#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:01:14 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/18/7121880.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_7121880
loop_
_publ_author_name
'Zhao, Hui'
'Klemmer, Lukas'
'Cowley, Michael J.'
'Majumdar, Moumita'
'Huch, Volker'
'Zimmer, Michael'
'Scheschkewitz, David'
_publ_section_title
;
 Phenylene-bridged cross-conjugated 1,2,3-trisilacyclopentadienes.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8399
_journal_page_last               8402
_journal_paper_doi               10.1039/c8cc03297a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C130 H190 Si6, C5 H12'
_chemical_formula_sum            'C135 H202 Si6'
_chemical_formula_weight         1993.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-04-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.86(3)
_cell_length_b                   14.207(9)
_cell_length_c                   23.479(16)
_cell_measurement_reflns_used    8698
_cell_measurement_temperature    224(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.27
_cell_volume                     13543(16)
_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      224(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.003
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Pentane'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         13830
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.743
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9322
_reflns_number_total             13830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03297a2.cif
_cod_data_source_block           sh3843b
_cod_depositor_comments
'Adding full bibliography for 7121879--7121881.cif.'
_cod_original_cell_volume        13542(16)
_cod_database_code               7121880
_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   0.969
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20502(2) 0.04650(6) 0.38754(4) 0.0480(3) Uani 1 1 d . . . . .
Si2 Si 0.15690(2) -0.00052(6) 0.35260(3) 0.0442(2) Uani 1 1 d . . . . .
Si3 Si 0.13002(2) 0.13124(6) 0.38449(3) 0.0355(2) Uani 1 1 d . . . . .
C1 C 0.16730(6) 0.1922(2) 0.42149(11) 0.0390(7) Uani 1 1 d . . . . .
H1 H 0.1642 0.2520 0.4372 0.047 Uiso 1 1 calc R U . . .
C2 C 0.19797(6) 0.1572(2) 0.42731(11) 0.0400(7) Uani 1 1 d . . . . .
C3 C 0.22464(6) 0.2050(2) 0.46435(11) 0.0374(6) Uani 1 1 d . . . . .
C4 C 0.21985(7) 0.2382(2) 0.51855(12) 0.0439(7) Uani 1 1 d . . . . .
H4 H 0.1992 0.2299 0.5319 0.053 Uiso 1 1 calc R U . . .
C5 C 0.24456(7) 0.2829(2) 0.55318(12) 0.0423(7) Uani 1 1 d . . . . .
H5 H 0.2403 0.3055 0.5893 0.051 Uiso 1 1 calc R U . . .
C6 C 0.24672(7) -0.0070(2) 0.39790(15) 0.0593(9) Uani 1 1 d . . . . .
C7 C 0.26131(8) -0.0306(2) 0.45366(17) 0.0620(10) Uani 1 1 d . . . . .
C8 C 0.29276(9) -0.0690(3) 0.4600(2) 0.0800(12) Uani 1 1 d . . . . .
H8 H 0.3024 -0.0856 0.4968 0.096 Uiso 1 1 calc R U . . .
C9 C 0.31022(10) -0.0834(3) 0.4142(3) 0.0908(15) Uani 1 1 d . . . . .
C10 C 0.29539(11) -0.0614(4) 0.3606(2) 0.1066(18) Uani 1 1 d . . . . .
H10 H 0.3071 -0.0724 0.3290 0.128 Uiso 1 1 calc R U . . .
C11 C 0.26374(9) -0.0236(3) 0.35064(19) 0.0830(13) Uani 1 1 d . . . . .
C12 C 0.24377(9) -0.0220(3) 0.50730(16) 0.0661(10) Uani 1 1 d . . . . .
H12 H 0.2241 0.0180 0.4973 0.079 Uiso 1 1 calc R U . . .
C13 C 0.23165(12) -0.1173(3) 0.5238(2) 0.0981(15) Uani 1 1 d . . . . .
H13A H 0.2174 -0.1435 0.4919 0.147 Uiso 1 1 calc R U . . .
H13B H 0.2195 -0.1109 0.5567 0.147 Uiso 1 1 calc R U . . .
H13C H 0.2503 -0.1589 0.5333 0.147 Uiso 1 1 calc R U . . .
C14 C 0.26405(11) 0.0238(3) 0.55819(18) 0.0856(13) Uani 1 1 d . . . . .
H14A H 0.2749 0.0794 0.5454 0.128 Uiso 1 1 calc R U . . .
H14B H 0.2805 -0.0204 0.5750 0.128 Uiso 1 1 calc R U . . .
H14C H 0.2497 0.0417 0.5866 0.128 Uiso 1 1 calc R U . . .
C15A C 0.3414(3) -0.1243(7) 0.4061(6) 0.093(2) Uani 0.474(8) 1 d D U P A 1
H15A H 0.3471 -0.1190 0.3664 0.112 Uiso 0.474(8) 1 calc R U P A 1
C16A C 0.3672(2) -0.0828(7) 0.4504(5) 0.088(3) Uani 0.474(8) 1 d D U P A 1
H16A H 0.3875 -0.1184 0.4509 0.132 Uiso 0.474(8) 1 calc R U P A 1
H16B H 0.3594 -0.0856 0.4879 0.132 Uiso 0.474(8) 1 calc R U P A 1
H16C H 0.3712 -0.0178 0.4407 0.132 Uiso 0.474(8) 1 calc R U P A 1
C17A C 0.3440(4) -0.2228(8) 0.4295(7) 0.100(3) Uani 0.474(8) 1 d D U P A 1
H17A H 0.3288 -0.2634 0.4060 0.151 Uiso 0.474(8) 1 calc R U P A 1
H17B H 0.3384 -0.2230 0.4685 0.151 Uiso 0.474(8) 1 calc R U P A 1
H17C H 0.3663 -0.2457 0.4288 0.151 Uiso 0.474(8) 1 calc R U P A 1
C15B C 0.3451(3) -0.1289(6) 0.4342(5) 0.089(2) Uani 0.526(8) 1 d D U P A 2
H15B H 0.3508 -0.1329 0.4763 0.106 Uiso 0.526(8) 1 calc R U P A 2
C16B C 0.3695(2) -0.0698(6) 0.4023(5) 0.101(3) Uani 0.526(8) 1 d D U P A 2
H16D H 0.3620 -0.0692 0.3616 0.151 Uiso 0.526(8) 1 calc R U P A 2
H16E H 0.3912 -0.0976 0.4085 0.151 Uiso 0.526(8) 1 calc R U P A 2
H16F H 0.3703 -0.0059 0.4168 0.151 Uiso 0.526(8) 1 calc R U P A 2
C17B C 0.3413(4) -0.2260(7) 0.4026(5) 0.096(3) Uani 0.526(8) 1 d D U P A 2
H17D H 0.3312 -0.2164 0.3636 0.144 Uiso 0.526(8) 1 calc R U P A 2
H17E H 0.3274 -0.2670 0.4226 0.144 Uiso 0.526(8) 1 calc R U P A 2
H17F H 0.3628 -0.2547 0.4021 0.144 Uiso 0.526(8) 1 calc R U P A 2
C18A C 0.2477(2) -0.0155(6) 0.2913(3) 0.092(2) Uani 0.706(10) 1 d D U P B 1
H18A H 0.2268 0.0195 0.2927 0.110 Uiso 0.706(10) 1 calc R U P B 1
C19A C 0.2390(2) -0.1108(7) 0.2621(4) 0.106(3) Uani 0.706(10) 1 d D U P B 1
H19A H 0.2311 -0.1004 0.2221 0.158 Uiso 0.706(10) 1 calc R U P B 1
H19B H 0.2221 -0.1417 0.2810 0.158 Uiso 0.706(10) 1 calc R U P B 1
H19C H 0.2585 -0.1502 0.2647 0.158 Uiso 0.706(10) 1 calc R U P B 1
C20A C 0.26908(19) 0.0417(8) 0.2552(3) 0.111(2) Uani 0.706(10) 1 d D U P B 1
H20A H 0.2851 0.0007 0.2403 0.166 Uiso 0.706(10) 1 calc R U P B 1
H20B H 0.2805 0.0903 0.2787 0.166 Uiso 0.706(10) 1 calc R U P B 1
H20C H 0.2553 0.0706 0.2236 0.166 Uiso 0.706(10) 1 calc R U P B 1
C18B C 0.2506(7) 0.0253(13) 0.2835(9) 0.095(3) Uani 0.294(10) 1 d D U P B 2
H18B H 0.2278 0.0466 0.2860 0.114 Uiso 0.294(10) 1 calc R U P B 2
C19B C 0.2475(6) -0.0584(16) 0.2417(8) 0.107(3) Uani 0.294(10) 1 d D U P B 2
H19D H 0.2255 -0.0595 0.2214 0.161 Uiso 0.294(10) 1 calc R U P B 2
H19E H 0.2515 -0.1165 0.2630 0.161 Uiso 0.294(10) 1 calc R U P B 2
H19F H 0.2635 -0.0519 0.2144 0.161 Uiso 0.294(10) 1 calc R U P B 2
C20B C 0.2687(5) 0.1120(17) 0.2645(9) 0.115(4) Uani 0.294(10) 1 d D U P B 2
H20D H 0.2590 0.1315 0.2268 0.172 Uiso 0.294(10) 1 calc R U P B 2
H20E H 0.2918 0.0968 0.2632 0.172 Uiso 0.294(10) 1 calc R U P B 2
H20F H 0.2669 0.1628 0.2916 0.172 Uiso 0.294(10) 1 calc R U P B 2
C21 C 0.14709(7) -0.0904(2) 0.29384(13) 0.0505(8) Uani 1 1 d . . . . .
C22 C 0.14172(8) -0.0643(3) 0.23541(14) 0.0570(9) Uani 1 1 d . . . . .
C23 C 0.13738(10) -0.1358(3) 0.19381(15) 0.0780(12) Uani 1 1 d . . . . .
H23 H 0.1336 -0.1184 0.1550 0.094 Uiso 1 1 calc R U . . .
C24 C 0.13842(12) -0.2300(4) 0.2074(2) 0.0884(14) Uani 1 1 d . . . . .
C25 C 0.14326(11) -0.2533(3) 0.26384(19) 0.0830(13) Uani 1 1 d . . . . .
H25 H 0.1438 -0.3174 0.2737 0.100 Uiso 1 1 calc R U . . .
C26 C 0.14754(10) -0.1871(3) 0.30798(16) 0.0669(10) Uani 1 1 d . . . . .
C27 C 0.14198(9) 0.0372(3) 0.21602(14) 0.0650(10) Uani 1 1 d . . . . .
H27 H 0.1420 0.0775 0.2504 0.078 Uiso 1 1 calc R U . . .
C28 C 0.17354(11) 0.0568(3) 0.18941(17) 0.0896(13) Uani 1 1 d . . . . .
H28A H 0.1750 0.0143 0.1575 0.134 Uiso 1 1 calc R U . . .
H28B H 0.1923 0.0473 0.2179 0.134 Uiso 1 1 calc R U . . .
H28C H 0.1734 0.1213 0.1759 0.134 Uiso 1 1 calc R U . . .
C29 C 0.11297(10) 0.0664(4) 0.17372(16) 0.0864(13) Uani 1 1 d . . . . .
H29A H 0.1131 0.1342 0.1690 0.130 Uiso 1 1 calc R U . . .
H29B H 0.0926 0.0472 0.1880 0.130 Uiso 1 1 calc R U . . .
H29C H 0.1147 0.0365 0.1370 0.130 Uiso 1 1 calc R U . . .
C30A C 0.1301(3) -0.2894(9) 0.1523(8) 0.094(3) Uani 0.527(15) 1 d D U P C 1
H30A H 0.1207 -0.2472 0.1211 0.113 Uiso 0.527(15) 1 calc R U P C 1
C31A C 0.1637(3) -0.3235(10) 0.1388(8) 0.101(3) Uani 0.527(15) 1 d D U P C 1
H31A H 0.1613 -0.3565 0.1024 0.151 Uiso 0.527(15) 1 calc R U P C 1
H31B H 0.1730 -0.3659 0.1688 0.151 Uiso 0.527(15) 1 calc R U P C 1
H31C H 0.1783 -0.2700 0.1367 0.151 Uiso 0.527(15) 1 calc R U P C 1
C32A C 0.1042(4) -0.3638(10) 0.1628(8) 0.105(3) Uani 0.527(15) 1 d D U P C 1
H32A H 0.0970 -0.3960 0.1271 0.157 Uiso 0.527(15) 1 calc R U P C 1
H32B H 0.0854 -0.3334 0.1770 0.157 Uiso 0.527(15) 1 calc R U P C 1
H32C H 0.1137 -0.4090 0.1908 0.157 Uiso 0.527(15) 1 calc R U P C 1
C30B C 0.1394(3) -0.3153(16) 0.1689(5) 0.093(3) Uani 0.473(15) 1 d D U P C 2
H30B H 0.1482 -0.3718 0.1900 0.112 Uiso 0.473(15) 1 calc R U P C 2
C31B C 0.1577(4) -0.2933(15) 0.1174(5) 0.103(4) Uani 0.473(15) 1 d D U P C 2
H31D H 0.1590 -0.3497 0.0945 0.154 Uiso 0.473(15) 1 calc R U P C 2
H31E H 0.1798 -0.2716 0.1306 0.154 Uiso 0.473(15) 1 calc R U P C 2
H31F H 0.1460 -0.2446 0.0944 0.154 Uiso 0.473(15) 1 calc R U P C 2
C32B C 0.1036(4) -0.3276(14) 0.1433(6) 0.095(3) Uani 0.473(15) 1 d D U P C 2
H32D H 0.0969 -0.2739 0.1193 0.142 Uiso 0.473(15) 1 calc R U P C 2
H32E H 0.0896 -0.3321 0.1740 0.142 Uiso 0.473(15) 1 calc R U P C 2
H32F H 0.1015 -0.3846 0.1205 0.142 Uiso 0.473(15) 1 calc R U P C 2
C33 C 0.15363(14) -0.2214(3) 0.36977(18) 0.0916(15) Uani 1 1 d . . . . .
H33 H 0.1508 -0.1668 0.3950 0.110 Uiso 1 1 calc R U . . .
C34 C 0.12856(19) -0.2962(4) 0.3825(2) 0.146(3) Uani 1 1 d . . . . .
H34A H 0.1067 -0.2771 0.3660 0.219 Uiso 1 1 calc R U . . .
H34B H 0.1288 -0.3031 0.4237 0.219 Uiso 1 1 calc R U . . .
H34C H 0.1342 -0.3558 0.3660 0.219 Uiso 1 1 calc R U . . .
C35 C 0.18868(18) -0.2555(4) 0.3827(3) 0.149(3) Uani 1 1 d . . . . .
H35A H 0.1911 -0.3154 0.3638 0.224 Uiso 1 1 calc R U . . .
H35B H 0.1939 -0.2633 0.4238 0.224 Uiso 1 1 calc R U . . .
H35C H 0.2036 -0.2098 0.3689 0.224 Uiso 1 1 calc R U . . .
C36 C 0.10256(7) 0.1325(2) 0.44548(11) 0.0415(7) Uani 1 1 d . . . . .
C37 C 0.09536(7) 0.0535(2) 0.47780(12) 0.0506(8) Uani 1 1 d . . . . .
C38 C 0.07341(8) 0.0614(3) 0.51871(14) 0.0657(10) Uani 1 1 d . . . . .
H38 H 0.0683 0.0080 0.5396 0.079 Uiso 1 1 calc R U . . .
C39 C 0.05881(8) 0.1476(3) 0.52909(15) 0.0704(11) Uani 1 1 d . . . . .
C40 C 0.06668(9) 0.2231(3) 0.49853(15) 0.0663(10) Uani 1 1 d . . . . .
H40 H 0.0570 0.2815 0.5055 0.080 Uiso 1 1 calc R U . . .
C41 C 0.08814(7) 0.2184(2) 0.45780(13) 0.0504(8) Uani 1 1 d . . . . .
C42 C 0.11208(8) -0.0387(2) 0.47203(14) 0.0545(8) Uani 1 1 d . . . . .
H42 H 0.1169 -0.0440 0.4318 0.065 Uiso 1 1 calc R U . . .
C43 C 0.09246(12) -0.1236(3) 0.4846(2) 0.0959(14) Uani 1 1 d . . . . .
H43A H 0.0710 -0.1209 0.4623 0.144 Uiso 1 1 calc R U . . .
H43B H 0.0897 -0.1249 0.5251 0.144 Uiso 1 1 calc R U . . .
H43C H 0.1039 -0.1799 0.4746 0.144 Uiso 1 1 calc R U . . .
C44 C 0.14513(9) -0.0390(3) 0.50984(15) 0.0687(10) Uani 1 1 d . . . . .
H44A H 0.1568 -0.0969 0.5036 0.103 Uiso 1 1 calc R U . . .
H44B H 0.1413 -0.0349 0.5498 0.103 Uiso 1 1 calc R U . . .
H44C H 0.1582 0.0144 0.5001 0.103 Uiso 1 1 calc R U . . .
C45A C 0.0316(3) 0.1066(12) 0.5739(5) 0.064(2) Uani 0.259(8) 1 d D U P D 1
H45A H 0.0325 0.0379 0.5810 0.076 Uiso 0.259(8) 1 calc R U P D 1
C46A C 0.0423(4) 0.1668(12) 0.6254(7) 0.069(3) Uani 0.259(8) 1 d D U P D 1
H46A H 0.0429 0.2322 0.6138 0.104 Uiso 0.259(8) 1 calc R U P D 1
H46B H 0.0640 0.1474 0.6421 0.104 Uiso 0.259(8) 1 calc R U P D 1
H46C H 0.0268 0.1594 0.6535 0.104 Uiso 0.259(8) 1 calc R U P D 1
C45B C 0.03391(11) 0.1627(5) 0.57190(19) 0.0615(15) Uani 0.741(8) 1 d D U P D 2
H45B H 0.0345 0.2303 0.5822 0.074 Uiso 0.741(8) 1 calc R U P D 2
C46B C 0.04134(15) 0.1080(5) 0.6266(2) 0.0696(17) Uani 0.741(8) 1 d D U P D 2
H46D H 0.0411 0.0412 0.6181 0.104 Uiso 0.741(8) 1 calc R U P D 2
H46E H 0.0248 0.1219 0.6520 0.104 Uiso 0.741(8) 1 calc R U P D 2
H46F H 0.0629 0.1257 0.6450 0.104 Uiso 0.741(8) 1 calc R U P D 2
C47 C 0.00001(10) 0.1422(4) 0.54265(19) 0.1021(16) Uani 1 1 d D U . . .
H47A H -0.0064 0.1024 0.5097 0.122 Uiso 0.259(8) 1 calc R U P D 1
H47B H -0.0171 0.1409 0.5681 0.122 Uiso 0.259(8) 1 calc R U P D 1
H47C H 0.0031 0.2062 0.5299 0.122 Uiso 0.259(8) 1 calc R U P D 1
H47D H -0.0038 0.1788 0.5076 0.122 Uiso 0.741(8) 1 calc R U P D 2
H47E H -0.0018 0.0757 0.5335 0.122 Uiso 0.741(8) 1 calc R U P D 2
H47F H -0.0163 0.1588 0.5679 0.122 Uiso 0.741(8) 1 calc R U P D 2
C48 C 0.09461(8) 0.3101(2) 0.42834(14) 0.0572(9) Uani 1 1 d . . . . .
H48 H 0.1110 0.2971 0.4013 0.069 Uiso 1 1 calc R U . . .
C49 C 0.11012(11) 0.3844(3) 0.47236(18) 0.0867(13) Uani 1 1 d . . . . .
H49A H 0.1131 0.4434 0.4528 0.130 Uiso 1 1 calc R U . . .
H49B H 0.1313 0.3618 0.4899 0.130 Uiso 1 1 calc R U . . .
H49C H 0.0956 0.3943 0.5018 0.130 Uiso 1 1 calc R U . . .
C50 C 0.06360(10) 0.3495(3) 0.39323(18) 0.0788(12) Uani 1 1 d . . . . .
H50A H 0.0690 0.4076 0.3748 0.118 Uiso 1 1 calc R U . . .
H50B H 0.0468 0.3617 0.4185 0.118 Uiso 1 1 calc R U . . .
H50C H 0.0554 0.3040 0.3643 0.118 Uiso 1 1 calc R U . . .
C51 C 0.10508(7) 0.1858(2) 0.31930(11) 0.0392(7) Uani 1 1 d . . . . .
C52 C 0.11410(8) 0.2672(2) 0.29017(13) 0.0516(8) Uani 1 1 d . . . . .
C53 C 0.09292(10) 0.3023(3) 0.24411(15) 0.0674(10) Uani 1 1 d . . . . .
H53 H 0.0993 0.3564 0.2250 0.081 Uiso 1 1 calc R U . . .
C54 C 0.06305(10) 0.2611(3) 0.22549(15) 0.0690(10) Uani 1 1 d . . . . .
C55 C 0.05508(8) 0.1814(3) 0.25390(13) 0.0559(9) Uani 1 1 d . . . . .
H55 H 0.0350 0.1516 0.2419 0.067 Uiso 1 1 calc R U . . .
C56 C 0.07508(7) 0.1426(2) 0.29928(12) 0.0420(7) Uani 1 1 d . . . . .
C57 C 0.14559(9) 0.3194(2) 0.30850(16) 0.0623(9) Uani 1 1 d . . . . .
H57 H 0.1514 0.3064 0.3498 0.075 Uiso 1 1 calc R U . . .
C58 C 0.17337(11) 0.2821(3) 0.2778(2) 0.0948(14) Uani 1 1 d . . . . .
H58A H 0.1675 0.2875 0.2367 0.142 Uiso 1 1 calc R U . . .
H58B H 0.1773 0.2166 0.2879 0.142 Uiso 1 1 calc R U . . .
H58C H 0.1932 0.3184 0.2890 0.142 Uiso 1 1 calc R U . . .
C59 C 0.14341(13) 0.4237(3) 0.3018(2) 0.1078(16) Uani 1 1 d . . . . .
H59A H 0.1395 0.4395 0.2614 0.162 Uiso 1 1 calc R U . . .
H59B H 0.1639 0.4522 0.3182 0.162 Uiso 1 1 calc R U . . .
H59C H 0.1254 0.4474 0.3214 0.162 Uiso 1 1 calc R U . . .
C60A C 0.0386(5) 0.2956(9) 0.1755(4) 0.100(3) Uani 0.651(11) 1 d D U P E 1
H60A H 0.0167 0.2738 0.1847 0.120 Uiso 0.651(11) 1 calc R U P E 1
C61A C 0.0360(3) 0.3981(6) 0.1730(4) 0.114(3) Uani 0.651(11) 1 d D U P E 1
H61A H 0.0552 0.4237 0.1577 0.171 Uiso 0.651(11) 1 calc R U P E 1
H61B H 0.0349 0.4228 0.2112 0.171 Uiso 0.651(11) 1 calc R U P E 1
H61C H 0.0163 0.4158 0.1484 0.171 Uiso 0.651(11) 1 calc R U P E 1
C60B C 0.0418(9) 0.305(2) 0.1732(7) 0.103(3) Uani 0.349(11) 1 d D U P E 2
H60B H 0.0566 0.3573 0.1650 0.123 Uiso 0.349(11) 1 calc R U P E 2
C61B C 0.0153(5) 0.3605(12) 0.1934(7) 0.112(3) Uani 0.349(11) 1 d D U P E 2
H61D H 0.0002 0.3810 0.1608 0.167 Uiso 0.349(11) 1 calc R U P E 2
H61E H 0.0245 0.4151 0.2142 0.167 Uiso 0.349(11) 1 calc R U P E 2
H61F H 0.0034 0.3222 0.2185 0.167 Uiso 0.349(11) 1 calc R U P E 2
C62 C 0.04329(14) 0.2498(4) 0.12125(18) 0.1166(18) Uani 1 1 d D U . . .
H62A H 0.0447 0.1822 0.1269 0.140 Uiso 0.651(11) 1 calc R U P E 1
H62B H 0.0248 0.2643 0.0929 0.140 Uiso 0.651(11) 1 calc R U P E 1
H62C H 0.0635 0.2724 0.1079 0.140 Uiso 0.651(11) 1 calc R U P E 1
H62D H 0.0650 0.2220 0.1218 0.140 Uiso 0.349(11) 1 calc R U P E 2
H62E H 0.0269 0.2002 0.1195 0.140 Uiso 0.349(11) 1 calc R U P E 2
H62F H 0.0390 0.2902 0.0880 0.140 Uiso 0.349(11) 1 calc R U P E 2
C63 C 0.06280(7) 0.0541(2) 0.32631(12) 0.0470(7) Uani 1 1 d . . . . .
H63 H 0.0806 0.0322 0.3554 0.056 Uiso 1 1 calc R U . . .
C64 C 0.05568(9) -0.0258(2) 0.28303(15) 0.0624(9) Uani 1 1 d . . . . .
H64A H 0.0389 -0.0058 0.2529 0.094 Uiso 1 1 calc R U . . .
H64B H 0.0479 -0.0805 0.3022 0.094 Uiso 1 1 calc R U . . .
H64C H 0.0757 -0.0417 0.2665 0.094 Uiso 1 1 calc R U . . .
C65 C 0.03298(8) 0.0747(3) 0.35725(15) 0.0636(9) Uani 1 1 d . . . . .
H65A H 0.0149 0.0951 0.3298 0.095 Uiso 1 1 calc R U . . .
H65B H 0.0383 0.1239 0.3854 0.095 Uiso 1 1 calc R U . . .
H65C H 0.0267 0.0181 0.3764 0.095 Uiso 1 1 calc R U . . .
C66 C 0.0000 0.5000 0.5000 0.169(9) Uiso 0.5 2 d S . P . .
C67A C 0.0143(8) 0.5762(19) 0.4543(11) 0.134(8) Uiso 0.25 1 d . . P F 1
C67B C -0.0233(7) 0.4645(18) 0.4937(12) 0.136(8) Uiso 0.25 1 d . . P F 2
C68 C 0.0419(5) 0.6107(14) 0.4670(8) 0.205(7) Uiso 0.5 1 d . . P . .
C69 C 0.0000 0.670(5) 0.2500 0.36(3) Uiso 0.5 2 d S . P . .
C70 C 0.0246(16) 0.690(5) 0.249(3) 0.46(3) Uiso 0.5 1 d . . P . .
C71 C 0.0382(7) 0.6545(18) 0.2970(12) 0.257(11) Uiso 0.5 1 d . . P . .
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
C6 Si1 C2 118.05(14) . .
C6 Si1 Si2 135.17(12) . .
C2 Si1 Si2 105.46(9) . .
C21 Si2 Si1 126.74(10) . .
C21 Si2 Si3 134.99(11) . .
Si1 Si2 Si3 94.10(6) . .
C1 Si3 C51 121.09(13) . .
C1 Si3 C36 99.37(13) . .
C51 Si3 C36 106.95(13) . .
C1 Si3 Si2 97.57(11) . .
C51 Si3 Si2 107.26(10) . .
C36 Si3 Si2 125.65(10) . .
C2 C1 Si3 125.2(2) . .
C2 C1 H1 117.4 . .
Si3 C1 H1 117.4 . .
C1 C2 C3 120.5(3) . .
C1 C2 Si1 117.1(2) . .
C3 C2 Si1 122.4(2) . .
C5 C3 C4 117.3(2) 7_556 .
C5 C3 C2 121.2(2) 7_556 .
C4 C3 C2 121.5(2) . .
C5 C4 C3 121.8(3) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C3 120.9(3) . 7_556
C4 C5 H5 119.5 . .
C3 C5 H5 119.5 7_556 .
C11 C6 C7 120.0(3) . .
C11 C6 Si1 119.8(3) . .
C7 C6 Si1 120.2(3) . .
C8 C7 C6 118.7(4) . .
C8 C7 C12 117.4(4) . .
C6 C7 C12 123.9(3) . .
C9 C8 C7 122.2(4) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C10 118.1(4) . .
C8 C9 C15A 135.6(7) . .
C10 C9 C15A 106.1(7) . .
C8 C9 C15B 111.0(6) . .
C10 C9 C15B 130.8(6) . .
C9 C10 C11 123.1(4) . .
C9 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C6 C11 C10 117.9(4) . .
C6 C11 C18A 122.0(4) . .
C10 C11 C18A 119.5(5) . .
C6 C11 C18B 121.3(8) . .
C10 C11 C18B 119.2(9) . .
C13 C12 C7 109.8(3) . .
C13 C12 C14 110.4(3) . .
C7 C12 C14 114.7(3) . .
C13 C12 H12 107.2 . .
C7 C12 H12 107.2 . .
C14 C12 H12 107.2 . .
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 . .
C9 C15A C17A 110.8(14) . .
C9 C15A C16A 108.2(11) . .
C17A C15A C16A 95.7(10) . .
C9 C15A H15A 113.6 . .
C17A C15A H15A 113.6 . .
C16A C15A H15A 113.6 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.4 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C15A C17A H17A 109.5 . .
C15A C17A H17B 109.4 . .
H17A C17A H17B 109.5 . .
C15A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C16B C15B C17B 106.4(11) . .
C16B C15B C9 103.8(7) . .
C17B C15B C9 100.3(9) . .
C16B C15B H15B 114.9 . .
C17B C15B H15B 114.9 . .
C9 C15B H15B 114.9 . .
C15B C16B H16D 109.5 . .
C15B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C15B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C15B C17B H17D 109.5 . .
C15B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C15B C17B H17F 109.4 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C11 C18A C20A 110.2(6) . .
C11 C18A C19A 114.0(6) . .
C20A C18A C19A 109.8(6) . .
C11 C18A H18A 107.5 . .
C20A C18A H18A 107.5 . .
C19A C18A H18A 107.5 . .
C18A C19A H19A 109.5 . .
C18A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C18A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C18A C20A H20A 109.5 . .
C18A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C18A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C20B C18B C19B 116.5(17) . .
C20B C18B C11 118.2(15) . .
C19B C18B C11 105.2(13) . .
C20B C18B H18B 105.2 . .
C19B C18B H18B 105.2 . .
C11 C18B H18B 105.2 . .
C18B C19B H19D 109.5 . .
C18B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C18B C19B H19F 109.4 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C18B C20B H20D 109.5 . .
C18B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C18B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C26 C21 C22 118.7(3) . .
C26 C21 Si2 119.3(2) . .
C22 C21 Si2 121.9(3) . .
C23 C22 C21 118.6(4) . .
C23 C22 C27 118.9(3) . .
C21 C22 C27 122.5(3) . .
C24 C23 C22 122.9(4) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C25 C24 C23 117.5(4) . .
C25 C24 C30B 112.2(8) . .
C23 C24 C30B 129.9(8) . .
C25 C24 C30A 132.5(7) . .
C23 C24 C30A 109.7(7) . .
C24 C25 C26 123.5(4) . .
C24 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C21 118.9(4) . .
C25 C26 C33 119.0(4) . .
C21 C26 C33 122.1(3) . .
C22 C27 C29 115.3(3) . .
C22 C27 C28 109.5(3) . .
C29 C27 C28 108.5(3) . .
C22 C27 H27 107.8 . .
C29 C27 H27 107.8 . .
C28 C27 H27 107.8 . .
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 . .
C31A C30A C32A 117.9(17) . .
C31A C30A C24 103.2(13) . .
C32A C30A C24 109.4(13) . .
C31A C30A H30A 108.7 . .
C32A C30A H30A 108.6 . .
C24 C30A H30A 108.7 . .
C30A C31A H31A 109.5 . .
C30A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C30A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C30A C32A H32A 109.5 . .
C30A C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
C30A C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C24 C30B C31B 111.0(16) . .
C24 C30B C32B 103.7(16) . .
C31B C30B C32B 104.3(16) . .
C24 C30B H30B 112.4 . .
C31B C30B H30B 112.4 . .
C32B C30B H30B 112.4 . .
C30B C31B H31D 109.5 . .
C30B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C30B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C30B C32B H32D 109.5 . .
C30B C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C30B C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C35 C33 C26 110.1(4) . .
C35 C33 C34 112.2(5) . .
C26 C33 C34 111.6(4) . .
C35 C33 H33 107.6 . .
C26 C33 H33 107.6 . .
C34 C33 H33 107.6 . .
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 . .
C41 C36 C37 117.8(3) . .
C41 C36 Si3 117.3(2) . .
C37 C36 Si3 125.0(2) . .
C38 C37 C36 120.0(3) . .
C38 C37 C42 118.1(3) . .
C36 C37 C42 121.8(3) . .
C37 C38 C39 120.9(3) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 118.2(3) . .
C40 C39 C45B 117.1(4) . .
C38 C39 C45B 124.7(4) . .
C40 C39 C45A 143.6(5) . .
C38 C39 C45A 97.4(6) . .
C39 C40 C41 122.8(4) . .
C39 C40 H40 118.6 . .
C41 C40 H40 118.6 . .
C40 C41 C36 120.3(3) . .
C40 C41 C48 115.8(3) . .
C36 C41 C48 123.9(3) . .
C37 C42 C43 115.4(3) . .
C37 C42 C44 109.5(3) . .
C43 C42 C44 109.9(3) . .
C37 C42 H42 107.2 . .
C43 C42 H42 107.2 . .
C44 C42 H42 107.2 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C47 C45A C46A 110.9(12) . .
C47 C45A C39 99.6(8) . .
C46A C45A C39 98.7(12) . .
C47 C45A H45A 115.1 . .
C46A C45A H45A 115.2 . .
C39 C45A H45A 115.2 . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C47 C45B C46B 112.2(5) . .
C47 C45B C39 108.7(4) . .
C46B C45B C39 113.9(4) . .
C47 C45B H45B 107.3 . .
C46B C45B H45B 107.3 . .
C39 C45B H45B 107.3 . .
C45B C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C45A C47 H47A 109.5 . .
C45A C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45A C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45B C47 H47D 109.5 . .
C45B C47 H47E 109.5 . .
H47D C47 H47E 109.5 . .
C45B C47 H47F 109.5 . .
H47D C47 H47F 109.5 . .
H47E C47 H47F 109.5 . .
C41 C48 C50 112.5(3) . .
C41 C48 C49 111.0(3) . .
C50 C48 C49 111.0(3) . .
C41 C48 H48 107.4 . .
C50 C48 H48 107.4 . .
C49 C48 H48 107.4 . .
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 . .
C56 C51 C52 117.4(3) . .
C56 C51 Si3 117.3(2) . .
C52 C51 Si3 125.2(2) . .
C53 C52 C51 119.6(3) . .
C53 C52 C57 118.7(3) . .
C51 C52 C57 121.7(3) . .
C54 C53 C52 122.8(3) . .
C54 C53 H53 118.6 . .
C52 C53 H53 118.6 . .
C55 C54 C53 116.5(3) . .
C55 C54 C60A 117.7(8) . .
C53 C54 C60A 125.8(8) . .
C55 C54 C60B 125.1(16) . .
C53 C54 C60B 118.4(16) . .
C54 C55 C56 123.5(3) . .
C54 C55 H55 118.3 . .
C56 C55 H55 118.3 . .
C55 C56 C51 120.2(3) . .
C55 C56 C63 117.2(3) . .
C51 C56 C63 122.6(2) . .
C59 C57 C52 114.8(3) . .
C59 C57 C58 109.7(3) . .
C52 C57 C58 110.8(3) . .
C59 C57 H57 107.0 . .
C52 C57 H57 107.0 . .
C58 C57 H57 107.0 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61A C60A C62 115.1(10) . .
C61A C60A C54 112.7(9) . .
C62 C60A C54 112.7(8) . .
C61A C60A H60A 105.1 . .
C62 C60A H60A 105.1 . .
C54 C60A H60A 105.1 . .
C60A C61A H61A 109.5 . .
C60A C61A H61B 109.5 . .
H61A C61A H61B 109.5 . .
C60A C61A H61C 109.5 . .
H61A C61A H61C 109.5 . .
H61B C61A H61C 109.5 . .
C62 C60B C61B 132(2) . .
C62 C60B C54 111.7(13) . .
C61B C60B C54 109.3(12) . .
C62 C60B H60B 98.9 . .
C61B C60B H60B 98.9 . .
C54 C60B H60B 98.9 . .
C60B C61B H61D 109.5 . .
C60B C61B H61E 109.5 . .
H61D C61B H61E 109.5 . .
C60B C61B H61F 109.5 . .
H61D C61B H61F 109.5 . .
H61E C61B H61F 109.5 . .
C60A C62 H62A 109.5 . .
C60A C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60A C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60B C62 H62D 109.5 . .
C60B C62 H62E 109.5 . .
H62D C62 H62E 109.5 . .
C60B C62 H62F 109.5 . .
H62D C62 H62F 109.5 . .
H62E C62 H62F 109.5 . .
C65 C63 C56 111.2(3) . .
C65 C63 C64 111.0(3) . .
C56 C63 C64 112.6(3) . .
C65 C63 H63 107.3 . .
C56 C63 H63 107.3 . .
C64 C63 H63 107.3 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67B C66 C67B 180.0(16) . 5_566
C67A C66 C67A 180.0 . 5_566
C68 C67A C66 118(2) . .
C66 C67B C68 133(3) . 5_566
C70 C69 C70 147(10) . 2
C70 C69 C71 141(4) . 2
C70 C69 C71 45(4) 2 2
C70 C69 C71 45(4) . .
C70 C69 C71 141(4) 2 .
C71 C69 C71 166(5) 2 .
C69 C70 C71 100(6) . .
C69 C70 C70 16(7) . 2
C71 C70 C70 107(5) . 2
C70 C71 C69 35(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C6 1.856(3) .
Si1 C2 1.868(3) .
Si1 Si2 2.1499(17) .
Si2 C21 1.889(3) .
Si2 Si3 2.3358(16) .
Si3 C1 1.878(3) .
Si3 C51 1.905(3) .
Si3 C36 1.916(3) .
C1 C2 1.341(4) .
C1 H1 0.9400 .
C2 C3 1.480(4) .
C3 C5 1.378(4) 7_556
C3 C4 1.391(4) .
C4 C5 1.378(4) .
C4 H4 0.9400 .
C5 C3 1.378(4) 7_556
C5 H5 0.9400 .
C6 C11 1.394(5) .
C6 C7 1.416(5) .
C7 C8 1.388(5) .
C7 C12 1.523(5) .
C8 C9 1.369(6) .
C8 H8 0.9400 .
C9 C10 1.371(7) .
C9 C15A 1.433(14) .
C9 C15B 1.588(11) .
C10 C11 1.395(6) .
C10 H10 0.9400 .
C11 C18A 1.476(9) .
C11 C18B 1.75(2) .
C12 C13 1.507(6) .
C12 C14 1.522(5) .
C12 H12 0.9900 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15A C17A 1.502(12) .
C15A C16A 1.512(11) .
C15A H15A 0.9900 .
C16A H16A 0.9700 .
C16A H16B 0.9700 .
C16A H16C 0.9700 .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C17A H17C 0.9700 .
C15B C16B 1.556(12) .
C15B C17B 1.566(12) .
C15B H15B 0.9900 .
C16B H16D 0.9700 .
C16B H16E 0.9700 .
C16B H16F 0.9700 .
C17B H17D 0.9700 .
C17B H17E 0.9700 .
C17B H17F 0.9700 .
C18A C20A 1.520(7) .
C18A C19A 1.540(7) .
C18A H18A 0.9900 .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C19A H19C 0.9700 .
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C20A H20C 0.9700 .
C18B C20B 1.529(9) .
C18B C19B 1.538(9) .
C18B H18B 0.9900 .
C19B H19D 0.9700 .
C19B H19E 0.9700 .
C19B H19F 0.9700 .
C20B H20D 0.9700 .
C20B H20E 0.9700 .
C20B H20F 0.9700 .
C21 C26 1.413(5) .
C21 C22 1.414(5) .
C22 C23 1.406(5) .
C22 C27 1.512(5) .
C23 C24 1.376(6) .
C23 H23 0.9400 .
C24 C25 1.358(6) .
C24 C30B 1.516(19) .
C24 C30A 1.550(16) .
C25 C26 1.396(5) .
C25 H25 0.9400 .
C26 C33 1.524(6) .
C27 C29 1.516(5) .
C27 C28 1.521(5) .
C27 H27 0.9900 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30A C31A 1.524(10) .
C30A C32A 1.535(10) .
C30A H30A 0.9900 .
C31A H31A 0.9700 .
C31A H31B 0.9700 .
C31A H31C 0.9700 .
C32A H32A 0.9700 .
C32A H32B 0.9700 .
C32A H32C 0.9700 .
C30B C31B 1.522(10) .
C30B C32B 1.527(10) .
C30B H30B 0.9900 .
C31B H31D 0.9700 .
C31B H31E 0.9700 .
C31B H31F 0.9700 .
C32B H32D 0.9700 .
C32B H32E 0.9700 .
C32B H32F 0.9700 .
C33 C35 1.510(8) .
C33 C34 1.529(7) .
C33 H33 0.9900 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 C41 1.400(4) .
C36 C37 1.404(4) .
C37 C38 1.390(5) .
C37 C42 1.492(5) .
C38 C39 1.395(5) .
C38 H38 0.9400 .
C39 C40 1.350(5) .
C39 C45B 1.524(6) .
C39 C45A 1.716(17) .
C40 C41 1.370(5) .
C40 H40 0.9400 .
C41 C48 1.513(5) .
C42 C43 1.495(5) .
C42 C44 1.530(5) .
C42 H42 0.9900 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
C45A C47 1.500(8) .
C45A C46A 1.505(8) .
C45A H45A 0.9900 .
C46A H46A 0.9700 .
C46A H46B 0.9700 .
C46A H46C 0.9700 .
C45B C47 1.504(6) .
C45B C46B 1.503(5) .
C45B H45B 0.9900 .
C46B H46D 0.9700 .
C46B H46E 0.9700 .
C46B H46F 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C47 H47D 0.9700 .
C47 H47E 0.9700 .
C47 H47F 0.9700 .
C48 C50 1.537(5) .
C48 C49 1.561(5) .
C48 H48 0.9900 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 H50C 0.9700 .
C51 C56 1.404(4) .
C51 C52 1.413(4) .
C52 C53 1.399(5) .
C52 C57 1.505(5) .
C53 C54 1.379(5) .
C53 H53 0.9400 .
C54 C55 1.372(5) .
C54 C60A 1.534(13) .
C54 C60B 1.55(2) .
C55 C56 1.382(4) .
C55 H55 0.9400 .
C56 C63 1.520(4) .
C57 C59 1.492(5) .
C57 C58 1.508(6) .
C57 H57 0.9900 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 H58C 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 H59C 0.9700 .
C60A C61A 1.461(11) .
C60A C62 1.463(8) .
C60A H60A 0.9900 .
C61A H61A 0.9700 .
C61A H61B 0.9700 .
C61A H61C 0.9700 .
C60B C62 1.460(10) .
C60B C61B 1.460(11) .
C60B H60B 0.9900 .
C61B H61D 0.9700 .
C61B H61E 0.9700 .
C61B H61F 0.9700 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C62 H62C 0.9700 .
C62 H62D 0.9700 .
C62 H62E 0.9700 .
C62 H62F 0.9700 .
C63 C65 1.516(4) .
C63 C64 1.529(4) .
C63 H63 0.9900 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C64 H64C 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 H65C 0.9700 .
C66 C67B 1.07(3) .
C66 C67B 1.07(3) 5_566
C66 C67A 1.68(3) .
C66 C67A 1.68(3) 5_566
C67A C68 1.24(3) .
C67B C68 1.65(3) 5_566
C68 C67B 1.65(3) 5_566
C69 C70 1.05(6) .
C69 C70 1.05(6) 2
C69 C71 1.82(3) 2
C69 C71 1.82(3) .
C70 C71 1.31(6) .
C70 C70 2.02(13) 2
