# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_sh3624
_database_code_depnum_ccdc_archive 'CCDC 1835094'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H98 Si3'
_chemical_formula_sum            'C68 H98 Si3'
_chemical_formula_weight         999.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.538(12)
_cell_length_b                   14.015(9)
_cell_length_c                   24.330(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.596(14)
_cell_angle_gamma                90
_cell_volume                     6315(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    182(2)
_cell_measurement_reflns_used    2568
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      19.33

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      182(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43839
_diffrn_reflns_av_unetI/netI     0.2399
_diffrn_reflns_av_R_equivalents  0.1859
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.170
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11997
_reflns_number_gt                4739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11997
_refine_ls_number_parameters     673
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.77916(8) 0.06287(10) 0.01344(6) 0.0423(4) Uani 1 1 d . . . . .
Si2 Si 0.78196(7) 0.21875(10) 0.00956(6) 0.0364(4) Uani 1 1 d . . . . .
Si3 Si 0.80276(7) 0.23277(10) 0.11046(6) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.8320(2) 0.1057(3) 0.1299(2) 0.0351(12) Uani 1 1 d . . . . .
H1 H 0.8511 0.0907 0.1700 0.042 Uiso 1 1 calc R U . . .
C2 C 0.8282(2) 0.0335(3) 0.0915(2) 0.0361(13) Uani 1 1 d . . . . .
C3 C 0.8600(3) -0.0622(4) 0.1105(2) 0.0427(13) Uani 1 1 d . . . . .
C4 C 0.8556(3) -0.1035(4) 0.1617(3) 0.0583(16) Uani 1 1 d . . . . .
H4 H 0.8328 -0.0699 0.1851 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8847(3) -0.1939(5) 0.1783(3) 0.079(2) Uani 1 1 d . . . . .
H5 H 0.8809 -0.2222 0.2127 0.094 Uiso 1 1 calc R U . . .
C6 C 0.9188(4) -0.2426(5) 0.1455(3) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.9396 -0.3033 0.1578 0.100 Uiso 1 1 calc R U . . .
C7 C 0.9230(3) -0.2032(4) 0.0943(3) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.9453 -0.2374 0.0709 0.097 Uiso 1 1 calc R U . . .
C8 C 0.8943(3) -0.1131(4) 0.0777(3) 0.0547(16) Uani 1 1 d . . . . .
H8 H 0.8982 -0.0856 0.0432 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7663(2) -0.0373(3) -0.0403(2) 0.0358(12) Uani 1 1 d . . . . .
C10 C 0.8028(3) -0.0395(4) -0.0815(2) 0.0423(13) Uani 1 1 d . . . . .
C11 C 0.7917(3) -0.1143(4) -0.1201(2) 0.0489(14) Uani 1 1 d . . . . .
H11 H 0.8175 -0.1150 -0.1472 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7450(3) -0.1875(4) -0.1210(2) 0.0460(14) Uani 1 1 d . . . . .
C13 C 0.7085(3) -0.1861(4) -0.0808(3) 0.0549(16) Uani 1 1 d . . . . .
H13 H 0.6767 -0.2372 -0.0803 0.066 Uiso 1 1 calc R U . . .
C14 C 0.7168(3) -0.1119(4) -0.0408(2) 0.0445(14) Uani 1 1 d . . . . .
C15 C 0.8582(4) 0.0362(4) -0.0825(3) 0.0676(19) Uani 1 1 d . . . . .
H15 H 0.8679 0.0741 -0.0460 0.081 Uiso 1 1 calc R U . . .
C16 C 0.9314(3) -0.0059(5) -0.0826(3) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.9248 -0.0401 -0.1190 0.138 Uiso 1 1 calc R U . . .
H16B H 0.9494 -0.0501 -0.0499 0.138 Uiso 1 1 calc R U . . .
H16C H 0.9663 0.0459 -0.0788 0.138 Uiso 1 1 calc R U . . .
C17 C 0.8294(4) 0.1034(5) -0.1314(3) 0.110(3) Uani 1 1 d . . . . .
H17A H 0.8114 0.0675 -0.1677 0.165 Uiso 1 1 calc R U . . .
H17B H 0.8678 0.1467 -0.1334 0.165 Uiso 1 1 calc R U . . .
H17C H 0.7898 0.1404 -0.1254 0.165 Uiso 1 1 calc R U . . .
C18 C 0.7344(3) -0.2701(4) -0.1636(2) 0.0620(16) Uani 1 1 d D U . . .
H18A H 0.6982 -0.3153 -0.1569 0.074 Uiso 0.80(3) 1 calc R U P A 1
H18B H 0.7120 -0.3165 -0.1432 0.074 Uiso 0.20(3) 1 calc R U P A 2
C19 C 0.8028(3) -0.3236(4) -0.1575(3) 0.081(2) Uani 1 1 d D U . . .
H19A H 0.7925 -0.3775 -0.1846 0.122 Uiso 1 1 calc R U . . .
H19B H 0.8230 -0.3474 -0.1177 0.122 Uiso 1 1 calc R U . . .
H19C H 0.8377 -0.2809 -0.1662 0.122 Uiso 1 1 calc R U . . .
C20A C 0.7072(10) -0.2362(8) -0.2261(3) 0.086(4) Uani 0.80(3) 1 d D U P A 1
H20A H 0.6622 -0.2004 -0.2327 0.130 Uiso 0.80(3) 1 calc R U P A 1
H20B H 0.7436 -0.1948 -0.2337 0.130 Uiso 0.80(3) 1 calc R U P A 1
H20C H 0.6984 -0.2914 -0.2521 0.130 Uiso 0.80(3) 1 calc R U P A 1
C20B C 0.669(2) -0.250(4) -0.2153(18) 0.090(7) Uani 0.20(3) 1 d D U P A 2
H20D H 0.6339 -0.2124 -0.2029 0.135 Uiso 0.20(3) 1 calc R U P A 2
H20E H 0.6829 -0.2145 -0.2445 0.135 Uiso 0.20(3) 1 calc R U P A 2
H20F H 0.6462 -0.3106 -0.2319 0.135 Uiso 0.20(3) 1 calc R U P A 2
C21 C 0.6748(3) -0.1164(4) 0.0020(3) 0.0637(18) Uani 1 1 d . . . . .
H21 H 0.6859 -0.0573 0.0263 0.076 Uiso 1 1 calc R U . . .
C22 C 0.5925(3) -0.1183(4) -0.0299(3) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.5792 -0.1797 -0.0497 0.121 Uiso 1 1 calc R U . . .
H22B H 0.5797 -0.0665 -0.0584 0.121 Uiso 1 1 calc R U . . .
H22C H 0.5666 -0.1099 -0.0017 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6960(4) -0.2018(5) 0.0425(3) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.6793 -0.2606 0.0206 0.129 Uiso 1 1 calc R U . . .
H23B H 0.6737 -0.1961 0.0732 0.129 Uiso 1 1 calc R U . . .
H23C H 0.7486 -0.2038 0.0599 0.129 Uiso 1 1 calc R U . . .
C24 C 0.7206(3) 0.2888(3) -0.05393(19) 0.0348(12) Uani 1 1 d . . . . .
C25 C 0.7511(3) 0.3444(3) -0.0891(2) 0.0392(13) Uani 1 1 d . . . . .
C26 C 0.7076(3) 0.3838(4) -0.1408(2) 0.0449(14) Uani 1 1 d . . . . .
H26 H 0.7294 0.4186 -0.1644 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6337(3) 0.3735(4) -0.1587(2) 0.0421(13) Uani 1 1 d . . . . .
C28 C 0.6036(3) 0.3235(4) -0.1228(2) 0.0426(14) Uani 1 1 d . . . . .
H28 H 0.5525 0.3182 -0.1340 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6443(3) 0.2810(3) -0.0712(2) 0.0377(13) Uani 1 1 d . . . . .
C30 C 0.8315(3) 0.3693(4) -0.0699(2) 0.0470(14) Uani 1 1 d . . . . .
H30 H 0.8575 0.3225 -0.0393 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8661(3) 0.3660(4) -0.1184(3) 0.0720(19) Uani 1 1 d . . . . .
H31A H 0.8541 0.4245 -0.1415 0.108 Uiso 1 1 calc R U . . .
H31B H 0.8475 0.3107 -0.1433 0.108 Uiso 1 1 calc R U . . .
H31C H 0.9186 0.3606 -0.1013 0.108 Uiso 1 1 calc R U . . .
C32 C 0.8411(3) 0.4680(4) -0.0424(3) 0.0716(19) Uani 1 1 d . . . . .
H32A H 0.8089 0.5133 -0.0691 0.107 Uiso 1 1 calc R U . . .
H32B H 0.8913 0.4886 -0.0340 0.107 Uiso 1 1 calc R U . . .
H32C H 0.8291 0.4656 -0.0062 0.107 Uiso 1 1 calc R U . . .
C33 C 0.5849(3) 0.4151(4) -0.2157(2) 0.0455(14) Uani 1 1 d . . . . .
H33 H 0.5421 0.4438 -0.2079 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5578(3) 0.3365(4) -0.2593(2) 0.0623(17) Uani 1 1 d . . . . .
H34A H 0.5249 0.3632 -0.2953 0.093 Uiso 1 1 calc R U . . .
H34B H 0.5321 0.2890 -0.2437 0.093 Uiso 1 1 calc R U . . .
H34C H 0.5987 0.3060 -0.2673 0.093 Uiso 1 1 calc R U . . .
C35 C 0.6204(3) 0.4935(4) -0.2404(2) 0.0628(17) Uani 1 1 d . . . . .
H35A H 0.6605 0.4665 -0.2514 0.094 Uiso 1 1 calc R U . . .
H35B H 0.6388 0.5433 -0.2111 0.094 Uiso 1 1 calc R U . . .
H35C H 0.5848 0.5213 -0.2747 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6050(3) 0.2305(4) -0.0347(2) 0.0442(14) Uani 1 1 d . . . . .
H36 H 0.6418 0.2133 0.0031 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5717(3) 0.1381(4) -0.0638(2) 0.0600(16) Uani 1 1 d . . . . .
H37A H 0.5379 0.1521 -0.1024 0.090 Uiso 1 1 calc R U . . .
H37B H 0.5457 0.1068 -0.0403 0.090 Uiso 1 1 calc R U . . .
H37C H 0.6099 0.0957 -0.0675 0.090 Uiso 1 1 calc R U . . .
C38 C 0.5483(3) 0.2931(4) -0.0212(2) 0.0556(16) Uani 1 1 d . . . . .
H38A H 0.5703 0.3539 -0.0049 0.083 Uiso 1 1 calc R U . . .
H38B H 0.5300 0.2605 0.0069 0.083 Uiso 1 1 calc R U . . .
H38C H 0.5084 0.3049 -0.0570 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7150(2) 0.2792(3) 0.12001(18) 0.0304(11) Uani 1 1 d . . . . .
C40 C 0.7010(3) 0.3787(3) 0.11127(19) 0.0353(12) Uani 1 1 d . . . . .
C41 C 0.6388(3) 0.4162(3) 0.1195(2) 0.0405(13) Uani 1 1 d . . . . .
H41 H 0.6306 0.4829 0.1147 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5882(3) 0.3613(4) 0.1344(2) 0.0399(13) Uani 1 1 d . . . . .
C43 C 0.6030(3) 0.2647(3) 0.1410(2) 0.0387(13) Uani 1 1 d . . . . .
H43 H 0.5688 0.2247 0.1501 0.046 Uiso 1 1 calc R U . . .
C44 C 0.6639(2) 0.2232(3) 0.13533(19) 0.0339(12) Uani 1 1 d . . . . .
C45 C 0.7487(2) 0.4479(3) 0.0921(2) 0.0377(12) Uani 1 1 d . . . . .
H45 H 0.7866 0.4094 0.0827 0.045 Uiso 1 1 calc R U . . .
C46 C 0.7059(3) 0.5020(4) 0.0362(2) 0.0517(15) Uani 1 1 d . . . . .
H46A H 0.6860 0.4562 0.0047 0.077 Uiso 1 1 calc R U . . .
H46B H 0.7382 0.5463 0.0253 0.077 Uiso 1 1 calc R U . . .
H46C H 0.6664 0.5379 0.0432 0.077 Uiso 1 1 calc R U . . .
C47 C 0.7877(3) 0.5187(4) 0.1397(2) 0.0549(16) Uani 1 1 d . . . . .
H47A H 0.7520 0.5575 0.1502 0.082 Uiso 1 1 calc R U . . .
H47B H 0.8187 0.5603 0.1255 0.082 Uiso 1 1 calc R U . . .
H47C H 0.8173 0.4836 0.1738 0.082 Uiso 1 1 calc R U . . .
C48 C 0.5202(3) 0.4077(4) 0.1386(2) 0.0528(15) Uani 1 1 d . . . . .
H48 H 0.5345 0.4674 0.1620 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4702(3) 0.4358(5) 0.0787(3) 0.096(2) Uani 1 1 d . . . . .
H49A H 0.4959 0.4783 0.0600 0.145 Uiso 1 1 calc R U . . .
H49B H 0.4277 0.4688 0.0825 0.145 Uiso 1 1 calc R U . . .
H49C H 0.4548 0.3784 0.0550 0.145 Uiso 1 1 calc R U . . .
C50 C 0.4771(3) 0.3461(4) 0.1676(3) 0.076(2) Uani 1 1 d . . . . .
H50A H 0.4605 0.2883 0.1446 0.115 Uiso 1 1 calc R U . . .
H50B H 0.4353 0.3821 0.1704 0.115 Uiso 1 1 calc R U . . .
H50C H 0.5079 0.3283 0.2066 0.115 Uiso 1 1 calc R U . . .
C51 C 0.6724(3) 0.1157(4) 0.1460(2) 0.0442(14) Uani 1 1 d . . . . .
H51 H 0.7202 0.0966 0.1426 0.053 Uiso 1 1 calc R U . . .
C52 C 0.6145(3) 0.0602(4) 0.1009(2) 0.0633(17) Uani 1 1 d . . . . .
H52A H 0.6201 -0.0081 0.1100 0.095 Uiso 1 1 calc R U . . .
H52B H 0.6191 0.0713 0.0625 0.095 Uiso 1 1 calc R U . . .
H52C H 0.5668 0.0814 0.1011 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6719(3) 0.0881(4) 0.2063(2) 0.0660(18) Uani 1 1 d . . . . .
H53A H 0.7103 0.1225 0.2354 0.099 Uiso 1 1 calc R U . . .
H53B H 0.6799 0.0193 0.2118 0.099 Uiso 1 1 calc R U . . .
H53C H 0.6251 0.1048 0.2104 0.099 Uiso 1 1 calc R U . . .
C54 C 0.8814(2) 0.3026(3) 0.1631(2) 0.0340(12) Uani 1 1 d . . . . .
C55 C 0.9367(2) 0.3507(4) 0.1477(2) 0.0406(13) Uani 1 1 d . . . . .
C56 C 0.9858(3) 0.4071(4) 0.1893(2) 0.0463(14) Uani 1 1 d . . . . .
H56 H 1.0218 0.4403 0.1783 0.056 Uiso 1 1 calc R U . . .
C57 C 0.9849(3) 0.4170(4) 0.2454(2) 0.0443(14) Uani 1 1 d . . . . .
C58 C 0.9346(3) 0.3651(3) 0.2608(2) 0.0428(13) Uani 1 1 d . . . . .
H58 H 0.9346 0.3685 0.2998 0.051 Uiso 1 1 calc R U . . .
C59 C 0.8828(2) 0.3067(3) 0.2218(2) 0.0353(12) Uani 1 1 d . . . . .
C60 C 0.9454(3) 0.3381(4) 0.0879(2) 0.0487(15) Uani 1 1 d . . . . .
H60 H 0.8960 0.3417 0.0588 0.058 Uiso 1 1 calc R U . . .
C61 C 0.9753(3) 0.2394(4) 0.0824(2) 0.0612(17) Uani 1 1 d . . . . .
H61A H 0.9752 0.2297 0.0425 0.092 Uiso 1 1 calc R U . . .
H61B H 0.9451 0.1907 0.0922 0.092 Uiso 1 1 calc R U . . .
H61C H 1.0248 0.2344 0.1090 0.092 Uiso 1 1 calc R U . . .
C62 C 0.9906(3) 0.4140(4) 0.0719(2) 0.072(2) Uani 1 1 d . . . . .
H62A H 0.9707 0.4771 0.0751 0.109 Uiso 1 1 calc R U . . .
H62B H 0.9902 0.4039 0.0319 0.109 Uiso 1 1 calc R U . . .
H62C H 1.0404 0.4102 0.0982 0.109 Uiso 1 1 calc R U . . .
C63 C 1.0394(3) 0.4804(4) 0.2891(2) 0.0580(16) Uani 1 1 d . . . . .
H63 H 1.0278 0.4777 0.3262 0.070 Uiso 1 1 calc R U . . .
C64 C 1.1157(3) 0.4447(5) 0.3017(3) 0.080(2) Uani 1 1 d . . . . .
H64A H 1.1294 0.4482 0.2663 0.121 Uiso 1 1 calc R U . . .
H64B H 1.1188 0.3784 0.3150 0.121 Uiso 1 1 calc R U . . .
H64C H 1.1486 0.4843 0.3319 0.121 Uiso 1 1 calc R U . . .
C65 C 1.0331(3) 0.5833(4) 0.2698(3) 0.088(2) Uani 1 1 d . . . . .
H65A H 1.0500 0.5898 0.2361 0.132 Uiso 1 1 calc R U . . .
H65B H 1.0627 0.6234 0.3015 0.132 Uiso 1 1 calc R U . . .
H65C H 0.9826 0.6036 0.2592 0.132 Uiso 1 1 calc R U . . .
C66 C 0.8336(2) 0.2482(3) 0.2461(2) 0.0386(13) Uani 1 1 d . . . . .
H66 H 0.8004 0.2106 0.2135 0.046 Uiso 1 1 calc R U . . .
C67 C 0.7874(3) 0.3108(4) 0.2717(2) 0.0528(15) Uani 1 1 d . . . . .
H67A H 0.8188 0.3482 0.3040 0.079 Uiso 1 1 calc R U . . .
H67B H 0.7557 0.2703 0.2859 0.079 Uiso 1 1 calc R U . . .
H67C H 0.7580 0.3540 0.2418 0.079 Uiso 1 1 calc R U . . .
C68 C 0.8780(3) 0.1773(4) 0.2919(2) 0.0570(16) Uani 1 1 d . . . . .
H68A H 0.9051 0.1349 0.2743 0.085 Uiso 1 1 calc R U . . .
H68B H 0.8455 0.1394 0.3066 0.085 Uiso 1 1 calc R U . . .
H68C H 0.9118 0.2125 0.3239 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C9 1.880(5) . ?
Si1 C2 1.880(5) . ?
Si1 Si2 2.188(2) . ?
Si2 C24 1.899(5) . ?
Si2 Si3 2.365(2) . ?
Si3 C1 1.884(5) . ?
Si3 C39 1.917(5) . ?
Si3 C54 1.925(5) . ?
C1 C2 1.364(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.489(6) . ?
C3 C8 1.391(7) . ?
C3 C4 1.400(7) . ?
C4 C5 1.395(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.405(6) . ?
C9 C14 1.421(6) . ?
C10 C11 1.377(6) . ?
C10 C15 1.522(7) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 C18 1.522(7) . ?
C13 C14 1.398(7) . ?
C13 H13 0.9500 . ?
C14 C21 1.520(7) . ?
C15 C17 1.480(8) . ?
C15 C16 1.546(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.498(6) . ?
C18 C20B 1.510(10) . ?
C18 C20A 1.517(7) . ?
C18 H18A 1.0000 . ?
C18 H18B 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C23 1.522(8) . ?
C21 C22 1.546(8) . ?
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 C29 1.418(6) . ?
C24 C25 1.422(6) . ?
C25 C26 1.388(6) . ?
C25 C30 1.530(6) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 C33 1.526(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C36 1.522(6) . ?
C30 C32 1.521(7) . ?
C30 C31 1.536(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.505(6) . ?
C33 C35 1.522(7) . ?
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 1.519(6) . ?
C36 C38 1.527(7) . ?
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 C44 1.410(6) . ?
C39 C40 1.424(6) . ?
C40 C41 1.397(6) . ?
C40 C45 1.517(6) . ?
C41 C42 1.388(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(6) . ?
C42 C48 1.512(7) . ?
C43 C44 1.371(6) . ?
C43 H43 0.9500 . ?
C44 C51 1.529(7) . ?
C45 C47 1.531(6) . ?
C45 C46 1.549(6) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.526(8) . ?
C48 C50 1.527(7) . ?
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 . ?
C51 C52 1.515(7) . ?
C51 C53 1.521(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 C59 1.419(6) . ?
C54 C55 1.422(6) . ?
C55 C56 1.397(6) . ?
C55 C60 1.527(7) . ?
C56 C57 1.379(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(7) . ?
C57 C63 1.526(7) . ?
C58 C59 1.408(6) . ?
C58 H58 0.9500 . ?
C59 C66 1.520(6) . ?
C60 C62 1.512(7) . ?
C60 C61 1.524(7) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.509(7) . ?
C63 C65 1.511(7) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.528(6) . ?
C66 C68 1.538(6) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?

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
_geom_angle_publ_flag
C9 Si1 C2 116.8(2) . . ?
C9 Si1 Si2 135.70(17) . . ?
C2 Si1 Si2 104.51(17) . . ?
C24 Si2 Si1 122.21(15) . . ?
C24 Si2 Si3 131.02(16) . . ?
Si1 Si2 Si3 92.09(7) . . ?
C1 Si3 C39 120.1(2) . . ?
C1 Si3 C54 101.5(2) . . ?
C39 Si3 C54 107.5(2) . . ?
C1 Si3 Si2 96.93(16) . . ?
C39 Si3 Si2 106.85(14) . . ?
C54 Si3 Si2 124.73(16) . . ?
C2 C1 Si3 125.7(4) . . ?
C2 C1 H1 117.2 . . ?
Si3 C1 H1 117.2 . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 Si1 115.4(3) . . ?
C3 C2 Si1 122.6(4) . . ?
C8 C3 C4 118.4(5) . . ?
C8 C3 C2 120.9(5) . . ?
C4 C3 C2 120.7(5) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.3(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 121.6(6) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C10 C9 C14 118.4(5) . . ?
C10 C9 Si1 121.8(4) . . ?
C14 C9 Si1 119.7(4) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 C15 118.6(5) . . ?
C9 C10 C15 121.5(5) . . ?
C12 C11 C10 122.8(5) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 118.0(5) . . ?
C11 C12 C18 121.8(5) . . ?
C13 C12 C18 120.2(5) . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 118.8(5) . . ?
C13 C14 C21 118.5(5) . . ?
C9 C14 C21 122.6(5) . . ?
C17 C15 C10 111.4(5) . . ?
C17 C15 C16 110.9(5) . . ?
C10 C15 C16 113.4(5) . . ?
C17 C15 H15 106.9 . . ?
C10 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
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 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20B 132(2) . . ?
C19 C18 C20A 105.8(8) . . ?
C19 C18 C12 112.9(4) . . ?
C20B C18 C12 108.7(18) . . ?
C20A C18 C12 111.8(6) . . ?
C19 C18 H18A 108.7 . . ?
C20A C18 H18A 108.7 . . ?
C12 C18 H18A 108.7 . . ?
C19 C18 H18B 98.2 . . ?
C20B C18 H18B 98.2 . . ?
C12 C18 H18B 98.2 . . ?
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 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C23 C21 C14 112.4(5) . . ?
C23 C21 C22 109.6(5) . . ?
C14 C21 C22 111.1(5) . . ?
C23 C21 H21 107.8 . . ?
C14 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
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 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.8(4) . . ?
C29 C24 Si2 122.2(3) . . ?
C25 C24 Si2 119.7(4) . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 C30 117.3(4) . . ?
C24 C25 C30 121.9(4) . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.8(5) . . ?
C26 C27 C33 122.3(5) . . ?
C28 C27 C33 119.9(5) . . ?
C29 C28 C27 123.3(5) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C28 C29 C24 118.8(4) . . ?
C28 C29 C36 118.4(4) . . ?
C24 C29 C36 122.7(4) . . ?
C32 C30 C25 108.2(4) . . ?
C32 C30 C31 110.1(5) . . ?
C25 C30 C31 114.7(4) . . ?
C32 C30 H30 107.9 . . ?
C25 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
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 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 110.7(4) . . ?
C34 C33 C27 109.7(4) . . ?
C35 C33 C27 113.9(4) . . ?
C34 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C27 C33 H33 107.4 . . ?
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 C29 110.2(4) . . ?
C37 C36 C38 111.0(4) . . ?
C29 C36 C38 113.2(4) . . ?
C37 C36 H36 107.4 . . ?
C29 C36 H36 107.4 . . ?
C38 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
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 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.8(4) . . ?
C44 C39 Si3 125.4(4) . . ?
C40 C39 Si3 116.8(3) . . ?
C41 C40 C39 118.7(4) . . ?
C41 C40 C45 116.8(4) . . ?
C39 C40 C45 124.4(4) . . ?
C42 C41 C40 123.7(5) . . ?
C42 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
C43 C42 C41 115.7(5) . . ?
C43 C42 C48 124.6(5) . . ?
C41 C42 C48 119.6(5) . . ?
C44 C43 C42 124.0(5) . . ?
C44 C43 H43 118.0 . . ?
C42 C43 H43 118.0 . . ?
C43 C44 C39 120.1(5) . . ?
C43 C44 C51 116.9(4) . . ?
C39 C44 C51 123.0(4) . . ?
C40 C45 C47 112.8(4) . . ?
C40 C45 C46 111.8(4) . . ?
C47 C45 C46 110.3(4) . . ?
C40 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 C49 110.7(5) . . ?
C42 C48 C50 114.5(5) . . ?
C49 C48 C50 108.0(5) . . ?
C42 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
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 . . ?
C52 C51 C53 109.5(4) . . ?
C52 C51 C44 111.6(4) . . ?
C53 C51 C44 112.3(4) . . ?
C52 C51 H51 107.8 . . ?
C53 C51 H51 107.8 . . ?
C44 C51 H51 107.8 . . ?
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 109.5 . . ?
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 . . ?
C59 C54 C55 118.2(4) . . ?
C59 C54 Si3 116.5(4) . . ?
C55 C54 Si3 125.3(4) . . ?
C56 C55 C54 118.8(5) . . ?
C56 C55 C60 119.8(5) . . ?
C54 C55 C60 121.4(4) . . ?
C57 C56 C55 123.5(5) . . ?
C57 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C58 C57 C56 117.0(5) . . ?
C58 C57 C63 121.5(5) . . ?
C56 C57 C63 121.5(5) . . ?
C57 C58 C59 123.3(5) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C54 118.8(5) . . ?
C58 C59 C66 117.3(4) . . ?
C54 C59 C66 123.8(4) . . ?
C62 C60 C61 110.1(5) . . ?
C62 C60 C55 114.6(5) . . ?
C61 C60 C55 110.5(4) . . ?
C62 C60 H60 107.1 . . ?
C61 C60 H60 107.1 . . ?
C55 C60 H60 107.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 110.9(5) . . ?
C64 C63 C57 111.9(5) . . ?
C65 C63 C57 111.7(5) . . ?
C64 C63 H63 107.4 . . ?
C65 C63 H63 107.4 . . ?
C57 C63 H63 107.4 . . ?
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 . . ?
C59 C66 C67 112.3(4) . . ?
C59 C66 C68 110.5(4) . . ?
C67 C66 C68 110.2(4) . . ?
C59 C66 H66 107.9 . . ?
C67 C66 H66 107.9 . . ?
C68 C66 H66 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh3843b
_database_code_depnum_ccdc_archive 'CCDC 1835096'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C130 H190 Si6, C5 H12'
_chemical_formula_sum            'C135 H202 Si6'
_chemical_formula_weight         1993.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   40.86(3)
_cell_length_b                   14.207(9)
_cell_length_c                   23.479(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                90
_cell_volume                     13542(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    224(2)
_cell_measurement_reflns_used    8698
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.41

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_F_000             4384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7456
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      224(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59910
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.003
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13830
_reflns_number_gt                9322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13830
_refine_ls_number_parameters     788
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2478
_refine_ls_wR_factor_gt          0.2357
_refine_ls_goodness_of_fit_ref   1.739
_refine_ls_restrained_S_all      1.743
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.006

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 . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 ?

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
_geom_angle_publ_flag
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) . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sh3605a
_database_code_depnum_ccdc_archive 'CCDC 1835095'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H102 Si3'
_chemical_formula_sum            'C74 H102 Si3'
_chemical_formula_weight         1075.82

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.411(4)
_cell_length_b                   20.736(5)
_cell_length_c                   22.030(5)
_cell_angle_alpha                110.122(5)
_cell_angle_beta                 100.632(10)
_cell_angle_gamma                100.340(10)
_cell_volume                     7488(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    1218
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      15.63

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105345
_diffrn_reflns_av_unetI/netI     0.2542
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.021
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             29453
_reflns_number_gt                10188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29453
_refine_ls_number_parameters     1493
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.2929
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_ref         0.3637
_refine_ls_wR_factor_gt          0.3226
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_restrained_S_all      1.417
_refine_ls_shift/su_max          0.827
_refine_ls_shift/su_mean         0.018

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 0.28587(12) 0.73099(10) 0.37950(11) 0.0409(6) Uani 1 1 d . . . . .
Si2 Si 0.38122(13) 0.70046(11) 0.42765(10) 0.0455(6) Uani 1 1 d . . . . .
Si3 Si 0.31014(12) 0.66424(10) 0.49794(10) 0.0352(5) Uani 1 1 d . . . . .
C1 C 0.2012(4) 0.6899(3) 0.4024(4) 0.0396(19) Uani 1 1 d . . . . .
C2 C 0.2111(4) 0.6696(3) 0.4567(3) 0.0357(18) Uani 1 1 d . . . . .
C3 C 0.1242(4) 0.6791(4) 0.3594(4) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.0805(5) 0.7283(4) 0.3762(5) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.1009 0.7697 0.4164 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0100(6) 0.7188(5) 0.3370(5) 0.079(3) Uani 1 1 d . . . . .
H5 H -0.0181 0.7531 0.3499 0.094 Uiso 1 1 calc R U . . .
C6 C -0.0209(5) 0.6583(5) 0.2776(5) 0.069(3) Uani 1 1 d . . . . .
H6 H -0.0704 0.6508 0.2500 0.083 Uiso 1 1 calc R U . . .
C7 C 0.0214(6) 0.6091(5) 0.2594(5) 0.079(3) Uani 1 1 d . . . . .
H7 H 0.0015 0.5680 0.2188 0.095 Uiso 1 1 calc R U . . .
C8 C 0.0936(5) 0.6204(5) 0.3014(4) 0.065(3) Uani 1 1 d . . . . .
H8 H 0.1220 0.5862 0.2890 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1382(4) 0.6378(4) 0.4689(4) 0.0395(19) Uani 1 1 d . . . . .
C10 C 0.0982(5) 0.6808(4) 0.5035(4) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.1203 0.7307 0.5246 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0269(5) 0.6525(5) 0.5080(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.0013 0.6833 0.5334 0.073 Uiso 1 1 calc R U . . .
C12 C -0.0081(5) 0.5810(5) 0.4767(4) 0.059(2) Uani 1 1 d . . . . .
H12 H -0.0580 0.5622 0.4792 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0303(5) 0.5376(4) 0.4420(4) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.0070 0.4879 0.4197 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1029(5) 0.5652(4) 0.4389(4) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.1294 0.5337 0.4157 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2579(4) 0.7557(4) 0.3050(4) 0.0432(19) Uani 1 1 d . U . . .
C16 C 0.2460(4) 0.8234(4) 0.3141(4) 0.0432(19) Uani 1 1 d . U . . .
C17 C 0.2269(5) 0.8413(4) 0.2596(4) 0.053(2) Uani 1 1 d . U . . .
H17 H 0.2195 0.8872 0.2664 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2183(6) 0.7930(5) 0.1945(4) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.2272(5) 0.7265(4) 0.1862(4) 0.067(3) Uani 1 1 d . U . . .
H19 H 0.2193 0.6925 0.1421 0.081 Uiso 1 1 calc R U . . .
C20 C 0.2472(5) 0.7071(4) 0.2397(4) 0.049(2) Uani 1 1 d . U . . .
C21 C 0.2546(4) 0.8803(4) 0.3838(3) 0.0425(18) Uani 1 1 d . U . . .
H21 H 0.2665 0.8588 0.4175 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1809(4) 0.9024(4) 0.3891(4) 0.058(2) Uani 1 1 d . U . . .
H22A H 0.1877 0.9365 0.4348 0.087 Uiso 1 1 calc R U . . .
H22B H 0.1392 0.8604 0.3787 0.087 Uiso 1 1 calc R U . . .
H22C H 0.1683 0.9247 0.3573 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3200(4) 0.9449(4) 0.4018(4) 0.055(2) Uani 1 1 d . U . . .
H23A H 0.3081 0.9694 0.3718 0.083 Uiso 1 1 calc R U . . .
H23B H 0.3669 0.9299 0.3969 0.083 Uiso 1 1 calc R U . . .
H23C H 0.3276 0.9773 0.4483 0.083 Uiso 1 1 calc R U . . .
C24 C 0.1960(7) 0.8146(5) 0.1337(5) 0.095(3) Uani 1 1 d . U . . .
H24 H 0.1833 0.8614 0.1507 0.114 Uiso 1 1 calc R U . . .
C25 C 0.2666(7) 0.8256(7) 0.1084(6) 0.137(5) Uani 1 1 d . U . . .
H25A H 0.2844 0.7822 0.0970 0.205 Uiso 1 1 calc R U . . .
H25B H 0.3072 0.8653 0.1433 0.205 Uiso 1 1 calc R U . . .
H25C H 0.2539 0.8363 0.0683 0.205 Uiso 1 1 calc R U . . .
C26 C 0.1263(8) 0.7613(7) 0.0809(6) 0.145(5) Uani 1 1 d . U . . .
H26A H 0.1425 0.7297 0.0444 0.218 Uiso 1 1 calc R U . . .
H26B H 0.0934 0.7865 0.0633 0.218 Uiso 1 1 calc R U . . .
H26C H 0.0979 0.7331 0.1008 0.218 Uiso 1 1 calc R U . . .
C27 C 0.2572(5) 0.6328(4) 0.2263(4) 0.056(2) Uani 1 1 d . U . . .
H27 H 0.2528 0.6225 0.2668 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3370(5) 0.6306(5) 0.2184(5) 0.082(3) Uani 1 1 d . U . . .
H28A H 0.3444 0.6433 0.1806 0.124 Uiso 1 1 calc R U . . .
H28B H 0.3429 0.5824 0.2098 0.124 Uiso 1 1 calc R U . . .
H28C H 0.3752 0.6644 0.2596 0.124 Uiso 1 1 calc R U . . .
C29 C 0.1953(5) 0.5745(4) 0.1658(4) 0.077(3) Uani 1 1 d . U . . .
H29A H 0.2063 0.5751 0.1241 0.115 Uiso 1 1 calc R U . . .
H29B H 0.1450 0.5833 0.1673 0.115 Uiso 1 1 calc R U . . .
H29C H 0.1951 0.5279 0.1676 0.115 Uiso 1 1 calc R U . . .
C30 C 0.4875(4) 0.7407(4) 0.4461(3) 0.0405(18) Uani 1 1 d . U . . .
C31 C 0.5249(4) 0.8124(4) 0.4939(4) 0.0409(18) Uani 1 1 d . U . . .
C32 C 0.6001(4) 0.8419(4) 0.5010(4) 0.0455(19) Uani 1 1 d . U . . .
H32 H 0.6230 0.8893 0.5328 0.055 Uiso 1 1 calc R U . . .
C33 C 0.6450(4) 0.8065(4) 0.4643(4) 0.0455(19) Uani 1 1 d . U . . .
C34 C 0.6089(4) 0.7358(4) 0.4200(4) 0.047(2) Uani 1 1 d . U . . .
H34 H 0.6384 0.7087 0.3959 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5329(4) 0.7036(4) 0.4095(4) 0.0422(19) Uani 1 1 d . U . . .
C36 C 0.4812(5) 0.8566(4) 0.5380(4) 0.0473(19) Uani 1 1 d . U . . .
H36 H 0.4327 0.8235 0.5351 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4599(5) 0.9113(4) 0.5123(5) 0.069(3) Uani 1 1 d . U . . .
H37A H 0.5065 0.9435 0.5133 0.103 Uiso 1 1 calc R U . . .
H37B H 0.4319 0.9387 0.5408 0.103 Uiso 1 1 calc R U . . .
H37C H 0.4274 0.8873 0.4662 0.103 Uiso 1 1 calc R U . . .
C38 C 0.5269(5) 0.8925(4) 0.6113(4) 0.059(2) Uani 1 1 d . U . . .
H38A H 0.5684 0.9328 0.6170 0.088 Uiso 1 1 calc R U . . .
H38B H 0.5488 0.8582 0.6248 0.088 Uiso 1 1 calc R U . . .
H38C H 0.4932 0.9095 0.6392 0.088 Uiso 1 1 calc R U . . .
C39 C 0.7282(5) 0.8420(4) 0.4719(4) 0.056(2) Uani 1 1 d . U . . .
H39 H 0.7498 0.8050 0.4440 0.067 Uiso 1 1 calc R U . . .
C40 C 0.7769(5) 0.8702(5) 0.5441(4) 0.081(3) Uani 1 1 d . U . . .
H40A H 0.7641 0.9131 0.5709 0.121 Uiso 1 1 calc R U . . .
H40B H 0.8312 0.8819 0.5451 0.121 Uiso 1 1 calc R U . . .
H40C H 0.7667 0.8338 0.5626 0.121 Uiso 1 1 calc R U . . .
C41 C 0.7338(5) 0.9013(4) 0.4462(5) 0.076(3) Uani 1 1 d . U . . .
H41A H 0.7085 0.8814 0.3980 0.113 Uiso 1 1 calc R U . . .
H41B H 0.7878 0.9246 0.4540 0.113 Uiso 1 1 calc R U . . .
H41C H 0.7087 0.9362 0.4699 0.113 Uiso 1 1 calc R U . . .
C42 C 0.5010(4) 0.6267(4) 0.3591(4) 0.0459(19) Uani 1 1 d . U . . .
H42 H 0.4441 0.6139 0.3513 0.055 Uiso 1 1 calc R U . . .
C43 C 0.5330(5) 0.5770(4) 0.3884(4) 0.067(3) Uani 1 1 d . U . . .
H43A H 0.5169 0.5284 0.3542 0.100 Uiso 1 1 calc R U . . .
H43B H 0.5134 0.5778 0.4271 0.100 Uiso 1 1 calc R U . . .
H43C H 0.5890 0.5932 0.4028 0.100 Uiso 1 1 calc R U . . .
C44 C 0.5180(5) 0.6164(4) 0.2928(4) 0.064(2) Uani 1 1 d . U . . .
H44A H 0.5731 0.6222 0.2980 0.096 Uiso 1 1 calc R U . . .
H44B H 0.5022 0.6519 0.2771 0.096 Uiso 1 1 calc R U . . .
H44C H 0.4899 0.5685 0.2600 0.096 Uiso 1 1 calc R U . . .
C45 C 0.3702(4) 0.7272(3) 0.5862(3) 0.0363(17) Uani 1 1 d . U . . .
C46 C 0.3476(4) 0.7849(4) 0.6285(3) 0.0429(18) Uani 1 1 d . U . . .
C47 C 0.3961(5) 0.8266(4) 0.6937(4) 0.055(2) Uani 1 1 d . U . . .
H47 H 0.3819 0.8662 0.7213 0.066 Uiso 1 1 calc R U . . .
C48 C 0.4616(6) 0.8129(4) 0.7186(4) 0.063(2) Uani 1 1 d . U . . .
C49 C 0.4840(5) 0.7577(4) 0.6776(4) 0.056(2) Uani 1 1 d . U . . .
H49 H 0.5306 0.7481 0.6942 0.067 Uiso 1 1 calc R U . . .
C50 C 0.4393(4) 0.7149(4) 0.6116(4) 0.0426(18) Uani 1 1 d . U . . .
C51 C 0.2757(4) 0.8055(4) 0.6064(3) 0.0449(19) Uani 1 1 d . U . . .
H51 H 0.2429 0.7647 0.5647 0.054 Uiso 1 1 calc R U . . .
C52 C 0.2285(5) 0.8181(4) 0.6578(4) 0.069(3) Uani 1 1 d . U . . .
H52A H 0.2215 0.7780 0.6720 0.104 Uiso 1 1 calc R U . . .
H52B H 0.1784 0.8221 0.6374 0.104 Uiso 1 1 calc R U . . .
H52C H 0.2555 0.8622 0.6968 0.104 Uiso 1 1 calc R U . . .
C53 C 0.2930(5) 0.8701(4) 0.5884(4) 0.065(2) Uani 1 1 d . U . . .
H53A H 0.3320 0.9089 0.6257 0.098 Uiso 1 1 calc R U . . .
H53B H 0.2461 0.8854 0.5796 0.098 Uiso 1 1 calc R U . . .
H53C H 0.3119 0.8576 0.5482 0.098 Uiso 1 1 calc R U . . .
C54A C 0.5100(14) 0.8616(7) 0.7859(9) 0.093(4) Uani 0.676(17) 1 d D U P A 1
H54A H 0.4662 0.8733 0.8043 0.112 Uiso 0.676(17) 1 calc R U P A 1
C55A C 0.5352(12) 0.8280(8) 0.8321(7) 0.100(5) Uani 0.676(17) 1 d D U P A 1
H55A H 0.5669 0.8648 0.8751 0.149 Uiso 0.676(17) 1 calc R U P A 1
H55B H 0.4903 0.8011 0.8391 0.149 Uiso 0.676(17) 1 calc R U P A 1
H55C H 0.5653 0.7956 0.8127 0.149 Uiso 0.676(17) 1 calc R U P A 1
C56A C 0.5449(12) 0.9357(7) 0.7944(8) 0.091(4) Uani 0.676(17) 1 d D U P A 1
H56A H 0.5789 0.9619 0.8397 0.136 Uiso 0.676(17) 1 calc R U P A 1
H56B H 0.5043 0.9592 0.7874 0.136 Uiso 0.676(17) 1 calc R U P A 1
H56C H 0.5744 0.9347 0.7615 0.136 Uiso 0.676(17) 1 calc R U P A 1
C54B C 0.530(3) 0.8594(15) 0.7928(18) 0.095(4) Uani 0.324(17) 1 d D U P A 2
H54B H 0.5832 0.8545 0.8003 0.114 Uiso 0.324(17) 1 calc R U P A 2
C55B C 0.482(2) 0.8553(16) 0.8394(13) 0.098(5) Uani 0.324(17) 1 d D U P A 2
H55D H 0.4751 0.8087 0.8425 0.147 Uiso 0.324(17) 1 calc R U P A 2
H55E H 0.5073 0.8928 0.8839 0.147 Uiso 0.324(17) 1 calc R U P A 2
H55F H 0.4317 0.8618 0.8227 0.147 Uiso 0.324(17) 1 calc R U P A 2
C56B C 0.511(2) 0.9291(14) 0.8166(17) 0.101(5) Uani 0.324(17) 1 d D U P A 2
H56D H 0.5509 0.9625 0.8568 0.151 Uiso 0.324(17) 1 calc R U P A 2
H56E H 0.4614 0.9228 0.8274 0.151 Uiso 0.324(17) 1 calc R U P A 2
H56F H 0.5079 0.9479 0.7813 0.151 Uiso 0.324(17) 1 calc R U P A 2
C57 C 0.4735(4) 0.6569(4) 0.5721(4) 0.049(2) Uani 1 1 d . U . . .
H57 H 0.4444 0.6391 0.5239 0.059 Uiso 1 1 calc R U . . .
C58 C 0.4625(5) 0.5926(4) 0.5926(4) 0.061(2) Uani 1 1 d . U . . .
H58A H 0.4839 0.5564 0.5654 0.091 Uiso 1 1 calc R U . . .
H58B H 0.4077 0.5724 0.5853 0.091 Uiso 1 1 calc R U . . .
H58C H 0.4889 0.6081 0.6401 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5574(4) 0.6835(4) 0.5757(4) 0.057(2) Uani 1 1 d . U . . .
H59A H 0.5646 0.7264 0.5656 0.086 Uiso 1 1 calc R U . . .
H59B H 0.5726 0.6465 0.5430 0.086 Uiso 1 1 calc R U . . .
H59C H 0.5889 0.6949 0.6209 0.086 Uiso 1 1 calc R U . . .
C60 C 0.2844(4) 0.5695(3) 0.4969(3) 0.0394(18) Uani 1 1 d . U . . .
C61 C 0.2564(4) 0.5585(4) 0.5493(4) 0.0407(18) Uani 1 1 d . U . . .
C62 C 0.2406(4) 0.4910(4) 0.5522(4) 0.055(2) Uani 1 1 d . U . . .
H62 H 0.2224 0.4852 0.5881 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2510(5) 0.4325(4) 0.5033(5) 0.058(2) Uani 1 1 d . U . . .
C64 C 0.2766(4) 0.4426(4) 0.4507(4) 0.055(2) Uani 1 1 d . U . . .
H64 H 0.2835 0.4028 0.4169 0.066 Uiso 1 1 calc R U . . .
C65 C 0.2924(4) 0.5088(4) 0.4456(4) 0.0419(18) Uani 1 1 d . U . . .
C66 C 0.2420(4) 0.6169(4) 0.6071(4) 0.0477(19) Uani 1 1 d . U . . .
H66 H 0.2476 0.6608 0.5971 0.057 Uiso 1 1 calc R U . . .
C67 C 0.3012(5) 0.6346(4) 0.6739(4) 0.066(2) Uani 1 1 d . U . . .
H67A H 0.3019 0.5908 0.6814 0.099 Uiso 1 1 calc R U . . .
H67B H 0.2870 0.6679 0.7108 0.099 Uiso 1 1 calc R U . . .
H67C H 0.3521 0.6564 0.6720 0.099 Uiso 1 1 calc R U . . .
C68 C 0.1618(5) 0.5968(4) 0.6148(4) 0.059(2) Uani 1 1 d . U . . .
H68A H 0.1241 0.5850 0.5723 0.089 Uiso 1 1 calc R U . . .
H68B H 0.1536 0.6370 0.6500 0.089 Uiso 1 1 calc R U . . .
H68C H 0.1559 0.5554 0.6272 0.089 Uiso 1 1 calc R U . . .
C69 C 0.2357(5) 0.3586(4) 0.5060(5) 0.077(3) Uani 1 1 d . U . . .
H69 H 0.2816 0.3401 0.5005 0.092 Uiso 1 1 calc R U . . .
C70 C 0.2196(6) 0.3580(5) 0.5721(6) 0.099(3) Uani 1 1 d . U . . .
H70A H 0.2657 0.3850 0.6092 0.149 Uiso 1 1 calc R U . . .
H70B H 0.2055 0.3087 0.5687 0.149 Uiso 1 1 calc R U . . .
H70C H 0.1775 0.3797 0.5803 0.149 Uiso 1 1 calc R U . . .
C71 C 0.1659(6) 0.3095(5) 0.4428(6) 0.103(3) Uani 1 1 d . U . . .
H71A H 0.1246 0.3333 0.4413 0.155 Uiso 1 1 calc R U . . .
H71B H 0.1472 0.2640 0.4463 0.155 Uiso 1 1 calc R U . . .
H71C H 0.1829 0.3010 0.4017 0.155 Uiso 1 1 calc R U . . .
C72 C 0.3132(5) 0.5117(4) 0.3832(4) 0.052(2) Uani 1 1 d . U . . .
H72 H 0.3485 0.5600 0.3969 0.062 Uiso 1 1 calc R U . . .
C73 C 0.3557(6) 0.4580(5) 0.3519(4) 0.083(3) Uani 1 1 d . U . . .
H73A H 0.3220 0.4098 0.3348 0.124 Uiso 1 1 calc R U . . .
H73B H 0.4012 0.4625 0.3858 0.124 Uiso 1 1 calc R U . . .
H73C H 0.3714 0.4672 0.3148 0.124 Uiso 1 1 calc R U . . .
C74 C 0.2440(5) 0.5069(5) 0.3322(4) 0.077(3) Uani 1 1 d . U . . .
H74A H 0.2066 0.4610 0.3185 0.115 Uiso 1 1 calc R U . . .
H74B H 0.2591 0.5108 0.2929 0.115 Uiso 1 1 calc R U . . .
H74C H 0.2210 0.5456 0.3517 0.115 Uiso 1 1 calc R U . . .
Si4 Si 0.72336(13) 0.84344(11) -0.00934(11) 0.0454(6) Uani 1 1 d . . . . .
Si5 Si 0.62928(13) 0.76015(10) -0.01276(10) 0.0423(6) Uani 1 1 d . . . . .
Si6 Si 0.69547(12) 0.75827(10) 0.09124(10) 0.0359(5) Uani 1 1 d . . . . .
C75 C 0.8055(4) 0.8441(4) 0.0541(4) 0.0410(19) Uani 1 1 d . . . . .
C76 C 0.7968(4) 0.8129(4) 0.0986(4) 0.0402(19) Uani 1 1 d . . . . .
C77 C 0.8851(5) 0.8812(5) 0.0551(4) 0.054(2) Uani 1 1 d . . . . .
C78 C 0.9159(5) 0.9542(5) 0.0905(5) 0.065(3) Uani 1 1 d . . . . .
H78 H 0.8873 0.9802 0.1170 0.079 Uiso 1 1 calc R U . . .
C79 C 0.9834(7) 0.9896(7) 0.0894(6) 0.092(4) Uani 1 1 d . . . . .
H79 H 1.0016 1.0397 0.1136 0.110 Uiso 1 1 calc R U . . .
C80 C 1.0270(7) 0.9518(8) 0.0518(7) 0.110(5) Uani 1 1 d . . . . .
H80 H 1.0760 0.9760 0.0519 0.132 Uiso 1 1 calc R U . . .
C81 C 0.9984(7) 0.8779(8) 0.0139(6) 0.103(4) Uani 1 1 d . . . . .
H81 H 1.0262 0.8523 -0.0136 0.124 Uiso 1 1 calc R U . . .
C82 C 0.9268(6) 0.8428(6) 0.0180(5) 0.078(3) Uani 1 1 d . . . . .
H82 H 0.9077 0.7927 -0.0050 0.093 Uiso 1 1 calc R U . . .
C83 C 0.8679(4) 0.8116(4) 0.1449(4) 0.043(2) Uani 1 1 d . . . . .
C84 C 0.8969(5) 0.7521(4) 0.1302(4) 0.051(2) Uani 1 1 d . . . . .
H84 H 0.8685 0.7093 0.0933 0.062 Uiso 1 1 calc R U . . .
C85 C 0.9657(5) 0.7546(5) 0.1683(5) 0.062(2) Uani 1 1 d . . . . .
H85 H 0.9832 0.7126 0.1580 0.075 Uiso 1 1 calc R U . . .
C86 C 1.0089(6) 0.8132(6) 0.2188(5) 0.076(3) Uani 1 1 d . . . . .
H86 H 1.0574 0.8138 0.2431 0.091 Uiso 1 1 calc R U . . .
C87 C 0.9827(5) 0.8733(5) 0.2358(5) 0.069(3) Uani 1 1 d . . . . .
H87 H 1.0121 0.9151 0.2734 0.082 Uiso 1 1 calc R U . . .
C88 C 0.9136(5) 0.8728(4) 0.1982(4) 0.058(2) Uani 1 1 d . . . . .
H88 H 0.8971 0.9152 0.2090 0.069 Uiso 1 1 calc R U . . .
C89 C 0.7501(4) 0.8826(4) -0.0706(4) 0.0431(19) Uani 1 1 d . U . . .
C90 C 0.7682(5) 0.8384(4) -0.1289(4) 0.049(2) Uani 1 1 d . U . . .
C91 C 0.7811(5) 0.8652(4) -0.1765(4) 0.063(2) Uani 1 1 d . U . . .
H91 H 0.7901 0.8347 -0.2162 0.076 Uiso 1 1 calc R U . . .
C92 C 0.7817(6) 0.9346(4) -0.1691(4) 0.067(3) Uani 1 1 d . U . . .
C93 C 0.7676(5) 0.9776(4) -0.1104(4) 0.060(2) Uani 1 1 d . U . . .
H93 H 0.7683 1.0255 -0.1039 0.072 Uiso 1 1 calc R U . . .
C94 C 0.7524(4) 0.9540(4) -0.0610(3) 0.0408(18) Uani 1 1 d . U . . .
C95 C 0.7669(6) 0.7622(4) -0.1419(5) 0.070(2) Uani 1 1 d . U . . .
H95 H 0.7708 0.7559 -0.0985 0.084 Uiso 1 1 calc R U . . .
C96 C 0.6920(6) 0.7133(4) -0.1904(5) 0.102(3) Uani 1 1 d . U . . .
H96A H 0.6493 0.7279 -0.1738 0.152 Uiso 1 1 calc R U . . .
H96B H 0.6896 0.6643 -0.1947 0.152 Uiso 1 1 calc R U . . .
H96C H 0.6886 0.7159 -0.2344 0.152 Uiso 1 1 calc R U . . .
C97 C 0.8342(7) 0.7404(5) -0.1689(5) 0.105(4) Uani 1 1 d . U . . .
H97A H 0.8274 0.7394 -0.2145 0.158 Uiso 1 1 calc R U . . .
H97B H 0.8354 0.6931 -0.1698 0.158 Uiso 1 1 calc R U . . .
H97C H 0.8824 0.7750 -0.1397 0.158 Uiso 1 1 calc R U . . .
C98 C 0.7942(8) 0.9644(5) -0.2216(5) 0.102(4) Uani 1 1 d . U . . .
H98 H 0.8051 1.0173 -0.1996 0.122 Uiso 1 1 calc R U . . .
C99 C 0.7257(9) 0.9399(9) -0.2762(7) 0.183(7) Uani 1 1 d . U . . .
H99A H 0.7075 0.8879 -0.2932 0.275 Uiso 1 1 calc R U . . .
H99B H 0.7370 0.9540 -0.3123 0.275 Uiso 1 1 calc R U . . .
H99C H 0.6859 0.9612 -0.2601 0.275 Uiso 1 1 calc R U . . .
C100 C 0.8617(8) 0.9482(8) -0.2455(6) 0.155(5) Uani 1 1 d . U . . .
H10A H 0.8498 0.8974 -0.2735 0.233 Uiso 1 1 calc R U . . .
H10B H 0.9054 0.9606 -0.2069 0.233 Uiso 1 1 calc R U . . .
H10C H 0.8745 0.9761 -0.2719 0.233 Uiso 1 1 calc R U . . .
C101 C 0.7410(4) 1.0053(4) 0.0014(4) 0.0443(19) Uani 1 1 d . U . . .
H101 H 0.7297 0.9792 0.0306 0.053 Uiso 1 1 calc R U . . .
C102 C 0.6727(4) 1.0359(4) -0.0147(4) 0.057(2) Uani 1 1 d . U . . .
H10D H 0.6859 1.0680 -0.0371 0.086 Uiso 1 1 calc R U . . .
H10E H 0.6610 1.0623 0.0271 0.086 Uiso 1 1 calc R U . . .
H10F H 0.6278 0.9969 -0.0441 0.086 Uiso 1 1 calc R U . . .
C103 C 0.8120(4) 1.0662(4) 0.0403(4) 0.058(2) Uani 1 1 d . U . . .
H10G H 0.8555 1.0472 0.0510 0.087 Uiso 1 1 calc R U . . .
H10H H 0.8036 1.0972 0.0819 0.087 Uiso 1 1 calc R U . . .
H10I H 0.8229 1.0936 0.0131 0.087 Uiso 1 1 calc R U . . .
C104 C 0.5232(4) 0.7484(3) -0.0468(3) 0.0394(18) Uani 1 1 d . U . . .
C105 C 0.4852(4) 0.7997(3) -0.0164(3) 0.0384(17) Uani 1 1 d . U . . .
C106 C 0.4097(4) 0.7916(4) -0.0467(4) 0.046(2) Uani 1 1 d . U . . .
H106 H 0.3856 0.8271 -0.0264 0.056 Uiso 1 1 calc R U . . .
C107 C 0.3666(4) 0.7336(4) -0.1059(4) 0.0462(19) Uani 1 1 d . U . . .
C108 C 0.4034(5) 0.6834(4) -0.1318(4) 0.0463(19) Uani 1 1 d . U . . .
H108 H 0.3752 0.6425 -0.1708 0.056 Uiso 1 1 calc R U . . .
C109 C 0.4797(4) 0.6882(4) -0.1048(3) 0.0418(18) Uani 1 1 d . U . . .
C110 C 0.5253(4) 0.8661(3) 0.0473(4) 0.0442(19) Uani 1 1 d . U . . .
H110 H 0.5734 0.8577 0.0690 0.053 Uiso 1 1 calc R U . . .
C111 C 0.4770(4) 0.8788(4) 0.0974(4) 0.053(2) Uani 1 1 d . U . . .
H11A H 0.4350 0.8973 0.0820 0.079 Uiso 1 1 calc R U . . .
H11B H 0.5091 0.9134 0.1414 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4559 0.8338 0.1011 0.079 Uiso 1 1 calc R U . . .
C112 C 0.5488(5) 0.9306(4) 0.0301(4) 0.060(2) Uani 1 1 d . U . . .
H11D H 0.5816 0.9209 -0.0005 0.089 Uiso 1 1 calc R U . . .
H11E H 0.5770 0.9720 0.0713 0.089 Uiso 1 1 calc R U . . .
H11F H 0.5029 0.9404 0.0085 0.089 Uiso 1 1 calc R U . . .
C113 C 0.2848(4) 0.7279(4) -0.1385(4) 0.056(2) Uani 1 1 d . U . . .
H113 H 0.2636 0.6802 -0.1764 0.067 Uiso 1 1 calc R U . . .
C114 C 0.2349(5) 0.7331(5) -0.0893(5) 0.084(3) Uani 1 1 d . U . . .
H11G H 0.2466 0.7040 -0.0638 0.126 Uiso 1 1 calc R U . . .
H11H H 0.1807 0.7157 -0.1143 0.126 Uiso 1 1 calc R U . . .
H11I H 0.2456 0.7828 -0.0584 0.126 Uiso 1 1 calc R U . . .
C115 C 0.2814(5) 0.7850(4) -0.1677(4) 0.068(3) Uani 1 1 d . U . . .
H11J H 0.2919 0.8316 -0.1311 0.102 Uiso 1 1 calc R U . . .
H11K H 0.2303 0.7737 -0.1976 0.102 Uiso 1 1 calc R U . . .
H11L H 0.3198 0.7861 -0.1930 0.102 Uiso 1 1 calc R U . . .
C116 C 0.5125(5) 0.6273(4) -0.1390(4) 0.051(2) Uani 1 1 d . U . . .
H116 H 0.5690 0.6420 -0.1181 0.062 Uiso 1 1 calc R U . . .
C117 C 0.4782(5) 0.5612(4) -0.1278(4) 0.061(2) Uani 1 1 d . U . . .
H11M H 0.4874 0.5726 -0.0796 0.092 Uiso 1 1 calc R U . . .
H11N H 0.5022 0.5234 -0.1476 0.092 Uiso 1 1 calc R U . . .
H11O H 0.4229 0.5450 -0.1490 0.092 Uiso 1 1 calc R U . . .
C118 C 0.4993(5) 0.6100(4) -0.2143(4) 0.065(2) Uani 1 1 d . U . . .
H11P H 0.4446 0.5889 -0.2369 0.098 Uiso 1 1 calc R U . . .
H11Q H 0.5282 0.5761 -0.2329 0.098 Uiso 1 1 calc R U . . .
H11R H 0.5167 0.6538 -0.2213 0.098 Uiso 1 1 calc R U . . .
C119 C 0.6346(4) 0.7933(3) 0.1498(3) 0.0356(17) Uani 1 1 d . U . . .
C120 C 0.5636(4) 0.7470(4) 0.1412(4) 0.0421(18) Uani 1 1 d . U . . .
C121 C 0.5186(5) 0.7677(4) 0.1845(4) 0.053(2) Uani 1 1 d . U . . .
H121 H 0.4719 0.7353 0.1788 0.064 Uiso 1 1 calc R U . . .
C122 C 0.5403(5) 0.8348(4) 0.2363(4) 0.056(2) Uani 1 1 d . U . . .
C123 C 0.6079(5) 0.8805(4) 0.2436(4) 0.050(2) Uani 1 1 d . U . . .
H123 H 0.6226 0.9267 0.2782 0.060 Uiso 1 1 calc R U . . .
C124 C 0.6558(4) 0.8620(4) 0.2023(3) 0.0417(18) Uani 1 1 d . U . . .
C125 C 0.5307(4) 0.6726(4) 0.0864(4) 0.0445(19) Uani 1 1 d . U . . .
H125 H 0.5619 0.6681 0.0532 0.053 Uiso 1 1 calc R U . . .
C126 C 0.5380(5) 0.6150(4) 0.1135(4) 0.056(2) Uani 1 1 d . U . . .
H12A H 0.5911 0.6246 0.1388 0.084 Uiso 1 1 calc R U . . .
H12B H 0.5233 0.5685 0.0760 0.084 Uiso 1 1 calc R U . . .
H12C H 0.5042 0.6148 0.1430 0.084 Uiso 1 1 calc R U . . .
C127 C 0.4480(4) 0.6592(4) 0.0484(4) 0.056(2) Uani 1 1 d . U . . .
H12D H 0.4144 0.6543 0.0772 0.084 Uiso 1 1 calc R U . . .
H12E H 0.4338 0.6152 0.0080 0.084 Uiso 1 1 calc R U . . .
H12F H 0.4426 0.6992 0.0356 0.084 Uiso 1 1 calc R U . . .
C1A8 C 0.4758(15) 0.8498(12) 0.2754(9) 0.078(4) Uani 0.598(17) 1 d D U P B 1
H1A8 H 0.4273 0.8108 0.2530 0.094 Uiso 0.598(17) 1 calc R U P B 1
C1A9 C 0.5090(12) 0.8569(12) 0.3460(8) 0.087(4) Uani 0.598(17) 1 d D U P B 1
H1AG H 0.5501 0.9011 0.3696 0.131 Uiso 0.598(17) 1 calc R U P B 1
H1AH H 0.5298 0.8162 0.3446 0.131 Uiso 0.598(17) 1 calc R U P B 1
H1AI H 0.4688 0.8579 0.3696 0.131 Uiso 0.598(17) 1 calc R U P B 1
C1A0 C 0.4623(13) 0.9213(10) 0.2807(10) 0.080(4) Uani 0.598(17) 1 d D U P B 1
H1AA H 0.4280 0.9335 0.3095 0.119 Uiso 0.598(17) 1 calc R U P B 1
H1AB H 0.4390 0.9188 0.2360 0.119 Uiso 0.598(17) 1 calc R U P B 1
H1AC H 0.5113 0.9579 0.3002 0.119 Uiso 0.598(17) 1 calc R U P B 1
C1B8 C 0.5001(16) 0.8650(19) 0.2897(18) 0.078(4) Uani 0.402(17) 1 d D U P B 2
H1B8 H 0.5352 0.9099 0.3257 0.094 Uiso 0.402(17) 1 calc R U P B 2
C1B9 C 0.4739(18) 0.8132(16) 0.3202(15) 0.081(5) Uani 0.402(17) 1 d D U P B 2
H1BG H 0.5160 0.8170 0.3567 0.122 Uiso 0.402(17) 1 calc R U P B 2
H1BH H 0.4580 0.7647 0.2858 0.122 Uiso 0.402(17) 1 calc R U P B 2
H1BI H 0.4305 0.8242 0.3379 0.122 Uiso 0.402(17) 1 calc R U P B 2
C1B0 C 0.4299(14) 0.8809(19) 0.2568(14) 0.083(5) Uani 0.402(17) 1 d D U P B 2
H1BA H 0.4063 0.9057 0.2912 0.125 Uiso 0.402(17) 1 calc R U P B 2
H1BB H 0.3932 0.8362 0.2250 0.125 Uiso 0.402(17) 1 calc R U P B 2
H1BC H 0.4446 0.9111 0.2329 0.125 Uiso 0.402(17) 1 calc R U P B 2
C131 C 0.7296(4) 0.9175(4) 0.2151(3) 0.0465(19) Uani 1 1 d . U . . .
H131 H 0.7626 0.8923 0.1894 0.056 Uiso 1 1 calc R U . . .
C132 C 0.7755(5) 0.9527(4) 0.2894(4) 0.068(3) Uani 1 1 d . U . . .
H13D H 0.7475 0.9826 0.3155 0.102 Uiso 1 1 calc R U . . .
H13E H 0.8257 0.9821 0.2937 0.102 Uiso 1 1 calc R U . . .
H13F H 0.7826 0.9157 0.3064 0.102 Uiso 1 1 calc R U . . .
C133 C 0.7146(5) 0.9744(4) 0.1891(4) 0.063(2) Uani 1 1 d . U . . .
H13G H 0.6901 0.9520 0.1407 0.095 Uiso 1 1 calc R U . . .
H13H H 0.7632 1.0087 0.1976 0.095 Uiso 1 1 calc R U . . .
H13I H 0.6808 0.9992 0.2121 0.095 Uiso 1 1 calc R U . . .
C134 C 0.7157(4) 0.6762(3) 0.1041(4) 0.0381(18) Uani 1 1 d . U . . .
C135 C 0.7423(4) 0.6794(4) 0.1697(4) 0.0417(18) Uani 1 1 d . U . . .
C136 C 0.7556(4) 0.6195(4) 0.1809(4) 0.056(2) Uani 1 1 d . U . . .
H136 H 0.7724 0.6234 0.2257 0.067 Uiso 1 1 calc R U . . .
C137 C 0.7453(5) 0.5556(4) 0.1297(5) 0.059(2) Uani 1 1 d . U . . .
C138 C 0.7220(5) 0.5527(4) 0.0659(4) 0.057(2) Uani 1 1 d . U . . .
H138 H 0.7149 0.5088 0.0297 0.068 Uiso 1 1 calc R U . . .
C139 C 0.7076(4) 0.6112(4) 0.0505(4) 0.0447(19) Uani 1 1 d . U . . .
C140 C 0.7573(4) 0.7459(4) 0.2340(3) 0.0445(19) Uani 1 1 d . U . . .
H140 H 0.7536 0.7865 0.2200 0.053 Uiso 1 1 calc R U . . .
C141 C 0.8369(4) 0.7663(4) 0.2813(4) 0.049(2) Uani 1 1 d . U . . .
H14A H 0.8412 0.7297 0.2995 0.074 Uiso 1 1 calc R U . . .
H14B H 0.8450 0.8122 0.3181 0.074 Uiso 1 1 calc R U . . .
H14C H 0.8756 0.7699 0.2566 0.074 Uiso 1 1 calc R U . . .
C142 C 0.6955(5) 0.7384(4) 0.2717(4) 0.058(2) Uani 1 1 d . U . . .
H14D H 0.6449 0.7295 0.2420 0.088 Uiso 1 1 calc R U . . .
H14E H 0.7056 0.7824 0.3113 0.088 Uiso 1 1 calc R U . . .
H14F H 0.6968 0.6985 0.2857 0.088 Uiso 1 1 calc R U . . .
C143 C 0.7589(6) 0.4889(5) 0.1415(5) 0.080(3) Uani 1 1 d . U . . .
H143 H 0.7142 0.4475 0.1124 0.096 Uiso 1 1 calc R U . . .
C144 C 0.7686(7) 0.4962(5) 0.2130(5) 0.106(4) Uani 1 1 d . U . . .
H14G H 0.7718 0.4506 0.2160 0.158 Uiso 1 1 calc R U . . .
H14H H 0.7247 0.5096 0.2282 0.158 Uiso 1 1 calc R U . . .
H14I H 0.8158 0.5329 0.2415 0.158 Uiso 1 1 calc R U . . .
C145 C 0.8295(6) 0.4753(5) 0.1187(6) 0.106(4) Uani 1 1 d . U . . .
H14J H 0.8741 0.5150 0.1474 0.159 Uiso 1 1 calc R U . . .
H14K H 0.8221 0.4710 0.0721 0.159 Uiso 1 1 calc R U . . .
H14L H 0.8380 0.4311 0.1218 0.159 Uiso 1 1 calc R U . . .
C146 C 0.6884(5) 0.6018(4) -0.0224(4) 0.049(2) Uani 1 1 d . U . . .
H146 H 0.6498 0.6291 -0.0280 0.059 Uiso 1 1 calc R U . . .
C147 C 0.6534(5) 0.5257(4) -0.0740(4) 0.076(3) Uani 1 1 d . U . . .
H14M H 0.6927 0.4994 -0.0763 0.114 Uiso 1 1 calc R U . . .
H14N H 0.6335 0.5266 -0.1181 0.114 Uiso 1 1 calc R U . . .
H14O H 0.6114 0.5023 -0.0609 0.114 Uiso 1 1 calc R U . . .
C148 C 0.7573(5) 0.6333(4) -0.0423(4) 0.069(3) Uani 1 1 d . U . . .
H14P H 0.7962 0.6071 -0.0388 0.104 Uiso 1 1 calc R U . . .
H14Q H 0.7791 0.6835 -0.0123 0.104 Uiso 1 1 calc R U . . .
H14R H 0.7410 0.6294 -0.0887 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.876(7) . ?
Si1 C15 1.893(8) . ?
Si1 Si2 2.187(3) . ?
Si2 C30 1.891(8) . ?
Si2 Si3 2.423(3) . ?
Si3 C45 1.911(7) . ?
Si3 C60 1.928(7) . ?
Si3 C2 1.922(7) . ?
C1 C2 1.391(9) . ?
C1 C3 1.483(10) . ?
C2 C9 1.498(10) . ?
C3 C8 1.360(10) . ?
C3 C4 1.401(10) . ?
C4 C5 1.359(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.375(10) . ?
C9 C14 1.391(9) . ?
C10 C11 1.375(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.361(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.412(9) . ?
C15 C20 1.397(9) . ?
C16 C17 1.378(10) . ?
C16 C21 1.540(9) . ?
C17 C18 1.398(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(10) . ?
C18 C24 1.563(12) . ?
C19 C20 1.379(10) . ?
C19 H19 0.9500 . ?
C20 C27 1.517(10) . ?
C21 C22 1.519(10) . ?
C21 C23 1.510(10) . ?
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 1.519(15) . ?
C24 C26 1.508(14) . ?
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 1.518(11) . ?
C27 C29 1.540(10) . ?
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 1.412(9) . ?
C30 C31 1.443(9) . ?
C31 C32 1.367(10) . ?
C31 C36 1.540(10) . ?
C32 C33 1.391(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(9) . ?
C33 C39 1.525(10) . ?
C34 C35 1.377(10) . ?
C34 H34 0.9500 . ?
C35 C42 1.524(9) . ?
C36 C37 1.510(10) . ?
C36 C38 1.522(10) . ?
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 C40 1.522(11) . ?
C39 C41 1.517(11) . ?
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 C43 1.537(10) . ?
C42 C44 1.502(10) . ?
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 1.396(10) . ?
C45 C46 1.424(9) . ?
C46 C47 1.416(10) . ?
C46 C51 1.509(10) . ?
C47 C48 1.349(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(11) . ?
C48 C54A 1.474(18) . ?
C48 C54B 1.70(4) . ?
C49 C50 1.411(9) . ?
C49 H49 0.9500 . ?
C50 C57 1.534(10) . ?
C51 C53 1.522(10) . ?
C51 C52 1.530(10) . ?
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 . ?
C54A C55A 1.472(14) . ?
C54A C56A 1.486(14) . ?
C54A H54A 1.0000 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C54B C55B 1.482(16) . ?
C54B C56B 1.485(16) . ?
C54B H54B 1.0000 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57 C59 1.521(10) . ?
C57 C58 1.541(10) . ?
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 . ?
C60 C61 1.417(10) . ?
C60 C65 1.425(9) . ?
C61 C62 1.404(9) . ?
C61 C66 1.528(9) . ?
C62 C63 1.389(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(11) . ?
C63 C69 1.532(10) . ?
C64 C65 1.398(10) . ?
C64 H64 0.9500 . ?
C65 C72 1.512(10) . ?
C66 C67 1.544(10) . ?
C66 C68 1.518(10) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.541(13) . ?
C69 C71 1.588(13) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.498(11) . ?
C72 C73 1.521(10) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Si4 C75 1.855(8) . ?
Si4 C89 1.892(8) . ?
Si4 Si5 2.186(3) . ?
Si5 C104 1.897(8) . ?
Si5 Si6 2.405(3) . ?
Si6 C119 1.905(7) . ?
Si6 C134 1.907(7) . ?
Si6 C76 1.948(7) . ?
C75 C76 1.364(10) . ?
C75 C77 1.519(11) . ?
C76 C83 1.515(10) . ?
C77 C82 1.377(11) . ?
C77 C78 1.392(11) . ?
C78 C79 1.335(12) . ?
C78 H78 0.9500 . ?
C79 C80 1.403(15) . ?
C79 H79 0.9500 . ?
C80 C81 1.410(15) . ?
C80 H80 0.9500 . ?
C81 C82 1.421(13) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.387(10) . ?
C83 C84 1.392(10) . ?
C84 C85 1.367(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.320(11) . ?
C85 H85 0.9500 . ?
C86 C87 1.373(12) . ?
C86 H86 0.9500 . ?
C87 C88 1.381(11) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C94 1.412(9) . ?
C89 C90 1.436(10) . ?
C90 C91 1.383(10) . ?
C90 C95 1.501(10) . ?
C91 C92 1.389(10) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(10) . ?
C92 C98 1.521(12) . ?
C93 C94 1.390(10) . ?
C93 H93 0.9500 . ?
C94 C101 1.500(9) . ?
C95 C96 1.509(12) . ?
C95 C97 1.543(12) . ?
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 1.443(16) . ?
C98 C100 1.485(15) . ?
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 C103 1.512(9) . ?
C101 C102 1.545(10) . ?
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 C109 1.414(9) . ?
C104 C105 1.421(9) . ?
C105 C106 1.379(10) . ?
C105 C110 1.528(9) . ?
C106 C107 1.404(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.363(9) . ?
C107 C113 1.510(10) . ?
C108 C109 1.392(10) . ?
C108 H108 0.9500 . ?
C109 C116 1.521(10) . ?
C110 C112 1.522(10) . ?
C110 C111 1.525(10) . ?
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 C115 1.533(11) . ?
C113 C114 1.534(11) . ?
C113 H113 1.0000 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 C117 1.524(10) . ?
C116 C118 1.533(10) . ?
C116 H116 1.0000 . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 C120 1.414(9) . ?
C119 C124 1.421(9) . ?
C120 C121 1.384(10) . ?
C120 C125 1.523(9) . ?
C121 C122 1.391(10) . ?
C121 H121 0.9500 . ?
C122 C123 1.368(10) . ?
C122 C1B8 1.52(3) . ?
C122 C1A8 1.60(2) . ?
C123 C124 1.389(10) . ?
C123 H123 0.9500 . ?
C124 C131 1.525(10) . ?
C125 C127 1.521(10) . ?
C125 C126 1.523(10) . ?
C125 H125 1.0000 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C1A8 C1A9 1.506(15) . ?
C1A8 C1A0 1.515(15) . ?
C1A8 H1A8 1.0000 . ?
C1A9 H1AG 0.9800 . ?
C1A9 H1AH 0.9800 . ?
C1A9 H1AI 0.9800 . ?
C1A0 H1AA 0.9800 . ?
C1A0 H1AB 0.9800 . ?
C1A0 H1AC 0.9800 . ?
C1B8 C1B9 1.505(16) . ?
C1B8 C1B0 1.509(16) . ?
C1B8 H1B8 1.0000 . ?
C1B9 H1BG 0.9800 . ?
C1B9 H1BH 0.9800 . ?
C1B9 H1BI 0.9800 . ?
C1B0 H1BA 0.9800 . ?
C1B0 H1BB 0.9800 . ?
C1B0 H1BC 0.9800 . ?
C131 C133 1.524(10) . ?
C131 C132 1.541(10) . ?
C131 H131 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C139 1.414(9) . ?
C134 C135 1.413(10) . ?
C135 C136 1.400(10) . ?
C135 C140 1.536(9) . ?
C136 C137 1.366(10) . ?
C136 H136 0.9500 . ?
C137 C138 1.368(11) . ?
C137 C143 1.546(11) . ?
C138 C139 1.422(10) . ?
C138 H138 0.9500 . ?
C139 C146 1.514(10) . ?
C140 C141 1.523(10) . ?
C140 C142 1.544(10) . ?
C140 H140 1.0000 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 C145 1.515(13) . ?
C143 C144 1.505(13) . ?
C143 H143 1.0000 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 H14J 0.9800 . ?
C145 H14K 0.9800 . ?
C145 H14L 0.9800 . ?
C146 C147 1.526(9) . ?
C146 C148 1.529(10) . ?
C146 H146 1.0000 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?

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
_geom_angle_publ_flag
C1 Si1 C15 113.0(3) . . ?
C1 Si1 Si2 104.3(3) . . ?
C15 Si1 Si2 138.5(3) . . ?
C30 Si2 Si1 128.3(2) . . ?
C30 Si2 Si3 129.3(2) . . ?
Si1 Si2 Si3 92.97(11) . . ?
C45 Si3 C60 107.9(3) . . ?
C45 Si3 C2 124.1(3) . . ?
C60 Si3 C2 100.4(3) . . ?
C45 Si3 Si2 102.5(2) . . ?
C60 Si3 Si2 125.4(2) . . ?
C2 Si3 Si2 98.4(2) . . ?
C2 C1 C3 122.1(7) . . ?
C2 C1 Si1 120.8(6) . . ?
C3 C1 Si1 117.1(5) . . ?
C1 C2 C9 114.7(6) . . ?
C1 C2 Si3 120.4(6) . . ?
C9 C2 Si3 123.5(5) . . ?
C8 C3 C4 117.6(8) . . ?
C8 C3 C1 120.3(7) . . ?
C4 C3 C1 122.2(7) . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C3 C8 C7 121.7(8) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C14 116.8(8) . . ?
C10 C9 C2 120.6(7) . . ?
C14 C9 C2 122.1(7) . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 118.4(8) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 120.5(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 121.7(8) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.1 . . ?
C16 C15 C20 118.3(7) . . ?
C16 C15 Si1 120.7(5) . . ?
C20 C15 Si1 121.0(5) . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 C21 117.2(6) . . ?
C15 C16 C21 122.6(6) . . ?
C16 C17 C18 121.0(7) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.1(8) . . ?
C19 C18 C24 122.0(8) . . ?
C17 C18 C24 119.8(8) . . ?
C18 C19 C20 122.3(8) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 119.9(7) . . ?
C19 C20 C27 119.1(7) . . ?
C15 C20 C27 121.0(7) . . ?
C22 C21 C16 111.9(6) . . ?
C22 C21 C23 110.1(6) . . ?
C16 C21 C23 111.9(6) . . ?
C22 C21 H21 107.6 . . ?
C16 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
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 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 114.1(9) . . ?
C25 C24 C18 107.1(9) . . ?
C26 C24 C18 111.9(9) . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C18 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
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 . . ?
C20 C27 C28 110.0(7) . . ?
C20 C27 C29 113.4(7) . . ?
C28 C27 C29 111.2(7) . . ?
C20 C27 H27 107.3 . . ?
C28 C27 H27 107.3 . . ?
C29 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 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 116.7(7) . . ?
C35 C30 Si2 121.1(5) . . ?
C31 C30 Si2 122.1(5) . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 C36 119.0(6) . . ?
C30 C31 C36 120.8(7) . . ?
C31 C32 C33 123.7(7) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 115.6(7) . . ?
C32 C33 C39 122.2(7) . . ?
C34 C33 C39 122.2(7) . . ?
C35 C34 C33 123.5(7) . . ?
C35 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
C34 C35 C30 120.3(7) . . ?
C34 C35 C42 117.8(6) . . ?
C30 C35 C42 121.9(7) . . ?
C31 C36 C37 110.7(6) . . ?
C31 C36 C38 111.8(7) . . ?
C37 C36 C38 110.3(6) . . ?
C31 C36 H36 108.0 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
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 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 110.0(7) . . ?
C40 C39 C33 112.2(7) . . ?
C41 C39 C33 111.5(7) . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C33 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
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 . . ?
C35 C42 C43 109.8(6) . . ?
C35 C42 C44 112.3(6) . . ?
C43 C42 C44 110.5(6) . . ?
C35 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
C44 C42 H42 108.0 . . ?
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 . . ?
C50 C45 C46 117.9(6) . . ?
C50 C45 Si3 118.2(5) . . ?
C46 C45 Si3 123.9(6) . . ?
C47 C46 C45 118.5(7) . . ?
C47 C46 C51 118.3(7) . . ?
C45 C46 C51 123.2(6) . . ?
C48 C47 C46 123.1(7) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?
C47 C48 C49 118.5(8) . . ?
C47 C48 C54A 118.9(12) . . ?
C49 C48 C54A 122.3(12) . . ?
C47 C48 C54B 129.9(14) . . ?
C49 C48 C54B 111.2(14) . . ?
C48 C49 C50 121.3(8) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 120.5(7) . . ?
C49 C50 C57 114.7(7) . . ?
C45 C50 C57 124.8(6) . . ?
C53 C51 C46 111.7(7) . . ?
C53 C51 C52 110.0(6) . . ?
C46 C51 C52 113.3(7) . . ?
C53 C51 H51 107.1 . . ?
C46 C51 H51 107.1 . . ?
C52 C51 H51 107.1 . . ?
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 109.5 . . ?
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 C54A C55A 116.1(11) . . ?
C48 C54A C56A 116.6(11) . . ?
C55A C54A C56A 125.2(16) . . ?
C48 C54A H54A 95.2 . . ?
C55A C54A H54A 94.6 . . ?
C56A C54A H54A 94.7 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 110.6 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 108.3 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54A C56A H56A 109.5 . . ?
C54A C56A H56B 110.5 . . ?
H56A C56A H56B 109.5 . . ?
C54A C56A H56C 108.4 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55B C54B C56B 74(2) . . ?
C55B C54B C48 99(3) . . ?
C56B C54B C48 103(3) . . ?
C55B C54B H54B 124.0 . . ?
C56B C54B H54B 123.3 . . ?
C48 C54B H54B 122.2 . . ?
C54B C55B H55D 108.2 . . ?
C54B C55B H55E 109.6 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 110.6 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.4 . . ?
C54B C56B H56E 110.3 . . ?
H56D C56B H56E 109.5 . . ?
C54B C56B H56F 108.7 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C59 C57 C50 113.9(6) . . ?
C59 C57 C58 109.9(6) . . ?
C50 C57 C58 112.2(7) . . ?
C59 C57 H57 106.8 . . ?
C50 C57 H57 106.8 . . ?
C58 C57 H57 106.8 . . ?
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 . . ?
C61 C60 C65 117.5(6) . . ?
C61 C60 Si3 119.4(5) . . ?
C65 C60 Si3 123.1(5) . . ?
C62 C61 C60 121.1(7) . . ?
C62 C61 C66 114.3(7) . . ?
C60 C61 C66 124.6(6) . . ?
C63 C62 C61 121.1(8) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.0(7) . . ?
C62 C63 C69 122.1(8) . . ?
C64 C63 C69 119.9(8) . . ?
C63 C64 C65 122.8(7) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C64 C65 C60 119.4(7) . . ?
C64 C65 C72 117.8(7) . . ?
C60 C65 C72 122.6(6) . . ?
C61 C66 C67 111.2(6) . . ?
C61 C66 C68 112.1(6) . . ?
C67 C66 C68 109.3(6) . . ?
C61 C66 H66 108.0 . . ?
C67 C66 H66 108.0 . . ?
C68 C66 H66 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 C70 113.9(8) . . ?
C63 C69 C71 105.8(8) . . ?
C70 C69 C71 112.1(8) . . ?
C63 C69 H69 108.3 . . ?
C70 C69 H69 108.3 . . ?
C71 C69 H69 108.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.4 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C65 110.9(7) . . ?
C74 C72 C73 110.7(7) . . ?
C65 C72 C73 115.3(7) . . ?
C74 C72 H72 106.5 . . ?
C65 C72 H72 106.5 . . ?
C73 C72 H72 106.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 Si4 C89 115.1(3) . . ?
C75 Si4 Si5 104.0(3) . . ?
C89 Si4 Si5 135.6(2) . . ?
C104 Si5 Si4 126.4(2) . . ?
C104 Si5 Si6 129.0(2) . . ?
Si4 Si5 Si6 92.82(11) . . ?
C119 Si6 C134 106.4(3) . . ?
C119 Si6 C76 123.1(3) . . ?
C134 Si6 C76 102.7(3) . . ?
C119 Si6 Si5 102.9(2) . . ?
C134 Si6 Si5 125.6(2) . . ?
C76 Si6 Si5 98.0(2) . . ?
C76 C75 C77 120.1(7) . . ?
C76 C75 Si4 122.7(6) . . ?
C77 C75 Si4 117.2(5) . . ?
C75 C76 C83 118.6(7) . . ?
C75 C76 Si6 119.4(6) . . ?
C83 C76 Si6 121.3(5) . . ?
C82 C77 C78 118.7(9) . . ?
C82 C77 C75 119.7(8) . . ?
C78 C77 C75 121.5(8) . . ?
C79 C78 C77 123.4(10) . . ?
C79 C78 H78 118.3 . . ?
C77 C78 H78 118.3 . . ?
C78 C79 C80 119.0(12) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C81 C80 C79 120.3(12) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 118.2(11) . . ?
C80 C81 H81 120.9 . . ?
C82 C81 H81 120.9 . . ?
C77 C82 C81 120.3(10) . . ?
C77 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C88 C83 C84 116.4(8) . . ?
C88 C83 C76 121.4(7) . . ?
C84 C83 C76 121.5(7) . . ?
C85 C84 C83 120.7(8) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C86 C85 C84 122.3(9) . . ?
C86 C85 H85 118.8 . . ?
C84 C85 H85 118.8 . . ?
C85 C86 C87 119.3(9) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.3 . . ?
C88 C87 C86 119.9(9) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C83 121.3(8) . . ?
C87 C88 H88 119.4 . . ?
C83 C88 H88 119.4 . . ?
C94 C89 C90 118.8(7) . . ?
C94 C89 Si4 122.1(6) . . ?
C90 C89 Si4 119.0(5) . . ?
C91 C90 C89 118.9(7) . . ?
C91 C90 C95 119.5(7) . . ?
C89 C90 C95 121.4(7) . . ?
C90 C91 C92 123.2(8) . . ?
C90 C91 H91 118.4 . . ?
C92 C91 H91 118.4 . . ?
C93 C92 C91 116.8(8) . . ?
C93 C92 C98 119.4(8) . . ?
C91 C92 C98 123.8(8) . . ?
C92 C93 C94 123.4(8) . . ?
C92 C93 H93 118.3 . . ?
C94 C93 H93 118.3 . . ?
C93 C94 C89 118.8(7) . . ?
C93 C94 C101 119.1(7) . . ?
C89 C94 C101 122.1(7) . . ?
C90 C95 C96 110.3(8) . . ?
C90 C95 C97 112.8(8) . . ?
C96 C95 C97 109.6(8) . . ?
C90 C95 H95 108.0 . . ?
C96 C95 H95 108.0 . . ?
C97 C95 H95 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
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 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C100 112.1(10) . . ?
C99 C98 C92 110.9(11) . . ?
C100 C98 C92 111.6(10) . . ?
C99 C98 H98 107.3 . . ?
C100 C98 H98 107.3 . . ?
C92 C98 H98 107.4 . . ?
C98 C99 H99A 109.4 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.4 . . ?
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 C103 111.6(6) . . ?
C94 C101 C102 111.6(6) . . ?
C103 C101 C102 109.0(6) . . ?
C94 C101 H101 108.2 . . ?
C103 C101 H101 108.2 . . ?
C102 C101 H101 108.2 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
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 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C109 C104 C105 117.8(7) . . ?
C109 C104 Si5 120.3(5) . . ?
C105 C104 Si5 121.8(5) . . ?
C106 C105 C104 119.3(6) . . ?
C106 C105 C110 117.7(6) . . ?
C104 C105 C110 122.9(7) . . ?
C105 C106 C107 123.5(7) . . ?
C105 C106 H106 118.3 . . ?
C107 C106 H106 118.3 . . ?
C108 C107 C106 115.8(7) . . ?
C108 C107 C113 122.4(7) . . ?
C106 C107 C113 121.8(7) . . ?
C107 C108 C109 124.1(7) . . ?
C107 C108 H108 117.9 . . ?
C109 C108 H108 117.9 . . ?
C108 C109 C104 119.3(7) . . ?
C108 C109 C116 118.1(6) . . ?
C104 C109 C116 122.6(7) . . ?
C112 C110 C105 110.7(6) . . ?
C112 C110 C111 112.3(6) . . ?
C105 C110 C111 111.9(6) . . ?
C112 C110 H110 107.2 . . ?
C105 C110 H110 107.2 . . ?
C111 C110 H110 107.2 . . ?
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 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C115 C113 C114 110.7(7) . . ?
C115 C113 C107 110.6(7) . . ?
C114 C113 C107 111.6(7) . . ?
C115 C113 H113 108.0 . . ?
C114 C113 H113 108.0 . . ?
C107 C113 H113 108.0 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 C109 110.3(7) . . ?
C117 C116 C118 110.0(6) . . ?
C109 C116 C118 112.2(6) . . ?
C117 C116 H116 108.1 . . ?
C109 C116 H116 108.1 . . ?
C118 C116 H116 108.1 . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C116 C118 H11P 109.5 . . ?
C116 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C116 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C120 C119 C124 117.5(6) . . ?
C120 C119 Si6 117.6(5) . . ?
C124 C119 Si6 124.9(5) . . ?
C119 C120 C121 120.4(7) . . ?
C119 C120 C125 124.6(6) . . ?
C121 C120 C125 115.0(7) . . ?
C122 C121 C120 121.7(8) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C123 C122 C121 118.1(7) . . ?
C123 C122 C1B8 113.2(16) . . ?
C121 C122 C1B8 128.7(16) . . ?
C123 C122 C1A8 128.7(11) . . ?
C121 C122 C1A8 113.0(11) . . ?
C122 C123 C124 122.7(7) . . ?
C122 C123 H123 118.7 . . ?
C124 C123 H123 118.7 . . ?
C123 C124 C119 119.6(7) . . ?
C123 C124 C131 118.0(7) . . ?
C119 C124 C131 122.4(6) . . ?
C127 C125 C126 109.9(6) . . ?
C127 C125 C120 113.3(6) . . ?
C126 C125 C120 111.9(6) . . ?
C127 C125 H125 107.1 . . ?
C126 C125 H125 107.1 . . ?
C120 C125 H125 107.1 . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.5 . . ?
C125 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C125 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C1A9 C1A8 C1A0 106.5(19) . . ?
C1A9 C1A8 C122 106.6(16) . . ?
C1A0 C1A8 C122 109.2(16) . . ?
C1A9 C1A8 H1A8 111.4 . . ?
C1A0 C1A8 H1A8 111.5 . . ?
C122 C1A8 H1A8 111.4 . . ?
C1A8 C1A9 H1AG 109.4 . . ?
C1A8 C1A9 H1AH 109.5 . . ?
H1AG C1A9 H1AH 109.5 . . ?
C1A8 C1A9 H1AI 109.5 . . ?
H1AG C1A9 H1AI 109.5 . . ?
H1AH C1A9 H1AI 109.5 . . ?
C1A8 C1A0 H1AA 109.5 . . ?
C1A8 C1A0 H1AB 109.5 . . ?
H1AA C1A0 H1AB 109.5 . . ?
C1A8 C1A0 H1AC 109.5 . . ?
H1AA C1A0 H1AC 109.5 . . ?
H1AB C1A0 H1AC 109.5 . . ?
C1B9 C1B8 C1B0 108(3) . . ?
C1B9 C1B8 C122 112(2) . . ?
C1B0 C1B8 C122 108(2) . . ?
C1B9 C1B8 H1B8 109.7 . . ?
C1B0 C1B8 H1B8 109.6 . . ?
C122 C1B8 H1B8 109.6 . . ?
C1B8 C1B9 H1BG 109.4 . . ?
C1B8 C1B9 H1BH 109.5 . . ?
H1BG C1B9 H1BH 109.5 . . ?
C1B8 C1B9 H1BI 109.5 . . ?
H1BG C1B9 H1BI 109.5 . . ?
H1BH C1B9 H1BI 109.5 . . ?
C1B8 C1B0 H1BA 109.5 . . ?
C1B8 C1B0 H1BB 109.4 . . ?
H1BA C1B0 H1BB 109.5 . . ?
C1B8 C1B0 H1BC 109.5 . . ?
H1BA C1B0 H1BC 109.5 . . ?
H1BB C1B0 H1BC 109.5 . . ?
C124 C131 C133 111.7(7) . . ?
C124 C131 C132 113.2(6) . . ?
C133 C131 C132 110.0(6) . . ?
C124 C131 H131 107.2 . . ?
C133 C131 H131 107.2 . . ?
C132 C131 H131 107.2 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C139 C134 C135 117.0(7) . . ?
C139 C134 Si6 123.2(6) . . ?
C135 C134 Si6 119.8(5) . . ?
C136 C135 C134 121.1(7) . . ?
C136 C135 C140 114.3(7) . . ?
C134 C135 C140 124.6(6) . . ?
C137 C136 C135 122.5(8) . . ?
C137 C136 H136 118.7 . . ?
C135 C136 H136 118.7 . . ?
C136 C137 C138 116.7(8) . . ?
C136 C137 C143 122.9(8) . . ?
C138 C137 C143 120.4(8) . . ?
C137 C138 C139 124.1(8) . . ?
C137 C138 H138 117.9 . . ?
C139 C138 H138 117.9 . . ?
C138 C139 C134 118.4(7) . . ?
C138 C139 C146 118.2(7) . . ?
C134 C139 C146 123.3(7) . . ?
C135 C140 C141 113.8(6) . . ?
C135 C140 C142 111.5(6) . . ?
C141 C140 C142 110.2(6) . . ?
C135 C140 H140 107.0 . . ?
C141 C140 H140 107.0 . . ?
C142 C140 H140 107.0 . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C145 C143 C144 110.8(9) . . ?
C145 C143 C137 106.6(8) . . ?
C144 C143 C137 113.8(8) . . ?
C145 C143 H143 108.5 . . ?
C144 C143 H143 108.5 . . ?
C137 C143 H143 108.5 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C145 H14J 109.5 . . ?
C143 C145 H14K 109.5 . . ?
H14J C145 H14K 109.5 . . ?
C143 C145 H14L 109.5 . . ?
H14J C145 H14L 109.5 . . ?
H14K C145 H14L 109.5 . . ?
C139 C146 C147 116.4(7) . . ?
C139 C146 C148 112.7(7) . . ?
C147 C146 C148 107.0(6) . . ?
C139 C146 H146 106.7 . . ?
C147 C146 H146 106.7 . . ?
C148 C146 H146 106.7 . . ?
C146 C147 H14M 109.5 . . ?
C146 C147 H14N 109.5 . . ?
H14M C147 H14N 109.5 . . ?
C146 C147 H14O 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C146 C148 H14P 109.5 . . ?
C146 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C146 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?

_refine_diff_density_max         1.571
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.130

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
