 calc R U . . .
H96B H 0.0861 0.4520 0.4298 0.087 Uiso 1 1 calc R U . . .
H96C H 0.1833 0.4721 0.4072 0.087 Uiso 1 1 calc R U . . .
C97 C 0.2962(4) 0.4072(3) 0.4927(4) 0.061(2) Uani 1 1 d . U . . .
H97A H 0.3259 0.4216 0.4569 0.092 Uiso 1 1 calc R U . . .
H97B H 0.3194 0.3640 0.5069 0.092 Uiso 1 1 calc R U . . .
H97C H 0.3118 0.4451 0.5298 0.092 Uiso 1 1 calc R U . . .
C98 C 0.1166(4) 0.4457(3) 0.6916(3) 0.0394(16) Uani 1 1 d . U . . .
H98 H 0.1499 0.4920 0.6850 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0192(4) 0.4577(3) 0.7049(3) 0.0424(17) Uani 1 1 d . U . . .
H99A H -0.0170 0.4760 0.6671 0.064 Uiso 1 1 calc R U . . .
H99B H 0.0268 0.4920 0.7443 0.064 Uiso 1 1 calc R U . . .
H99C H -0.0143 0.4127 0.7117 0.064 Uiso 1 1 calc R U . . .
C100 C 0.1745(5) 0.4190(3) 0.7515(3) 0.0546(19) Uani 1 1 d . U . . .
H10A H 0.1430 0.3734 0.7586 0.082 Uiso 1 1 calc R U . . .
H10B H 0.1801 0.4535 0.7906 0.082 Uiso 1 1 calc R U . . .
H10C H 0.2374 0.4132 0.7437 0.082 Uiso 1 1 calc R U . . .
C101 C -0.0136(5) 0.2083(3) 0.5617(3) 0.0426(17) Uani 1 1 d . U . . .
H101 H -0.0063 0.1783 0.5213 0.051 Uiso 1 1 calc R U . . .
C102 C -0.1178(4) 0.2171(3) 0.5540(4) 0.055(2) Uani 1 1 d . U . . .
H10D H -0.1278 0.2443 0.5939 0.083 Uiso 1 1 calc R U . . .
H10E H -0.1554 0.1703 0.5472 0.083 Uiso 1 1 calc R U . . .
H10F H -0.1370 0.2422 0.5160 0.083 Uiso 1 1 calc R U . . .
C103 C 0.0198(5) 0.1692(3) 0.6215(3) 0.0543(19) Uani 1 1 d . U . . .
H10G H 0.0122 0.1969 0.6618 0.081 Uiso 1 1 calc R U . . .
H10H H 0.0862 0.1632 0.6246 0.081 Uiso 1 1 calc R U . . .
H10I H -0.0180 0.1226 0.6159 0.081 Uiso 1 1 calc R U . . .
C104 C -0.0609(4) 0.2039(3) 0.3948(3) 0.0288(15) Uani 1 1 d . U . . .
C105 C -0.1072(4) 0.1340(3) 0.3865(3) 0.0321(15) Uani 1 1 d . U . . .
C106 C -0.2044(4) 0.1202(3) 0.3605(3) 0.0372(17) Uani 1 1 d . U . . .
H106 H -0.2346 0.0730 0.3559 0.045 Uiso 1 1 calc R U . . .
C107 C -0.2577(4) 0.1721(3) 0.3415(3) 0.0433(18) Uani 1 1 d . U . . .
C108 C -0.2114(4) 0.2404(3) 0.3488(3) 0.0392(17) Uani 1 1 d . U . . .
H108 H -0.2466 0.2773 0.3356 0.047 Uiso 1 1 calc R U . . .
C109 C -0.1157(4) 0.2573(3) 0.3744(3) 0.0339(16) Uani 1 1 d . U . . .
C110 C -0.0574(4) 0.0701(3) 0.4030(3) 0.0386(16) Uani 1 1 d . U . . .
H110 H 0.0096 0.0879 0.4244 0.046 Uiso 1 1 calc R U . . .
C111 C -0.1012(5) 0.0281(3) 0.4508(3) 0.0527(19) Uani 1 1 d . U . . .
H11A H -0.0931 0.0578 0.4932 0.079 Uiso 1 1 calc R U . . .
H11B H -0.0699 -0.0141 0.4573 0.079 Uiso 1 1 calc R U . . .
H11C H -0.1684 0.0138 0.4326 0.079 Uiso 1 1 calc R U . . .
C112 C -0.0576(4) 0.0225(3) 0.3401(3) 0.0441(17) Uani 1 1 d . U . . .
H11D H -0.1220 0.0002 0.3207 0.066 Uiso 1 1 calc R U . . .
H11E H -0.0172 -0.0143 0.3502 0.066 Uiso 1 1 calc R U . . .
H11F H -0.0336 0.0507 0.3088 0.066 Uiso 1 1 calc R U . . .
C113 C -0.3621(4) 0.1567(4) 0.3120(4) 0.067(3) Uani 1 1 d D U . . .
H1A3 H -0.3995 0.1773 0.3429 0.081 Uiso 0.501(9) 1 calc R U P B 1
H1B3 H -0.3896 0.2023 0.3122 0.081 Uiso 0.499(9) 1 calc R U P B 2
C1A7 C -0.3856(10) 0.1849(8) 0.2443(7) 0.074(5) Uiso 0.501(9) 1 d D U P B 1
H11G H -0.3397 0.1721 0.2180 0.112 Uiso 0.501(9) 1 calc R U P B 1
H11H H -0.3829 0.2365 0.2512 0.112 Uiso 0.501(9) 1 calc R U P B 1
H11I H -0.4490 0.1637 0.2211 0.112 Uiso 0.501(9) 1 calc R U P B 1
C1A8 C -0.3961(12) 0.0763(6) 0.2912(12) 0.111(5) Uiso 0.501(9) 1 d D U P B 1
H11J H -0.3730 0.0603 0.2518 0.166 Uiso 0.501(9) 1 calc R U P B 1
H11K H -0.4650 0.0681 0.2815 0.166 Uiso 0.501(9) 1 calc R U P B 1
H11L H -0.3715 0.0498 0.3270 0.166 Uiso 0.501(9) 1 calc R U P B 1
C1B7 C -0.3804(12) 0.1200(10) 0.2407(6) 0.097(5) Uiso 0.499(9) 1 d D U P B 2
H11M H -0.3474 0.0781 0.2393 0.146 Uiso 0.499(9) 1 calc R U P B 2
H11N H -0.3574 0.1529 0.2126 0.146 Uiso 0.499(9) 1 calc R U P B 2
H11O H -0.4482 0.1055 0.2247 0.146 Uiso 0.499(9) 1 calc R U P B 2
C1B8 C -0.4120(11) 0.1074(9) 0.3544(9) 0.094(6) Uiso 0.499(9) 1 d D U P B 2
H11P H -0.3981 0.0589 0.3452 0.141 Uiso 0.499(9) 1 calc R U P B 2
H11Q H -0.4802 0.1081 0.3430 0.141 Uiso 0.499(9) 1 calc R U P B 2
H11R H -0.3887 0.1244 0.4012 0.141 Uiso 0.499(9) 1 calc R U P B 2
C116 C -0.0706(4) 0.3335(3) 0.3776(3) 0.0399(16) Uiso 1 1 d . . . . .
H116 H -0.0024 0.3358 0.3982 0.048 Uiso 1 1 calc R U . . .
C117 C -0.0765(4) 0.3547(3) 0.3082(3) 0.050(2) Uani 1 1 d . . . . .
H1A7 H -0.0496 0.3203 0.2817 0.075 Uiso 1 1 calc R U . . .
H1B7 H -0.0412 0.4018 0.3110 0.075 Uiso 1 1 calc R U . . .
H1C7 H -0.1426 0.3556 0.2876 0.075 Uiso 1 1 calc R U . . .
C118 C -0.1128(5) 0.3850(3) 0.4209(4) 0.061(2) Uani 1 1 d . . . . .
H1A8 H -0.1808 0.3812 0.4042 0.092 Uiso 1 1 calc R U . . .
H1B8 H -0.0838 0.4335 0.4202 0.092 Uiso 1 1 calc R U . . .
H1C8 H -0.1007 0.3734 0.4662 0.092 Uiso 1 1 calc R U . . .
C119 C 0.4858(14) 0.0705(13) 0.4653(16) 0.323(9) Uiso 1 1 d . . . . .
H119 H 0.4810 0.1138 0.4472 0.388 Uiso 1 1 calc R U . . .
C120 C 0.4668(11) 0.0047(15) 0.4399(10) 0.248(8) Uiso 1 1 d . . . . .
H120 H 0.4373 -0.0037 0.3945 0.297 Uiso 1 1 calc R U . . .
C121 C 0.5167(14) 0.0537(14) 0.5309(15) 0.290(10) Uiso 1 1 d . . . . .
H121 H 0.5288 0.0950 0.5622 0.348 Uiso 1 1 calc R U . . .
C1A2 C 0.5676(13) 0.5983(8) 0.2915(10) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A1 H 0.5757 0.6199 0.3373 0.203 Uiso 0.5 1 calc R U P C 1
H1A2 H 0.6140 0.6229 0.2706 0.203 Uiso 0.5 1 calc R U P C 1
H1A3 H 0.5040 0.6021 0.2676 0.203 Uiso 0.5 1 calc R U P C 1
C1A3 C 0.5809(14) 0.5241(9) 0.2903(9) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A4 H 0.5348 0.5000 0.3127 0.163 Uiso 0.5 1 calc R U P C 1
H1A5 H 0.6447 0.5209 0.3156 0.163 Uiso 0.5 1 calc R U P C 1
C1A4 C 0.5698(14) 0.4854(8) 0.2216(8) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A6 H 0.6030 0.5151 0.1949 0.164 Uiso 0.5 1 calc R U P C 1
H1A7 H 0.5023 0.4761 0.2001 0.164 Uiso 0.5 1 calc R U P C 1
C1A5 C 0.611(3) 0.4152(12) 0.2255(11) 0.227(17) Uiso 0.5 1 d D . P C 1
H1A8 H 0.5649 0.3758 0.1994 0.273 Uiso 0.5 1 calc R U P C 1
H1A9 H 0.6691 0.4173 0.2079 0.273 Uiso 0.5 1 calc R U P C 1
C1A6 C 0.6317(16) 0.4040(11) 0.2971(12) 0.154(10) Uiso 0.5 1 d D . P C 1
H1AX H 0.6581 0.3594 0.3014 0.231 Uiso 0.5 1 calc R U P C 1
H1AY H 0.6772 0.4433 0.3223 0.231 Uiso 0.5 1 calc R U P C 1
H1AZ H 0.5734 0.4019 0.3139 0.231 Uiso 0.5 1 calc R U P C 1
C1B2 C 0.6614(10) 0.3748(8) 0.1673(8) 0.081(5) Uiso 0.5 1 d D . P D 2
H1B1 H 0.6585 0.3745 0.1200 0.121 Uiso 0.5 1 calc R U P D 2
H1B2 H 0.7121 0.4110 0.1918 0.121 Uiso 0.5 1 calc R U P D 2
H1B3 H 0.6736 0.3283 0.1800 0.121 Uiso 0.5 1 calc R U P D 2
C1B3 C 0.5722(14) 0.3906(14) 0.1825(11) 0.200(14) Uiso 0.5 1 d D . P D 2
H1B4 H 0.5211 0.3544 0.1569 0.240 Uiso 0.5 1 calc R U P D 2
H1B5 H 0.5596 0.4372 0.1687 0.240 Uiso 0.5 1 calc R U P D 2
C1B4 C 0.571(3) 0.3921(11) 0.2548(13) 0.42(4) Uiso 0.5 1 d D . P D 2
H1B6 H 0.5086 0.3702 0.2600 0.509 Uiso 0.5 1 calc R U P D 2
H1B7 H 0.6191 0.3640 0.2754 0.509 Uiso 0.5 1 calc R U P D 2
C1B5 C 0.5907(18) 0.4663(11) 0.2890(11) 0.160(10) Uiso 0.5 1 d D . P D 2
H1B8 H 0.5416 0.4937 0.2686 0.192 Uiso 0.5 1 calc R U P D 2
H1B9 H 0.6520 0.4884 0.2820 0.192 Uiso 0.5 1 calc R U P D 2
C1B6 C 0.594(3) 0.4716(18) 0.3613(12) 0.37(3) Uiso 0.5 1 d D . P D 2
H1BX H 0.6067 0.5215 0.3803 0.560 Uiso 0.5 1 calc R U P D 2
H1BY H 0.5326 0.4511 0.3688 0.560 Uiso 0.5 1 calc R U P D 2
H1BZ H 0.6431 0.4458 0.3821 0.560 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C15 Si1 C1 118.3(2) .
C15 Si1 Si2 121.91(18) .
C1 Si1 Si2 119.09(17) .
C45 Si2 C30 112.6(2) .
C45 Si2 Si1 123.44(17) .
C30 Si2 Si1 123.34(17) .
C2 C1 C14 119.7(5) .
C2 C1 Si1 123.7(4) .
C14 C1 Si1 116.6(5) .
C1 C2 C3 123.8(5) .
C1 C2 C7 120.0(5) .
C3 C2 C7 116.2(6) .
C4 C3 C2 121.8(6) .
C4 C3 H3 119.1 .
C2 C3 H3 119.1 .
C3 C4 C5 121.3(6) .
C3 C4 H4 119.4 .
C5 C4 H4 119.3 .
C6 C5 C4 120.2(6) .
C6 C5 H5 119.9 .
C4 C5 H5 119.9 .
C5 C6 C7 120.8(6) .
C5 C6 H6 119.6 .
C7 C6 H6 119.7 .
C8 C7 C6 122.0(5) .
C8 C7 C2 118.3(6) .
C6 C7 C2 119.7(5) .
C9 C8 C7 123.1(6) .
C9 C8 H8 118.4 .
C7 C8 H8 118.5 .
C8 C9 C14 119.5(5) .
C8 C9 C10 122.5(5) .
C14 C9 C10 117.9(6) .
C11 C10 C9 122.1(6) .
C11 C10 H10 119.0 .
C9 C10 H10 119.0 .
C10 C11 C12 120.3(6) .
C10 C11 H11 119.9 .
C12 C11 H11 119.9 .
C13 C12 C11 120.3(6) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C12 C13 C14 121.9(6) .
C12 C13 H13 119.0 .
C14 C13 H13 119.0 .
C13 C14 C1 123.1(5) .
C13 C14 C9 117.5(5) .
C1 C14 C9 119.4(6) .
C20 C15 C16 117.8(5) .
C20 C15 Si1 124.6(4) .
C16 C15 Si1 117.6(5) .
C17 C16 C15 119.5(6) .
C17 C16 C21 118.6(5) .
C15 C16 C21 121.9(5) .
C18 C17 C16 121.9(5) .
C18 C17 H17 119.1 .
C16 C17 H17 119.1 .
C17 C18 C19 119.4(5) .
C17 C18 C24 120.9(5) .
C19 C18 C24 119.7(6) .
C18 C19 C20 120.4(6) .
C18 C19 H19 119.8 .
C20 C19 H19 119.8 .
C15 C20 C19 121.0(5) .
C15 C20 C27 123.0(5) .
C19 C20 C27 116.0(6) .
C16 C21 C23 113.0(5) .
C16 C21 C22 111.2(5) .
C23 C21 C22 111.1(5) .
C16 C21 H21 107.0 .
C23 C21 H21 107.1 .
C22 C21 H21 107.0 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.4 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.4 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C25 C24 C18 113.7(5) .
C25 C24 C26 111.3(5) .
C18 C24 C26 110.9(4) .
C25 C24 H24 106.9 .
C18 C24 H24 106.9 .
C26 C24 H24 106.9 .
C24 C25 H25A 109.4 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.4 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C29 110.8(6) .
C28 C27 C20 111.8(5) .
C29 C27 C20 112.1(5) .
C28 C27 H27 107.3 .
C29 C27 H27 107.3 .
C20 C27 H27 107.3 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.4 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C35 C30 C31 117.9(5) .
C35 C30 Si2 118.3(4) .
C31 C30 Si2 123.5(5) .
C32 C31 C30 119.1(6) .
C32 C31 C36 117.6(5) .
C30 C31 C36 123.3(5) .
C33 C32 C31 122.6(6) .
C33 C32 H32 118.7 .
C31 C32 H32 118.7 .
C32 C33 C34 117.5(6) .
C32 C33 C39 123.0(5) .
C34 C33 C39 119.3(6) .
C35 C34 C33 121.2(6) .
C35 C34 H34 119.4 .
C33 C34 H34 119.4 .
C34 C35 C30 121.7(5) .
C34 C35 C42 115.7(6) .
C30 C35 C42 122.5(5) .
C31 C36 C37 112.2(6) .
C31 C36 C38 112.5(5) .
C37 C36 C38 108.9(5) .
C31 C36 H36 107.6 .
C37 C36 H36 107.7 .
C38 C36 H36 107.7 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.4 .
H37A C37 H37B 109.5 .
C36 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C36 C38 H38A 109.5 .
C36 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C36 C38 H38C 109.4 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C33 C39 C41 113.4(5) .
C33 C39 C40 110.2(5) .
C41 C39 C40 110.2(6) .
C33 C39 H39 107.6 .
C41 C39 H39 107.5 .
C40 C39 H39 107.6 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.4 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C44 C42 C43 112.9(5) .
C44 C42 C35 111.6(5) .
C43 C42 C35 110.6(4) .
C44 C42 H42 107.1 .
C43 C42 H42 107.1 .
C35 C42 H42 107.1 .
C42 C43 H43A 109.4 .
C42 C43 H43B 109.6 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.4 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.4 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C50 C45 C46 118.6(4) .
C50 C45 Si2 116.0(4) .
C46 C45 Si2 124.3(4) .
C47 C46 C45 118.8(4) .
C47 C46 C51 117.6(5) .
C45 C46 C51 123.6(4) .
C48 C47 C46 122.7(5) .
C48 C47 H47 118.6 .
C46 C47 H47 118.6 .
C49 C48 C47 117.3(5) .
C49 C48 C54 120.9(5) .
C47 C48 C54 121.7(5) .
C48 C49 C50 122.3(5) .
C48 C49 H49 118.8 .
C50 C49 H49 118.8 .
C49 C50 C45 120.0(5) .
C49 C50 C57 117.6(4) .
C45 C50 C57 122.3(4) .
C52 C51 C46 113.1(4) .
C52 C51 C53 109.9(4) .
C46 C51 C53 110.7(5) .
C52 C51 H51 107.6 .
C46 C51 H51 107.6 .
C53 C51 H51 107.7 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C51 C53 H53A 109.4 .
C51 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C51 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C48 C54 C56 111.2(4) .
C48 C54 C55 111.7(5) .
C56 C54 C55 111.7(5) .
C48 C54 H54 107.3 .
C56 C54 H54 107.3 .
C55 C54 H54 107.3 .
C54 C55 H55A 109.4 .
C54 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C54 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C54 C56 H56A 109.5 .
C54 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C54 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C58 C57 C50 111.1(5) .
C58 C57 C59 111.1(5) .
C50 C57 C59 112.8(5) .
C58 C57 H57 107.2 .
C50 C57 H57 107.2 .
C59 C57 H57 107.1 .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.4 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.6 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C57 C59 H59A 109.4 .
C57 C59 H59B 109.6 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.4 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C60 Si3 C74 117.9(3) .
C60 Si3 Si4 117.30(19) .
C74 Si3 Si4 124.1(2) .
C89 Si4 C104 116.6(3) .
C89 Si4 Si3 119.4(2) .
C104 Si4 Si3 123.7(2) .
C73 C60 C61 119.0(5) .
C73 C60 Si3 123.0(4) .
C61 C60 Si3 118.0(4) .
C62 C61 C60 122.1(5) .
C62 C61 C66 118.4(5) .
C60 C61 C66 119.5(6) .
C63 C62 C61 121.1(6) .
C63 C62 H62 119.5 .
C61 C62 H62 119.5 .
C62 C63 C64 120.8(6) .
C62 C63 H63 119.6 .
C64 C63 H63 119.6 .
C65 C64 C63 121.1(6) .
C65 C64 H64 119.5 .
C63 C64 H64 119.5 .
C64 C65 C66 120.4(6) .
C64 C65 H65 119.8 .
C66 C65 H65 119.8 .
C67 C66 C61 120.6(5) .
C67 C66 C65 121.2(5) .
C61 C66 C65 118.2(6) .
C66 C67 C68 121.3(5) .
C66 C67 H67 119.4 .
C68 C67 H67 119.4 .
C67 C68 C69 120.8(5) .
C67 C68 C73 119.0(5) .
C69 C68 C73 120.2(5) .
C70 C69 C68 121.4(5) .
C70 C69 H69 119.3 .
C68 C69 H69 119.3 .
C69 C70 C71 119.2(6) .
C69 C70 H70 120.4 .
C71 C70 H70 120.4 .
C72 C71 C70 121.4(6) .
C72 C71 H71 119.3 .
C70 C71 H71 119.3 .
C71 C72 C73 121.3(5) .
C71 C72 H72 119.3 .
C73 C72 H72 119.3 .
C60 C73 C68 120.6(5) .
C60 C73 C72 123.0(5) .
C68 C73 C72 116.4(5) .
C75 C74 C79 117.9(6) .
C75 C74 Si3 118.8(5) .
C79 C74 Si3 123.2(5) .
C76 C75 C74 119.9(7) .
C76 C75 C80 118.6(6) .
C74 C75 C80 121.5(5) .
C77 C76 C75 123.3(7) .
C77 C76 H76 118.3 .
C75 C76 H76 118.3 .
C76 C77 C78 117.1(6) .
C76 C77 C83B 133.3(10) .
C78 C77 C83B 108.4(10) .
C76 C77 C83A 113.3(8) .
C78 C77 C83A 129.6(9) .
C77 C78 C79 122.5(7) .
C77 C78 H78 118.8 .
C79 C78 H78 118.8 .
C78 C79 C74 119.3(7) .
C78 C79 C86 117.0(7) .
C74 C79 C86 123.7(6) .
C75 C80 C81 112.3(5) .
C75 C80 C82 112.5(5) .
C81 C80 C82 109.5(6) .
C75 C80 H80 107.4 .
C81 C80 H80 107.4 .
C82 C80 H80 107.4 .
C80 C81 H81A 109.4 .
C80 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C80 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
C80 C82 H82A 109.5 .
C80 C82 H82B 109.5 .
H82A C82 H82B 109.5 .
C80 C82 H82C 109.4 .
H82A C82 H82C 109.5 .
H82B C82 H82C 109.5 .
C85A C83A C84A 109.4(11) .
C85A C83A C77 108.5(10) .
C84A C83A C77 103.5(9) .
C85A C83A H83A 111.5 .
C84A C83A H83A 111.9 .
C77 C83A H83A 111.7 .
C83A C84A H84A 109.3 .
C83A C84A H84B 109.6 .
H84A C84A H84B 109.5 .
C83A C84A H84C 109.5 .
H84A C84A H84C 109.5 .
H84B C84A H84C 109.5 .
C83A C85A H85A 110.3 .
C83A C85A H85B 109.2 .
H85A C85A H85B 109.5 .
C83A C85A H85C 108.9 .
H85A C85A H85C 109.5 .
H85B C85A H85C 109.5 .
C84B C83B C85B 80.5(16) .
C84B C83B C77 106.6(15) .
C85B C83B C77 94.6(13) .
C84B C83B H83B 120.9 .
C85B C83B H83B 123.3 .
C77 C83B H83B 121.7 .
C83B C84B H84D 109.2 .
C83B C84B H84E 109.4 .
H84D C84B H84E 109.5 .
C83B C84B H84F 109.7 .
H84D C84B H84F 109.5 .
H84E C84B H84F 109.5 .
C83B C85B H85D 107.0 .
C83B C85B H85E 111.6 .
H85D C85B H85E 109.5 .
C83B C85B H85F 109.8 .
H85D C85B H85F 109.5 .
H85E C85B H85F 109.5 .
C88 C86 C87 110.9(7) .
C88 C86 C79 111.6(6) .
C87 C86 C79 111.7(6) .
C88 C86 H86 107.5 .
C87 C86 H86 107.5 .
C79 C86 H86 107.5 .
C86 C87 H87A 109.4 .
C86 C87 H87B 109.5 .
H87A C87 H87B 109.5 .
C86 C87 H87C 109.5 .
H87A C87 H87C 109.5 .
H87B C87 H87C 109.5 .
C86 C88 H88A 109.5 .
C86 C88 H88B 109.5 .
H88A C88 H88B 109.5 .
C86 C88 H88C 109.4 .
H88A C88 H88C 109.5 .
H88B C88 H88C 109.5 .
C94 C89 C90 117.8(5) .
C94 C89 Si4 118.0(4) .
C90 C89 Si4 124.3(5) .
C91 C90 C89 119.7(6) .
C91 C90 C95 117.4(5) .
C89 C90 C95 122.9(6) .
C92 C91 C90 122.8(5) .
C92 C91 H91 118.6 .
C90 C91 H91 118.6 .
C91 C92 C93 116.7(6) .
C91 C92 C98 121.4(5) .
C93 C92 C98 121.9(6) .
C94 C93 C92 123.0(6) .
C94 C93 H93 118.5 .
C92 C93 H93 118.5 .
C93 C94 C89 120.0(5) .
C93 C94 C101 118.2(6) .
C89 C94 C101 121.7(5) .
C97 C95 C96 109.1(5) .
C97 C95 C90 111.5(6) .
C96 C95 C90 112.6(5) .
C97 C95 H95 107.8 .
C96 C95 H95 107.8 .
C90 C95 H95 107.8 .
C95 C96 H96A 109.5 .
C95 C96 H96B 109.4 .
H96A C96 H96B 109.5 .
C95 C96 H96C 109.5 .
H96A C96 H96C 109.5 .
H96B C96 H96C 109.5 .
C95 C97 H97A 109.5 .
C95 C97 H97B 109.4 .
H97A C97 H97B 109.5 .
C95 C97 H97C 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
C92 C98 C99 111.1(5) .
C92 C98 C100 110.9(5) .
C99 C98 C100 109.5(6) .
C92 C98 H98 108.4 .
C99 C98 H98 108.5 .
C100 C98 H98 108.4 .
C98 C99 H99A 109.5 .
C98 C99 H99B 109.4 .
H99A C99 H99B 109.5 .
C98 C99 H99C 109.5 .
H99A C99 H99C 109.5 .
H99B C99 H99C 109.5 .
C98 C100 H10A 109.5 .
C98 C100 H10B 109.5 .
H10A C100 H10B 109.5 .
C98 C100 H10C 109.5 .
H10A C100 H10C 109.5 .
H10B C100 H10C 109.5 .
C94 C101 C102 111.0(5) .
C94 C101 C103 111.8(5) .
C102 C101 C103 111.1(6) .
C94 C101 H101 107.6 .
C102 C101 H101 107.6 .
C103 C101 H101 107.6 .
C101 C102 H10D 109.5 .
C101 C102 H10E 109.5 .
H10D C102 H10E 109.5 .
C101 C102 H10F 109.4 .
H10D C102 H10F 109.5 .
H10E C102 H10F 109.5 .
C101 C103 H10G 109.5 .
C101 C103 H10H 109.5 .
H10G C103 H10H 109.5 .
C101 C103 H10I 109.4 .
H10G C103 H10I 109.5 .
H10H C103 H10I 109.5 .
C105 C104 C109 117.4(5) .
C105 C104 Si4 125.6(4) .
C109 C104 Si4 116.9(4) .
C106 C105 C104 119.7(5) .
C106 C105 C110 116.5(5) .
C104 C105 C110 123.8(5) .
C107 C106 C105 122.9(5) .
C107 C106 H106 118.6 .
C105 C106 H106 118.6 .
C106 C107 C108 117.0(5) .
C106 C107 C113 122.6(5) .
C108 C107 C113 120.4(6) .
C109 C108 C107 122.8(6) .
C109 C108 H108 118.6 .
C107 C108 H108 118.6 .
C108 C109 C104 120.2(5) .
C108 C109 C116 118.7(5) .
C104 C109 C116 121.0(5) .
C105 C110 C112 109.9(5) .
C105 C110 C111 112.6(5) .
C112 C110 C111 110.5(5) .
C105 C110 H110 107.9 .
C112 C110 H110 107.9 .
C111 C110 H110 107.9 .
C110 C111 H11A 109.5 .
C110 C111 H11B 109.5 .
H11A C111 H11B 109.5 .
C110 C111 H11C 109.5 .
H11A C111 H11C 109.5 .
H11B C111 H11C 109.5 .
C110 C112 H11D 109.5 .
C110 C112 H11E 109.5 .
H11D C112 H11E 109.5 .
C110 C112 H11F 109.4 .
H11D C112 H11F 109.5 .
H11E C112 H11F 109.5 .
C107 C113 C1B7 111.3(8) .
C107 C113 C1A7 111.1(7) .
C107 C113 C1A8 112.7(8) .
C1A7 C113 C1A8 100.4(11) .
C107 C113 C1B8 109.8(8) .
C1B7 C113 C1B8 108.9(10) .
C107 C113 H1A3 110.6 .
C1A7 C113 H1A3 110.4 .
C1A8 C113 H1A3 111.2 .
C107 C113 H1B3 109.0 .
C1B7 C113 H1B3 108.6 .
C1B8 C113 H1B3 109.2 .
C113 C1A7 H11G 109.3 .
C113 C1A7 H11H 109.6 .
H11G C1A7 H11H 109.5 .
C113 C1A7 H11I 109.4 .
H11G C1A7 H11I 109.5 .
H11H C1A7 H11I 109.5 .
C113 C1A8 H11J 110.2 .
C113 C1A8 H11K 109.2 .
H11J C1A8 H11K 109.5 .
C113 C1A8 H11L 109.0 .
H11J C1A8 H11L 109.5 .
H11K C1A8 H11L 109.5 .
C113 C1B7 H11M 109.1 .
C113 C1B7 H11N 109.8 .
H11M C1B7 H11N 109.5 .
C113 C1B7 H11O 109.5 .
H11M C1B7 H11O 109.5 .
H11N C1B7 H11O 109.5 .
C113 C1B8 H11P 109.7 .
C113 C1B8 H11Q 109.5 .
H11P C1B8 H11Q 109.5 .
C113 C1B8 H11R 109.3 .
H11P C1B8 H11R 109.5 .
H11Q C1B8 H11R 109.5 .
C109 C116 C118 112.1(5) .
C109 C116 C117 110.6(5) .
C118 C116 C117 111.7(5) .
C109 C116 H116 107.4 .
C118 C116 H116 107.4 .
C117 C116 H116 107.5 .
C116 C117 H1A7 109.4 .
C116 C117 H1B7 109.5 .
H1A7 C117 H1B7 109.5 .
C116 C117 H1C7 109.5 .
H1A7 C117 H1C7 109.5 .
H1B7 C117 H1C7 109.5 .
C116 C118 H1A8 109.5 .
C116 C118 H1B8 109.5 .
H1A8 C118 H1B8 109.5 .
C116 C118 H1C8 109.5 .
H1A8 C118 H1C8 109.5 .
H1B8 C118 H1C8 109.5 .
C120 C119 C121 93.6(19) .
C120 C119 H119 134.5 .
C121 C119 H119 131.8 .
C121 C120 C119 129(2) 2_656
C121 C120 C121 82.9(19) 2_656
C119 C120 C121 46.0(13) .
C121 C120 H120 117.2 2_656
C119 C120 H120 114.0 .
C121 C120 H120 159.9 .
C120 C121 C119 137(2) 2_656
C120 C121 C120 97.1(19) 2_656
C119 C121 C120 40.5(11) .
C120 C121 H121 111.1 2_656
C119 C121 H121 111.4 .
C120 C121 H121 151.7 .
C1A3 C1A2 H1A1 110.3 .
C1A3 C1A2 H1A2 109.3 .
H1A1 C1A2 H1A2 109.5 .
C1A3 C1A2 H1A3 108.8 .
H1A1 C1A2 H1A3 109.5 .
H1A2 C1A2 H1A3 109.5 .
C1A2 C1A3 C1A4 113.8(10) .
C1A2 C1A3 H1A4 108.6 .
C1A4 C1A3 H1A4 109.6 .
C1A2 C1A3 H1A5 108.2 .
C1A4 C1A3 H1A5 108.7 .
H1A4 C1A3 H1A5 107.7 .
C1A3 C1A4 C1A5 109.7(8) .
C1A3 C1A4 H1A6 110.5 .
C1A5 C1A4 H1A6 109.2 .
C1A3 C1A4 H1A7 109.4 .
C1A5 C1A4 H1A7 109.7 .
H1A6 C1A4 H1A7 108.2 .
C1A6 C1A5 C1A4 107.2(8) .
C1A6 C1A5 H1A8 109.4 .
C1A4 C1A5 H1A8 110.4 .
C1A6 C1A5 H1A9 110.4 .
C1A4 C1A5 H1A9 110.8 .
H1A8 C1A5 H1A9 108.6 .
C1A5 C1A6 H1AX 110.3 .
C1A5 C1A6 H1AY 108.6 .
H1AX C1A6 H1AY 109.5 .
C1A5 C1A6 H1AZ 109.6 .
H1AX C1A6 H1AZ 109.5 .
H1AY C1A6 H1AZ 109.5 .
C1B3 C1B2 H1B1 107.3 .
C1B3 C1B2 H1B2 110.2 .
H1B1 C1B2 H1B2 109.5 .
C1B3 C1B2 H1B3 110.9 .
H1B1 C1B2 H1B3 109.5 .
H1B2 C1B2 H1B3 109.5 .
C1B2 C1B3 C1B4 112.7(10) .
C1B2 C1B3 H1B4 109.8 .
C1B4 C1B3 H1B4 106.4 .
C1B2 C1B3 H1B5 110.6 .
C1B4 C1B3 H1B5 109.3 .
H1B4 C1B3 H1B5 107.8 .
C1B5 C1B4 C1B3 111.0(10) .
C1B5 C1B4 H1B6 112.7 .
C1B3 C1B4 H1B6 112.2 .
C1B5 C1B4 H1B7 104.8 .
C1B3 C1B4 H1B7 107.6 .
H1B6 C1B4 H1B7 108.0 .
C1B4 C1B5 C1B6 113.9(11) .
C1B4 C1B5 H1B8 104.2 .
C1B6 C1B5 H1B8 108.3 .
C1B4 C1B5 H1B9 112.1 .
C1B6 C1B5 H1B9 110.2 .
H1B8 C1B5 H1B9 107.7 .
C1B5 C1B6 H1BX 108.6 .
C1B5 C1B6 H1BY 110.9 .
H1BX C1B6 H1BY 109.5 .
C1B5 C1B6 H1BZ 109.0 .
H1BX C1B6 H1BZ 109.5 .
H1BY C1B6 H1BZ 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C15 1.869(5) .
Si1 C1 1.885(6) .
Si1 Si2 2.140(2) .
Si2 C45 1.890(5) .
Si2 C30 1.888(6) .
C1 C2 1.406(8) .
C1 C14 1.430(7) .
C2 C3 1.433(7) .
C2 C7 1.453(7) .
C3 C4 1.352(8) .
C3 H3 0.9500 .
C4 C5 1.413(8) .
C4 H4 0.9500 .
C5 C6 1.348(8) .
C5 H5 0.9500 .
C6 C7 1.428(8) .
C6 H6 0.9500 .
C7 C8 1.389(7) .
C8 C9 1.372(8) .
C8 H8 0.9500 .
C9 C14 1.438(7) .
C9 C10 1.436(7) .
C10 C11 1.327(8) .
C10 H10 0.9500 .
C11 C12 1.409(8) .
C11 H11 0.9500 .
C12 C13 1.360(7) .
C12 H12 0.9500 .
C13 C14 1.414(8) .
C13 H13 0.9500 .
C15 C20 1.393(8) .
C15 C16 1.420(8) .
C16 C17 1.405(7) .
C16 C21 1.507(8) .
C17 C18 1.358(8) .
C17 H17 0.9500 .
C18 C19 1.385(8) .
C18 C24 1.532(7) .
C19 C20 1.405(7) .
C19 H19 0.9500 .
C20 C27 1.536(8) .
C21 C23 1.540(8) .
C21 C22 1.532(7) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.520(8) .
C24 C26 1.534(8) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.517(8) .
C27 C29 1.522(9) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C35 1.388(8) .
C30 C31 1.423(7) .
C31 C32 1.403(8) .
C31 C36 1.522(8) .
C32 C33 1.376(8) .
C32 H32 0.9500 .
C33 C34 1.404(7) .
C33 C39 1.514(8) .
C34 C35 1.381(7) .
C34 H34 0.9500 .
C35 C42 1.542(7) .
C36 C37 1.529(7) .
C36 C38 1.542(8) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.526(7) .
C39 C40 1.531(8) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C44 1.516(8) .
C42 C43 1.530(7) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.400(6) .
C45 C46 1.431(7) .
C46 C47 1.404(6) .
C46 C51 1.528(7) .
C47 C48 1.390(6) .
C47 H47 0.9500 .
C48 C49 1.389(7) .
C48 C54 1.516(6) .
C49 C50 1.403(6) .
C49 H49 0.9500 .
C50 C57 1.522(7) .
C51 C52 1.523(7) .
C51 C53 1.535(7) .
C51 H51 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C56 1.512(8) .
C54 C55 1.514(8) .
C54 H54 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.520(8) .
C57 C59 1.530(7) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
Si3 C60 1.886(6) .
Si3 C74 1.894(6) .
Si3 Si4 2.138(2) .
Si4 C89 1.877(6) .
Si4 C104 1.883(5) .
C60 C73 1.416(8) .
C60 C61 1.427(7) .
C61 C62 1.421(8) .
C61 C66 1.426(8) .
C62 C63 1.359(7) .
C62 H62 0.9500 .
C63 C64 1.393(8) .
C63 H63 0.9500 .
C64 C65 1.350(8) .
C64 H64 0.9500 .
C65 C66 1.445(7) .
C65 H65 0.9500 .
C66 C67 1.379(8) .
C67 C68 1.406(7) .
C67 H67 0.9500 .
C68 C69 1.411(8) .
C68 C73 1.428(7) .
C69 C70 1.352(7) .
C69 H69 0.9500 .
C70 C71 1.414(8) .
C70 H70 0.9500 .
C71 C72 1.349(8) .
C71 H71 0.9500 .
C72 C73 1.437(7) .
C72 H72 0.9500 .
C74 C75 1.395(8) .
C74 C79 1.406(9) .
C75 C76 1.389(7) .
C75 C80 1.509(9) .
C76 C77 1.351(9) .
C76 H76 0.9500 .
C77 C78 1.379(10) .
C77 C83B 1.585(10) .
C77 C83A 1.598(9) .
C78 C79 1.398(8) .
C78 H78 0.9500 .
C79 C86 1.558(10) .
C80 C81 1.538(8) .
C80 C82 1.534(8) .
C80 H80 1.0000 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83A C85A 1.572(10) .
C83A C84A 1.596(10) .
C83A H83A 1.0000 .
C84A H84A 0.9800 .
C84A H84B 0.9800 .
C84A H84C 0.9800 .
C85A H85A 0.9800 .
C85A H85B 0.9800 .
C85A H85C 0.9800 .
C83B C84B 1.577(11) .
C83B C85B 1.587(11) .
C83B H83B 1.0000 .
C84B H84D 0.9800 .
C84B H84E 0.9800 .
C84B H84F 0.9800 .
C85B H85D 0.9800 .
C85B H85E 0.9800 .
C85B H85F 0.9800 .
C86 C88 1.509(10) .
C86 C87 1.524(9) .
C86 H86 1.0000 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C94 1.408(8) .
C89 C90 1.423(7) .
C90 C91 1.398(8) .
C90 C95 1.519(9) .
C91 C92 1.387(8) .
C91 H91 0.9500 .
C92 C93 1.391(7) .
C92 C98 1.497(8) .
C93 C94 1.391(8) .
C93 H93 0.9500 .
C94 C101 1.528(7) .
C95 C97 1.521(8) .
C95 C96 1.531(8) .
C95 H95 1.0000 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C99 1.537(7) .
C98 C100 1.535(8) .
C98 H98 1.0000 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.528(8) .
C101 C103 1.547(9) .
C101 H101 1.0000 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C104 C105 1.412(7) .
C104 C109 1.414(7) .
C105 C106 1.403(7) .
C105 C110 1.525(7) .
C106 C107 1.371(7) .
C106 H106 0.9500 .
C107 C108 1.385(7) .
C107 C113 1.515(8) .
C108 C109 1.385(7) .
C108 H108 0.9500 .
C109 C116 1.524(7) .
C110 C112 1.518(8) .
C110 C111 1.534(8) .
C110 H110 1.0000 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 C1B7 1.540(10) .
C113 C1A7 1.553(10) .
C113 C1A8 1.555(10) .
C113 C1B8 1.572(10) .
C113 H1A3 1.0000 .
C113 H1B3 1.0000 .
C1A7 H11G 0.9800 .
C1A7 H11H 0.9800 .
C1A7 H11I 0.9800 .
C1A8 H11J 0.9800 .
C1A8 H11K 0.9800 .
C1A8 H11L 0.9800 .
C1B7 H11M 0.9800 .
C1B7 H11N 0.9800 .
C1B7 H11O 0.9800 .
C1B8 H11P 0.9800 .
C1B8 H11Q 0.9800 .
C1B8 H11R 0.9800 .
C116 C118 1.527(8) .
C116 C117 1.533(8) .
C116 H116 1.0000 .
C117 H1A7 0.9800 .
C117 H1B7 0.9800 .
C117 H1C7 0.9800 .
C118 H1A8 0.9800 .
C118 H1B8 0.9800 .
C118 H1C8 0.9800 .
C119 C120 1.30(2) .
C119 C121 1.44(3) .
C119 H119 0.9500 .
C120 C121 1.35(2) 2_656
C120 C121 1.99(2) .
C120 H120 0.9500 .
C121 C120 1.35(2) 2_656
C121 H121 0.9500 .
C1A2 C1A3 1.454(9) .
C1A2 H1A1 0.9800 .
C1A2 H1A2 0.9800 .
C1A2 H1A3 0.9800 .
C1A3 C1A4 1.516(9) .
C1A3 H1A4 0.9900 .
C1A3 H1A5 0.9900 .
C1A4 C1A5 1.532(9) .
C1A4 H1A6 0.9900 .
C1A4 H1A7 0.9900 .
C1A5 C1A6 1.507(10) .
C1A5 H1A8 0.9900 .
C1A5 H1A9 0.9900 .
C1A6 H1AX 0.9800 .
C1A6 H1AY 0.9800 .
C1A6 H1AZ 0.9800 .
C1B2 C1B3 1.453(10) .
C1B2 H1B1 0.9800 .
C1B2 H1B2 0.9800 .
C1B2 H1B3 0.9800 .
C1B3 C1B4 1.510(10) .
C1B3 H1B4 0.9900 .
C1B3 H1B5 0.9900 .
C1B4 C1B5 1.496(11) .
C1B4 H1B6 0.9900 .
C1B4 H1B7 0.9900 .
C1B5 C1B6 1.493(10) .
C1B5 H1B8 0.9900 .
C1B5 H1B9 0.9900 .
C1B6 H1BX 0.9800 .
C1B6 H1BY 0.9800 .
C1B6 H1BZ 0.9800 .
