#------------------------------------------------------------------------------
#$Date: 2017-07-25 07:38:36 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/37/7043761.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_7043761
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         'C100 H146 Si4, 3(C6 H6)'
_chemical_formula_sum            'C118 H162 Si4'
_chemical_formula_weight         1692.83
_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                114.7130(10)
_cell_angle_beta                 98.7550(10)
_cell_angle_gamma                93.023(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4614(5)
_cell_length_b                   16.0181(7)
_cell_length_c                   18.0405(9)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.40
_cell_volume                     2691.3(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_min         1.266
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             926
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.522
_exptl_crystal_size_min          0.306
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         15141
_refine_ls_number_restraints     638
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.9557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11369
_reflns_number_total             15141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00397h2.cif
_cod_data_source_block           sh3658
_cod_database_code               7043761
_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   0.938
_shelx_estimated_absorpt_t_max   0.970
_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 0.81325(4) 0.68529(3) 0.69586(3) 0.02702(11) Uani 1 1 d . . . . .
Si2 Si 0.71475(4) 0.78250(3) 0.66094(3) 0.02516(11) Uani 1 1 d . . . . .
C1A C 0.88748(19) 0.59427(15) 0.61802(12) 0.0202(4) Uani 0.818(3) 1 d D U P A 1
C2A C 0.88153(18) 0.50259(13) 0.61206(11) 0.0230(4) Uani 0.818(3) 1 d D U P A 1
H2A H 0.8410 0.4883 0.6498 0.028 Uiso 0.818(3) 1 calc R U P A 1
C3A C 0.93276(18) 0.43498(12) 0.55342(11) 0.0226(4) Uani 0.818(3) 1 d D U P A 1
H3A H 0.9264 0.3742 0.5502 0.027 Uiso 0.818(3) 1 calc R U P A 1
C4A C 0.99513(19) 0.45451(14) 0.49733(13) 0.0187(4) Uani 0.818(3) 1 d D U P A 1
C5A C 0.94984(17) 0.61416(13) 0.56429(11) 0.0210(4) Uani 0.818(3) 1 d D U P A 1
H5A H 0.9562 0.6754 0.5686 0.025 Uiso 0.818(3) 1 calc R U P A 1
C1B C 0.9021(9) 0.6240(6) 0.6079(6) 0.0192(13) Uani 0.182(3) 1 d D U P A 2
C2B C 0.9604(8) 0.6657(6) 0.5633(5) 0.0216(13) Uani 0.182(3) 1 d D U P A 2
H2B H 0.9558 0.7295 0.5775 0.026 Uiso 0.182(3) 1 calc R U P A 2
C3B C 1.0221(8) 0.6167(5) 0.5011(5) 0.0233(14) Uani 0.182(3) 1 d D U P A 2
H3B H 1.0614 0.6468 0.4731 0.028 Uiso 0.182(3) 1 calc R U P A 2
C4B C 1.0291(9) 0.5220(7) 0.4773(6) 0.0236(16) Uani 0.182(3) 1 d D U P A 2
C5B C 0.9078(8) 0.5329(6) 0.5880(5) 0.0189(11) Uani 0.182(3) 1 d D U P A 2
H5B H 0.8692 0.5053 0.6181 0.023 Uiso 0.182(3) 1 calc R U P A 2
C6 C 0.85322(14) 0.68554(10) 0.80045(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.75889(15) 0.66127(11) 0.83889(10) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.79737(17) 0.66273(13) 0.91675(11) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.7332 0.6469 0.9423 0.041 Uiso 1 1 calc R U . . .
C9 C 0.92650(18) 0.68656(13) 0.95844(11) 0.0339(4) Uani 1 1 d . . . . .
C10 C 1.01817(16) 0.70910(12) 0.91968(10) 0.0314(4) Uani 1 1 d . . . . .
H10 H 1.1070 0.7251 0.9471 0.038 Uiso 1 1 calc R U . . .
C11 C 0.98499(15) 0.70918(11) 0.84197(10) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.61558(16) 0.63575(13) 0.79781(11) 0.0341(4) Uani 1 1 d . . . . .
H12 H 0.6109 0.6127 0.7366 0.041 Uiso 1 1 calc R U . . .
C13 C 0.54477(18) 0.72077(16) 0.82597(14) 0.0448(5) Uani 1 1 d . . . . .
H13A H 0.5463 0.7446 0.8858 0.067 Uiso 1 1 calc R U . . .
H13B H 0.4542 0.7040 0.7958 0.067 Uiso 1 1 calc R U . . .
H13C H 0.5882 0.7686 0.8145 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5457(2) 0.55908(16) 0.81176(14) 0.0491(5) Uani 1 1 d . . . . .
H14A H 0.5429 0.5812 0.8709 0.074 Uiso 1 1 calc R U . . .
H14B H 0.5927 0.5048 0.7940 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4565 0.5420 0.7793 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9639(2) 0.68301(17) 1.04188(13) 0.0508(5) Uani 1 1 d D . . . .
H15A H 0.9336 0.6175 1.0295 0.061 Uiso 0.546(6) 1 calc R U P B 1
H15B H 1.0530 0.7193 1.0644 0.061 Uiso 0.454(6) 1 calc R U P B 2
C16 C 0.8863(2) 0.73879(17) 1.10456(12) 0.0513(5) Uani 1 1 d D . . . .
H16A H 0.8814 0.7993 1.1038 0.077 Uiso 1 1 calc R U . . .
H16B H 0.7980 0.7059 1.0908 0.077 Uiso 1 1 calc R U . . .
H16C H 0.9287 0.7475 1.1601 0.077 Uiso 1 1 calc R U . . .
C17A C 1.1034(4) 0.6949(4) 1.0762(3) 0.0591(13) Uani 0.546(6) 1 d D U P B 1
H17A H 1.1485 0.6568 1.0324 0.089 Uiso 0.546(6) 1 calc R U P B 1
H17B H 1.1392 0.7602 1.0977 0.089 Uiso 0.546(6) 1 calc R U P B 1
H17C H 1.1157 0.6755 1.1213 0.089 Uiso 0.546(6) 1 calc R U P B 1
C17B C 0.9892(8) 0.5906(4) 1.0277(4) 0.085(2) Uani 0.454(6) 1 d D U P B 2
H17D H 1.0415 0.5674 0.9843 0.128 Uiso 0.454(6) 1 calc R U P B 2
H17E H 1.0369 0.5915 1.0792 0.128 Uiso 0.454(6) 1 calc R U P B 2
H17F H 0.9063 0.5499 1.0099 0.128 Uiso 0.454(6) 1 calc R U P B 2
C18 C 1.09316(15) 0.73026(12) 0.80248(10) 0.0295(3) Uani 1 1 d . . . . .
H18 H 1.0509 0.7383 0.7527 0.035 Uiso 1 1 calc R U . . .
C19 C 1.18349(19) 0.81938(13) 0.85988(13) 0.0416(4) Uani 1 1 d . . . . .
H19A H 1.1321 0.8713 0.8778 0.062 Uiso 1 1 calc R U . . .
H19B H 1.2479 0.8311 0.8301 0.062 Uiso 1 1 calc R U . . .
H19C H 1.2285 0.8130 0.9087 0.062 Uiso 1 1 calc R U . . .
C20 C 1.17023(17) 0.64754(13) 0.77169(13) 0.0393(4) Uani 1 1 d . . . . .
H20A H 1.2157 0.6393 0.8193 0.059 Uiso 1 1 calc R U . . .
H20B H 1.2341 0.6590 0.7414 0.059 Uiso 1 1 calc R U . . .
H20C H 1.1102 0.5914 0.7346 0.059 Uiso 1 1 calc R U . . .
C21 C 0.63686(15) 0.87967(11) 0.73281(9) 0.0250(3) Uani 1 1 d . . . . .
C22 C 0.70522(16) 0.94713(11) 0.81086(10) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.64144(18) 1.01858(12) 0.85937(11) 0.0361(4) Uani 1 1 d . . . . .
H23 H 0.6878 1.0635 0.9118 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5125(2) 1.02651(14) 0.83374(12) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.44697(18) 0.95995(14) 0.75766(11) 0.0374(4) Uani 1 1 d . . . . .
H25 H 0.3586 0.9643 0.7393 0.045 Uiso 1 1 calc R U . . .
C26 C 0.50499(16) 0.88689(12) 0.70696(10) 0.0290(3) Uani 1 1 d . U . . .
C27 C 0.84540(16) 0.94425(12) 0.84677(10) 0.0321(4) Uani 1 1 d . U . . .
H27 H 0.8784 0.8915 0.8037 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9344(2) 1.03249(15) 0.86696(13) 0.0441(5) Uani 1 1 d . U . . .
H28A H 0.9265 1.0447 0.8177 0.066 Uiso 1 1 calc R U . . .
H28B H 1.0250 1.0248 0.8837 0.066 Uiso 1 1 calc R U . . .
H28C H 0.9090 1.0847 0.9125 0.066 Uiso 1 1 calc R U . . .
C29 C 0.85211(18) 0.92559(12) 0.92325(11) 0.0352(4) Uani 1 1 d . U . . .
H29A H 0.8216 0.9768 0.9670 0.053 Uiso 1 1 calc R U . . .
H29B H 0.9424 0.9203 0.9433 0.053 Uiso 1 1 calc R U . . .
H29C H 0.7966 0.8677 0.9088 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4431(2) 1.10371(16) 0.88785(14) 0.0569(6) Uani 1 1 d D U . . .
H30A H 0.3710 1.1116 0.8490 0.068 Uiso 0.926(12) 1 calc R U P C 1
H30B H 0.4033 1.1175 0.8409 0.068 Uiso 0.074(12) 1 calc R U P C 2
C31 C 0.5245(3) 1.19510(15) 0.93315(17) 0.0655(7) Uani 1 1 d D U . . .
H31A H 0.6028 1.1942 0.9092 0.098 Uiso 1 1 calc R U . . .
H31B H 0.4745 1.2432 0.9283 0.098 Uiso 1 1 calc R U . . .
H31C H 0.5502 1.2084 0.9919 0.098 Uiso 1 1 calc R U . . .
C32A C 0.3797(6) 1.0769(2) 0.9434(4) 0.100(2) Uani 0.926(12) 1 d D U P C 1
H32A H 0.3270 1.0162 0.9111 0.150 Uiso 0.926(12) 1 calc R U P C 1
H32B H 0.4465 1.0734 0.9861 0.150 Uiso 0.926(12) 1 calc R U P C 1
H32C H 0.3235 1.1231 0.9701 0.150 Uiso 0.926(12) 1 calc R U P C 1
C32B C 0.318(5) 1.063(2) 0.894(5) 0.104(6) Uani 0.074(12) 1 d D U P C 2
H32D H 0.2966 0.9991 0.8519 0.156 Uiso 0.074(12) 1 calc R U P C 2
H32E H 0.3246 1.0646 0.9496 0.156 Uiso 0.074(12) 1 calc R U P C 2
H32F H 0.2489 1.0994 0.8860 0.156 Uiso 0.074(12) 1 calc R U P C 2
C33 C 0.42296(16) 0.81551(13) 0.62584(11) 0.0342(4) Uani 1 1 d . U . . .
H33 H 0.4778 0.7655 0.6007 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3863(3) 0.85595(18) 0.56385(14) 0.0555(6) Uani 1 1 d . U . . .
H34A H 0.3330 0.9058 0.5867 0.083 Uiso 1 1 calc R U . . .
H34B H 0.3365 0.8073 0.5116 0.083 Uiso 1 1 calc R U . . .
H34C H 0.4657 0.8808 0.5533 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3029(2) 0.77033(18) 0.64033(15) 0.0580(6) Uani 1 1 d . U . . .
H35A H 0.3303 0.7426 0.6784 0.087 Uiso 1 1 calc R U . . .
H35B H 0.2550 0.7221 0.5872 0.087 Uiso 1 1 calc R U . . .
H35C H 0.2463 0.8173 0.6647 0.087 Uiso 1 1 calc R U . . .
C36 C 0.70487(15) 0.77814(11) 0.55423(9) 0.0266(3) Uani 1 1 d . U . . .
C37 C 0.76007(18) 0.85817(13) 0.55021(11) 0.0367(4) Uani 1 1 d . U . . .
C38 C 0.7390(2) 0.86546(16) 0.47521(13) 0.0522(6) Uani 1 1 d . U . . .
H38 H 0.7755 0.9201 0.4735 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6667(2) 0.79555(17) 0.40307(12) 0.0526(6) Uani 1 1 d . U . . .
C40 C 0.6198(2) 0.71536(14) 0.40636(11) 0.0414(4) Uani 1 1 d . U . . .
H40 H 0.5735 0.6657 0.3566 0.050 Uiso 1 1 calc R U . . .
C41 C 0.63753(16) 0.70422(12) 0.47965(10) 0.0288(3) Uani 1 1 d . U . . .
C42 C 0.8457(2) 0.93671(14) 0.62563(13) 0.0467(5) Uani 1 1 d D U . . .
H42A H 0.8269 0.9310 0.6761 0.056 Uiso 0.352(17) 1 calc R U P D 1
H42B H 0.8547 0.9189 0.6729 0.056 Uiso 0.648(17) 1 calc R U P D 2
C43A C 0.8296(16) 1.0337(5) 0.6378(10) 0.068(3) Uani 0.352(17) 1 d D U P D 1
H43A H 0.8898 1.0776 0.6882 0.102 Uiso 0.352(17) 1 calc R U P D 1
H43B H 0.8489 1.0420 0.5897 0.102 Uiso 0.352(17) 1 calc R U P D 1
H43C H 0.7397 1.0449 0.6437 0.102 Uiso 0.352(17) 1 calc R U P D 1
C44A C 0.9901(6) 0.9179(9) 0.6196(9) 0.066(3) Uani 0.352(17) 1 d D U P D 1
H44A H 0.9987 0.8542 0.6116 0.099 Uiso 0.352(17) 1 calc R U P D 1
H44B H 1.0134 0.9263 0.5723 0.099 Uiso 0.352(17) 1 calc R U P D 1
H44C H 1.0486 0.9613 0.6710 0.099 Uiso 0.352(17) 1 calc R U P D 1
C43B C 0.7776(9) 1.0258(4) 0.6503(4) 0.0709(17) Uani 0.648(17) 1 d D U P D 2
H43D H 0.6902 1.0127 0.6594 0.106 Uiso 0.648(17) 1 calc R U P D 2
H43E H 0.8290 1.0750 0.7016 0.106 Uiso 0.648(17) 1 calc R U P D 2
H43F H 0.7705 1.0458 0.6056 0.106 Uiso 0.648(17) 1 calc R U P D 2
C44B C 0.9808(6) 0.9549(8) 0.6113(5) 0.087(2) Uani 0.648(17) 1 d D U P D 2
H44D H 1.0318 1.0058 0.6614 0.130 Uiso 0.648(17) 1 calc R U P D 2
H44E H 1.0238 0.8989 0.5984 0.130 Uiso 0.648(17) 1 calc R U P D 2
H44F H 0.9744 0.9717 0.5646 0.130 Uiso 0.648(17) 1 calc R U P D 2
C45 C 0.6342(4) 0.8078(2) 0.32316(16) 0.0794(9) Uani 1 1 d . U . . .
H45A H 0.6469 0.7442 0.2836 0.095 Uiso 0.751(5) 1 calc R U P E 1
H45B H 0.7071 0.8517 0.3246 0.095 Uiso 0.249(5) 1 calc R U P E 2
C46A C 0.7464(4) 0.8610(3) 0.3101(2) 0.0687(11) Uani 0.751(5) 1 d . U P E 1
H46A H 0.8290 0.8532 0.3388 0.103 Uiso 0.751(5) 1 calc R U P E 1
H46B H 0.7469 0.8371 0.2505 0.103 Uiso 0.751(5) 1 calc R U P E 1
H46C H 0.7357 0.9269 0.3325 0.103 Uiso 0.751(5) 1 calc R U P E 1
C47A C 0.5219(16) 0.8049(13) 0.2950(8) 0.078(3) Uani 0.249(5) 1 d . U P E 1
H47A H 0.4674 0.7666 0.3116 0.117 Uiso 0.249(5) 1 calc R U P E 1
H47B H 0.4975 0.8678 0.3162 0.117 Uiso 0.249(5) 1 calc R U P E 1
H47C H 0.5088 0.7781 0.2342 0.117 Uiso 0.249(5) 1 calc R U P E 1
C46B C 0.6164(14) 0.7292(10) 0.2444(6) 0.082(3) Uani 0.249(5) 1 d . U P E 2
H46D H 0.5963 0.7491 0.1999 0.122 Uiso 0.249(5) 1 calc R U P E 2
H46E H 0.6966 0.6999 0.2395 0.122 Uiso 0.249(5) 1 calc R U P E 2
H46F H 0.5443 0.6847 0.2398 0.122 Uiso 0.249(5) 1 calc R U P E 2
C47B C 0.5040(5) 0.8601(4) 0.3281(3) 0.0787(13) Uani 0.751(5) 1 d . U P E 2
H47D H 0.5155 0.9142 0.3820 0.118 Uiso 0.751(5) 1 calc R U P E 2
H47E H 0.4901 0.8803 0.2834 0.118 Uiso 0.751(5) 1 calc R U P E 2
H47F H 0.4283 0.8174 0.3217 0.118 Uiso 0.751(5) 1 calc R U P E 2
C48 C 0.58243(17) 0.61189(12) 0.47439(10) 0.0317(4) Uani 1 1 d . U . . .
H48 H 0.5985 0.6156 0.5318 0.038 Uiso 1 1 calc R U . . .
C49 C 0.43584(19) 0.58954(13) 0.44096(12) 0.0394(4) Uani 1 1 d . U . . .
H49A H 0.3915 0.6390 0.4767 0.059 Uiso 1 1 calc R U . . .
H49B H 0.4041 0.5306 0.4404 0.059 Uiso 1 1 calc R U . . .
H49C H 0.4176 0.5847 0.3843 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6508(2) 0.53269(15) 0.42031(13) 0.0469(5) Uani 1 1 d . U . . .
H50A H 0.6132 0.4741 0.4181 0.070 Uiso 1 1 calc R U . . .
H50B H 0.6386 0.5289 0.3640 0.070 Uiso 1 1 calc R U . . .
H50C H 0.7441 0.5444 0.4443 0.070 Uiso 1 1 calc R U . . .
C51A C 0.8318(4) 0.2914(3) 0.6819(3) 0.0764(13) Uani 0.498(4) 1 d G U P F 1
H51A H 0.7511 0.2522 0.6630 0.092 Uiso 0.498(4) 1 calc R U P F 1
C52A C 0.9386(5) 0.2602(2) 0.6457(3) 0.0736(13) Uani 0.498(4) 1 d G U P F 1
H52A H 0.9307 0.1997 0.6019 0.088 Uiso 0.498(4) 1 calc R U P F 1
C53A C 1.0568(4) 0.3177(3) 0.6735(3) 0.0735(12) Uani 0.498(4) 1 d G U P F 1
H53A H 1.1297 0.2963 0.6487 0.088 Uiso 0.498(4) 1 calc R U P F 1
C54A C 1.0683(4) 0.4063(3) 0.7375(4) 0.0813(13) Uani 0.498(4) 1 d G U P F 1
H54A H 1.1490 0.4455 0.7565 0.098 Uiso 0.498(4) 1 calc R U P F 1
C55A C 0.9615(6) 0.4375(2) 0.7738(3) 0.0800(12) Uani 0.498(4) 1 d G U P F 1
H55A H 0.9694 0.4980 0.8175 0.096 Uiso 0.498(4) 1 calc R U P F 1
C56A C 0.8433(4) 0.3800(3) 0.7460(3) 0.0756(11) Uani 0.498(4) 1 d G U P F 1
H56A H 0.7704 0.4014 0.7708 0.091 Uiso 0.498(4) 1 calc R U P F 1
C51B C 0.8090(3) 0.3459(3) 0.7262(3) 0.0746(12) Uani 0.502(4) 1 d G U P F 2
H51B H 0.7190 0.3365 0.7274 0.089 Uiso 0.502(4) 1 calc R U P F 2
C52B C 0.8865(5) 0.4266(3) 0.7848(3) 0.0731(12) Uani 0.502(4) 1 d G U P F 2
H52B H 0.8495 0.4724 0.8261 0.088 Uiso 0.502(4) 1 calc R U P F 2
C53B C 1.0181(5) 0.4403(3) 0.7830(3) 0.0785(12) Uani 0.502(4) 1 d G U P F 2
H53B H 1.0710 0.4955 0.8231 0.094 Uiso 0.502(4) 1 calc R U P F 2
C54B C 1.0722(3) 0.3733(4) 0.7227(4) 0.0818(13) Uani 0.502(4) 1 d G U P F 2
H54B H 1.1621 0.3827 0.7214 0.098 Uiso 0.502(4) 1 calc R U P F 2
C55B C 0.9946(5) 0.2926(3) 0.6641(3) 0.0785(12) Uani 0.502(4) 1 d G U P F 2
H55B H 1.0316 0.2469 0.6228 0.094 Uiso 0.502(4) 1 calc R U P F 2
C56B C 0.8630(5) 0.2789(3) 0.6658(3) 0.0746(13) Uani 0.502(4) 1 d G U P F 2
H56B H 0.8101 0.2237 0.6258 0.090 Uiso 0.502(4) 1 calc R U P F 2
C57 C 0.4560(9) 0.4245(6) -0.0720(5) 0.091(2) Uiso 0.5 1 d . . P G 1
H57 H 0.4254 0.3709 -0.1228 0.110 Uiso 0.5 1 calc R U P G 1
C58 C 0.5800(14) 0.4412(11) -0.0362(9) 0.120(6) Uiso 0.5 1 d . . P G 1
H58 H 0.6372 0.3990 -0.0625 0.144 Uiso 0.5 1 calc R U P G 1
C59 C 0.6293(10) 0.5152(6) 0.0358(6) 0.087(3) Uiso 0.5 1 d . . P G 1
H59 H 0.7189 0.5254 0.0607 0.104 Uiso 0.5 1 calc R U P G 1
C60 C 0.5250(9) 0.4042(6) -0.0932(5) 0.063(3) Uiso 0.25 1 d G . P H 2
H60 H 0.5552 0.3538 -0.1345 0.075 Uiso 0.25 1 calc R U P H 2
C61 C 0.6095(8) 0.4616(8) -0.0194(6) 0.082(6) Uiso 0.25 1 d G . P H 2
H61 H 0.6974 0.4504 -0.0102 0.098 Uiso 0.25 1 calc R U P H 2
C62 C 0.5652(10) 0.5354(7) 0.0410(5) 0.075(3) Uiso 0.25 1 d G . P H 2
H62 H 0.6230 0.5746 0.0914 0.090 Uiso 0.25 1 calc R U P H 2
C63 C 0.4365(11) 0.5518(7) 0.0276(6) 0.072(6) Uiso 0.25 1 d G . P H 2
H63 H 0.4063 0.6022 0.0688 0.086 Uiso 0.25 1 calc R U P H 2
C64 C 0.3520(8) 0.4944(9) -0.0463(7) 0.127(12) Uiso 0.25 1 d G . P H 2
H64 H 0.2640 0.5056 -0.0554 0.152 Uiso 0.25 1 calc R U P H 2
C65 C 0.3963(8) 0.4206(7) -0.1067(5) 0.077(3) Uiso 0.25 1 d G . P H 2
H65 H 0.3385 0.3814 -0.1571 0.093 Uiso 0.25 1 calc R U P H 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
_geom_angle_site_symmetry_3
C1A Si1 C6 111.68(8) . .
C6 Si1 C1B 124.0(3) . .
C1A Si1 Si2 119.01(7) . .
C6 Si1 Si2 128.95(5) . .
C1B Si1 Si2 104.1(3) . .
C21 Si2 C36 114.04(7) . .
C21 Si2 Si1 124.27(5) . .
C36 Si2 Si1 121.66(6) . .
C5A C1A C2A 118.38(17) . .
C5A C1A Si1 120.35(16) . .
C2A C1A Si1 121.27(15) . .
C3A C2A C1A 121.36(18) . .
C3A C2A H2A 119.3 . .
C1A C2A H2A 119.3 . .
C2A C3A C4A 120.57(18) . .
C2A C3A H3A 119.7 . .
C4A C3A H3A 119.7 . .
C3A C4A C5A 122.06(18) . 2_766
C3A C4A C4A 119.5(2) . 2_766
C5A C4A C4A 118.5(2) 2_766 2_766
C1A C5A C4A 121.74(18) . 2_766
C1A C5A H5A 119.1 . .
C4A C5A H5A 119.1 2_766 .
C5B C1B C2B 119.7(8) . .
C5B C1B Si1 114.9(6) . .
C2B C1B Si1 125.4(6) . .
C3B C2B C1B 121.6(8) . .
C3B C2B H2B 119.2 . .
C1B C2B H2B 119.2 . .
C2B C3B C4B 120.9(8) . .
C2B C3B H3B 119.5 . .
C4B C3B H3B 119.5 . .
C3B C4B C5B 123.2(9) . 2_766
C3B C4B C4B 118.3(11) . 2_766
C5B C4B C4B 118.5(10) 2_766 2_766
C1B C5B C4B 121.0(8) . 2_766
C1B C5B H5B 119.5 . .
C4B C5B H5B 119.5 2_766 .
C11 C6 C7 118.75(14) . .
C11 C6 Si1 117.99(11) . .
C7 C6 Si1 123.25(11) . .
C8 C7 C6 119.45(15) . .
C8 C7 C12 119.18(15) . .
C6 C7 C12 121.36(14) . .
C7 C8 C9 122.29(16) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C10 C9 C8 117.69(16) . .
C10 C9 C15 122.22(17) . .
C8 C9 C15 120.03(17) . .
C9 C10 C11 122.43(15) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C10 C11 C6 119.39(15) . .
C10 C11 C18 118.65(14) . .
C6 C11 C18 121.89(14) . .
C13 C12 C7 110.57(15) . .
C13 C12 C14 110.12(16) . .
C7 C12 C14 113.84(16) . .
C13 C12 H12 107.3 . .
C7 C12 H12 107.3 . .
C14 C12 H12 107.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17B C15 C16 123.3(4) . .
C17A C15 C16 113.4(3) . .
C17B C15 C9 109.0(3) . .
C17A C15 C9 117.1(2) . .
C16 C15 C9 113.10(17) . .
C17A C15 H15A 103.7 . .
C16 C15 H15A 103.7 . .
C9 C15 H15A 103.7 . .
C17B C15 H15B 102.9 . .
C16 C15 H15B 102.9 . .
C9 C15 H15B 102.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17A H17A 109.5 . .
C15 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C15 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C15 C17B H17D 109.5 . .
C15 C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C15 C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C11 C18 C19 113.25(14) . .
C11 C18 C20 109.90(14) . .
C19 C18 C20 111.11(14) . .
C11 C18 H18 107.4 . .
C19 C18 H18 107.4 . .
C20 C18 H18 107.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 118.51(14) . .
C26 C21 Si2 118.60(11) . .
C22 C21 Si2 122.87(12) . .
C23 C22 C21 119.32(15) . .
C23 C22 C27 117.44(14) . .
C21 C22 C27 123.21(14) . .
C24 C23 C22 122.32(16) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C23 117.66(16) . .
C25 C24 C30 120.46(18) . .
C23 C24 C30 121.86(18) . .
C24 C25 C26 122.62(17) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C21 119.57(15) . .
C25 C26 C33 118.44(15) . .
C21 C26 C33 121.97(14) . .
C29 C27 C22 110.91(14) . .
C29 C27 C28 110.54(14) . .
C22 C27 C28 112.30(16) . .
C29 C27 H27 107.6 . .
C22 C27 H27 107.6 . .
C28 C27 H27 107.6 . .
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 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C32B C30 C31 134.9(15) . .
C31 C30 C32A 112.1(3) . .
C32B C30 C24 109.2(14) . .
C31 C30 C24 114.53(19) . .
C32A C30 C24 111.6(2) . .
C31 C30 H30A 106.0 . .
C32A C30 H30A 106.0 . .
C24 C30 H30A 106.0 . .
C32B C30 H30B 93.7 . .
C31 C30 H30B 93.8 . .
C24 C30 H30B 93.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32A H32A 109.5 . .
C30 C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C30 C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C30 C32B H32D 109.5 . .
C30 C32B H32E 109.4 . .
H32D C32B H32E 109.5 . .
C30 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C26 C33 C34 111.92(17) . .
C26 C33 C35 111.54(15) . .
C34 C33 C35 111.66(18) . .
C26 C33 H33 107.1 . .
C34 C33 H33 107.1 . .
C35 C33 H33 107.1 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C41 118.33(15) . .
C37 C36 Si2 116.75(12) . .
C41 C36 Si2 124.71(12) . .
C38 C37 C36 119.82(17) . .
C38 C37 C42 118.39(17) . .
C36 C37 C42 121.77(16) . .
C39 C38 C37 121.96(19) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C40 C39 C38 117.86(18) . .
C40 C39 C45 120.6(2) . .
C38 C39 C45 121.4(2) . .
C39 C40 C41 122.66(17) . .
C39 C40 H40 118.7 . .
C41 C40 H40 118.7 . .
C40 C41 C36 119.15(16) . .
C40 C41 C48 117.29(15) . .
C36 C41 C48 123.56(14) . .
C43A C42 C37 117.3(5) . .
C44B C42 C37 112.7(4) . .
C44B C42 C43B 110.6(4) . .
C37 C42 C43B 109.3(3) . .
C43A C42 C44A 110.7(6) . .
C37 C42 C44A 106.3(5) . .
C43A C42 H42A 107.4 . .
C37 C42 H42A 107.4 . .
C44A C42 H42A 107.4 . .
C44B C42 H42B 108.0 . .
C37 C42 H42B 108.0 . .
C43B C42 H42B 108.0 . .
C42 C43A H43A 109.5 . .
C42 C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C42 C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C42 C44A H44A 109.5 . .
C42 C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C42 C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C42 C43B H43D 109.5 . .
C42 C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42 C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C42 C44B H44D 109.5 . .
C42 C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C42 C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C47A C45 C46A 124.0(7) . .
C47A C45 C39 118.2(6) . .
C46B C45 C39 120.0(5) . .
C46A C45 C39 112.6(3) . .
C46B C45 C47B 109.0(6) . .
C39 C45 C47B 107.1(3) . .
C47A C45 H45A 97.6 . .
C46A C45 H45A 97.6 . .
C39 C45 H45A 97.6 . .
C46B C45 H45B 106.7 . .
C39 C45 H45B 106.7 . .
C47B C45 H45B 106.7 . .
C45 C46A H46A 109.5 . .
C45 C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45 C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C45 C47A H47A 109.5 . .
C45 C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C45 C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C45 C46B H46D 109.5 . .
C45 C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45 C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C45 C47B H47D 109.5 . .
C45 C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C45 C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C41 C48 C49 112.30(15) . .
C41 C48 C50 111.32(16) . .
C49 C48 C50 109.27(14) . .
C41 C48 H48 107.9 . .
C49 C48 H48 107.9 . .
C50 C48 H48 107.9 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52A C51A C56A 120.0 . .
C52A C51A H51A 120.0 . .
C56A C51A H51A 120.0 . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C55A C54A C53A 120.0 . .
C55A C54A H54A 120.0 . .
C53A C54A H54A 120.0 . .
C56A C55A C54A 120.0 . .
C56A C55A H55A 120.0 . .
C54A C55A H55A 120.0 . .
C55A C56A C51A 120.0 . .
C55A C56A H56A 120.0 . .
C51A C56A H56A 120.0 . .
C52B C51B C56B 120.0 . .
C52B C51B H51B 120.0 . .
C56B C51B H51B 120.0 . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C54B C55B 120.0 . .
C53B C54B H54B 120.0 . .
C55B C54B H54B 120.0 . .
C54B C55B C56B 120.0 . .
C54B C55B H55B 120.0 . .
C56B C55B H55B 120.0 . .
C55B C56B C51B 120.0 . .
C55B C56B H56B 120.0 . .
C51B C56B H56B 120.0 . .
C58 C57 C59 119.9(10) . 2_665
C58 C57 H57 120.0 . .
C59 C57 H57 120.0 2_665 .
C57 C58 C59 123.1(13) . .
C57 C58 H58 118.5 . .
C59 C58 H58 118.5 . .
C58 C59 C57 117.0(11) . 2_665
C58 C59 H59 121.5 . .
C57 C59 H59 121.5 2_665 .
C61 C60 C65 120.0 . .
C61 C60 H60 120.0 . .
C65 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C63 120.0 . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C60 120.0 . .
C64 C65 H65 120.0 . .
C60 C65 H65 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C1A 1.8547(19) .
Si1 C6 1.8678(16) .
Si1 C1B 1.894(9) .
Si1 Si2 2.1622(6) .
Si2 C21 1.8803(15) .
Si2 C36 1.8836(16) .
C1A C5A 1.377(3) .
C1A C2A 1.424(3) .
C2A C3A 1.362(2) .
C2A H2A 0.9500 .
C3A C4A 1.411(3) .
C3A H3A 0.9500 .
C4A C5A 1.420(3) 2_766
C4A C4A 1.417(4) 2_766
C5A C4A 1.420(3) 2_766
C5A H5A 0.9500 .
C1B C5B 1.357(10) .
C1B C2B 1.422(10) .
C2B C3B 1.353(9) .
C2B H2B 0.9500 .
C3B C4B 1.403(11) .
C3B H3B 0.9500 .
C4B C5B 1.424(12) 2_766
C4B C4B 1.46(2) 2_766
C5B C4B 1.424(13) 2_766
C5B H5B 0.9500 .
C6 C11 1.414(2) .
C6 C7 1.414(2) .
C7 C8 1.391(2) .
C7 C12 1.519(2) .
C8 C9 1.390(3) .
C8 H8 0.9500 .
C9 C10 1.385(3) .
C9 C15 1.522(3) .
C10 C11 1.393(2) .
C10 H10 0.9500 .
C11 C18 1.519(2) .
C12 C13 1.518(3) .
C12 C14 1.525(3) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17B 1.440(5) .
C15 C17A 1.464(4) .
C15 C16 1.500(3) .
C15 H15A 1.0000 .
C15 H15B 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18 C19 1.525(2) .
C18 C20 1.532(2) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.414(2) .
C21 C22 1.415(2) .
C22 C23 1.393(2) .
C22 C27 1.522(2) .
C23 C24 1.389(3) .
C23 H23 0.9500 .
C24 C25 1.379(3) .
C24 C30 1.520(3) .
C25 C26 1.387(2) .
C25 H25 0.9500 .
C26 C33 1.517(2) .
C27 C29 1.522(3) .
C27 C28 1.525(3) .
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 C32B 1.474(9) .
C30 C31 1.481(3) .
C30 C32A 1.470(4) .
C30 H30A 1.0000 .
C30 H30B 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33 C34 1.523(3) .
C33 C35 1.527(3) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.412(2) .
C36 C41 1.414(2) .
C37 C38 1.392(3) .
C37 C42 1.522(3) .
C38 C39 1.383(3) .
C38 H38 0.9500 .
C39 C40 1.379(3) .
C39 C45 1.525(3) .
C40 C41 1.393(2) .
C40 H40 0.9500 .
C41 C48 1.518(2) .
C42 C43A 1.497(6) .
C42 C44B 1.509(5) .
C42 C43B 1.555(5) .
C42 C44A 1.567(6) .
C42 H42A 1.0000 .
C42 H42B 1.0000 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45 C47A 1.198(16) .
C45 C46B 1.427(12) .
C45 C46A 1.519(5) .
C45 C47B 1.631(7) .
C45 H45A 1.0000 .
C45 H45B 1.0000 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48 C49 1.524(3) .
C48 C50 1.531(3) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C51A H51A 0.9500 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A C56A 1.3900 .
C55A H55A 0.9500 .
C56A H56A 0.9500 .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B C56B 1.3900 .
C55B H55B 0.9500 .
C56B H56B 0.9500 .
C57 C58 1.318(14) .
C57 C59 1.377(12) 2_665
C57 H57 0.9500 .
C58 C59 1.341(15) .
C58 H58 0.9500 .
C59 C57 1.377(12) 2_665
C59 H59 0.9500 .
C60 C61 1.3900 .
C60 C65 1.3900 .
C60 H60 0.9500 .
C61 C62 1.3900 .
C61 H61 0.9500 .
C62 C63 1.3900 .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 H63 0.9500 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 H65 0.9500 .
