# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sh3783
_database_code_depnum_ccdc_archive 'CCDC 1529974'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H76 Si2'
_chemical_formula_sum            'C55 H76 Si2'
_chemical_formula_weight         793.33

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                   11.7724(7)
_cell_length_b                   13.4029(8)
_cell_length_c                   16.1636(10)
_cell_angle_alpha                88.036(3)
_cell_angle_beta                 89.589(3)
_cell_angle_gamma                76.942(3)
_cell_volume                     2483.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    9269
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(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            42683
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11462
_reflns_number_gt                9412
_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          ', Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²+1.6958P] 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         11462
_refine_ls_number_parameters     572
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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 0.50125(4) 0.35241(4) 0.22969(3) 0.02665(12) Uani 1 1 d . . . . .
Si2 Si 0.47364(4) 0.21202(3) 0.28614(3) 0.02089(11) Uani 1 1 d . . . . .
C1 C 0.61556(15) 0.41391(13) 0.27139(13) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.65928(18) 0.48303(16) 0.22288(18) 0.0492(6) Uani 1 1 d . . . . .
H2 H 0.6379 0.4976 0.1664 0.059 Uiso 1 1 calc R U . A 1
C3A C 0.74411(18) 0.53430(17) 0.26612(13) 0.0340(7) Uani 0.647(3) 1 d G U P B 1
C4A C 0.7828(2) 0.61012(17) 0.22071(11) 0.0450(7) Uani 0.647(3) 1 d G U P B 1
H4A H 0.7546 0.6286 0.1661 0.054 Uiso 0.647(3) 1 calc R U P B 1
C5A C 0.8627(2) 0.65882(16) 0.25520(14) 0.0510(8) Uani 0.647(3) 1 d G U P B 1
H5A H 0.8892 0.7106 0.2242 0.061 Uiso 0.647(3) 1 calc R U P B 1
C6A C 0.90396(17) 0.63171(17) 0.33509(14) 0.0462(7) Uani 0.647(3) 1 d G U P B 1
H6A H 0.9586 0.6650 0.3587 0.055 Uiso 0.647(3) 1 calc R U P B 1
C7A C 0.86525(18) 0.55590(17) 0.38049(11) 0.0422(7) Uani 0.647(3) 1 d G U P B 1
H7A H 0.8934 0.5374 0.4351 0.051 Uiso 0.647(3) 1 calc R U P B 1
C8A C 0.78533(19) 0.50719(15) 0.34601(13) 0.0325(6) Uani 0.647(3) 1 d G U P B 1
C9A C 0.7394(3) 0.4336(3) 0.3915(2) 0.0362(7) Uani 0.647(3) 1 d . U P B 1
H9A H 0.7637 0.4134 0.4466 0.043 Uiso 0.647(3) 1 calc R U P B 1
C3B C 0.7526(3) 0.4491(4) 0.3639(2) 0.0342(12) Uani 0.353(3) 1 d G U P B 2
C4B C 0.7967(3) 0.4329(3) 0.4440(2) 0.0347(10) Uani 0.353(3) 1 d G U P B 2
H4B H 0.7677 0.3890 0.4819 0.042 Uiso 0.353(3) 1 calc R U P B 2
C5B C 0.8833(3) 0.4810(3) 0.46854(19) 0.0400(11) Uani 0.353(3) 1 d G U P B 2
H5B H 0.9135 0.4699 0.5233 0.048 Uiso 0.353(3) 1 calc R U P B 2
C6B C 0.9258(3) 0.5452(3) 0.4130(2) 0.0427(10) Uani 0.353(3) 1 d G U P B 2
H6B H 0.9850 0.5780 0.4298 0.051 Uiso 0.353(3) 1 calc R U P B 2
C7B C 0.8817(4) 0.5614(3) 0.3329(2) 0.0406(9) Uani 0.353(3) 1 d G U P B 2
H7B H 0.9108 0.6052 0.2950 0.049 Uiso 0.353(3) 1 calc R U P B 2
C8B C 0.7951(4) 0.5133(4) 0.30835(19) 0.0343(9) Uani 0.353(3) 1 d G U P B 2
C9B C 0.7471(6) 0.5269(5) 0.2282(4) 0.0357(10) Uani 0.353(3) 1 d . U P B 2
H9B H 0.7749 0.5631 0.1838 0.043 Uiso 0.353(3) 1 calc R U P B 2
C10 C 0.65825(18) 0.39277(17) 0.35274(15) 0.0445(5) Uani 1 1 d . . . . .
H10 H 0.6270 0.3444 0.3845 0.053 Uiso 1 1 calc R U . B 1
C11 C 0.39371(14) 0.43412(12) 0.15533(10) 0.0237(3) Uani 1 1 d . . . . .
C12 C 0.32451(15) 0.52856(12) 0.18199(11) 0.0264(3) Uani 1 1 d . . . . .
C13 C 0.23939(16) 0.58658(13) 0.12910(12) 0.0300(4) Uani 1 1 d . . . . .
H13 H 0.1947 0.6504 0.1470 0.036 Uiso 1 1 calc R U . . .
C14 C 0.21797(16) 0.55395(13) 0.05121(11) 0.0295(4) Uani 1 1 d . . . . .
C15 C 0.28603(16) 0.46207(13) 0.02594(11) 0.0288(4) Uani 1 1 d . . . . .
H15 H 0.2730 0.4392 -0.0274 0.035 Uiso 1 1 calc R U . . .
C16 C 0.37336(15) 0.40148(12) 0.07579(10) 0.0254(3) Uani 1 1 d . . . . .
C17 C 0.33936(17) 0.56811(14) 0.26753(11) 0.0309(4) Uani 1 1 d . . . . .
H17 H 0.3985 0.5142 0.2978 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2266(2) 0.5851(2) 0.31785(15) 0.0526(6) Uani 1 1 d . . . . .
H18A H 0.1665 0.6377 0.2898 0.079 Uiso 1 1 calc R U . . .
H18B H 0.2408 0.6077 0.3731 0.079 Uiso 1 1 calc R U . . .
H18C H 0.2003 0.5208 0.3229 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3865(2) 0.66526(16) 0.26251(14) 0.0433(5) Uani 1 1 d . . . . .
H19A H 0.4595 0.6523 0.2311 0.065 Uiso 1 1 calc R U . . .
H19B H 0.4009 0.6854 0.3185 0.065 Uiso 1 1 calc R U . . .
H19C H 0.3292 0.7205 0.2347 0.065 Uiso 1 1 calc R U . . .
C20 C 0.12329(19) 0.61603(16) -0.00570(13) 0.0404(5) Uani 1 1 d . . . . .
H20 H 0.1131 0.5707 -0.0517 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1602(2) 0.70811(19) -0.04484(16) 0.0558(6) Uani 1 1 d . . . . .
H21A H 0.0980 0.7462 -0.0813 0.084 Uiso 1 1 calc R U . . .
H21B H 0.2314 0.6850 -0.0772 0.084 Uiso 1 1 calc R U . . .
H21C H 0.1751 0.7527 -0.0014 0.084 Uiso 1 1 calc R U . . .
C22 C 0.0066(2) 0.6468(2) 0.03736(17) 0.0559(6) Uani 1 1 d . . . . .
H22A H 0.0118 0.6949 0.0807 0.084 Uiso 1 1 calc R U . . .
H22B H -0.0144 0.5857 0.0622 0.084 Uiso 1 1 calc R U . . .
H22C H -0.0531 0.6796 -0.0030 0.084 Uiso 1 1 calc R U . . .
C23 C 0.44306(17) 0.30196(14) 0.04165(11) 0.0321(4) Uani 1 1 d . . . . .
H23 H 0.4974 0.2664 0.0862 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5171(2) 0.32248(18) -0.03227(15) 0.0482(5) Uani 1 1 d . . . . .
H24A H 0.4659 0.3544 -0.0780 0.072 Uiso 1 1 calc R U . . .
H24B H 0.5663 0.2576 -0.0499 0.072 Uiso 1 1 calc R U . . .
H24C H 0.5664 0.3685 -0.0163 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3662(2) 0.23040(15) 0.01832(14) 0.0434(5) Uani 1 1 d . . . . .
H25A H 0.3199 0.2173 0.0664 0.065 Uiso 1 1 calc R U . . .
H25B H 0.4152 0.1656 0.0004 0.065 Uiso 1 1 calc R U . . .
H25C H 0.3139 0.2621 -0.0269 0.065 Uiso 1 1 calc R U . . .
C26 C 0.36092(13) 0.14754(12) 0.24319(9) 0.0200(3) Uani 1 1 d . . . . .
C27 C 0.24086(13) 0.19799(12) 0.23608(10) 0.0222(3) Uani 1 1 d . . . . .
C28 C 0.16509(14) 0.15052(13) 0.19407(10) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.0852 0.1844 0.1896 0.029 Uiso 1 1 calc R U . . .
C29 C 0.20202(14) 0.05633(13) 0.15888(10) 0.0251(3) Uani 1 1 d . . . . .
C30 C 0.31830(14) 0.00590(13) 0.16868(11) 0.0269(3) Uani 1 1 d . . . . .
H30 H 0.3443 -0.0601 0.1466 0.032 Uiso 1 1 calc R U . . .
C31 C 0.39763(13) 0.04918(12) 0.20982(10) 0.0225(3) Uani 1 1 d . . . . .
C32 C 0.18750(14) 0.30099(13) 0.27276(11) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.2527 0.3320 0.2904 0.032 Uiso 1 1 calc R U . . .
C33 C 0.11311(17) 0.37537(14) 0.21028(13) 0.0358(4) Uani 1 1 d . . . . .
H33A H 0.1587 0.3806 0.1600 0.054 Uiso 1 1 calc R U . . .
H33B H 0.0890 0.4430 0.2343 0.054 Uiso 1 1 calc R U . . .
H33C H 0.0439 0.3502 0.1964 0.054 Uiso 1 1 calc R U . . .
C34 C 0.11421(17) 0.28816(16) 0.34956(12) 0.0353(4) Uani 1 1 d . . . . .
H34A H 0.0481 0.2597 0.3336 0.053 Uiso 1 1 calc R U . . .
H34B H 0.0852 0.3550 0.3740 0.053 Uiso 1 1 calc R U . . .
H34C H 0.1625 0.2415 0.3901 0.053 Uiso 1 1 calc R U . . .
C35 C 0.11988(15) 0.00954(14) 0.10918(12) 0.0298(4) Uani 1 1 d . . . . .
H35 H 0.0408 0.0565 0.1108 0.036 Uiso 1 1 calc R U . . .
C36 C 0.15893(19) 0.00141(19) 0.01884(13) 0.0431(5) Uani 1 1 d . . . . .
H36A H 0.1610 0.0697 -0.0040 0.065 Uiso 1 1 calc R U . . .
H36B H 0.1039 -0.0271 -0.0131 0.065 Uiso 1 1 calc R U . . .
H36C H 0.2369 -0.0436 0.0156 0.065 Uiso 1 1 calc R U . . .
C37 C 0.10981(18) -0.09436(16) 0.14553(14) 0.0416(5) Uani 1 1 d . . . . .
H37A H 0.1851 -0.1433 0.1409 0.062 Uiso 1 1 calc R U . . .
H37B H 0.0503 -0.1190 0.1152 0.062 Uiso 1 1 calc R U . . .
H37C H 0.0876 -0.0877 0.2040 0.062 Uiso 1 1 calc R U . . .
C38 C 0.52455(14) -0.00919(13) 0.21210(11) 0.0249(3) Uani 1 1 d . . . . .
H38 H 0.5643 0.0189 0.2574 0.030 Uiso 1 1 calc R U . . .
C39 C 0.58413(15) 0.00992(15) 0.13029(11) 0.0315(4) Uani 1 1 d . . . . .
H39A H 0.5454 -0.0153 0.0845 0.047 Uiso 1 1 calc R U . . .
H39B H 0.6664 -0.0262 0.1325 0.047 Uiso 1 1 calc R U . . .
H39C H 0.5787 0.0836 0.1216 0.047 Uiso 1 1 calc R U . . .
C40 C 0.54000(17) -0.12449(14) 0.22974(13) 0.0348(4) Uani 1 1 d . . . . .
H40A H 0.4956 -0.1358 0.2793 0.052 Uiso 1 1 calc R U . . .
H40B H 0.6228 -0.1558 0.2387 0.052 Uiso 1 1 calc R U . . .
H40C H 0.5115 -0.1556 0.1824 0.052 Uiso 1 1 calc R U . . .
C41 C 0.57482(13) 0.15740(12) 0.37471(10) 0.0209(3) Uani 1 1 d . . . . .
C42 C 0.52838(14) 0.17203(13) 0.45549(10) 0.0240(3) Uani 1 1 d . . . . .
C43 C 0.60317(16) 0.15629(14) 0.52326(11) 0.0293(4) Uani 1 1 d . . . . .
H43 H 0.5710 0.1669 0.5772 0.035 Uiso 1 1 calc R U . . .
C44 C 0.72365(15) 0.12548(14) 0.51475(11) 0.0289(4) Uani 1 1 d . . . . .
C45 C 0.76823(14) 0.10642(14) 0.43564(11) 0.0275(4) Uani 1 1 d . . . . .
H45 H 0.8499 0.0819 0.4290 0.033 Uiso 1 1 calc R U . . .
C46 C 0.69712(14) 0.12206(13) 0.36558(10) 0.0234(3) Uani 1 1 d . . . . .
C47 C 0.39812(15) 0.20989(15) 0.46966(11) 0.0313(4) Uani 1 1 d . . . . .
H47 H 0.3588 0.2066 0.4155 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3699(2) 0.3213(2) 0.4932(2) 0.0610(7) Uani 1 1 d . . . . .
H48A H 0.4009 0.3270 0.5485 0.092 Uiso 1 1 calc R U . . .
H48B H 0.2852 0.3476 0.4932 0.092 Uiso 1 1 calc R U . . .
H48C H 0.4055 0.3615 0.4530 0.092 Uiso 1 1 calc R U . . .
C49 C 0.34955(19) 0.1420(2) 0.53152(14) 0.0522(6) Uani 1 1 d . . . . .
H49A H 0.3815 0.1473 0.5866 0.078 Uiso 1 1 calc R U . . .
H49B H 0.3715 0.0707 0.5146 0.078 Uiso 1 1 calc R U . . .
H49C H 0.2644 0.1643 0.5332 0.078 Uiso 1 1 calc R U . . .
C50 C 0.80284(17) 0.11014(16) 0.59021(12) 0.0365(4) Uani 1 1 d . . . . .
H50 H 0.7557 0.1437 0.6376 0.044 Uiso 1 1 calc R U . . .
C51 C 0.9061(2) 0.16031(18) 0.57817(15) 0.0501(6) Uani 1 1 d . . . . .
H51A H 0.9606 0.1219 0.5383 0.075 Uiso 1 1 calc R U . . .
H51B H 0.9459 0.1602 0.6312 0.075 Uiso 1 1 calc R U . . .
H51C H 0.8782 0.2311 0.5573 0.075 Uiso 1 1 calc R U . . .
C52 C 0.8438(2) -0.00320(18) 0.61329(14) 0.0476(5) Uani 1 1 d . . . . .
H52A H 0.7759 -0.0326 0.6244 0.071 Uiso 1 1 calc R U . . .
H52B H 0.8928 -0.0115 0.6629 0.071 Uiso 1 1 calc R U . . .
H52C H 0.8888 -0.0386 0.5674 0.071 Uiso 1 1 calc R U . . .
C53 C 0.75599(14) 0.09798(14) 0.28233(10) 0.0270(4) Uani 1 1 d . . . . .
H53 H 0.6939 0.1131 0.2388 0.032 Uiso 1 1 calc R U . . .
C54 C 0.84350(17) 0.16381(17) 0.26164(13) 0.0383(4) Uani 1 1 d . . . . .
H54A H 0.8038 0.2364 0.2618 0.057 Uiso 1 1 calc R U . . .
H54B H 0.8769 0.1471 0.2068 0.057 Uiso 1 1 calc R U . . .
H54C H 0.9059 0.1501 0.3031 0.057 Uiso 1 1 calc R U . . .
C55 C 0.81552(16) -0.01592(16) 0.27894(12) 0.0355(4) Uani 1 1 d . . . . .
H55A H 0.8799 -0.0321 0.3188 0.053 Uiso 1 1 calc R U . . .
H55B H 0.8459 -0.0312 0.2231 0.053 Uiso 1 1 calc R U . . .
H55C H 0.7588 -0.0573 0.2928 0.053 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 1.8700(18) . ?
Si1 C11 1.8846(17) . ?
Si1 Si2 2.1525(6) . ?
Si2 C26 1.8874(16) . ?
Si2 C41 1.8875(16) . ?
C1 C2 1.378(3) . ?
C1 C10 1.408(3) . ?
C2 C9B 1.304(6) . ?
C2 C3A 1.520(3) . ?
C2 H2 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.3900 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.411(4) . ?
C9A C10 1.369(4) . ?
C9A H9A 0.9500 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C3B C10 1.492(3) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.407(7) . ?
C9B H9B 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.411(2) . ?
C11 C12 1.421(2) . ?
C12 C13 1.398(3) . ?
C12 C17 1.523(2) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C20 1.524(3) . ?
C15 C16 1.398(2) . ?
C15 H15 0.9500 . ?
C16 C23 1.519(2) . ?
C17 C19 1.526(3) . ?
C17 C18 1.528(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.514(3) . ?
C20 C21 1.516(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.517(3) . ?
C23 C24 1.527(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.416(2) . ?
C26 C27 1.426(2) . ?
C27 C28 1.399(2) . ?
C27 C32 1.520(2) . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(2) . ?
C29 C35 1.514(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 C38 1.522(2) . ?
C32 C33 1.526(3) . ?
C32 C34 1.534(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.522(3) . ?
C35 C36 1.528(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.532(2) . ?
C38 C39 1.533(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.415(2) . ?
C41 C46 1.419(2) . ?
C42 C43 1.390(2) . ?
C42 C47 1.521(2) . ?
C43 C44 1.392(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(2) . ?
C44 C50 1.520(2) . ?
C45 C46 1.395(2) . ?
C45 H45 0.9500 . ?
C46 C53 1.520(2) . ?
C47 C48 1.516(3) . ?
C47 C49 1.523(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.520(3) . ?
C50 C51 1.525(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.529(3) . ?
C53 C55 1.532(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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 C11 115.91(8) . . ?
C1 Si1 Si2 120.06(6) . . ?
C11 Si1 Si2 122.54(5) . . ?
C26 Si2 C41 124.14(7) . . ?
C26 Si2 Si1 120.50(5) . . ?
C41 Si2 Si1 115.25(5) . . ?
C2 C1 C10 118.02(19) . . ?
C2 C1 Si1 120.30(17) . . ?
C10 C1 Si1 121.68(15) . . ?
C9B C2 C1 135.2(4) . . ?
C1 C2 C3A 115.2(2) . . ?
C1 C2 H2 122.4 . . ?
C3A C2 H2 122.4 . . ?
C4A C3A C8A 120.0 . . ?
C4A C3A C2 116.55(16) . . ?
C8A C3A C2 123.43(16) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C8A C3A 120.0 . . ?
C7A C8A C9A 121.74(19) . . ?
C3A C8A C9A 118.19(19) . . ?
C10 C9A C8A 117.1(3) . . ?
C10 C9A H9A 121.4 . . ?
C8A C9A H9A 121.4 . . ?
C4B C3B C8B 120.0 . . ?
C4B C3B C10 110.4(3) . . ?
C8B C3B C10 129.5(3) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B C9B 122.5(4) . . ?
C3B C8B C9B 117.5(4) . . ?
C2 C9B C8B 111.0(5) . . ?
C2 C9B H9B 124.5 . . ?
C8B C9B H9B 124.5 . . ?
C9A C10 C1 127.7(3) . . ?
C1 C10 C3B 107.7(2) . . ?
C9A C10 H10 116.1 . . ?
C1 C10 H10 116.1 . . ?
C16 C11 C12 118.48(15) . . ?
C16 C11 Si1 122.24(12) . . ?
C12 C11 Si1 119.13(13) . . ?
C13 C12 C11 119.53(16) . . ?
C13 C12 C17 118.75(15) . . ?
C11 C12 C17 121.71(16) . . ?
C14 C13 C12 122.14(16) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 117.75(16) . . ?
C15 C14 C20 120.09(17) . . ?
C13 C14 C20 122.16(17) . . ?
C14 C15 C16 122.59(17) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 119.50(15) . . ?
C15 C16 C23 118.12(15) . . ?
C11 C16 C23 122.38(15) . . ?
C12 C17 C19 111.69(16) . . ?
C12 C17 C18 112.13(16) . . ?
C19 C17 C18 110.80(17) . . ?
C12 C17 H17 107.3 . . ?
C19 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.54(19) . . ?
C22 C20 C14 112.47(18) . . ?
C21 C20 C14 111.33(18) . . ?
C22 C20 H20 107.0 . . ?
C21 C20 H20 107.0 . . ?
C14 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C16 112.36(16) . . ?
C25 C23 C24 110.33(17) . . ?
C16 C23 C24 111.09(15) . . ?
C25 C23 H23 107.6 . . ?
C16 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.25(14) . . ?
C31 C26 Si2 119.15(11) . . ?
C27 C26 Si2 122.34(12) . . ?
C28 C27 C26 119.10(15) . . ?
C28 C27 C32 116.67(14) . . ?
C26 C27 C32 124.23(14) . . ?
C29 C28 C27 122.49(15) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 118.07(15) . . ?
C28 C29 C35 121.47(15) . . ?
C30 C29 C35 120.44(15) . . ?
C31 C30 C29 121.99(15) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C26 120.00(14) . . ?
C30 C31 C38 117.82(14) . . ?
C26 C31 C38 122.04(14) . . ?
C27 C32 C33 112.45(15) . . ?
C27 C32 C34 111.17(14) . . ?
C33 C32 C34 109.55(15) . . ?
C27 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C37 111.89(15) . . ?
C29 C35 C36 110.16(15) . . ?
C37 C35 C36 110.96(17) . . ?
C29 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 C40 113.53(14) . . ?
C31 C38 C39 109.61(14) . . ?
C40 C38 C39 110.11(15) . . ?
C31 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.53(14) . . ?
C42 C41 Si2 116.71(11) . . ?
C46 C41 Si2 123.52(12) . . ?
C43 C42 C41 119.69(15) . . ?
C43 C42 C47 119.01(15) . . ?
C41 C42 C47 121.23(14) . . ?
C42 C43 C44 122.20(16) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C45 C44 C43 117.77(15) . . ?
C45 C44 C50 121.46(16) . . ?
C43 C44 C50 120.74(16) . . ?
C44 C45 C46 122.22(15) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 119.46(15) . . ?
C45 C46 C53 117.39(14) . . ?
C41 C46 C53 123.14(14) . . ?
C48 C47 C42 110.62(16) . . ?
C48 C47 C49 112.38(19) . . ?
C42 C47 C49 112.65(16) . . ?
C48 C47 H47 106.9 . . ?
C42 C47 H47 106.9 . . ?
C49 C47 H47 106.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 C52 110.63(17) . . ?
C44 C50 C51 112.35(17) . . ?
C52 C50 C51 111.01(18) . . ?
C44 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 C54 112.62(15) . . ?
C46 C53 C55 110.77(15) . . ?
C54 C53 C55 110.20(15) . . ?
C46 C53 H53 107.7 . . ?
C54 C53 H53 107.7 . . ?
C55 C53 H53 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.054

_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_sh3697
_database_code_depnum_ccdc_archive 'CCDC 1529971'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H146 Si4, 4(C6 H6)'
_chemical_formula_sum            'C128 H170 Si4'
_chemical_formula_weight         1820.99

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                   11.0556(12)
_cell_length_b                   13.8116(15)
_cell_length_c                   20.163(2)
_cell_angle_alpha                76.026(4)
_cell_angle_beta                 80.911(4)
_cell_angle_gamma                72.584(3)
_cell_volume                     2838.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.41

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            39573
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.045
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11469
_reflns_number_gt                8008
_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)+(0.0556P)²+1.5234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11469
_refine_ls_number_parameters     961
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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 0.28286(5) 0.73467(4) 0.32990(3) 0.02803(15) Uani 1 1 d . . . . .
Si2 Si 0.17228(5) 0.82116(4) 0.24525(3) 0.03091(16) Uani 1 1 d . . . . .
C1 C 0.34636(18) 0.80760(14) 0.37604(10) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.47184(19) 0.77388(14) 0.39384(11) 0.0293(5) Uani 1 1 d . . . . .
H1 H 0.530(2) 0.7102(16) 0.3812(10) 0.032(6) Uiso 1 1 d . . . . .
C3 C 0.5172(2) 0.82995(15) 0.42740(12) 0.0328(5) Uani 1 1 d . . . . .
H2 H 0.603(2) 0.8081(17) 0.4380(11) 0.039(6) Uiso 1 1 d . . . . .
C4 C 0.43767(19) 0.92044(14) 0.44625(11) 0.0281(5) Uani 1 1 d . . . . .
C5 C 0.31169(19) 0.95421(14) 0.42981(11) 0.0280(5) Uani 1 1 d . . . . .
H3 H 0.255(2) 1.0184(17) 0.4425(11) 0.034(6) Uiso 1 1 d . . . . .
C6 C 0.26759(18) 0.89879(14) 0.39513(11) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.180(2) 0.9245(16) 0.3826(10) 0.030(5) Uiso 1 1 d . . . . .
C7 C 0.4824(2) 0.97663(15) 0.48378(12) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.35984(17) 0.59132(14) 0.34395(11) 0.0248(4) Uani 1 1 d . . . . .
C9 C 0.33230(17) 0.53027(15) 0.40818(11) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.38078(18) 0.42220(15) 0.41882(12) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.3611(19) 0.3822(15) 0.4632(11) 0.023(5) Uiso 1 1 d . . . . .
C11 C 0.45574(18) 0.37368(14) 0.36841(11) 0.0285(5) Uani 1 1 d . . . . .
C12 C 0.48485(19) 0.43447(16) 0.30628(12) 0.0318(5) Uani 1 1 d . . . . .
H6 H 0.538(2) 0.4029(17) 0.2715(11) 0.035(6) Uiso 1 1 d . . . . .
C13 C 0.43944(18) 0.54256(15) 0.29245(11) 0.0288(5) Uani 1 1 d . . . . .
C14 C 0.25089(18) 0.57660(15) 0.46714(12) 0.0297(5) Uani 1 1 d . . . . .
H7 H 0.225(2) 0.6505(18) 0.4527(11) 0.038(6) Uiso 1 1 d . . . . .
C15 C 0.1268(2) 0.5467(2) 0.48421(18) 0.0497(7) Uani 1 1 d . . . . .
H8 H 0.080(2) 0.5742(19) 0.5232(12) 0.045(7) Uiso 1 1 d . . . . .
H9 H 0.144(3) 0.473(2) 0.4976(13) 0.055(8) Uiso 1 1 d . . . . .
H10 H 0.072(3) 0.570(2) 0.4438(17) 0.087(11) Uiso 1 1 d . . . . .
C16 C 0.3224(2) 0.5490(2) 0.53045(15) 0.0458(6) Uani 1 1 d . . . . .
H11 H 0.402(3) 0.571(2) 0.5178(13) 0.058(8) Uiso 1 1 d . . . . .
H12 H 0.271(2) 0.5835(19) 0.5662(13) 0.050(7) Uiso 1 1 d . . . . .
H13 H 0.346(3) 0.472(2) 0.5484(13) 0.060(8) Uiso 1 1 d . . . . .
C17 C 0.5091(2) 0.25593(15) 0.38276(13) 0.0329(5) Uani 1 1 d . . . . .
H14 H 0.462(2) 0.2298(16) 0.4251(11) 0.029(6) Uiso 1 1 d . . . . .
C18 C 0.6483(2) 0.22512(18) 0.39833(15) 0.0396(6) Uani 1 1 d . . . . .
H15 H 0.699(3) 0.252(2) 0.3559(14) 0.056(8) Uiso 1 1 d . . . . .
H16 H 0.657(2) 0.2497(17) 0.4388(12) 0.037(6) Uiso 1 1 d . . . . .
H17 H 0.679(2) 0.1489(19) 0.4113(11) 0.041(6) Uiso 1 1 d . . . . .
C19 C 0.4952(3) 0.20802(18) 0.32472(15) 0.0445(6) Uani 1 1 d . . . . .
H18 H 0.547(2) 0.2281(18) 0.2821(13) 0.046(7) Uiso 1 1 d . . . . .
H19 H 0.408(3) 0.230(2) 0.3131(13) 0.052(7) Uiso 1 1 d . . . . .
H20 H 0.521(2) 0.135(2) 0.3373(12) 0.048(7) Uiso 1 1 d . . . . .
C20 C 0.4821(2) 0.60512(17) 0.22447(12) 0.0389(5) Uani 1 1 d D U . . .
H20A H 0.4034 0.6594 0.2089 0.047 Uiso 0.782(5) 1 calc R U P A 1
H20B H 0.4452 0.6807 0.2242 0.047 Uiso 0.218(5) 1 calc R U P A 2
C21A C 0.5321(3) 0.5466(2) 0.16591(16) 0.0419(8) Uani 0.782(5) 1 d D U P A 1
H21A H 0.4721 0.5089 0.1621 0.063 Uiso 0.782(5) 1 calc R U P A 1
H21B H 0.5411 0.5961 0.1228 0.063 Uiso 0.782(5) 1 calc R U P A 1
H21C H 0.6152 0.4974 0.1753 0.063 Uiso 0.782(5) 1 calc R U P A 1
C22A C 0.5716(4) 0.6638(3) 0.23178(19) 0.0591(11) Uani 0.782(5) 1 d D U P A 1
H22A H 0.5957 0.7025 0.1866 0.089 Uiso 0.782(5) 1 calc R U P A 1
H22B H 0.5297 0.7124 0.2621 0.089 Uiso 0.782(5) 1 calc R U P A 1
H22C H 0.6480 0.6151 0.2514 0.089 Uiso 0.782(5) 1 calc R U P A 1
C21B C 0.4535(16) 0.5834(11) 0.1648(6) 0.058(3) Uani 0.218(5) 1 d D U P A 2
H21D H 0.4849 0.6276 0.1242 0.087 Uiso 0.218(5) 1 calc R U P A 2
H21E H 0.4947 0.5104 0.1633 0.087 Uiso 0.218(5) 1 calc R U P A 2
H21F H 0.3611 0.5970 0.1655 0.087 Uiso 0.218(5) 1 calc R U P A 2
C22B C 0.6358(10) 0.5730(12) 0.2324(8) 0.067(3) Uani 0.218(5) 1 d D U P A 2
H22D H 0.6494 0.5899 0.2747 0.101 Uiso 0.218(5) 1 calc R U P A 2
H22E H 0.6716 0.4984 0.2345 0.101 Uiso 0.218(5) 1 calc R U P A 2
H22F H 0.6778 0.6115 0.1929 0.101 Uiso 0.218(5) 1 calc R U P A 2
C23 C 0.11268(18) 0.96709(15) 0.22634(11) 0.0305(5) Uani 1 1 d . . . . .
C24 C 0.1940(2) 1.03230(16) 0.19981(11) 0.0328(5) Uani 1 1 d . . . . .
C25 C 0.1408(2) 1.13871(17) 0.17678(12) 0.0369(5) Uani 1 1 d . . . . .
C26 C 0.0100(2) 1.18311(17) 0.17996(12) 0.0403(6) Uani 1 1 d . . . . .
C27 C -0.0684(2) 1.11985(18) 0.20799(13) 0.0426(6) Uani 1 1 d . . . . .
C28 C -0.0207(2) 1.01298(17) 0.23143(12) 0.0376(6) Uani 1 1 d . . . . .
C29 C 0.3389(2) 0.99265(17) 0.19595(12) 0.0379(5) Uani 1 1 d . . . . .
C30 C 0.3920(3) 1.0388(2) 0.24244(15) 0.0447(6) Uani 1 1 d . . . . .
C31 C 0.4021(3) 1.0140(3) 0.12322(16) 0.0562(7) Uani 1 1 d . . . . .
C32 C -0.0449(3) 1.29937(19) 0.15436(14) 0.0468(7) Uani 1 1 d . . . . .
C33 C -0.0840(4) 1.3554(2) 0.21395(18) 0.0702(11) Uani 1 1 d . . . . .
C34 C -0.1563(4) 1.3248(3) 0.1118(2) 0.0645(10) Uani 1 1 d . . . . .
C35 C -0.1141(2) 0.95035(19) 0.26228(15) 0.0467(7) Uani 1 1 d . . . . .
C36 C -0.2038(3) 0.9538(3) 0.2106(2) 0.0726(11) Uani 1 1 d . . . . .
C37 C -0.1894(3) 0.9834(3) 0.3271(2) 0.0625(9) Uani 1 1 d . . . . .
C38 C 0.09453(19) 0.76404(17) 0.19296(13) 0.0395(6) Uani 1 1 d . . . . .
C39A C 0.0151(6) 0.7130(4) 0.2100(3) 0.0241(10) Uani 0.520(4) 1 d D U P B 1
C40A C -0.0574(5) 0.6970(4) 0.1641(3) 0.0259(9) Uani 0.520(4) 1 d D U P B 1
H40A H -0.1160 0.6566 0.1814 0.031 Uiso 0.520(4) 1 calc R U P B 1
C41A C -0.0454(5) 0.7390(4) 0.0942(2) 0.0292(9) Uani 0.520(4) 1 d D U P B 1
C42A C 0.0449(5) 0.7939(4) 0.0693(3) 0.0285(9) Uani 0.520(4) 1 d D U P B 1
H42A H 0.0563 0.8204 0.0214 0.034 Uiso 0.520(4) 1 calc R U P B 1
C43A C 0.1188(6) 0.8109(4) 0.1127(3) 0.0238(11) Uani 0.520(4) 1 d D U P B 1
C44A C -0.0005(5) 0.6609(4) 0.2852(3) 0.0243(11) Uani 0.520(4) 1 d D U P B 1
H44A H 0.0451 0.6903 0.3111 0.029 Uiso 0.520(4) 1 calc R U P B 1
C45A C 0.0645(8) 0.5440(5) 0.2952(3) 0.0353(14) Uani 0.520(4) 1 d D U P B 1
H45A H 0.0537 0.5115 0.3438 0.053 Uiso 0.520(4) 1 calc R U P B 1
H45B H 0.0259 0.5132 0.2679 0.053 Uiso 0.520(4) 1 calc R U P B 1
H45C H 0.1555 0.5328 0.2801 0.053 Uiso 0.520(4) 1 calc R U P B 1
C46A C -0.1393(6) 0.6822(5) 0.3161(3) 0.0386(14) Uani 0.520(4) 1 d D U P B 1
H46A H -0.1428 0.6466 0.3644 0.058 Uiso 0.520(4) 1 calc R U P B 1
H46B H -0.1759 0.7570 0.3128 0.058 Uiso 0.520(4) 1 calc R U P B 1
H46C H -0.1879 0.6566 0.2909 0.058 Uiso 0.520(4) 1 calc R U P B 1
C47A C -0.1304(4) 0.7273(4) 0.0454(3) 0.0399(10) Uani 0.520(4) 1 d D U P B 1
H47A H -0.1017 0.7580 -0.0026 0.048 Uiso 0.520(4) 1 calc R U P B 1
C48A C -0.1215(7) 0.6140(6) 0.0491(5) 0.0584(19) Uani 0.520(4) 1 d D U P B 1
H48A H -0.1770 0.6096 0.0173 0.088 Uiso 0.520(4) 1 calc R U P B 1
H48B H -0.0333 0.5771 0.0366 0.088 Uiso 0.520(4) 1 calc R U P B 1
H48C H -0.1483 0.5825 0.0960 0.088 Uiso 0.520(4) 1 calc R U P B 1
C49A C -0.2696(6) 0.7884(6) 0.0624(3) 0.0467(16) Uani 0.520(4) 1 d D U P B 1
H49A H -0.2735 0.8611 0.0597 0.070 Uiso 0.520(4) 1 calc R U P B 1
H49B H -0.3234 0.7846 0.0294 0.070 Uiso 0.520(4) 1 calc R U P B 1
H49C H -0.3000 0.7583 0.1089 0.070 Uiso 0.520(4) 1 calc R U P B 1
C50A C 0.2180(6) 0.8683(5) 0.0810(4) 0.0309(12) Uani 0.520(4) 1 d D U P B 1
H50A H 0.2610 0.8752 0.1191 0.037 Uiso 0.520(4) 1 calc R U P B 1
C51A C 0.3195(9) 0.8073(6) 0.0340(5) 0.0471(17) Uani 0.520(4) 1 d D U P B 1
H51A H 0.3826 0.8458 0.0141 0.071 Uiso 0.520(4) 1 calc R U P B 1
H51B H 0.3617 0.7394 0.0607 0.071 Uiso 0.520(4) 1 calc R U P B 1
H51C H 0.2790 0.7977 -0.0029 0.071 Uiso 0.520(4) 1 calc R U P B 1
C52A C 0.1615(8) 0.9770(5) 0.0400(5) 0.0449(16) Uani 0.520(4) 1 d D U P B 1
H52A H 0.2297 1.0103 0.0209 0.067 Uiso 0.520(4) 1 calc R U P B 1
H52B H 0.1180 0.9722 0.0026 0.067 Uiso 0.520(4) 1 calc R U P B 1
H52C H 0.1003 1.0182 0.0703 0.067 Uiso 0.520(4) 1 calc R U P B 1
C39B C 0.0083(6) 0.6879(4) 0.2333(3) 0.0202(10) Uani 0.480(4) 1 d D U P B 2
C40B C -0.0674(5) 0.6666(4) 0.1924(3) 0.0240(10) Uani 0.480(4) 1 d D U P B 2
H40B H -0.1219 0.6239 0.2135 0.029 Uiso 0.480(4) 1 calc R U P B 2
C41B C -0.0659(4) 0.7054(4) 0.1220(3) 0.0270(9) Uani 0.480(4) 1 d D U P B 2
C42B C 0.0190(5) 0.7630(4) 0.0912(3) 0.0263(10) Uani 0.480(4) 1 d D U P B 2
H42B H 0.0248 0.7870 0.0428 0.032 Uiso 0.480(4) 1 calc R U P B 2
C43B C 0.0965(6) 0.7862(5) 0.1306(3) 0.0248(11) Uani 0.480(4) 1 d D U P B 2
C44B C 0.0022(6) 0.6367(5) 0.3090(3) 0.0252(11) Uani 0.480(4) 1 d D U P B 2
H44B H 0.0502 0.6677 0.3323 0.030 Uiso 0.480(4) 1 calc R U P B 2
C45B C 0.0674(9) 0.5202(5) 0.3194(4) 0.0324(15) Uani 0.480(4) 1 d D U P B 2
H45D H 0.0622 0.4889 0.3685 0.049 Uiso 0.480(4) 1 calc R U P B 2
H45E H 0.0248 0.4879 0.2952 0.049 Uiso 0.480(4) 1 calc R U P B 2
H45F H 0.1570 0.5090 0.3012 0.049 Uiso 0.480(4) 1 calc R U P B 2
C46B C -0.1337(6) 0.6550(5) 0.3440(3) 0.0337(13) Uani 0.480(4) 1 d D U P B 2
H46D H -0.1316 0.6202 0.3925 0.051 Uiso 0.480(4) 1 calc R U P B 2
H46E H -0.1726 0.7296 0.3405 0.051 Uiso 0.480(4) 1 calc R U P B 2
H46F H -0.1840 0.6268 0.3215 0.051 Uiso 0.480(4) 1 calc R U P B 2
C47B C -0.1532(4) 0.6807(4) 0.0807(3) 0.0354(10) Uani 0.480(4) 1 d D U P B 2
H47B H -0.2111 0.6453 0.1144 0.043 Uiso 0.480(4) 1 calc R U P B 2
C48B C -0.0760(8) 0.6044(7) 0.0358(5) 0.0500(18) Uani 0.480(4) 1 d D U P B 2
H48D H -0.0230 0.5434 0.0642 0.075 Uiso 0.480(4) 1 calc R U P B 2
H48E H -0.1341 0.5830 0.0139 0.075 Uiso 0.480(4) 1 calc R U P B 2
H48F H -0.0214 0.6380 0.0003 0.075 Uiso 0.480(4) 1 calc R U P B 2
C49B C -0.2365(8) 0.7764(6) 0.0387(4) 0.0544(19) Uani 0.480(4) 1 d D U P B 2
H49D H -0.2902 0.7557 0.0134 0.082 Uiso 0.480(4) 1 calc R U P B 2
H49E H -0.2906 0.8208 0.0693 0.082 Uiso 0.480(4) 1 calc R U P B 2
H49F H -0.1828 0.8147 0.0061 0.082 Uiso 0.480(4) 1 calc R U P B 2
C50B C 0.1911(7) 0.8460(5) 0.0925(4) 0.0294(13) Uani 0.480(4) 1 d D U P B 2
H50B H 0.2351 0.8570 0.1286 0.035 Uiso 0.480(4) 1 calc R U P B 2
C51B C 0.2954(9) 0.7811(6) 0.0483(5) 0.0446(17) Uani 0.480(4) 1 d D U P B 2
H51D H 0.3546 0.8215 0.0246 0.067 Uiso 0.480(4) 1 calc R U P B 2
H51E H 0.3418 0.7176 0.0778 0.067 Uiso 0.480(4) 1 calc R U P B 2
H51F H 0.2562 0.7628 0.0145 0.067 Uiso 0.480(4) 1 calc R U P B 2
C52B C 0.1261(8) 0.9541(5) 0.0531(4) 0.0416(16) Uani 0.480(4) 1 d D U P B 2
H52D H 0.1908 0.9891 0.0297 0.062 Uiso 0.480(4) 1 calc R U P B 2
H52E H 0.0760 0.9478 0.0192 0.062 Uiso 0.480(4) 1 calc R U P B 2
H52F H 0.0698 0.9946 0.0853 0.062 Uiso 0.480(4) 1 calc R U P B 2
H21 H 0.198(2) 1.1830(19) 0.1572(12) 0.043(7) Uiso 1 1 d . . . . .
H22 H -0.161(2) 1.1462(19) 0.2124(12) 0.048(7) Uiso 1 1 d . . . . .
H23 H 0.362(2) 0.9177(18) 0.2126(11) 0.041(6) Uiso 1 1 d . . . . .
H24 H 0.357(3) 1.028(2) 0.2914(14) 0.055(8) Uiso 1 1 d . . . . .
H25 H 0.481(3) 1.0058(19) 0.2416(12) 0.046(7) Uiso 1 1 d . . . . .
H26 H 0.375(3) 1.112(2) 0.2265(13) 0.056(8) Uiso 1 1 d . . . . .
H27 H 0.494(3) 0.988(2) 0.1239(13) 0.064(8) Uiso 1 1 d . . . . .
H28 H 0.386(3) 1.088(2) 0.1038(14) 0.060(8) Uiso 1 1 d . . . . .
H29 H 0.374(3) 0.984(3) 0.0899(17) 0.087(11) Uiso 1 1 d . . . . .
H30 H 0.020(2) 1.3220(18) 0.1263(12) 0.039(7) Uiso 1 1 d . . . . .
H31 H -0.112(3) 1.430(2) 0.1949(13) 0.060(8) Uiso 1 1 d . . . . .
H32 H -0.018(3) 1.343(3) 0.2417(18) 0.088(11) Uiso 1 1 d . . . . .
H33 H -0.148(4) 1.330(3) 0.247(2) 0.132(19) Uiso 1 1 d . . . . .
H34 H -0.185(3) 1.400(2) 0.0901(14) 0.067(8) Uiso 1 1 d . . . . .
H35 H -0.224(3) 1.312(2) 0.1411(16) 0.069(11) Uiso 1 1 d . . . . .
H36 H -0.135(3) 1.286(2) 0.0755(15) 0.070(9) Uiso 1 1 d . . . . .
H37 H -0.065(2) 0.8780(17) 0.2774(11) 0.035(6) Uiso 1 1 d . . . . .
H38 H -0.156(3) 0.932(3) 0.1697(17) 0.090(12) Uiso 1 1 d . . . . .
H39 H -0.260(3) 1.026(2) 0.1958(14) 0.065(8) Uiso 1 1 d . . . . .
H40 H -0.263(4) 0.912(3) 0.2309(17) 0.092(12) Uiso 1 1 d . . . . .
H41 H -0.135(3) 0.976(2) 0.3633(14) 0.059(8) Uiso 1 1 d . . . . .
H42 H -0.238(3) 1.053(2) 0.3154(14) 0.070(9) Uiso 1 1 d . . . . .
H43 H -0.248(3) 0.940(3) 0.3498(16) 0.087(11) Uiso 1 1 d . . . . .
H44 H 0.282(4) 0.354(3) 0.214(2) 0.115(14) Uiso 1 1 d . . . . .
H45 H 0.451(3) 0.263(3) 0.1565(17) 0.092(11) Uiso 1 1 d . . . . .
H46 H 0.501(4) 0.327(3) 0.0426(18) 0.102(12) Uiso 1 1 d . . . . .
H47 H 0.385(3) 0.481(2) -0.0140(17) 0.083(11) Uiso 1 1 d . . . . .
H48 H 0.209(3) 0.580(3) 0.0453(16) 0.087(10) Uiso 1 1 d . . . . .
H49 H 0.152(3) 0.511(3) 0.1591(17) 0.096(11) Uiso 1 1 d . . . . .
H50 H 0.222(3) 0.282(2) 0.4032(14) 0.064(9) Uiso 1 1 d . . . . .
H51 H 0.134(3) 0.239(2) 0.5192(15) 0.064(9) Uiso 1 1 d . . . . .
H52 H -0.011(3) 0.153(2) 0.5464(14) 0.056(8) Uiso 1 1 d . . . . .
H53 H -0.083(3) 0.106(2) 0.4587(15) 0.073(10) Uiso 1 1 d . . . . .
H54 H 0.005(3) 0.146(2) 0.3450(14) 0.060(8) Uiso 1 1 d . . . . .
H55 H 0.156(3) 0.233(2) 0.3188(15) 0.066(9) Uiso 1 1 d . . . . .
C53 C 0.2986(3) 0.3789(3) 0.1668(2) 0.0833(11) Uani 1 1 d . . . . .
C54 C 0.4018(3) 0.3239(2) 0.1323(2) 0.0728(10) Uani 1 1 d . . . . .
C55 C 0.4343(3) 0.3635(3) 0.0653(2) 0.0736(11) Uani 1 1 d . . . . .
C56 C 0.3625(3) 0.4585(3) 0.03334(17) 0.0626(8) Uani 1 1 d . . . . .
C57 C 0.2599(3) 0.5120(2) 0.06840(16) 0.0548(7) Uani 1 1 d . . . . .
C58 C 0.2280(3) 0.4718(3) 0.13447(17) 0.0723(10) Uani 1 1 d . . . . .
C59 C 0.1596(3) 0.24757(19) 0.41557(18) 0.0528(7) Uani 1 1 d . . . . .
C60 C 0.1114(3) 0.2239(2) 0.48204(18) 0.0563(8) Uani 1 1 d . . . . .
C61 C 0.0197(3) 0.1710(2) 0.49857(18) 0.0585(8) Uani 1 1 d . . . . .
C62 C -0.0216(3) 0.1408(2) 0.44836(18) 0.0562(8) Uani 1 1 d . . . . .
C63 C 0.0276(3) 0.1638(2) 0.38148(17) 0.0525(7) Uani 1 1 d . . . . .
C64 C 0.1184(3) 0.2176(2) 0.36482(17) 0.0525(7) Uani 1 1 d . . . . .


_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 1.8587(18) . ?
Si1 C8 1.8765(18) . ?
Si1 Si2 2.1530(8) . ?
Si2 C23 1.885(2) . ?
Si2 C38 1.889(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.402(2) . ?
C2 C3 1.379(3) . ?
C2 H1 0.98(2) . ?
C3 C4 1.395(3) . ?
C3 H2 0.95(2) . ?
C4 C5 1.396(3) . ?
C4 C7 1.432(3) . ?
C5 C6 1.379(3) . ?
C5 H3 0.99(2) . ?
C6 H4 0.98(2) . ?
C7 C7 1.196(4) 2_676 ?
C8 C9 1.408(3) . ?
C8 C13 1.414(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.522(3) . ?
C10 C11 1.378(3) . ?
C10 H5 0.96(2) . ?
C11 C12 1.380(3) . ?
C11 C17 1.526(3) . ?
C12 C13 1.397(3) . ?
C12 H6 0.94(2) . ?
C13 C20 1.522(3) . ?
C14 C15 1.515(3) . ?
C14 C16 1.518(3) . ?
C14 H7 0.96(2) . ?
C15 H8 0.96(2) . ?
C15 H9 0.95(3) . ?
C15 H10 1.02(3) . ?
C16 H11 0.99(3) . ?
C16 H12 0.97(3) . ?
C16 H13 1.01(3) . ?
C17 C19 1.524(3) . ?
C17 C18 1.530(3) . ?
C17 H14 0.98(2) . ?
C18 H15 1.00(3) . ?
C18 H16 0.98(2) . ?
C18 H17 0.99(2) . ?
C19 H18 0.98(3) . ?
C19 H19 0.97(3) . ?
C19 H20 0.94(3) . ?
C20 C21B 1.410(11) . ?
C20 C22A 1.498(4) . ?
C20 C21A 1.530(3) . ?
C20 C22B 1.646(10) . ?
C20 H20A 1.0000 . ?
C20 H20B 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.416(3) . ?
C23 C28 1.418(3) . ?
C24 C25 1.400(3) . ?
C24 C29 1.526(3) . ?
C25 C26 1.389(3) . ?
C25 H21 0.99(3) . ?
C26 C27 1.376(4) . ?
C26 C32 1.526(3) . ?
C27 C28 1.399(3) . ?
C27 H22 0.97(3) . ?
C28 C35 1.508(4) . ?
C29 C31 1.522(4) . ?
C29 C30 1.522(3) . ?
C29 H23 0.97(2) . ?
C30 H24 0.99(3) . ?
C30 H25 0.95(3) . ?
C30 H26 0.96(3) . ?
C31 H27 0.98(3) . ?
C31 H28 0.97(3) . ?
C31 H29 0.99(3) . ?
C32 C34 1.519(4) . ?
C32 C33 1.521(4) . ?
C32 H30 0.92(2) . ?
C33 H31 0.98(3) . ?
C33 H32 0.94(4) . ?
C33 H33 0.98(5) . ?
C34 H34 1.00(3) . ?
C34 H35 0.91(3) . ?
C34 H36 0.97(3) . ?
C35 C37 1.526(4) . ?
C35 C36 1.532(4) . ?
C35 H37 0.98(2) . ?
C36 H38 0.97(3) . ?
C36 H39 1.01(3) . ?
C36 H40 0.97(4) . ?
C37 H41 0.99(3) . ?
C37 H42 0.94(3) . ?
C37 H43 1.01(4) . ?
C38 C43B 1.218(6) . ?
C38 C39A 1.242(6) . ?
C38 C43A 1.604(6) . ?
C38 C39B 1.618(6) . ?
C39A C40A 1.409(5) . ?
C39A C44A 1.521(5) . ?
C40A C41A 1.391(5) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.391(5) . ?
C41A C47A 1.529(5) . ?
C42A C43A 1.388(5) . ?
C42A H42A 0.9500 . ?
C43A C50A 1.514(5) . ?
C44A C46A 1.531(5) . ?
C44A C45A 1.536(5) . ?
C44A H44A 1.0000 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A C48A 1.521(6) . ?
C47A C49A 1.547(5) . ?
C47A H47A 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C52A 1.526(5) . ?
C50A C51A 1.534(5) . ?
C50A H50A 1.0000 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C39B C40B 1.398(5) . ?
C39B C44B 1.518(5) . ?
C40B C41B 1.391(5) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.387(5) . ?
C41B C47B 1.525(5) . ?
C42B C43B 1.403(5) . ?
C42B H42B 0.9500 . ?
C43B C50B 1.524(6) . ?
C44B C46B 1.531(6) . ?
C44B C45B 1.531(5) . ?
C44B H44B 1.0000 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B C49B 1.513(6) . ?
C47B C48B 1.529(6) . ?
C47B H47B 1.0000 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
C50B C52B 1.531(6) . ?
C50B C51B 1.540(6) . ?
C50B H50B 1.0000 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 C58 1.356(5) . ?
C53 C54 1.360(5) . ?
C53 H44 0.93(4) . ?
C54 C55 1.365(5) . ?
C54 H45 0.92(3) . ?
C55 C56 1.377(5) . ?
C55 H46 0.89(4) . ?
C56 C57 1.353(4) . ?
C56 H47 0.95(3) . ?
C57 C58 1.349(4) . ?
C57 H48 0.99(3) . ?
C58 H49 0.99(4) . ?
C59 C60 1.362(4) . ?
C59 C64 1.375(4) . ?
C59 H50 0.93(3) . ?
C60 C61 1.375(4) . ?
C60 H51 0.91(3) . ?
C61 C62 1.368(4) . ?
C61 H52 0.97(3) . ?
C62 C63 1.371(4) . ?
C62 H53 0.91(3) . ?
C63 C64 1.375(4) . ?
C63 H54 0.92(3) . ?
C64 H55 0.96(3) . ?

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 C8 115.69(8) . . ?
C1 Si1 Si2 117.96(6) . . ?
C8 Si1 Si2 123.78(6) . . ?
C23 Si2 C38 110.78(9) . . ?
C23 Si2 Si1 122.84(6) . . ?
C38 Si2 Si1 125.24(8) . . ?
C2 C1 C6 117.67(16) . . ?
C2 C1 Si1 122.17(13) . . ?
C6 C1 Si1 120.15(14) . . ?
C3 C2 C1 121.09(17) . . ?
C3 C2 H1 119.1(12) . . ?
C1 C2 H1 119.8(12) . . ?
C2 C3 C4 120.62(18) . . ?
C2 C3 H2 120.9(14) . . ?
C4 C3 H2 118.5(14) . . ?
C3 C4 C5 118.96(17) . . ?
C3 C4 C7 120.98(18) . . ?
C5 C4 C7 120.04(17) . . ?
C6 C5 C4 120.13(17) . . ?
C6 C5 H3 120.3(13) . . ?
C4 C5 H3 119.6(13) . . ?
C5 C6 C1 121.50(17) . . ?
C5 C6 H4 119.3(12) . . ?
C1 C6 H4 119.2(12) . . ?
C7 C7 C4 178.6(4) 2_676 . ?
C9 C8 C13 119.30(17) . . ?
C9 C8 Si1 117.66(13) . . ?
C13 C8 Si1 123.00(16) . . ?
C10 C9 C8 119.20(18) . . ?
C10 C9 C14 118.0(2) . . ?
C8 C9 C14 122.75(17) . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H5 120.4(11) . . ?
C9 C10 H5 117.7(12) . . ?
C10 C11 C12 118.31(18) . . ?
C10 C11 C17 120.2(2) . . ?
C12 C11 C17 121.42(18) . . ?
C11 C12 C13 122.49(19) . . ?
C11 C12 H6 119.7(13) . . ?
C13 C12 H6 117.9(13) . . ?
C12 C13 C8 118.7(2) . . ?
C12 C13 C20 119.65(18) . . ?
C8 C13 C20 121.58(17) . . ?
C15 C14 C16 111.0(2) . . ?
C15 C14 C9 111.79(17) . . ?
C16 C14 C9 112.14(17) . . ?
C15 C14 H7 103.7(14) . . ?
C16 C14 H7 108.8(13) . . ?
C9 C14 H7 109.0(13) . . ?
C14 C15 H8 109.2(15) . . ?
C14 C15 H9 109.6(17) . . ?
H8 C15 H9 106(2) . . ?
C14 C15 H10 113(2) . . ?
H8 C15 H10 111(2) . . ?
H9 C15 H10 107(2) . . ?
C14 C16 H11 109.0(15) . . ?
C14 C16 H12 110.7(14) . . ?
H11 C16 H12 110(2) . . ?
C14 C16 H13 110.3(15) . . ?
H11 C16 H13 108(2) . . ?
H12 C16 H13 109(2) . . ?
C19 C17 C11 112.81(19) . . ?
C19 C17 C18 110.85(19) . . ?
C11 C17 C18 110.39(18) . . ?
C19 C17 H14 110.3(13) . . ?
C11 C17 H14 106.0(12) . . ?
C18 C17 H14 106.2(13) . . ?
C17 C18 H15 107.9(15) . . ?
C17 C18 H16 111.1(13) . . ?
H15 C18 H16 113(2) . . ?
C17 C18 H17 109.1(14) . . ?
H15 C18 H17 110.7(19) . . ?
H16 C18 H17 104.8(18) . . ?
C17 C19 H18 112.8(15) . . ?
C17 C19 H19 111.4(15) . . ?
H18 C19 H19 106(2) . . ?
C17 C19 H20 110.4(15) . . ?
H18 C19 H20 107(2) . . ?
H19 C19 H20 109(2) . . ?
C21B C20 C13 116.1(6) . . ?
C22A C20 C13 113.1(2) . . ?
C22A C20 C21A 110.9(2) . . ?
C13 C20 C21A 116.1(2) . . ?
C21B C20 C22B 113.4(9) . . ?
C13 C20 C22B 99.2(5) . . ?
C22A C20 H20A 105.2 . . ?
C13 C20 H20A 105.2 . . ?
C21A C20 H20A 105.2 . . ?
C21B C20 H20B 109.3 . . ?
C13 C20 H20B 109.3 . . ?
C22B C20 H20B 109.3 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 C28 118.45(19) . . ?
C24 C23 Si2 122.88(14) . . ?
C28 C23 Si2 118.25(17) . . ?
C25 C24 C23 119.37(19) . . ?
C25 C24 C29 117.5(2) . . ?
C23 C24 C29 123.12(18) . . ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H21 119.3(14) . . ?
C24 C25 H21 118.6(14) . . ?
C27 C26 C25 118.2(2) . . ?
C27 C26 C32 121.0(2) . . ?
C25 C26 C32 120.7(3) . . ?
C26 C27 C28 122.2(2) . . ?
C26 C27 H22 122.4(15) . . ?
C28 C27 H22 115.4(15) . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 C35 118.28(19) . . ?
C23 C28 C35 122.1(2) . . ?
C31 C29 C30 109.8(2) . . ?
C31 C29 C24 113.0(2) . . ?
C30 C29 C24 110.72(19) . . ?
C31 C29 H23 107.3(13) . . ?
C30 C29 H23 107.2(13) . . ?
C24 C29 H23 108.6(14) . . ?
C29 C30 H24 115.7(16) . . ?
C29 C30 H25 106.8(15) . . ?
H24 C30 H25 107(2) . . ?
C29 C30 H26 110.1(16) . . ?
H24 C30 H26 106(2) . . ?
H25 C30 H26 111(2) . . ?
C29 C31 H27 109.5(16) . . ?
C29 C31 H28 112.1(16) . . ?
H27 C31 H28 105(2) . . ?
C29 C31 H29 115(2) . . ?
H27 C31 H29 109(2) . . ?
H28 C31 H29 106(2) . . ?
C34 C32 C33 110.0(2) . . ?
C34 C32 C26 113.0(2) . . ?
C33 C32 C26 110.8(2) . . ?
C34 C32 H30 107.7(15) . . ?
C33 C32 H30 109.2(15) . . ?
C26 C32 H30 105.8(15) . . ?
C32 C33 H31 107.9(16) . . ?
C32 C33 H32 114(2) . . ?
H31 C33 H32 109(3) . . ?
C32 C33 H33 112(3) . . ?
H31 C33 H33 113(3) . . ?
H32 C33 H33 102(3) . . ?
C32 C34 H34 112.8(17) . . ?
C32 C34 H35 107(2) . . ?
H34 C34 H35 105(3) . . ?
C32 C34 H36 111.1(17) . . ?
H34 C34 H36 108(2) . . ?
H35 C34 H36 113(3) . . ?
C28 C35 C37 111.8(2) . . ?
C28 C35 C36 112.2(3) . . ?
C37 C35 C36 110.8(2) . . ?
C28 C35 H37 108.0(13) . . ?
C37 C35 H37 105.2(13) . . ?
C36 C35 H37 108.5(13) . . ?
C35 C36 H38 111(2) . . ?
C35 C36 H39 111.2(16) . . ?
H38 C36 H39 107(3) . . ?
C35 C36 H40 111(2) . . ?
H38 C36 H40 111(3) . . ?
H39 C36 H40 105(3) . . ?
C35 C37 H41 113.0(16) . . ?
C35 C37 H42 108.6(18) . . ?
H41 C37 H42 109(2) . . ?
C35 C37 H43 112.7(18) . . ?
H41 C37 H43 104(3) . . ?
H42 C37 H43 109(3) . . ?
C39A C38 C43A 117.0(4) . . ?
C43B C38 C39B 116.8(4) . . ?
C43B C38 Si2 124.7(3) . . ?
C39A C38 Si2 131.4(3) . . ?
C43A C38 Si2 110.4(2) . . ?
C39B C38 Si2 118.2(2) . . ?
C38 C39A C40A 124.6(4) . . ?
C38 C39A C44A 117.3(4) . . ?
C40A C39A C44A 118.0(5) . . ?
C41A C40A C39A 121.6(4) . . ?
C41A C40A H40A 119.2 . . ?
C39A C40A H40A 119.2 . . ?
C42A C41A C40A 118.4(4) . . ?
C42A C41A C47A 120.2(4) . . ?
C40A C41A C47A 121.3(5) . . ?
C43A C42A C41A 121.8(4) . . ?
C43A C42A H42A 119.1 . . ?
C41A C42A H42A 119.1 . . ?
C42A C43A C50A 118.3(5) . . ?
C42A C43A C38 116.5(4) . . ?
C50A C43A C38 125.2(4) . . ?
C39A C44A C46A 113.5(4) . . ?
C39A C44A C45A 110.3(4) . . ?
C46A C44A C45A 111.3(5) . . ?
C39A C44A H44A 107.1 . . ?
C46A C44A H44A 107.1 . . ?
C45A C44A H44A 107.1 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C48A C47A C41A 111.8(5) . . ?
C48A C47A C49A 110.6(6) . . ?
C41A C47A C49A 109.3(4) . . ?
C48A C47A H47A 108.4 . . ?
C41A C47A H47A 108.4 . . ?
C49A C47A H47A 108.4 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C43A C50A C52A 113.1(4) . . ?
C43A C50A C51A 110.9(5) . . ?
C52A C50A C51A 108.7(5) . . ?
C43A C50A H50A 108.0 . . ?
C52A C50A H50A 108.0 . . ?
C51A C50A H50A 108.0 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C40B C39B C44B 117.2(5) . . ?
C40B C39B C38 114.9(4) . . ?
C44B C39B C38 127.9(4) . . ?
C41B C40B C39B 122.5(5) . . ?
C41B C40B H40B 118.7 . . ?
C39B C40B H40B 118.7 . . ?
C42B C41B C40B 118.2(4) . . ?
C42B C41B C47B 122.1(5) . . ?
C40B C41B C47B 119.7(4) . . ?
C41B C42B C43B 120.9(4) . . ?
C41B C42B H42B 119.6 . . ?
C43B C42B H42B 119.6 . . ?
C38 C43B C42B 126.1(5) . . ?
C38 C43B C50B 116.3(5) . . ?
C42B C43B C50B 117.6(5) . . ?
C39B C44B C46B 113.2(4) . . ?
C39B C44B C45B 111.0(4) . . ?
C46B C44B C45B 109.8(5) . . ?
C39B C44B H44B 107.5 . . ?
C46B C44B H44B 107.5 . . ?
C45B C44B H44B 107.5 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C49B C47B C41B 113.2(5) . . ?
C49B C47B C48B 111.3(6) . . ?
C41B C47B C48B 110.6(5) . . ?
C49B C47B H47B 107.1 . . ?
C41B C47B H47B 107.1 . . ?
C48B C47B H47B 107.1 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49D 109.5 . . ?
C47B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C47B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C43B C50B C52B 112.7(5) . . ?
C43B C50B C51B 111.4(5) . . ?
C52B C50B C51B 113.6(6) . . ?
C43B C50B H50B 106.1 . . ?
C52B C50B H50B 106.1 . . ?
C51B C50B H50B 106.1 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50B C52B H52D 109.5 . . ?
C50B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C50B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C58 C53 C54 120.0(4) . . ?
C58 C53 H44 121(2) . . ?
C54 C53 H44 118(2) . . ?
C53 C54 C55 119.5(3) . . ?
C53 C54 H45 118(2) . . ?
C55 C54 H45 123(2) . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H46 119(2) . . ?
C56 C55 H46 121(2) . . ?
C57 C56 C55 119.9(3) . . ?
C57 C56 H47 123(2) . . ?
C55 C56 H47 117.1(19) . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H48 120.6(19) . . ?
C56 C57 H48 119.6(19) . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 H49 119(2) . . ?
C53 C58 H49 120(2) . . ?
C60 C59 C64 120.3(3) . . ?
C60 C59 H50 121.8(17) . . ?
C64 C59 H50 117.9(18) . . ?
C59 C60 C61 120.0(3) . . ?
C59 C60 H51 126.6(19) . . ?
C61 C60 H51 113.3(19) . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H52 121.8(17) . . ?
C60 C61 H52 118.2(17) . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H53 120.7(19) . . ?
C63 C62 H53 119.2(19) . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H54 125.0(19) . . ?
C64 C63 H54 115.0(19) . . ?
C59 C64 C63 119.6(3) . . ?
C59 C64 H55 118.7(18) . . ?
C63 C64 H55 121.6(18) . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.043

_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_sh3659
_database_code_depnum_ccdc_archive 'CCDC 1529970'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H146 Si4'
_chemical_formula_sum            'C102 H146 Si4'
_chemical_formula_weight         1484.54

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                   37.053(5)
_cell_length_b                   18.096(2)
_cell_length_c                   15.4097(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.333(7)
_cell_angle_gamma                90
_cell_volume                     9625(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    1876
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.61

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             3256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.671
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(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            73251
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.180
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10663
_reflns_number_gt                6453
_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)+(0.0489P)²+6.6707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10663
_refine_ls_number_parameters     770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_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 0.61538(2) 0.17504(3) 0.72552(4) 0.02533(16) Uani 1 1 d . . . . .
Si2 Si 0.63041(2) 0.26918(3) 0.66097(4) 0.02300(15) Uani 1 1 d . . . . .
C1 C 0.57678(6) 0.11391(12) 0.64851(13) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.54900(7) 0.14092(14) 0.56638(16) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.51987(7) 0.09644(13) 0.50893(16) 0.0302(6) Uani 1 1 d . . . . .
C4 C 0.51616(5) 0.02311(11) 0.53016(13) 0.0188(4) Uani 1 1 d . . . . .
C5 C 0.54382(7) -0.00341(14) 0.61155(17) 0.0381(6) Uani 1 1 d . . . . .
C6 C 0.57331(7) 0.04070(13) 0.66899(17) 0.0335(6) Uani 1 1 d . . . . .
C7 C 0.63299(6) 0.15569(11) 0.85385(14) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.67244(6) 0.14249(11) 0.90676(14) 0.0222(5) Uani 1 1 d . . . . .
C9 C 0.68458(7) 0.13923(12) 1.00364(15) 0.0239(5) Uani 1 1 d . . . . .
C10 C 0.65877(6) 0.14553(12) 1.04968(14) 0.0256(5) Uani 1 1 d . . . . .
C11 C 0.61985(6) 0.15410(13) 0.99659(15) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.60628(6) 0.16007(12) 0.89996(14) 0.0259(5) Uani 1 1 d . . . . .
C13 C 0.70272(6) 0.13038(13) 0.86304(15) 0.0274(5) Uani 1 1 d . . . . .
C14 C 0.72862(8) 0.19734(17) 0.8740(2) 0.0402(6) Uani 1 1 d . . . . .
C15 C 0.72718(9) 0.06169(17) 0.9020(2) 0.0406(7) Uani 1 1 d . . . . .
C16 C 0.67263(7) 0.14498(13) 1.15503(14) 0.0276(5) Uani 1 1 d . . . . .
C17 C 0.66720(8) 0.22154(16) 1.18947(18) 0.0374(6) Uani 1 1 d . . . . .
C18 C 0.65245(8) 0.08618(17) 1.19170(18) 0.0384(6) Uani 1 1 d . . . . .
C19 C 0.56278(6) 0.16826(15) 0.84982(16) 0.0345(6) Uani 1 1 d . . . . .
C20 C 0.54650(9) 0.2360(2) 0.8813(2) 0.0520(8) Uani 1 1 d . . . . .
C21 C 0.54228(9) 0.0983(2) 0.8612(2) 0.0523(9) Uani 1 1 d . . . . .
C22 C 0.66247(6) 0.34829(11) 0.72305(13) 0.0210(5) Uani 1 1 d . . . . .
C23 C 0.69090(6) 0.37396(11) 0.68868(14) 0.0219(5) Uani 1 1 d . . . . .
C24 C 0.71353(6) 0.43506(12) 0.72921(14) 0.0238(5) Uani 1 1 d . . . . .
C25 C 0.70981(6) 0.47207(11) 0.80473(14) 0.0234(5) Uani 1 1 d . . . . .
C26 C 0.68250(6) 0.44576(12) 0.83872(15) 0.0257(5) Uani 1 1 d . . . . .
C27 C 0.65878(6) 0.38558(12) 0.80027(14) 0.0227(5) Uani 1 1 d . . . . .
C28 C 0.69776(6) 0.33745(13) 0.60707(14) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.68369(9) 0.38626(16) 0.52044(17) 0.0367(6) Uani 1 1 d . . . . .
C30 C 0.73998(7) 0.31527(16) 0.6317(2) 0.0357(6) Uani 1 1 d . . . . .
C31 C 0.73245(7) 0.54185(12) 0.84498(16) 0.0298(5) Uani 1 1 d . . . . .
C32 C 0.77397(8) 0.54047(16) 0.84988(19) 0.0365(6) Uani 1 1 d . . . . .
C33 C 0.71071(10) 0.60830(15) 0.7895(2) 0.0450(7) Uani 1 1 d . . . . .
C34 C 0.62967(7) 0.36480(13) 0.84486(15) 0.0287(5) Uani 1 1 d . . . . .
C35 C 0.60001(8) 0.42649(16) 0.8328(2) 0.0401(6) Uani 1 1 d . . . . .
C36 C 0.64960(9) 0.34443(16) 0.94769(17) 0.0374(6) Uani 1 1 d . . . . .
C37 C 0.60629(6) 0.27836(11) 0.52996(13) 0.0205(5) Uani 1 1 d . . . . .
C38 C 0.57989(6) 0.33710(11) 0.49530(14) 0.0232(5) Uani 1 1 d . . . . .
C39 C 0.56210(7) 0.34737(13) 0.39920(15) 0.0275(5) Uani 1 1 d . . . . .
C40 C 0.56927(6) 0.30040(12) 0.33573(14) 0.0270(5) Uani 1 1 d . . . . .
C41 C 0.59453(7) 0.24251(12) 0.37055(15) 0.0264(5) Uani 1 1 d . . . . .
C42 C 0.61369(6) 0.23010(11) 0.46596(14) 0.0221(5) Uani 1 1 d . . . . .
C43 C 0.56951(7) 0.39003(13) 0.55941(16) 0.0305(5) Uani 1 1 d . . . . .
C44 C 0.52655(9) 0.3871(2) 0.5439(2) 0.0585(9) Uani 1 1 d . . . . .
C45 C 0.58271(15) 0.46806(17) 0.5518(3) 0.0650(10) Uani 1 1 d . . . . .
C46 C 0.55061(8) 0.31496(14) 0.23175(15) 0.0372(6) Uani 1 1 d . . . . .
C47 C 0.57860(13) 0.3573(2) 0.1988(2) 0.0604(10) Uani 1 1 d . . . . .
C48 C 0.53730(11) 0.24560(18) 0.17428(19) 0.0491(8) Uani 1 1 d . . . . .
C49 C 0.64129(7) 0.16484(13) 0.49359(15) 0.0280(5) Uani 1 1 d . . . . .
C50 C 0.67345(8) 0.17207(16) 0.45343(18) 0.0344(6) Uani 1 1 d . . . . .
C51 C 0.62059(9) 0.09114(15) 0.4643(2) 0.0412(7) Uani 1 1 d . . . . .
H1 H 0.5497(7) 0.1926(14) 0.5500(17) 0.048(7) Uiso 1 1 d . . . . .
H2 H 0.5013(7) 0.1166(13) 0.4545(18) 0.044(7) Uiso 1 1 d . . . . .
H3 H 0.5427(7) -0.0536(16) 0.6285(18) 0.058(8) Uiso 1 1 d . . . . .
H4 H 0.5920(8) 0.0200(16) 0.721(2) 0.065(9) Uiso 1 1 d . . . . .
H5 H 0.7115(7) 0.1322(12) 1.0401(15) 0.032(6) Uiso 1 1 d . . . . .
H6 H 0.6011(6) 0.1572(12) 1.0265(15) 0.034(6) Uiso 1 1 d . . . . .
H7 H 0.6883(6) 0.1202(11) 0.7985(15) 0.024(6) Uiso 1 1 d . . . . .
H8 H 0.7135(7) 0.2434(14) 0.8515(16) 0.040(7) Uiso 1 1 d . . . . .
H9 H 0.7460(8) 0.1887(14) 0.8422(18) 0.051(8) Uiso 1 1 d . . . . .
H10 H 0.7437(7) 0.2071(13) 0.9386(18) 0.038(7) Uiso 1 1 d . . . . .
H11 H 0.7472(7) 0.0552(13) 0.8749(17) 0.044(7) Uiso 1 1 d . . . . .
H12 H 0.7421(7) 0.0676(15) 0.970(2) 0.056(8) Uiso 1 1 d . . . . .
H13 H 0.7107(8) 0.0215(15) 0.8953(18) 0.052(9) Uiso 1 1 d . . . . .
H14 H 0.7013(6) 0.1341(11) 1.1804(14) 0.026(6) Uiso 1 1 d . . . . .
H15 H 0.6398(8) 0.2358(13) 1.1646(17) 0.042(7) Uiso 1 1 d . . . . .
H16 H 0.6794(8) 0.2604(16) 1.1671(19) 0.058(9) Uiso 1 1 d . . . . .
H17 H 0.6769(6) 0.2232(12) 1.2585(17) 0.034(6) Uiso 1 1 d . . . . .
H18 H 0.6260(7) 0.0985(13) 1.1741(16) 0.040(7) Uiso 1 1 d . . . . .
H19 H 0.6538(6) 0.0366(14) 1.1681(16) 0.032(7) Uiso 1 1 d . . . . .
H20 H 0.6649(6) 0.0821(12) 1.2613(17) 0.036(6) Uiso 1 1 d . . . . .
H21 H 0.5580(6) 0.1736(11) 0.7829(16) 0.028(6) Uiso 1 1 d . . . . .
H22 H 0.5579(9) 0.2814(17) 0.871(2) 0.064(10) Uiso 1 1 d . . . . .
H23 H 0.5499(8) 0.2341(16) 0.948(2) 0.066(9) Uiso 1 1 d . . . . .
H24 H 0.5181(9) 0.2396(15) 0.847(2) 0.064(9) Uiso 1 1 d . . . . .
H25 H 0.5150(8) 0.1044(14) 0.8322(17) 0.049(8) Uiso 1 1 d . . . . .
H26 H 0.5498(9) 0.0847(17) 0.932(2) 0.082(10) Uiso 1 1 d . . . . .
H27 H 0.5518(9) 0.0545(18) 0.841(2) 0.074(12) Uiso 1 1 d . . . . .
H28 H 0.7327(6) 0.4529(11) 0.7067(14) 0.020(5) Uiso 1 1 d . . . . .
H29 H 0.6793(6) 0.4736(12) 0.8910(16) 0.034(6) Uiso 1 1 d . . . . .
H30 H 0.6831(5) 0.2902(11) 0.5938(13) 0.016(5) Uiso 1 1 d . . . . .
H31 H 0.6548(8) 0.3988(14) 0.4983(17) 0.050(8) Uiso 1 1 d . . . . .
H32 H 0.6979(7) 0.4337(14) 0.5328(16) 0.039(7) Uiso 1 1 d . . . . .
H33 H 0.6883(7) 0.3621(13) 0.4701(18) 0.040(7) Uiso 1 1 d . . . . .
H34 H 0.7485(7) 0.2836(14) 0.6860(18) 0.045(8) Uiso 1 1 d . . . . .
H35 H 0.7562(6) 0.3596(13) 0.6390(15) 0.033(6) Uiso 1 1 d . . . . .
H36 H 0.7442(7) 0.2871(14) 0.5806(18) 0.045(7) Uiso 1 1 d . . . . .
H37 H 0.7324(6) 0.5479(12) 0.9118(16) 0.032(6) Uiso 1 1 d . . . . .
H38 H 0.7896(7) 0.5005(15) 0.8905(18) 0.049(8) Uiso 1 1 d . . . . .
H39 H 0.7871(7) 0.5864(14) 0.8745(16) 0.038(7) Uiso 1 1 d . . . . .
H40 H 0.7762(7) 0.5327(14) 0.7878(19) 0.047(7) Uiso 1 1 d . . . . .
H41 H 0.7243(8) 0.6544(16) 0.8168(19) 0.061(9) Uiso 1 1 d . . . . .
H42 H 0.7080(7) 0.6054(13) 0.7193(19) 0.044(7) Uiso 1 1 d . . . . .
H43 H 0.6826(9) 0.6139(16) 0.787(2) 0.071(10) Uiso 1 1 d . . . . .
H44 H 0.6162(6) 0.3205(12) 0.8153(14) 0.020(5) Uiso 1 1 d . . . . .
H45 H 0.6139(7) 0.4708(14) 0.8636(17) 0.043(7) Uiso 1 1 d . . . . .
H46 H 0.5809(7) 0.4115(13) 0.8584(17) 0.046(7) Uiso 1 1 d . . . . .
H47 H 0.5872(8) 0.4420(15) 0.766(2) 0.060(9) Uiso 1 1 d . . . . .
H48 H 0.6641(7) 0.3876(13) 0.9843(16) 0.035(6) Uiso 1 1 d . . . . .
H49 H 0.6288(8) 0.3274(14) 0.9722(18) 0.055(8) Uiso 1 1 d . . . . .
H50 H 0.6690(7) 0.3029(14) 0.9539(17) 0.045(7) Uiso 1 1 d . . . . .
H51 H 0.5436(6) 0.3882(12) 0.3772(15) 0.029(6) Uiso 1 1 d . . . . .
H52 H 0.6001(6) 0.2077(14) 0.3280(16) 0.041(7) Uiso 1 1 d . . . . .
H53 H 0.5835(6) 0.3731(12) 0.6191(16) 0.029(6) Uiso 1 1 d . . . . .
H54 H 0.5216(9) 0.333(2) 0.556(2) 0.082(12) Uiso 1 1 d . . . . .
H55 H 0.5106(9) 0.4057(18) 0.479(2) 0.086(11) Uiso 1 1 d . . . . .
H56 H 0.5212(8) 0.4196(16) 0.589(2) 0.068(9) Uiso 1 1 d . . . . .
H57 H 0.6123(12) 0.471(2) 0.572(3) 0.111(15) Uiso 1 1 d . . . . .
H58 H 0.5766(8) 0.5002(17) 0.594(2) 0.071(9) Uiso 1 1 d . . . . .
H59 H 0.5684(9) 0.4876(17) 0.489(2) 0.075(11) Uiso 1 1 d . . . . .
H60 H 0.5276(7) 0.3479(13) 0.2213(15) 0.036(7) Uiso 1 1 d . . . . .
H61 H 0.5854(8) 0.4050(17) 0.230(2) 0.067(9) Uiso 1 1 d . . . . .
H62 H 0.5677(8) 0.3667(15) 0.135(2) 0.062(9) Uiso 1 1 d . . . . .
H63 H 0.6033(10) 0.3304(19) 0.212(2) 0.084(12) Uiso 1 1 d . . . . .
H64 H 0.5238(7) 0.2580(13) 0.1112(19) 0.044(7) Uiso 1 1 d . . . . .
H65 H 0.5206(9) 0.2149(17) 0.195(2) 0.068(10) Uiso 1 1 d . . . . .
H66 H 0.5597(8) 0.2131(16) 0.1776(19) 0.059(9) Uiso 1 1 d . . . . .
H67 H 0.6542(6) 0.1657(12) 0.5624(15) 0.028(6) Uiso 1 1 d . . . . .
H68 H 0.6867(8) 0.2207(17) 0.4674(19) 0.058(9) Uiso 1 1 d . . . . .
H69 H 0.6628(7) 0.1700(13) 0.3881(18) 0.038(7) Uiso 1 1 d . . . . .
H70 H 0.6919(7) 0.1276(13) 0.4728(16) 0.038(7) Uiso 1 1 d . . . . .
H71 H 0.6076(7) 0.0876(13) 0.3962(19) 0.044(7) Uiso 1 1 d . . . . .
H72 H 0.5996(8) 0.0858(15) 0.4849(19) 0.056(9) Uiso 1 1 d . . . . .
H73 H 0.6386(7) 0.0482(14) 0.4844(16) 0.042(7) Uiso 1 1 d . . . . .


_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 1.855(2) . ?
Si1 C7 1.876(2) . ?
Si1 Si2 2.1460(8) . ?
Si2 C22 1.884(2) . ?
Si2 C37 1.895(2) . ?
C1 C6 1.379(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.379(3) . ?
C2 H1 0.97(3) . ?
C3 C4 1.385(3) . ?
C3 H2 0.94(2) . ?
C4 C5 1.385(3) . ?
C4 C4 1.479(4) 5_656 ?
C5 C6 1.382(3) . ?
C5 H3 0.95(3) . ?
C6 H4 0.92(3) . ?
C7 C8 1.411(3) . ?
C7 C12 1.415(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.520(3) . ?
C9 C10 1.387(3) . ?
C9 H5 0.96(2) . ?
C10 C11 1.384(3) . ?
C10 C16 1.514(3) . ?
C11 C12 1.392(3) . ?
C11 H6 0.96(2) . ?
C12 C19 1.520(3) . ?
C13 C14 1.517(4) . ?
C13 C15 1.527(3) . ?
C13 H7 0.96(2) . ?
C14 H8 0.99(3) . ?
C14 H9 0.95(3) . ?
C14 H10 0.96(2) . ?
C15 H11 0.98(3) . ?
C15 H12 1.00(3) . ?
C15 H13 0.93(3) . ?
C16 C18 1.522(3) . ?
C16 C17 1.523(4) . ?
C16 H14 1.01(2) . ?
C17 H15 0.98(3) . ?
C17 H16 0.96(3) . ?
C17 H17 0.99(2) . ?
C18 H18 0.94(2) . ?
C18 H19 0.98(2) . ?
C18 H20 1.00(2) . ?
C19 C21 1.519(4) . ?
C19 C20 1.521(4) . ?
C19 H21 0.99(2) . ?
C20 H22 0.97(3) . ?
C20 H23 0.98(3) . ?
C20 H24 1.00(3) . ?
C21 H25 0.95(3) . ?
C21 H26 1.05(3) . ?
C21 H27 0.96(3) . ?
C22 C27 1.417(3) . ?
C22 C23 1.419(3) . ?
C23 C24 1.391(3) . ?
C23 C28 1.522(3) . ?
C24 C25 1.392(3) . ?
C24 H28 0.95(2) . ?
C25 C26 1.382(3) . ?
C25 C31 1.518(3) . ?
C26 C27 1.389(3) . ?
C26 H29 0.99(2) . ?
C27 C34 1.522(3) . ?
C28 C30 1.523(3) . ?
C28 C29 1.526(3) . ?
C28 H30 0.99(2) . ?
C29 H31 1.02(3) . ?
C29 H32 0.99(3) . ?
C29 H33 0.96(3) . ?
C30 H34 0.97(3) . ?
C30 H35 0.98(2) . ?
C30 H36 1.00(3) . ?
C31 C32 1.513(3) . ?
C31 C33 1.525(4) . ?
C31 H37 1.04(2) . ?
C32 H38 0.99(3) . ?
C32 H39 0.97(3) . ?
C32 H40 1.00(3) . ?
C33 H41 0.99(3) . ?
C33 H42 1.05(3) . ?
C33 H43 1.03(3) . ?
C34 C35 1.530(4) . ?
C34 C36 1.530(3) . ?
C34 H44 0.97(2) . ?
C35 H45 0.98(3) . ?
C35 H46 0.97(3) . ?
C35 H47 1.01(3) . ?
C36 H48 1.00(2) . ?
C36 H49 1.02(3) . ?
C36 H50 1.02(3) . ?
C37 C38 1.411(3) . ?
C37 C42 1.417(3) . ?
C38 C39 1.397(3) . ?
C38 C43 1.522(3) . ?
C39 C40 1.392(3) . ?
C39 H51 0.98(2) . ?
C40 C41 1.377(3) . ?
C40 C46 1.519(3) . ?
C41 C42 1.399(3) . ?
C41 H52 0.98(2) . ?
C42 C49 1.518(3) . ?
C43 C45 1.513(4) . ?
C43 C44 1.522(4) . ?
C43 H53 0.93(2) . ?
C44 H54 1.02(3) . ?
C44 H55 1.02(3) . ?
C44 H56 0.98(3) . ?
C45 H57 1.03(4) . ?
C45 H58 0.96(3) . ?
C45 H59 0.98(3) . ?
C46 C48 1.512(4) . ?
C46 C47 1.518(4) . ?
C46 H60 1.01(2) . ?
C47 H61 0.98(3) . ?
C47 H62 0.94(3) . ?
C47 H63 0.99(3) . ?
C48 H64 0.94(3) . ?
C48 H65 0.97(3) . ?
C48 H66 1.00(3) . ?
C49 C51 1.523(4) . ?
C49 C50 1.535(3) . ?
C49 H67 0.99(2) . ?
C50 H68 0.99(3) . ?
C50 H69 0.94(2) . ?
C50 H70 1.03(2) . ?
C51 H71 0.99(3) . ?
C51 H72 0.95(3) . ?
C51 H73 1.00(3) . ?

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 C7 117.03(9) . . ?
C1 Si1 Si2 116.52(7) . . ?
C7 Si1 Si2 125.97(7) . . ?
C22 Si2 C37 116.12(9) . . ?
C22 Si2 Si1 126.15(7) . . ?
C37 Si2 Si1 117.53(7) . . ?
C6 C1 C2 116.4(2) . . ?
C6 C1 Si1 122.74(16) . . ?
C2 C1 Si1 120.88(16) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H1 119.0(15) . . ?
C1 C2 H1 119.4(15) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H2 119.5(15) . . ?
C4 C3 H2 118.5(15) . . ?
C5 C4 C3 116.18(19) . . ?
C5 C4 C4 122.4(2) . 5_656 ?
C3 C4 C4 121.4(2) . 5_656 ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H3 118.6(16) . . ?
C4 C5 H3 119.2(16) . . ?
C1 C6 C5 121.7(2) . . ?
C1 C6 H4 118.9(18) . . ?
C5 C6 H4 119.2(18) . . ?
C8 C7 C12 119.09(18) . . ?
C8 C7 Si1 122.04(15) . . ?
C12 C7 Si1 118.70(16) . . ?
C9 C8 C7 119.24(19) . . ?
C9 C8 C13 117.75(19) . . ?
C7 C8 C13 123.01(18) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H5 118.4(13) . . ?
C8 C9 H5 119.6(13) . . ?
C11 C10 C9 118.10(19) . . ?
C11 C10 C16 120.58(19) . . ?
C9 C10 C16 121.31(19) . . ?
C10 C11 C12 122.3(2) . . ?
C10 C11 H6 120.0(13) . . ?
C12 C11 H6 117.7(13) . . ?
C11 C12 C7 119.10(19) . . ?
C11 C12 C19 117.07(19) . . ?
C7 C12 C19 123.80(19) . . ?
C14 C13 C8 112.0(2) . . ?
C14 C13 C15 110.2(2) . . ?
C8 C13 C15 111.8(2) . . ?
C14 C13 H7 111.2(13) . . ?
C8 C13 H7 105.3(12) . . ?
C15 C13 H7 106.1(13) . . ?
C13 C14 H8 112.1(14) . . ?
C13 C14 H9 109.2(16) . . ?
H8 C14 H9 111(2) . . ?
C13 C14 H10 111.7(14) . . ?
H8 C14 H10 104(2) . . ?
H9 C14 H10 108(2) . . ?
C13 C15 H11 111.3(15) . . ?
C13 C15 H12 110.4(16) . . ?
H11 C15 H12 104(2) . . ?
C13 C15 H13 108.7(17) . . ?
H11 C15 H13 115(2) . . ?
H12 C15 H13 107(2) . . ?
C10 C16 C18 112.44(19) . . ?
C10 C16 C17 109.35(19) . . ?
C18 C16 C17 111.2(2) . . ?
C10 C16 H14 108.4(12) . . ?
C18 C16 H14 108.0(12) . . ?
C17 C16 H14 107.3(12) . . ?
C16 C17 H15 110.6(14) . . ?
C16 C17 H16 113.6(16) . . ?
H15 C17 H16 103(2) . . ?
C16 C17 H17 111.0(13) . . ?
H15 C17 H17 109.3(19) . . ?
H16 C17 H17 109(2) . . ?
C16 C18 H18 109.1(15) . . ?
C16 C18 H19 113.9(13) . . ?
H18 C18 H19 107(2) . . ?
C16 C18 H20 110.6(13) . . ?
H18 C18 H20 110(2) . . ?
H19 C18 H20 105.3(18) . . ?
C21 C19 C12 110.0(2) . . ?
C21 C19 C20 111.2(3) . . ?
C12 C19 C20 112.7(2) . . ?
C21 C19 H21 107.2(12) . . ?
C12 C19 H21 107.2(12) . . ?
C20 C19 H21 108.3(13) . . ?
C19 C20 H22 112.5(18) . . ?
C19 C20 H23 112.8(17) . . ?
H22 C20 H23 108(2) . . ?
C19 C20 H24 110.3(16) . . ?
H22 C20 H24 107(2) . . ?
H23 C20 H24 106(2) . . ?
C19 C21 H25 109.8(16) . . ?
C19 C21 H26 111.1(17) . . ?
H25 C21 H26 110(2) . . ?
C19 C21 H27 113.1(19) . . ?
H25 C21 H27 113(3) . . ?
H26 C21 H27 99(3) . . ?
C27 C22 C23 117.98(18) . . ?
C27 C22 Si2 123.55(15) . . ?
C23 C22 Si2 118.42(15) . . ?
C24 C23 C22 120.06(19) . . ?
C24 C23 C28 117.50(19) . . ?
C22 C23 C28 122.44(18) . . ?
C23 C24 C25 122.1(2) . . ?
C23 C24 H28 120.9(12) . . ?
C25 C24 H28 117.0(12) . . ?
C26 C25 C24 117.4(2) . . ?
C26 C25 C31 120.24(19) . . ?
C24 C25 C31 122.25(19) . . ?
C25 C26 C27 123.0(2) . . ?
C25 C26 H29 117.0(13) . . ?
C27 C26 H29 119.9(13) . . ?
C26 C27 C22 119.47(19) . . ?
C26 C27 C34 116.32(19) . . ?
C22 C27 C34 124.20(19) . . ?
C23 C28 C30 111.96(18) . . ?
C23 C28 C29 111.4(2) . . ?
C30 C28 C29 111.3(2) . . ?
C23 C28 H30 107.5(11) . . ?
C30 C28 H30 105.1(11) . . ?
C29 C28 H30 109.3(11) . . ?
C28 C29 H31 113.8(14) . . ?
C28 C29 H32 110.3(14) . . ?
H31 C29 H32 107(2) . . ?
C28 C29 H33 109.8(14) . . ?
H31 C29 H33 108(2) . . ?
H32 C29 H33 108(2) . . ?
C28 C30 H34 110.7(15) . . ?
C28 C30 H35 110.1(13) . . ?
H34 C30 H35 113(2) . . ?
C28 C30 H36 112.4(14) . . ?
H34 C30 H36 106(2) . . ?
H35 C30 H36 104.1(19) . . ?
C32 C31 C25 114.0(2) . . ?
C32 C31 C33 111.2(2) . . ?
C25 C31 C33 109.1(2) . . ?
C32 C31 H37 108.8(12) . . ?
C25 C31 H37 107.0(12) . . ?
C33 C31 H37 106.4(12) . . ?
C31 C32 H38 113.2(15) . . ?
C31 C32 H39 111.3(14) . . ?
H38 C32 H39 106(2) . . ?
C31 C32 H40 113.0(14) . . ?
H38 C32 H40 106(2) . . ?
H39 C32 H40 107(2) . . ?
C31 C33 H41 110.1(16) . . ?
C31 C33 H42 111.7(13) . . ?
H41 C33 H42 109(2) . . ?
C31 C33 H43 114.7(17) . . ?
H41 C33 H43 107(2) . . ?
H42 C33 H43 104(2) . . ?
C27 C34 C35 111.1(2) . . ?
C27 C34 C36 111.9(2) . . ?
C35 C34 C36 110.9(2) . . ?
C27 C34 H44 108.7(12) . . ?
C35 C34 H44 108.9(12) . . ?
C36 C34 H44 105.1(12) . . ?
C34 C35 H45 108.2(14) . . ?
C34 C35 H46 110.2(15) . . ?
H45 C35 H46 111(2) . . ?
C34 C35 H47 112.1(16) . . ?
H45 C35 H47 104(2) . . ?
H46 C35 H47 111(2) . . ?
C34 C36 H48 110.8(13) . . ?
C34 C36 H49 108.1(15) . . ?
H48 C36 H49 110(2) . . ?
C34 C36 H50 109.5(14) . . ?
H48 C36 H50 107.9(19) . . ?
H49 C36 H50 110(2) . . ?
C38 C37 C42 118.94(18) . . ?
C38 C37 Si2 117.56(15) . . ?
C42 C37 Si2 123.50(16) . . ?
C39 C38 C37 119.74(19) . . ?
C39 C38 C43 118.1(2) . . ?
C37 C38 C43 122.16(19) . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 H51 120.4(13) . . ?
C38 C39 H51 117.8(13) . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 C46 121.8(2) . . ?
C39 C40 C46 120.3(2) . . ?
C40 C41 C42 123.0(2) . . ?
C40 C41 H52 120.3(14) . . ?
C42 C41 H52 116.6(14) . . ?
C41 C42 C37 118.7(2) . . ?
C41 C42 C49 116.89(19) . . ?
C37 C42 C49 124.44(18) . . ?
C45 C43 C44 111.7(3) . . ?
C45 C43 C38 111.8(2) . . ?
C44 C43 C38 111.9(2) . . ?
C45 C43 H53 107.7(14) . . ?
C44 C43 H53 108.6(14) . . ?
C38 C43 H53 104.7(14) . . ?
C43 C44 H54 104.7(19) . . ?
C43 C44 H55 109.9(19) . . ?
H54 C44 H55 115(3) . . ?
C43 C44 H56 109.5(17) . . ?
H54 C44 H56 110(3) . . ?
H55 C44 H56 108(2) . . ?
C43 C45 H57 112(2) . . ?
C43 C45 H58 110.5(18) . . ?
H57 C45 H58 105(3) . . ?
C43 C45 H59 109.7(19) . . ?
H57 C45 H59 114(3) . . ?
H58 C45 H59 106(3) . . ?
C48 C46 C47 109.9(2) . . ?
C48 C46 C40 113.6(2) . . ?
C47 C46 C40 109.6(2) . . ?
C48 C46 H60 108.8(13) . . ?
C47 C46 H60 106.9(13) . . ?
C40 C46 H60 107.8(13) . . ?
C46 C47 H61 111.4(17) . . ?
C46 C47 H62 111.2(18) . . ?
H61 C47 H62 107(2) . . ?
C46 C47 H63 112(2) . . ?
H61 C47 H63 106(3) . . ?
H62 C47 H63 108(3) . . ?
C46 C48 H64 110.0(15) . . ?
C46 C48 H65 113.3(18) . . ?
H64 C48 H65 108(2) . . ?
C46 C48 H66 111.7(16) . . ?
H64 C48 H66 108(2) . . ?
H65 C48 H66 105(2) . . ?
C42 C49 C51 112.5(2) . . ?
C42 C49 C50 111.29(19) . . ?
C51 C49 C50 109.7(2) . . ?
C42 C49 H67 107.6(12) . . ?
C51 C49 H67 109.0(12) . . ?
C50 C49 H67 106.6(12) . . ?
C49 C50 H68 112.6(16) . . ?
C49 C50 H69 110.0(14) . . ?
H68 C50 H69 104(2) . . ?
C49 C50 H70 110.4(13) . . ?
H68 C50 H70 114(2) . . ?
H69 C50 H70 104.9(19) . . ?
C49 C51 H71 111.7(14) . . ?
C49 C51 H72 112.2(17) . . ?
H71 C51 H72 102(2) . . ?
C49 C51 H73 112.6(14) . . ?
H71 C51 H73 107(2) . . ?
H72 C51 H73 111(2) . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.051

_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_sh3747
_database_code_depnum_ccdc_archive 'CCDC 1529973'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H146 Si4, 2.5(C6 H6)'
_chemical_formula_sum            'C119 H161 Si4'
_chemical_formula_weight         1703.83

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                   10.9487(6)
_cell_length_b                   12.7883(8)
_cell_length_c                   21.4719(14)
_cell_angle_alpha                83.163(3)
_cell_angle_beta                 77.072(3)
_cell_angle_gamma                65.079(3)
_cell_volume                     2656.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    4568
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.58

_exptl_crystal_description       pillar
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_F_000             931
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(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            38197
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.973
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             11426
_reflns_number_gt                7522
_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)+(0.0701P)²+1.7278P] 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         11426
_refine_ls_number_parameters     627
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_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 0.25016(7) 0.14081(5) 0.12002(3) 0.02080(16) Uani 1 1 d . . . . .
Si2 Si 0.21237(7) 0.04805(5) 0.20712(3) 0.02023(16) Uani 1 1 d . . . . .
C1 C 0.3934(2) 0.05941(18) 0.05259(10) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.5324(2) 0.02500(18) 0.05500(10) 0.0183(5) Uani 1 1 d . . . . .
C3 C 0.5753(3) 0.04727(19) 0.10854(10) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.5074 0.0838 0.1445 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7083(3) 0.0184(2) 0.10998(11) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.7321 0.0346 0.1465 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8123(3) -0.0356(2) 0.05733(11) 0.0285(6) Uani 1 1 d . . . . .
H5 H 0.9057 -0.0539 0.0579 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7777(2) -0.0611(2) 0.00616(11) 0.0248(5) Uani 1 1 d . . . . .
H6 H 0.8487 -0.0989 -0.0285 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6398(2) -0.03366(18) 0.00223(10) 0.0187(5) Uani 1 1 d . . . . .
C8 C 0.1345(2) 0.29650(19) 0.10702(10) 0.0204(5) Uani 1 1 d . . . . .
C9 C 0.1889(2) 0.38173(19) 0.09974(10) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.0990(3) 0.49741(19) 0.10164(11) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.1358 0.5537 0.0977 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0416(2) 0.53446(19) 0.10897(11) 0.0243(5) Uani 1 1 d . . . . .
C12 C -0.0924(2) 0.4516(2) 0.11232(11) 0.0249(5) Uani 1 1 d . . . . .
H12 H -0.1882 0.4756 0.1151 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0085(2) 0.33392(19) 0.11175(10) 0.0217(5) Uani 1 1 d . . . . .
C14 C 0.3417(2) 0.3508(2) 0.09172(11) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.3922 0.2706 0.0755 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3826(3) 0.3518(3) 0.15504(13) 0.0415(7) Uani 1 1 d . . . . .
H15A H 0.3299 0.4282 0.1736 0.062 Uiso 1 1 calc R U . . .
H15B H 0.4809 0.3342 0.1476 0.062 Uiso 1 1 calc R U . . .
H15C H 0.3634 0.2936 0.1846 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3893(3) 0.4300(2) 0.04316(13) 0.0350(6) Uani 1 1 d . . . . .
H16A H 0.3585 0.4335 0.0032 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4897 0.3998 0.0349 0.052 Uiso 1 1 calc R U . . .
H16C H 0.3502 0.5076 0.0602 0.052 Uiso 1 1 calc R U . . .
C17 C -0.1330(3) 0.6627(2) 0.11543(12) 0.0304(6) Uani 1 1 d . . . . .
H17 H -0.0830 0.7059 0.0872 0.037 Uiso 1 1 calc R U . . .
C18 C -0.2700(3) 0.6987(2) 0.09551(16) 0.0465(8) Uani 1 1 d . . . . .
H18A H -0.2544 0.6762 0.0514 0.070 Uiso 1 1 calc R U . . .
H18B H -0.3207 0.7826 0.0984 0.070 Uiso 1 1 calc R U . . .
H18C H -0.3234 0.6606 0.1239 0.070 Uiso 1 1 calc R U . . .
C19 C -0.1557(3) 0.6972(2) 0.18387(14) 0.0490(8) Uani 1 1 d . . . . .
H19A H -0.2058 0.7811 0.1869 0.073 Uiso 1 1 calc R U . . .
H19B H -0.0668 0.6734 0.1964 0.073 Uiso 1 1 calc R U . . .
H19C H -0.2092 0.6594 0.2125 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0781(2) 0.2525(2) 0.11419(11) 0.0257(5) Uani 1 1 d . . . . .
H20 H -0.0066 0.1717 0.1150 0.031 Uiso 1 1 calc R U . . .
C21 C -0.1396(3) 0.2685(2) 0.05423(13) 0.0373(7) Uani 1 1 d . . . . .
H21A H -0.2158 0.3447 0.0543 0.056 Uiso 1 1 calc R U . . .
H21B H -0.1734 0.2087 0.0542 0.056 Uiso 1 1 calc R U . . .
H21C H -0.0689 0.2623 0.0160 0.056 Uiso 1 1 calc R U . . .
C22 C -0.1891(3) 0.2667(2) 0.17413(13) 0.0347(6) Uani 1 1 d . . . . .
H22A H -0.1486 0.2539 0.2122 0.052 Uiso 1 1 calc R U . . .
H22B H -0.2284 0.2105 0.1744 0.052 Uiso 1 1 calc R U . . .
H22C H -0.2615 0.3450 0.1742 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0790(2) 0.11002(19) 0.28135(10) 0.0207(5) Uani 1 1 d . . . . .
C24 C 0.0677(2) 0.2048(2) 0.31372(10) 0.0244(5) Uani 1 1 d . . . . .
C25 C -0.0185(3) 0.2326(2) 0.37356(11) 0.0296(6) Uani 1 1 d . . . . .
H25 H -0.0254 0.2964 0.3949 0.036 Uiso 1 1 calc R U . . .
C26 C -0.0940(3) 0.1706(2) 0.40275(11) 0.0302(6) Uani 1 1 d . . . . .
C27 C -0.0856(3) 0.0809(2) 0.37003(10) 0.0285(6) Uani 1 1 d . . . . .
H27 H -0.1383 0.0383 0.3891 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0025(2) 0.0500(2) 0.30974(10) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.1450(3) 0.2793(2) 0.28681(11) 0.0296(6) Uani 1 1 d . . . . .
H29 H 0.2059 0.2456 0.2455 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0466(3) 0.4019(2) 0.27200(13) 0.0421(7) Uani 1 1 d . . . . .
H30A H -0.0086 0.3995 0.2425 0.063 Uiso 1 1 calc R U . . .
H30B H 0.0993 0.4471 0.2523 0.063 Uiso 1 1 calc R U . . .
H30C H -0.0140 0.4376 0.3117 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2367(3) 0.2810(3) 0.33079(14) 0.0439(7) Uani 1 1 d . . . . .
H31A H 0.1793 0.3196 0.3704 0.066 Uiso 1 1 calc R U . . .
H31B H 0.2923 0.3229 0.3092 0.066 Uiso 1 1 calc R U . . .
H31C H 0.2973 0.2017 0.3409 0.066 Uiso 1 1 calc R U . . .
C32 C -0.1817(3) 0.1992(3) 0.46923(12) 0.0437(8) Uani 1 1 d . U . . .
H32 H -0.2406 0.1551 0.4820 0.052 Uiso 1 1 calc R U . A 1
C33A C -0.2665(13) 0.3335(8) 0.4769(5) 0.055(3) Uani 0.461(18) 1 d . U P B 1
H33A H -0.3215 0.3489 0.5202 0.082 Uiso 0.461(18) 1 calc R U P B 1
H33B H -0.3274 0.3632 0.4458 0.082 Uiso 0.461(18) 1 calc R U P B 1
H33C H -0.2033 0.3717 0.4694 0.082 Uiso 0.461(18) 1 calc R U P B 1
C33B C -0.3193(10) 0.3036(8) 0.4641(4) 0.055(3) Uani 0.539(18) 1 d . U P B 2
H33D H -0.3782 0.3202 0.5066 0.083 Uiso 0.539(18) 1 calc R U P B 2
H33E H -0.3656 0.2852 0.4356 0.083 Uiso 0.539(18) 1 calc R U P B 2
H33F H -0.3011 0.3712 0.4468 0.083 Uiso 0.539(18) 1 calc R U P B 2
C34 C -0.0965(4) 0.1874(4) 0.51790(14) 0.0718(11) Uani 1 1 d . U . . .
H34A H -0.0244 0.1090 0.5175 0.108 Uiso 1 1 calc R U . . .
H34B H -0.1552 0.2024 0.5605 0.108 Uiso 1 1 calc R U . . .
H34C H -0.0545 0.2430 0.5075 0.108 Uiso 1 1 calc R U . . .
C35 C -0.0070(3) -0.0469(2) 0.27719(11) 0.0269(5) Uani 1 1 d . . . . .
H35 H 0.0491 -0.0520 0.2331 0.032 Uiso 1 1 calc R U . . .
C36 C 0.0556(3) -0.1642(2) 0.31092(12) 0.0344(6) Uani 1 1 d . . . . .
H36A H 0.0016 -0.1627 0.3542 0.052 Uiso 1 1 calc R U . . .
H36B H 0.1503 -0.1807 0.3135 0.052 Uiso 1 1 calc R U . . .
H36C H 0.0550 -0.2243 0.2868 0.052 Uiso 1 1 calc R U . . .
C37 C -0.1523(3) -0.0224(3) 0.27052(13) 0.0394(7) Uani 1 1 d . . . . .
H37A H -0.2077 -0.0252 0.3129 0.059 Uiso 1 1 calc R U . . .
H37B H -0.1495 -0.0806 0.2437 0.059 Uiso 1 1 calc R U . . .
H37C H -0.1933 0.0543 0.2507 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3238(2) -0.10933(19) 0.21978(10) 0.0198(5) Uani 1 1 d . . . . .
C39 C 0.3295(2) -0.19814(19) 0.18450(10) 0.0212(5) Uani 1 1 d . . . . .
C40 C 0.3935(3) -0.3122(2) 0.20477(11) 0.0262(5) Uani 1 1 d . . . . .
H40 H 0.3961 -0.3713 0.1809 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4539(3) -0.3435(2) 0.25847(11) 0.0264(6) Uani 1 1 d . . . . .
C42 C 0.4532(3) -0.2557(2) 0.29082(11) 0.0265(5) Uani 1 1 d . . . . .
H42 H 0.4970 -0.2751 0.3267 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3908(2) -0.14013(19) 0.27268(10) 0.0208(5) Uani 1 1 d . . . . .
C44 C 0.2684(3) -0.1756(2) 0.12466(11) 0.0253(5) Uani 1 1 d . . . . .
H44 H 0.2230 -0.0902 0.1176 0.030 Uiso 1 1 calc R U . . .
C45 C 0.3817(3) -0.2251(2) 0.06632(11) 0.0337(6) Uani 1 1 d . . . . .
H45A H 0.4249 -0.3093 0.0711 0.051 Uiso 1 1 calc R U . . .
H45B H 0.4508 -0.1938 0.0628 0.051 Uiso 1 1 calc R U . . .
H45C H 0.3420 -0.2039 0.0277 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1605(3) -0.2239(2) 0.13037(13) 0.0384(7) Uani 1 1 d . . . . .
H46A H 0.2012 -0.3071 0.1398 0.058 Uiso 1 1 calc R U . . .
H46B H 0.1276 -0.2098 0.0900 0.058 Uiso 1 1 calc R U . . .
H46C H 0.0834 -0.1859 0.1650 0.058 Uiso 1 1 calc R U . . .
C47 C 0.5113(3) -0.4682(2) 0.28132(13) 0.0380(7) Uani 1 1 d . . . . .
H47 H 0.5241 -0.5165 0.2450 0.046 Uiso 1 1 calc R U . . .
C48 C 0.6493(4) -0.5079(3) 0.30033(18) 0.0599(10) Uani 1 1 d . . . . .
H48A H 0.7142 -0.4932 0.2647 0.090 Uiso 1 1 calc R U . . .
H48B H 0.6838 -0.5907 0.3111 0.090 Uiso 1 1 calc R U . . .
H48C H 0.6394 -0.4655 0.3376 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4087(4) -0.4899(3) 0.3359(2) 0.0785(13) Uani 1 1 d . . . . .
H49A H 0.3947 -0.4447 0.3726 0.118 Uiso 1 1 calc R U . . .
H49B H 0.4440 -0.5721 0.3481 0.118 Uiso 1 1 calc R U . . .
H49C H 0.3211 -0.4669 0.3222 0.118 Uiso 1 1 calc R U . . .
C50 C 0.3967(2) -0.0501(2) 0.31049(10) 0.0243(5) Uani 1 1 d . . . . .
H50 H 0.3433 0.0271 0.2919 0.029 Uiso 1 1 calc R U . . .
C51 C 0.5430(3) -0.0618(3) 0.30266(14) 0.0391(7) Uani 1 1 d . . . . .
H51A H 0.5965 -0.1335 0.3240 0.059 Uiso 1 1 calc R U . . .
H51B H 0.5430 0.0040 0.3218 0.059 Uiso 1 1 calc R U . . .
H51C H 0.5842 -0.0637 0.2571 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3286(3) -0.0522(2) 0.38091(12) 0.0385(7) Uani 1 1 d . . . . .
H52A H 0.3800 -0.1260 0.4012 0.058 Uiso 1 1 calc R U . . .
H52B H 0.2340 -0.0431 0.3839 0.058 Uiso 1 1 calc R U . . .
H52C H 0.3283 0.0110 0.4027 0.058 Uiso 1 1 calc R U . . .
C53A C 0.8559(7) 0.6404(5) 0.3942(2) 0.0886(16) Uani 0.5 1 d G U P C 1
H53A H 0.8439 0.6833 0.3551 0.106 Uiso 0.5 1 calc R U P C 1
C54A C 0.9839(6) 0.5928(5) 0.4115(3) 0.0848(18) Uani 0.5 1 d G U P C 1
H54A H 1.0594 0.6033 0.3842 0.102 Uiso 0.5 1 calc R U P C 1
C55A C 1.0015(6) 0.5300(5) 0.4687(3) 0.0869(19) Uani 0.5 1 d G U P C 1
H55A H 1.0890 0.4975 0.4805 0.104 Uiso 0.5 1 calc R U P C 1
C56A C 0.8910(7) 0.5146(5) 0.5086(2) 0.0922(19) Uani 0.5 1 d G U P C 1
H56A H 0.9030 0.4717 0.5477 0.111 Uiso 0.5 1 calc R U P C 1
C57A C 0.7630(6) 0.5621(5) 0.4914(3) 0.0977(17) Uani 0.5 1 d G U P C 1
H57A H 0.6875 0.5516 0.5187 0.117 Uiso 0.5 1 calc R U P C 1
C58A C 0.7455(5) 0.6250(5) 0.4342(3) 0.0973(16) Uani 0.5 1 d G U P C 1
H58A H 0.6580 0.6575 0.4224 0.117 Uiso 0.5 1 calc R U P C 1
C53B C 0.6246(7) 0.6587(5) 0.4757(4) 0.1017(18) Uani 0.5 1 d G U P D 2
H53B H 0.5899 0.6010 0.4797 0.122 Uiso 0.5 1 calc R U P D 2
C54B C 0.5643(6) 0.7489(7) 0.5180(3) 0.104(2) Uani 0.5 1 d G U P D 2
H54B H 0.4883 0.7530 0.5509 0.125 Uiso 0.5 1 calc R U P D 2
C55B C 0.6150(8) 0.8333(6) 0.5121(3) 0.107(2) Uani 0.5 1 d G U P D 2
H55B H 0.5738 0.8951 0.5410 0.129 Uiso 0.5 1 calc R U P D 2
C56B C 0.7261(8) 0.8275(6) 0.4640(4) 0.111(2) Uani 0.5 1 d G U P D 2
H56B H 0.7608 0.8852 0.4600 0.133 Uiso 0.5 1 calc R U P D 2
C57B C 0.7864(7) 0.7372(6) 0.4217(3) 0.1045(18) Uani 0.5 1 d G U P D 2
H57B H 0.8623 0.7332 0.3888 0.125 Uiso 0.5 1 calc R U P D 2
C58B C 0.7356(7) 0.6528(5) 0.4276(3) 0.0976(16) Uani 0.5 1 d G U P D 2
H58B H 0.7769 0.5911 0.3987 0.117 Uiso 0.5 1 calc R U P D 2
C59 C 0.5674(8) 0.8879(7) 0.5160(4) 0.0599(19) Uani 0.5 1 d . U P E 1
H59 H 0.6153 0.8089 0.5269 0.072 Uiso 0.5 1 calc R U P E 1
C60 C 0.6312(8) 0.9399(7) 0.4681(3) 0.062(2) Uani 0.5 1 d . U P E 1
H60 H 0.7223 0.8975 0.4463 0.075 Uiso 0.5 1 calc R U P E 1
C61 C 0.4384(8) 0.9464(7) 0.5479(3) 0.0599(19) Uani 0.5 1 d . U P E 1
H61 H 0.3963 0.9091 0.5810 0.072 Uiso 0.5 1 calc R U P E 1


_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 C8 1.883(2) . ?
Si1 C1 1.899(2) . ?
Si1 Si2 2.1483(8) . ?
Si2 C38 1.887(2) . ?
Si2 C23 1.894(2) . ?
C1 C2 1.407(3) . ?
C1 C7 1.418(3) 2_655 ?
C2 C3 1.434(3) . ?
C2 C7 1.446(3) . ?
C3 C4 1.350(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.419(3) . ?
C6 H6 0.9500 . ?
C7 C1 1.418(3) 2_655 ?
C8 C13 1.415(3) . ?
C8 C9 1.425(3) . ?
C9 C10 1.389(3) . ?
C9 C14 1.521(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 C17 1.523(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C20 1.519(3) . ?
C14 C15 1.527(4) . ?
C14 C16 1.528(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(4) . ?
C17 C19 1.521(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.528(3) . ?
C20 C21 1.537(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.406(3) . ?
C23 C24 1.415(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.513(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(4) . ?
C26 C32 1.519(3) . ?
C27 C28 1.397(3) . ?
C27 H27 0.9500 . ?
C28 C35 1.517(3) . ?
C29 C30 1.526(4) . ?
C29 C31 1.533(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.505(5) . ?
C32 C33B 1.552(8) . ?
C32 C33A 1.579(9) . ?
C32 H32 1.0000 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.523(4) . ?
C35 C36 1.530(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(3) . ?
C38 C43 1.416(3) . ?
C39 C40 1.390(3) . ?
C39 C44 1.522(3) . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C47 1.513(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C50 1.515(3) . ?
C44 C46 1.524(4) . ?
C44 C45 1.530(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.513(4) . ?
C47 C49 1.519(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.517(4) . ?
C50 C52 1.531(3) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53A C54A 1.3900 . ?
C53A C58A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C53B C54B 1.3900 . ?
C53B C58B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59 C61 1.350(10) . ?
C59 C60 1.378(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.370(10) 2_676 ?
C60 H60 0.9500 . ?
C61 C60 1.370(10) 2_676 ?
C61 H61 0.9500 . ?

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
C8 Si1 C1 119.84(9) . . ?
C8 Si1 Si2 121.19(7) . . ?
C1 Si1 Si2 118.73(7) . . ?
C38 Si2 C23 111.47(10) . . ?
C38 Si2 Si1 121.70(7) . . ?
C23 Si2 Si1 126.68(7) . . ?
C2 C1 C7 118.72(19) . 2_655 ?
C2 C1 Si1 121.77(16) . . ?
C7 C1 Si1 119.50(17) 2_655 . ?
C1 C2 C3 122.47(19) . . ?
C1 C2 C7 120.87(19) . . ?
C3 C2 C7 116.6(2) . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 122.7(2) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C1 C7 C6 121.36(19) 2_655 . ?
C1 C7 C2 120.4(2) 2_655 . ?
C6 C7 C2 118.2(2) . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 Si1 122.09(17) . . ?
C9 C8 Si1 119.25(17) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 C14 118.6(2) . . ?
C8 C9 C14 122.5(2) . . ?
C11 C10 C9 123.1(2) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C10 117.5(2) . . ?
C12 C11 C17 123.1(2) . . ?
C10 C11 C17 119.3(2) . . ?
C11 C12 C13 122.5(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 C20 116.8(2) . . ?
C8 C13 C20 123.6(2) . . ?
C9 C14 C15 112.0(2) . . ?
C9 C14 C16 112.7(2) . . ?
C15 C14 C16 109.1(2) . . ?
C9 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.0(2) . . ?
C18 C17 C11 114.0(2) . . ?
C19 C17 C11 109.6(2) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C11 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C22 112.4(2) . . ?
C13 C20 C21 110.9(2) . . ?
C22 C20 C21 109.9(2) . . ?
C13 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.2(2) . . ?
C28 C23 Si2 117.65(17) . . ?
C24 C23 Si2 123.68(18) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 C29 117.2(2) . . ?
C23 C24 C29 123.3(2) . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C32 121.0(3) . . ?
C25 C26 C32 121.1(2) . . ?
C26 C27 C28 122.4(2) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C23 119.7(2) . . ?
C27 C28 C35 117.4(2) . . ?
C23 C28 C35 122.86(19) . . ?
C24 C29 C30 111.0(2) . . ?
C24 C29 C31 112.6(2) . . ?
C30 C29 C31 110.5(2) . . ?
C24 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C26 111.5(3) . . ?
C34 C32 C33B 124.1(6) . . ?
C26 C32 C33B 109.0(3) . . ?
C34 C32 C33A 94.6(7) . . ?
C26 C32 C33A 111.6(3) . . ?
C34 C32 H32 112.6 . . ?
C26 C32 H32 112.6 . . ?
C33A C32 H32 112.6 . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C37 111.9(2) . . ?
C28 C35 C36 112.7(2) . . ?
C37 C35 C36 109.9(2) . . ?
C28 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.6(2) . . ?
C39 C38 Si2 123.25(17) . . ?
C43 C38 Si2 117.68(16) . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 C44 117.6(2) . . ?
C38 C39 C44 123.2(2) . . ?
C39 C40 C41 122.8(2) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C42 C41 C40 117.3(2) . . ?
C42 C41 C47 122.4(2) . . ?
C40 C41 C47 120.3(2) . . ?
C41 C42 C43 122.3(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C38 119.7(2) . . ?
C42 C43 C50 118.6(2) . . ?
C38 C43 C50 121.7(2) . . ?
C39 C44 C46 113.0(2) . . ?
C39 C44 C45 110.4(2) . . ?
C46 C44 C45 109.7(2) . . ?
C39 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C48 113.9(3) . . ?
C41 C47 C49 110.2(2) . . ?
C48 C47 C49 110.5(3) . . ?
C41 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
C49 C47 H47 107.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C50 C51 110.8(2) . . ?
C43 C50 C52 112.2(2) . . ?
C51 C50 C52 112.0(2) . . ?
C43 C50 H50 107.1 . . ?
C51 C50 H50 107.1 . . ?
C52 C50 H50 107.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54A C53A C58A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C58A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C53A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C54B C53B C58B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C58B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C53B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C53B C58B H58B 120.0 . . ?
C61 C59 C60 121.6(8) . . ?
C61 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C59 C60 C61 119.1(7) . 2_676 ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 2_676 . ?
C59 C61 C60 119.2(8) . 2_676 ?
C59 C61 H61 120.4 . . ?
C60 C61 H61 120.4 2_676 . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.058

_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_sh3611
_database_code_depnum_ccdc_archive 'CCDC 1529968'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H82 Si2, 0.5 (C6 H14)'
_chemical_formula_sum            'C58 H89 Si2'
_chemical_formula_weight         842.47

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                   12.8482(9)
_cell_length_b                   13.2841(12)
_cell_length_c                   17.9857(14)
_cell_angle_alpha                109.835(4)
_cell_angle_beta                 101.906(4)
_cell_angle_gamma                97.497(4)
_cell_volume                     2757.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_F_000             930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_T_max  0.7456
_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            50119
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.250
_diffrn_reflns_theta_max         28.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13225
_reflns_number_gt                9088
_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)+(0.0672P)²+0.9724P] 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         13225
_refine_ls_number_parameters     594
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.042
_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 0.72181(4) 0.42912(4) 0.69769(3) 0.03031(13) Uani 1 1 d . . . . .
Si2 Si 0.65533(4) 0.50420(4) 0.79822(3) 0.02735(12) Uani 1 1 d . . . . .
C1 C 0.68488(14) 0.27758(15) 0.63458(11) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.65017(15) 0.24528(18) 0.54834(12) 0.0427(5) Uani 1 1 d . . . . .
C3 C 0.6332(2) 0.1356(2) 0.49777(14) 0.0627(7) Uani 1 1 d . . . . .
C4 C 0.6468(2) 0.0593(2) 0.53320(16) 0.0724(8) Uani 1 1 d . . . . .
H4 H 0.6343 -0.0156 0.4984 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6777(2) 0.08721(17) 0.61692(15) 0.0551(6) Uani 1 1 d . . . . .
C6 C 0.69735(16) 0.19736(15) 0.66864(12) 0.0360(4) Uani 1 1 d . . . . .
C7 C 0.62973(18) 0.3299(2) 0.51164(13) 0.0549(6) Uani 1 1 d . . . . .
H7A H 0.6969 0.3597 0.5015 0.082 Uiso 1 1 calc R U . . .
H7B H 0.6066 0.3893 0.5499 0.082 Uiso 1 1 calc R U . . .
H7C H 0.5724 0.2956 0.4598 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5994(3) 0.0973(3) 0.40464(15) 0.1043(14) Uani 1 1 d . . . . .
H8A H 0.6591 0.1263 0.3862 0.156 Uiso 1 1 calc R U . . .
H8B H 0.5346 0.1241 0.3874 0.156 Uiso 1 1 calc R U . . .
H8C H 0.5828 0.0170 0.3803 0.156 Uiso 1 1 calc R U . . .
C9 C 0.6932(3) -0.00047(19) 0.6515(2) 0.0818(9) Uani 1 1 d . . . . .
H9A H 0.7699 0.0127 0.6811 0.123 Uiso 1 1 calc R U . . .
H9B H 0.6722 -0.0726 0.6065 0.123 Uiso 1 1 calc R U . . .
H9C H 0.6476 0.0016 0.6892 0.123 Uiso 1 1 calc R U . . .
C10 C 0.73059(18) 0.22490(16) 0.75948(12) 0.0406(5) Uani 1 1 d . . . . .
H10A H 0.6696 0.1948 0.7761 0.061 Uiso 1 1 calc R U . . .
H10B H 0.7509 0.3047 0.7884 0.061 Uiso 1 1 calc R U . . .
H10C H 0.7930 0.1931 0.7733 0.061 Uiso 1 1 calc R U . . .
C11 C 0.83827(14) 0.50407(14) 0.67450(10) 0.0285(4) Uani 1 1 d . . . . .
C12 C 0.93839(14) 0.47146(14) 0.68704(10) 0.0284(4) Uani 1 1 d . . . . .
C13 C 1.02686(15) 0.52381(15) 0.67067(11) 0.0345(4) Uani 1 1 d . . . . .
H13 H 1.0937 0.5006 0.6788 0.041 Uiso 1 1 calc R U . . .
C14 C 1.02059(16) 0.60840(16) 0.64297(12) 0.0374(4) Uani 1 1 d . . . . .
C15 C 0.92246(16) 0.64035(16) 0.63137(13) 0.0400(5) Uani 1 1 d . . . . .
H15 H 0.9171 0.6987 0.6125 0.048 Uiso 1 1 calc R U . . .
C16 C 0.83067(15) 0.59032(16) 0.64620(12) 0.0359(4) Uani 1 1 d . . . . .
C17 C 0.95332(15) 0.37980(15) 0.71788(11) 0.0339(4) Uani 1 1 d . . . . .
H17 H 0.8852 0.3582 0.7326 0.041 Uiso 1 1 calc R U . . .
C18 C 0.96711(19) 0.27853(17) 0.65162(14) 0.0496(5) Uani 1 1 d . . . . .
H18A H 0.9018 0.2508 0.6051 0.074 Uiso 1 1 calc R U . . .
H18B H 0.9777 0.2217 0.6740 0.074 Uiso 1 1 calc R U . . .
H18C H 1.0307 0.2979 0.6331 0.074 Uiso 1 1 calc R U . . .
C19 C 1.04757(19) 0.4170(2) 0.79556(14) 0.0541(6) Uani 1 1 d . . . . .
H19A H 1.1161 0.4377 0.7832 0.081 Uiso 1 1 calc R U . . .
H19B H 1.0514 0.3568 0.8152 0.081 Uiso 1 1 calc R U . . .
H19C H 1.0355 0.4802 0.8380 0.081 Uiso 1 1 calc R U . . .
C20 C 1.12079(17) 0.66702(18) 0.62969(15) 0.0475(5) Uani 1 1 d . . . . .
H20 H 1.1745 0.6186 0.6265 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0971(2) 0.6862(2) 0.55034(15) 0.0650(7) Uani 1 1 d . . . . .
H21A H 1.0433 0.7322 0.5508 0.098 Uiso 1 1 calc R U . . .
H21B H 1.0682 0.6157 0.5041 0.098 Uiso 1 1 calc R U . . .
H21C H 1.1645 0.7232 0.5447 0.098 Uiso 1 1 calc R U . . .
C22 C 1.1728(2) 0.7722(2) 0.70285(16) 0.0671(7) Uani 1 1 d . . . . .
H22A H 1.2414 0.8056 0.6966 0.101 Uiso 1 1 calc R U . . .
H22B H 1.1873 0.7563 0.7529 0.101 Uiso 1 1 calc R U . . .
H22C H 1.1233 0.8229 0.7066 0.101 Uiso 1 1 calc R U . . .
C23 C 0.72783(19) 0.6333(2) 0.63202(17) 0.0563(7) Uani 1 1 d . . . . .
H23 H 0.6696 0.5867 0.6427 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6887(2) 0.6241(3) 0.5434(2) 0.0833(10) Uani 1 1 d . . . . .
H24A H 0.7423 0.6725 0.5320 0.125 Uiso 1 1 calc R U . . .
H24B H 0.6185 0.6458 0.5350 0.125 Uiso 1 1 calc R U . . .
H24C H 0.6803 0.5482 0.5062 0.125 Uiso 1 1 calc R U . . .
C25 C 0.7431(3) 0.7509(2) 0.6914(2) 0.0790(10) Uani 1 1 d . . . . .
H25A H 0.7648 0.7544 0.7479 0.119 Uiso 1 1 calc R U . . .
H25B H 0.6744 0.7752 0.6822 0.119 Uiso 1 1 calc R U . . .
H25C H 0.7998 0.7987 0.6823 0.119 Uiso 1 1 calc R U . . .
C26 C 0.68685(15) 0.65815(14) 0.85379(11) 0.0304(4) Uani 1 1 d . U . . .
C27 C 0.79342(16) 0.72041(15) 0.89818(12) 0.0372(4) Uani 1 1 d . U . . .
C28 C 0.81147(19) 0.83456(17) 0.93135(14) 0.0473(5) Uani 1 1 d . U . . .
H28 H 0.8834 0.8753 0.9613 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7305(2) 0.89071(17) 0.92284(15) 0.0503(5) Uani 1 1 d . U . . .
C30 C 0.62551(19) 0.82969(17) 0.88016(14) 0.0473(5) Uani 1 1 d . U . . .
H30 H 0.5681 0.8671 0.8740 0.057 Uiso 1 1 calc R U . . .
C31 C 0.60154(16) 0.71480(16) 0.84583(12) 0.0358(4) Uani 1 1 d . U . . .
C32 C 0.89197(16) 0.67112(17) 0.91395(14) 0.0451(5) Uani 1 1 d . U . . .
H32 H 0.8679 0.5897 0.8855 0.054 Uiso 1 1 calc R U . . .
C33 C 0.98164(17) 0.70999(18) 0.87924(16) 0.0548(6) Uani 1 1 d . U . . .
H33A H 0.9525 0.6908 0.8202 0.082 Uiso 1 1 calc R U . . .
H33B H 1.0425 0.6744 0.8886 0.082 Uiso 1 1 calc R U . . .
H33C H 1.0073 0.7897 0.9067 0.082 Uiso 1 1 calc R U . . .
C34 C 0.9369(2) 0.6974(2) 1.00579(16) 0.0629(7) Uani 1 1 d . U . . .
H34A H 0.9647 0.7766 1.0347 0.094 Uiso 1 1 calc R U . . .
H34B H 0.9961 0.6594 1.0140 0.094 Uiso 1 1 calc R U . . .
H34C H 0.8786 0.6729 1.0274 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7582(3) 1.01602(19) 0.95679(19) 0.0691(7) Uani 1 1 d D U . . .
H35A H 0.8219 1.0290 1.0041 0.083 Uiso 0.18(4) 1 calc R U P A 1
H35B H 0.8316 1.0389 0.9970 0.083 Uiso 0.82(4) 1 calc R U P A 2
C36A C 0.817(5) 1.050(3) 0.904(3) 0.095(5) Uani 0.18(4) 1 d D U P A 1
H36A H 0.7736 1.0142 0.8467 0.143 Uiso 0.18(4) 1 calc R U P A 1
H36B H 0.8873 1.0279 0.9099 0.143 Uiso 0.18(4) 1 calc R U P A 1
H36C H 0.8292 1.1295 0.9205 0.143 Uiso 0.18(4) 1 calc R U P A 1
C36B C 0.7709(16) 1.0583(6) 0.8928(5) 0.096(3) Uani 0.82(4) 1 d D U P A 2
H36D H 0.7009 1.0379 0.8513 0.143 Uiso 0.82(4) 1 calc R U P A 2
H36E H 0.8253 1.0268 0.8669 0.143 Uiso 0.82(4) 1 calc R U P A 2
H36F H 0.7948 1.1383 0.9175 0.143 Uiso 0.82(4) 1 calc R U P A 2
C37 C 0.6848(3) 1.0675(2) 1.0029(2) 0.0966(12) Uani 1 1 d . U . . .
H37A H 0.7132 1.1470 1.0284 0.145 Uiso 1 1 calc R U . . .
H37B H 0.6800 1.0383 1.0457 0.145 Uiso 1 1 calc R U . . .
H37C H 0.6122 1.0517 0.9656 0.145 Uiso 1 1 calc R U . . .
C38 C 0.48553(16) 0.65415(17) 0.79855(12) 0.0385(4) Uani 1 1 d . U . . .
H38 H 0.4812 0.5750 0.7896 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4547(2) 0.6613(3) 0.71477(15) 0.0626(7) Uani 1 1 d . U . . .
H39A H 0.4617 0.7384 0.7213 0.094 Uiso 1 1 calc R U . . .
H39B H 0.3792 0.6216 0.6863 0.094 Uiso 1 1 calc R U . . .
H39C H 0.5032 0.6286 0.6826 0.094 Uiso 1 1 calc R U . . .
C40 C 0.40281(19) 0.6929(2) 0.84593(15) 0.0539(6) Uani 1 1 d . U . . .
H40A H 0.4233 0.6875 0.8998 0.081 Uiso 1 1 calc R U . . .
H40B H 0.3302 0.6467 0.8152 0.081 Uiso 1 1 calc R U . . .
H40C H 0.4020 0.7693 0.8531 0.081 Uiso 1 1 calc R U . . .
C41 C 0.56152(14) 0.40782(14) 0.82447(10) 0.0266(3) Uani 1 1 d . . . . .
C42 C 0.46480(14) 0.33583(14) 0.76863(11) 0.0295(4) Uani 1 1 d . . . . .
C43 C 0.41286(17) 0.25262(15) 0.78773(12) 0.0380(4) Uani 1 1 d . . . . .
H43 H 0.3477 0.2046 0.7498 0.046 Uiso 1 1 calc R U . . .
C44 C 0.45261(18) 0.23725(15) 0.85987(12) 0.0403(5) Uani 1 1 d . . . . .
C45 C 0.54504(17) 0.30954(15) 0.91471(12) 0.0378(4) Uani 1 1 d . . . . .
H45 H 0.5728 0.3010 0.9649 0.045 Uiso 1 1 calc R U . . .
C46 C 0.59968(15) 0.39489(15) 0.89956(11) 0.0310(4) Uani 1 1 d . . . . .
C47 C 0.41135(15) 0.34429(15) 0.68809(11) 0.0337(4) Uani 1 1 d . . . . .
H47 H 0.4603 0.4031 0.6806 0.040 Uiso 1 1 calc R U . . .
C48 C 0.30190(18) 0.3773(2) 0.69021(16) 0.0531(6) Uani 1 1 d . . . . .
H48A H 0.2509 0.3186 0.6938 0.080 Uiso 1 1 calc R U . . .
H48B H 0.2722 0.3897 0.6401 0.080 Uiso 1 1 calc R U . . .
H48C H 0.3125 0.4449 0.7381 0.080 Uiso 1 1 calc R U . . .
C49 C 0.39511(16) 0.23741(16) 0.61452(11) 0.0385(4) Uani 1 1 d . . . . .
H49A H 0.4643 0.2135 0.6160 0.058 Uiso 1 1 calc R U . . .
H49B H 0.3704 0.2495 0.5636 0.058 Uiso 1 1 calc R U . . .
H49C H 0.3403 0.1807 0.6169 0.058 Uiso 1 1 calc R U . . .
C50 C 0.3964(2) 0.14321(17) 0.87741(14) 0.0531(6) Uani 1 1 d D U . . .
H50A H 0.4440 0.1476 0.9305 0.064 Uiso 0.68(4) 1 calc R U P B 1
H50B H 0.4283 0.1495 0.9349 0.064 Uiso 0.32(4) 1 calc R U P B 2
C51 C 0.3975(2) 0.03413(18) 0.81609(16) 0.0644(7) Uani 1 1 d . U . . .
H51A H 0.3498 0.0228 0.7625 0.097 Uiso 1 1 calc R U . . .
H51B H 0.3714 -0.0240 0.8341 0.097 Uiso 1 1 calc R U . . .
H51C H 0.4720 0.0322 0.8116 0.097 Uiso 1 1 calc R U . . .
C52A C 0.2894(9) 0.1625(13) 0.8952(12) 0.090(3) Uani 0.68(4) 1 d D U P B 1
H52A H 0.2401 0.1646 0.8466 0.136 Uiso 0.68(4) 1 calc R U P B 1
H52B H 0.3021 0.2324 0.9413 0.136 Uiso 0.68(4) 1 calc R U P B 1
H52C H 0.2566 0.1028 0.9092 0.136 Uiso 0.68(4) 1 calc R U P B 1
C52B C 0.2728(8) 0.132(2) 0.859(2) 0.097(4) Uani 0.32(4) 1 d D U P B 2
H52D H 0.2416 0.1061 0.7991 0.145 Uiso 0.32(4) 1 calc R U P B 2
H52E H 0.2567 0.2041 0.8849 0.145 Uiso 0.32(4) 1 calc R U P B 2
H52F H 0.2412 0.0802 0.8797 0.145 Uiso 0.32(4) 1 calc R U P B 2
C53 C 0.69982(16) 0.47133(17) 0.96501(12) 0.0369(4) Uani 1 1 d . . . . .
H53 H 0.7280 0.5272 0.9441 0.044 Uiso 1 1 calc R U . . .
C54 C 0.7905(2) 0.4136(3) 0.98207(16) 0.0849(11) Uani 1 1 d . . . . .
H54A H 0.7665 0.3599 1.0047 0.127 Uiso 1 1 calc R U . . .
H54B H 0.8548 0.4675 1.0217 0.127 Uiso 1 1 calc R U . . .
H54C H 0.8088 0.3760 0.9309 0.127 Uiso 1 1 calc R U . . .
C55 C 0.6732(2) 0.5325(2) 1.04416(16) 0.0630(7) Uani 1 1 d . . . . .
H55A H 0.6154 0.5710 1.0329 0.095 Uiso 1 1 calc R U . . .
H55B H 0.7384 0.5858 1.0830 0.095 Uiso 1 1 calc R U . . .
H55C H 0.6484 0.4804 1.0678 0.095 Uiso 1 1 calc R U . . .
C56 C 0.9580(5) 0.9906(7) 0.4605(3) 0.249(5) Uani 1 1 d D U . . .
H56A H 0.9055 1.0382 0.4723 0.299 Uiso 1 1 calc R U . . .
H56B H 0.9171 0.9133 0.4358 0.299 Uiso 1 1 calc R U . . .
C57 C 1.0152(5) 1.0167(5) 0.4000(4) 0.229(4) Uani 1 1 d D U . . .
H57A H 1.0443 1.0967 0.4199 0.275 Uiso 1 1 calc R U . . .
H57B H 1.0771 0.9796 0.3962 0.275 Uiso 1 1 calc R U . . .
C58 C 0.9369(7) 0.9788(8) 0.3182(5) 0.203(5) Uani 0.5 1 d D U P . .
H58A H 0.8800 1.0225 0.3213 0.244 Uiso 0.5 1 calc R U P . .
H58B H 0.9007 0.9012 0.3023 0.244 Uiso 0.5 1 calc R U P . .
C59 C 0.9898(8) 0.9885(10) 0.2539(6) 0.228(5) Uani 0.5 1 d D U P . .
H59A H 0.9347 0.9625 0.2010 0.341 Uiso 0.5 1 calc R U P . .
H59B H 1.0244 1.0654 0.2687 0.341 Uiso 0.5 1 calc R U P . .
H59C H 1.0451 0.9441 0.2497 0.341 Uiso 0.5 1 calc R U 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 C1 1.8825(19) . ?
Si1 C11 1.8853(17) . ?
Si1 Si2 2.1516(7) . ?
Si2 C41 1.8860(17) . ?
Si2 C26 1.8907(18) . ?
C1 C6 1.408(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.378(4) . ?
C3 C8 1.522(3) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C9 1.511(4) . ?
C6 C10 1.500(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.409(2) . ?
C11 C16 1.409(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.517(2) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 C20 1.521(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C23 1.515(3) . ?
C17 C18 1.524(3) . ?
C17 C19 1.530(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.508(3) . ?
C20 C21 1.511(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(4) . ?
C23 C24 1.527(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.415(3) . ?
C26 C31 1.418(3) . ?
C27 C28 1.395(3) . ?
C27 C32 1.519(3) . ?
C28 C29 1.370(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C35 1.529(3) . ?
C30 C31 1.402(3) . ?
C30 H30 0.9500 . ?
C31 C38 1.514(3) . ?
C32 C33 1.531(3) . ?
C32 C34 1.532(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.466(4) . ?
C35 C36B 1.470(5) . ?
C35 C36A 1.472(10) . ?
C35 H35A 1.0000 . ?
C35 H35B 1.0000 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.516(3) . ?
C38 C40 1.529(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.411(3) . ?
C41 C46 1.414(2) . ?
C42 C43 1.395(2) . ?
C42 C47 1.518(2) . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(3) . ?
C44 C50 1.519(3) . ?
C45 C46 1.390(2) . ?
C45 H45 0.9500 . ?
C46 C53 1.515(3) . ?
C47 C48 1.531(3) . ?
C47 C49 1.531(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.498(3) . ?
C50 C52A 1.508(5) . ?
C50 C52B 1.530(9) . ?
C50 H50A 1.0000 . ?
C50 H50B 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53 C54 1.511(3) . ?
C53 C55 1.514(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C56 1.518(8) 2_776 ?
C56 C57 1.538(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.479(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.489(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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 C11 112.85(8) . . ?
C1 Si1 Si2 123.26(6) . . ?
C11 Si1 Si2 123.25(6) . . ?
C41 Si2 C26 122.76(8) . . ?
C41 Si2 Si1 116.00(6) . . ?
C26 Si2 Si1 121.22(6) . . ?
C6 C1 C2 119.50(18) . . ?
C6 C1 Si1 123.30(14) . . ?
C2 C1 Si1 117.05(15) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C7 120.2(2) . . ?
C1 C2 C7 119.76(19) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 C8 119.2(3) . . ?
C2 C3 C8 121.9(3) . . ?
C5 C4 C3 122.8(2) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C9 119.9(2) . . ?
C6 C5 C9 121.0(2) . . ?
C5 C6 C1 119.69(19) . . ?
C5 C6 C10 117.73(19) . . ?
C1 C6 C10 122.58(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.83(16) . . ?
C12 C11 Si1 117.35(13) . . ?
C16 C11 Si1 123.82(13) . . ?
C13 C12 C11 119.71(16) . . ?
C13 C12 C17 118.29(16) . . ?
C11 C12 C17 122.00(15) . . ?
C14 C13 C12 122.08(18) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.86(17) . . ?
C13 C14 C20 120.37(18) . . ?
C15 C14 C20 121.71(18) . . ?
C14 C15 C16 122.61(18) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 118.91(17) . . ?
C15 C16 C23 117.77(17) . . ?
C11 C16 C23 123.31(16) . . ?
C12 C17 C18 111.84(16) . . ?
C12 C17 C19 112.19(16) . . ?
C18 C17 C19 110.84(18) . . ?
C12 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C19 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.9(2) . . ?
C22 C20 C14 109.88(18) . . ?
C21 C20 C14 113.00(18) . . ?
C22 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C14 C20 H20 107.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C25 111.5(2) . . ?
C16 C23 C24 111.7(2) . . ?
C25 C23 C24 110.7(2) . . ?
C16 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 118.30(17) . . ?
C27 C26 Si2 122.86(13) . . ?
C31 C26 Si2 118.68(14) . . ?
C28 C27 C26 119.35(18) . . ?
C28 C27 C32 116.44(18) . . ?
C26 C27 C32 124.21(17) . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C28 C29 C30 117.6(2) . . ?
C28 C29 C35 119.9(2) . . ?
C30 C29 C35 122.4(2) . . ?
C29 C30 C31 122.2(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 119.39(19) . . ?
C30 C31 C38 119.08(18) . . ?
C26 C31 C38 121.49(17) . . ?
C27 C32 C33 111.81(19) . . ?
C27 C32 C34 110.93(18) . . ?
C33 C32 C34 110.23(18) . . ?
C27 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36B 112.2(7) . . ?
C37 C35 C36A 131(2) . . ?
C37 C35 C29 114.6(2) . . ?
C36B C35 C29 111.6(4) . . ?
C36A C35 C29 107.2(13) . . ?
C37 C35 H35A 98.6 . . ?
C36A C35 H35A 98.6 . . ?
C29 C35 H35A 98.6 . . ?
C37 C35 H35B 105.9 . . ?
C36B C35 H35B 105.9 . . ?
C29 C35 H35B 105.9 . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 C39 111.88(18) . . ?
C31 C38 C40 112.61(18) . . ?
C39 C38 C40 110.16(17) . . ?
C31 C38 H38 107.3 . . ?
C39 C38 H38 107.3 . . ?
C40 C38 H38 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 118.11(15) . . ?
C42 C41 Si2 123.75(12) . . ?
C46 C41 Si2 117.32(13) . . ?
C43 C42 C41 119.32(16) . . ?
C43 C42 C47 116.98(16) . . ?
C41 C42 C47 123.69(15) . . ?
C44 C43 C42 122.54(19) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 117.64(17) . . ?
C45 C44 C50 121.13(19) . . ?
C43 C44 C50 121.2(2) . . ?
C44 C45 C46 122.44(18) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C41 119.86(17) . . ?
C45 C46 C53 118.13(16) . . ?
C41 C46 C53 122.01(16) . . ?
C42 C47 C48 110.65(16) . . ?
C42 C47 C49 112.23(15) . . ?
C48 C47 C49 109.85(17) . . ?
C42 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C52A 118.1(8) . . ?
C51 C50 C44 111.67(17) . . ?
C52A C50 C44 111.0(5) . . ?
C51 C50 C52B 98.1(12) . . ?
C44 C50 C52B 112.0(10) . . ?
C51 C50 H50A 104.9 . . ?
C52A C50 H50A 104.9 . . ?
C44 C50 H50A 104.9 . . ?
C51 C50 H50B 111.5 . . ?
C44 C50 H50B 111.5 . . ?
C52B C50 H50B 111.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52A H52A 109.5 . . ?
C50 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C50 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50 C52B H52D 109.5 . . ?
C50 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C50 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C54 C53 C55 109.86(19) . . ?
C54 C53 C46 112.92(18) . . ?
C55 C53 C46 112.01(17) . . ?
C54 C53 H53 107.2 . . ?
C55 C53 H53 107.2 . . ?
C46 C53 H53 107.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C56 C57 109.7(7) 2_776 . ?
C56 C56 H56A 109.7 2_776 . ?
C57 C56 H56A 109.7 . . ?
C56 C56 H56B 109.7 2_776 . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 109.6(5) . . ?
C58 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C57 C58 C59 112.6(6) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.044

_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_DS1009
_database_code_depnum_ccdc_archive 'CCDC 976704'
_audit_update_record             
;
2017-01-19 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H80 Si2'
_chemical_formula_sum            'C54 H80 Si2'
_chemical_formula_weight         785.36

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                   14.5604(3)
_cell_length_b                   18.2609(4)
_cell_length_c                   19.9406(4)
_cell_angle_alpha                98.3330(17)
_cell_angle_beta                 102.4825(18)
_cell_angle_gamma                91.8560(17)
_cell_volume                     5110.79(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15439
_cell_measurement_theta_min      3.5150
_cell_measurement_theta_max      32.5350

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            57742
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         33.002
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             33378
_reflns_number_gt                23950
_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       CrysAlisPro,
_computing_cell_refinement       CrysAlisPro,
_computing_data_reduction        CrysAlisPro,
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0781P)²+3.0950P] 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         33378
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1653
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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
Si1A Si 0.47497(3) 0.20043(2) 0.30080(2) 0.02594(10) Uani 1 1 d . . . . .
Si2A Si 0.55512(3) 0.10487(2) 0.28815(3) 0.02663(10) Uani 1 1 d . . . . .
C1A C 0.52583(11) 0.28852(9) 0.35959(9) 0.0257(3) Uani 1 1 d . . . . .
C2A C 0.51412(12) 0.35635(10) 0.33368(10) 0.0316(3) Uani 1 1 d . . . . .
C3A C 0.54633(14) 0.42307(11) 0.37746(12) 0.0406(4) Uani 1 1 d . . . . .
H3AA H 0.5369 0.4683 0.3594 0.049 Uiso 1 1 calc R U . . .
C4A C 0.59158(14) 0.42535(11) 0.44629(12) 0.0433(5) Uani 1 1 d . . . . .
C5A C 0.60513(14) 0.35880(12) 0.47128(11) 0.0407(4) Uani 1 1 d . . . . .
H5AA H 0.6369 0.3595 0.5183 0.049 Uiso 1 1 calc R U . . .
C6A C 0.57357(12) 0.29053(10) 0.42953(9) 0.0315(3) Uani 1 1 d . . . . .
C7A C 0.46974(17) 0.35763(12) 0.25842(11) 0.0440(5) Uani 1 1 d . . . . .
H7A1 H 0.4736 0.4086 0.2487 0.066 Uiso 1 1 calc R U . . .
H7A2 H 0.4035 0.3392 0.2486 0.066 Uiso 1 1 calc R U . . .
H7A3 H 0.5033 0.3260 0.2290 0.066 Uiso 1 1 calc R U . . .
C8A C 0.6268(2) 0.49837(14) 0.49275(16) 0.0640(7) Uani 1 1 d . . . . .
H8A1 H 0.6901 0.5127 0.4876 0.096 Uiso 1 1 calc R U . . .
H8A2 H 0.6293 0.4930 0.5413 0.096 Uiso 1 1 calc R U . . .
H8A3 H 0.5840 0.5367 0.4795 0.096 Uiso 1 1 calc R U . . .
C9A C 0.59415(16) 0.22103(12) 0.46076(10) 0.0436(5) Uani 1 1 d . . . . .
H9A1 H 0.6440 0.1963 0.4420 0.065 Uiso 1 1 calc R U . . .
H9A2 H 0.5370 0.1877 0.4493 0.065 Uiso 1 1 calc R U . . .
H9A3 H 0.6149 0.2338 0.5114 0.065 Uiso 1 1 calc R U . . .
C10A C 0.34438(11) 0.19780(9) 0.26362(8) 0.0247(3) Uani 1 1 d . . . . .
C11A C 0.30536(12) 0.18530(11) 0.19141(9) 0.0325(4) Uani 1 1 d . . . . .
C12A C 0.20837(12) 0.18772(11) 0.16720(9) 0.0345(4) Uani 1 1 d . . . . .
H12A H 0.1829 0.1789 0.1185 0.041 Uiso 1 1 calc R U . . .
C13A C 0.14786(11) 0.20249(9) 0.21176(9) 0.0296(3) Uani 1 1 d . . . . .
C14A C 0.18675(11) 0.21445(9) 0.28256(9) 0.0285(3) Uani 1 1 d . . . . .
H14A H 0.1464 0.2249 0.3138 0.034 Uiso 1 1 calc R U . . .
C15A C 0.28307(11) 0.21171(8) 0.30958(8) 0.0241(3) Uani 1 1 d . . . . .
C16A C 0.36370(15) 0.16945(18) 0.13678(10) 0.0567(7) Uani 1 1 d . . . . .
H16A H 0.4315 0.1719 0.1616 0.068 Uiso 1 1 calc R U . . .
C17A C 0.3385(2) 0.0916(2) 0.09552(13) 0.0764(10) Uani 1 1 d . . . . .
H17A H 0.3770 0.0829 0.0608 0.115 Uiso 1 1 calc R U . . .
H17B H 0.3508 0.0550 0.1272 0.115 Uiso 1 1 calc R U . . .
H17C H 0.2717 0.0870 0.0721 0.115 Uiso 1 1 calc R U . . .
C18A C 0.3530(2) 0.2278(2) 0.08793(14) 0.0800(10) Uani 1 1 d . . . . .
H18A H 0.3914 0.2159 0.0535 0.120 Uiso 1 1 calc R U . . .
H18B H 0.2867 0.2278 0.0641 0.120 Uiso 1 1 calc R U . . .
H18C H 0.3741 0.2769 0.1150 0.120 Uiso 1 1 calc R U . . .
C19A C 0.04222(13) 0.20302(12) 0.18421(11) 0.0414(5) Uani 1 1 d . . . . .
H19A H 0.0154 0.2301 0.2221 0.050 Uiso 1 1 calc R U . . .
C20A C -0.00237(18) 0.12437(17) 0.1675(2) 0.0867(11) Uani 1 1 d . . . . .
H20A H 0.0150 0.0996 0.2084 0.130 Uiso 1 1 calc R U . . .
H20B H -0.0711 0.1256 0.1544 0.130 Uiso 1 1 calc R U . . .
H20C H 0.0202 0.0971 0.1288 0.130 Uiso 1 1 calc R U . . .
C21A C 0.0166(2) 0.2429(2) 0.12171(15) 0.0775(10) Uani 1 1 d . . . . .
H21A H 0.0460 0.2935 0.1336 0.116 Uiso 1 1 calc R U . . .
H21B H 0.0392 0.2162 0.0828 0.116 Uiso 1 1 calc R U . . .
H21C H -0.0520 0.2448 0.1084 0.116 Uiso 1 1 calc R U . . .
C22A C 0.31847(11) 0.22411(9) 0.38820(8) 0.0271(3) Uani 1 1 d . . . . .
H22A H 0.3871 0.2151 0.3980 0.032 Uiso 1 1 calc R U . . .
C23A C 0.27010(16) 0.16946(12) 0.42289(11) 0.0424(4) Uani 1 1 d . . . . .
H23A H 0.2950 0.1795 0.4733 0.064 Uiso 1 1 calc R U . . .
H23B H 0.2020 0.1752 0.4126 0.064 Uiso 1 1 calc R U . . .
H23C H 0.2823 0.1187 0.4050 0.064 Uiso 1 1 calc R U . . .
C24A C 0.30945(14) 0.30414(10) 0.42035(10) 0.0362(4) Uani 1 1 d . . . . .
H24A H 0.3329 0.3100 0.4709 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3466 0.3380 0.4010 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2431 0.3157 0.4098 0.054 Uiso 1 1 calc R U . . .
C25A C 0.50332(11) 0.01634(9) 0.22894(9) 0.0264(3) Uani 1 1 d . . . . .
C26A C 0.54520(12) -0.01101(9) 0.17359(9) 0.0294(3) Uani 1 1 d . . . . .
C27A C 0.51076(15) -0.07809(10) 0.13113(10) 0.0366(4) Uani 1 1 d . . . . .
H27A H 0.5402 -0.0959 0.0944 0.044 Uiso 1 1 calc R U . . .
C28A C 0.43476(16) -0.11945(10) 0.14105(10) 0.0384(4) Uani 1 1 d D . . . .
C29A C 0.39319(15) -0.09211(10) 0.19501(10) 0.0386(4) Uani 1 1 d . . . . .
H29A H 0.3412 -0.1201 0.2025 0.046 Uiso 1 1 calc R U . . .
C30A C 0.42461(13) -0.02523(10) 0.23872(10) 0.0327(4) Uani 1 1 d . . . . .
C31A C 0.62790(13) 0.03088(11) 0.15739(10) 0.0339(4) Uani 1 1 d . . . . .
H31A H 0.6375 0.0803 0.1879 0.041 Uiso 1 1 calc R U . . .
C32A C 0.71924(16) -0.00854(14) 0.17496(14) 0.0518(5) Uani 1 1 d . . . . .
H32A H 0.7708 0.0199 0.1639 0.078 Uiso 1 1 calc R U . . .
H32B H 0.7342 -0.0124 0.2246 0.078 Uiso 1 1 calc R U . . .
H32C H 0.7112 -0.0583 0.1476 0.078 Uiso 1 1 calc R U . . .
C33A C 0.6079(2) 0.04521(16) 0.08206(12) 0.0571(6) Uani 1 1 d . . . . .
H33A H 0.6628 0.0722 0.0740 0.086 Uiso 1 1 calc R U . . .
H33B H 0.5953 -0.0022 0.0506 0.086 Uiso 1 1 calc R U . . .
H33C H 0.5529 0.0748 0.0734 0.086 Uiso 1 1 calc R U . . .
C34A C 0.3899(3) -0.19039(16) 0.09283(16) 0.0458(8) Uani 0.875(11) 1 d D U P A
1
H34A H 0.3737 -0.2261 0.1228 0.055 Uiso 0.875(11) 1 calc R U P A 1
C35A C 0.4572(4) -0.2275(2) 0.0513(3) 0.0857(18) Uani 0.875(11) 1 d D U P A 1
H35A H 0.5156 -0.2364 0.0833 0.129 Uiso 0.875(11) 1 calc R U P A 1
H35B H 0.4275 -0.2749 0.0246 0.129 Uiso 0.875(11) 1 calc R U P A 1
H35C H 0.4716 -0.1951 0.0193 0.129 Uiso 0.875(11) 1 calc R U P A 1
C36A C 0.2984(4) -0.1760(2) 0.04422(16) 0.0649(12) Uani 0.875(11) 1 d D U P A 1
H36A H 0.2561 -0.1522 0.0716 0.097 Uiso 0.875(11) 1 calc R U P A 1
H36B H 0.3122 -0.1433 0.0122 0.097 Uiso 0.875(11) 1 calc R U P A 1
H36C H 0.2680 -0.2231 0.0175 0.097 Uiso 0.875(11) 1 calc R U P A 1
C34' C 0.4206(15) -0.1984(10) 0.0986(11) 0.038(5) Uiso 0.125(11) 1 d D U P A 2
H34C H 0.3881 -0.2297 0.1248 0.046 Uiso 0.125(11) 1 calc R U P A 2
C35' C 0.5000(18) -0.2420(16) 0.0798(16) 0.070(7) Uiso 0.125(11) 1 d D U P A 2
H35G H 0.5453 -0.2483 0.1224 0.105 Uiso 0.125(11) 1 calc R U P A 2
H35H H 0.4747 -0.2907 0.0538 0.105 Uiso 0.125(11) 1 calc R U P A 2
H35I H 0.5316 -0.2152 0.0511 0.105 Uiso 0.125(11) 1 calc R U P A 2
C36' C 0.347(2) -0.1856(15) 0.0359(13) 0.063(6) Uiso 0.125(11) 1 d D U P A 2
H36G H 0.2972 -0.1571 0.0514 0.095 Uiso 0.125(11) 1 calc R U P A 2
H36H H 0.3760 -0.1580 0.0065 0.095 Uiso 0.125(11) 1 calc R U P A 2
H36I H 0.3191 -0.2336 0.0092 0.095 Uiso 0.125(11) 1 calc R U P A 2
C37A C 0.37101(15) -0.00084(12) 0.29497(11) 0.0444(5) Uani 1 1 d . . . . .
H37A H 0.3978 0.0497 0.3188 0.053 Uiso 1 1 calc R U . . .
C38A C 0.38394(19) -0.05211(16) 0.34926(12) 0.0605(7) Uani 1 1 d . . . . .
H38A H 0.3487 -0.0350 0.3846 0.091 Uiso 1 1 calc R U . . .
H38B H 0.3604 -0.1026 0.3270 0.091 Uiso 1 1 calc R U . . .
H38C H 0.4510 -0.0518 0.3713 0.091 Uiso 1 1 calc R U . . .
C39A C 0.26592(17) 0.00480(14) 0.26415(15) 0.0560(6) Uani 1 1 d . . . . .
H39A H 0.2588 0.0381 0.2292 0.084 Uiso 1 1 calc R U . . .
H39B H 0.2371 -0.0445 0.2423 0.084 Uiso 1 1 calc R U . . .
H39C H 0.2348 0.0245 0.3012 0.084 Uiso 1 1 calc R U . . .
C40A C 0.68629(11) 0.10760(9) 0.32457(9) 0.0291(3) Uani 1 1 d . . . . .
C41A C 0.75209(12) 0.15662(11) 0.30672(11) 0.0368(4) Uani 1 1 d . . . . .
C42A C 0.84868(13) 0.14909(12) 0.32908(12) 0.0404(4) Uani 1 1 d . . . . .
H42A H 0.8919 0.1817 0.3164 0.048 Uiso 1 1 calc R U . . .
C43A C 0.88328(13) 0.09661(12) 0.36848(11) 0.0393(4) Uani 1 1 d . . . . .
C44A C 0.81930(14) 0.04991(12) 0.38771(10) 0.0395(4) Uani 1 1 d . . . . .
H44A H 0.8425 0.0137 0.4157 0.047 Uiso 1 1 calc R U . . .
C45A C 0.72108(12) 0.05481(10) 0.36680(9) 0.0323(4) Uani 1 1 d . . . . .
C46A C 0.72347(14) 0.21885(12) 0.26528(15) 0.0516(6) Uani 1 1 d . . . . .
H46A H 0.6536 0.2120 0.2471 0.062 Uiso 1 1 calc R U . . .
C47A C 0.74412(19) 0.29426(13) 0.3125(2) 0.0733(9) Uani 1 1 d . . . . .
H47A H 0.7252 0.3338 0.2850 0.110 Uiso 1 1 calc R U . . .
H47B H 0.7086 0.2957 0.3492 0.110 Uiso 1 1 calc R U . . .
H47C H 0.8117 0.3015 0.3337 0.110 Uiso 1 1 calc R U . . .
C48A C 0.76825(18) 0.21847(16) 0.20252(16) 0.0633(7) Uani 1 1 d . . . . .
H48A H 0.7468 0.2599 0.1783 0.095 Uiso 1 1 calc R U . . .
H48B H 0.8370 0.2236 0.2183 0.095 Uiso 1 1 calc R U . . .
H48C H 0.7496 0.1716 0.1707 0.095 Uiso 1 1 calc R U . . .
C49A C 0.98971(14) 0.09038(12) 0.39022(12) 0.0438(5) Uani 1 1 d . . . . .
H49A H 1.0206 0.1300 0.3713 0.053 Uiso 1 1 calc R U . . .
C50A C 1.02443(14) 0.10488(14) 0.46871(12) 0.0476(5) Uani 1 1 d . . . . .
H50A H 1.0040 0.1528 0.4873 0.071 Uiso 1 1 calc R U . . .
H50B H 0.9983 0.0654 0.4889 0.071 Uiso 1 1 calc R U . . .
H50C H 1.0934 0.1058 0.4806 0.071 Uiso 1 1 calc R U . . .
C51A C 1.01927(17) 0.01753(16) 0.35928(19) 0.0715(9) Uani 1 1 d . . . . .
H51A H 0.9958 0.0099 0.3087 0.107 Uiso 1 1 calc R U . . .
H51B H 1.0882 0.0178 0.3703 0.107 Uiso 1 1 calc R U . . .
H51C H 0.9931 -0.0227 0.3786 0.107 Uiso 1 1 calc R U . . .
C52A C 0.65485(14) 0.00361(11) 0.39087(10) 0.0360(4) Uani 1 1 d . . . . .
H52A H 0.5896 0.0188 0.3739 0.043 Uiso 1 1 calc R U . . .
C53A C 0.6725(2) 0.01282(16) 0.47004(12) 0.0592(6) Uani 1 1 d . . . . .
H53A H 0.6707 0.0653 0.4889 0.089 Uiso 1 1 calc R U . . .
H53B H 0.6237 -0.0164 0.4834 0.089 Uiso 1 1 calc R U . . .
H53C H 0.7345 -0.0045 0.4887 0.089 Uiso 1 1 calc R U . . .
C54A C 0.6568(2) -0.07659(13) 0.35868(15) 0.0585(6) Uani 1 1 d . . . . .
H54A H 0.6132 -0.1076 0.3755 0.088 Uiso 1 1 calc R U . . .
H54B H 0.6376 -0.0811 0.3079 0.088 Uiso 1 1 calc R U . . .
H54C H 0.7208 -0.0929 0.3717 0.088 Uiso 1 1 calc R U . . .
Si1B Si -0.04628(3) 0.41681(3) 0.70556(3) 0.02726(10) Uani 1 1 d . . . . .
Si2B Si 0.06645(3) 0.38215(3) 0.78142(2) 0.02516(9) Uani 1 1 d . . . . .
C1B C -0.03519(11) 0.50145(9) 0.66386(9) 0.0246(3) Uani 1 1 d . . . . .
C2B C -0.07224(12) 0.49534(9) 0.59173(9) 0.0282(3) Uani 1 1 d . . . . .
C3B C -0.07006(14) 0.55728(10) 0.55853(10) 0.0343(4) Uani 1 1 d . . . . .
H3BA H -0.0942 0.5520 0.5097 0.041 Uiso 1 1 calc R U . . .
C4B C -0.03351(13) 0.62645(9) 0.59489(10) 0.0319(3) Uani 1 1 d . . . . .
C5B C 0.00323(12) 0.63195(9) 0.66559(10) 0.0298(3) Uani 1 1 d . . . . .
H5BA H 0.0284 0.6789 0.6912 0.036 Uiso 1 1 calc R U . . .
C6B C 0.00475(11) 0.57125(9) 0.70077(9) 0.0273(3) Uani 1 1 d . . . . .
C7B C -0.11448(16) 0.42252(11) 0.54890(10) 0.0407(4) Uani 1 1 d . . . . .
H7B1 H -0.1767 0.4117 0.5578 0.061 Uiso 1 1 calc R U . . .
H7B2 H -0.0734 0.3829 0.5616 0.061 Uiso 1 1 calc R U . . .
H7B3 H -0.1208 0.4255 0.4995 0.061 Uiso 1 1 calc R U . . .
C8B C -0.03204(17) 0.69308(11) 0.55833(12) 0.0449(5) Uani 1 1 d . . . . .
H8B1 H -0.0665 0.7321 0.5792 0.067 Uiso 1 1 calc R U . . .
H8B2 H -0.0620 0.6789 0.5089 0.067 Uiso 1 1 calc R U . . .
H8B3 H 0.0334 0.7115 0.5631 0.067 Uiso 1 1 calc R U . . .
C9B C 0.05213(15) 0.58320(11) 0.77681(10) 0.0399(4) Uani 1 1 d . . . . .
H9B1 H 0.1088 0.5552 0.7838 0.060 Uiso 1 1 calc R U . . .
H9B2 H 0.0087 0.5661 0.8034 0.060 Uiso 1 1 calc R U . . .
H9B3 H 0.0698 0.6361 0.7927 0.060 Uiso 1 1 calc R U . . .
C10B C -0.17210(10) 0.38151(9) 0.69670(8) 0.0254(3) Uani 1 1 d . . . . .
C11B C -0.20532(11) 0.30728(9) 0.66955(9) 0.0285(3) Uani 1 1 d . . . . .
C12B C -0.30088(12) 0.28646(10) 0.66196(10) 0.0324(4) Uani 1 1 d . . . . .
H12B H -0.3229 0.2365 0.6437 0.039 Uiso 1 1 calc R U . . .
C13B C -0.36466(12) 0.33647(11) 0.68027(10) 0.0353(4) Uani 1 1 d . . . . .
C14B C -0.33123(12) 0.40854(11) 0.70711(10) 0.0348(4) Uani 1 1 d . . . . .
H14B H -0.3741 0.4433 0.7195 0.042 Uiso 1 1 calc R U . . .
C15B C -0.23666(11) 0.43220(10) 0.71669(9) 0.0283(3) Uani 1 1 d . . . . .
C16B C -0.14115(12) 0.24775(10) 0.64950(11) 0.0362(4) Uani 1 1 d . . . . .
H16B H -0.0752 0.2707 0.6621 0.043 Uiso 1 1 calc R U . . .
C17B C -0.14355(16) 0.18295(12) 0.69001(15) 0.0514(6) Uani 1 1 d . . . . .
H17D H -0.1016 0.1458 0.6759 0.077 Uiso 1 1 calc R U . . .
H17E H -0.1226 0.2011 0.7399 0.077 Uiso 1 1 calc R U . . .
H17F H -0.2080 0.1605 0.6802 0.077 Uiso 1 1 calc R U . . .
C18B C -0.16469(18) 0.21964(13) 0.57147(13) 0.0530(6) Uani 1 1 d . . . . .
H18D H -0.1219 0.1815 0.5608 0.080 Uiso 1 1 calc R U . . .
H18E H -0.2299 0.1984 0.5572 0.080 Uiso 1 1 calc R U . . .
H18F H -0.1574 0.2610 0.5463 0.080 Uiso 1 1 calc R U . . .
C19B C -0.46755(13) 0.31324(13) 0.67583(13) 0.0465(5) Uani 1 1 d . . . . .
H19B H -0.4986 0.3591 0.6903 0.056 Uiso 1 1 calc R U . . .
C20B C -0.47617(19) 0.26123(19) 0.72628(15) 0.0704(8) Uani 1 1 d . . . . .
H20D H -0.4412 0.2833 0.7729 0.106 Uiso 1 1 calc R U . . .
H20E H -0.5428 0.2523 0.7267 0.106 Uiso 1 1 calc R U . . .
H20F H -0.4502 0.2141 0.7121 0.106 Uiso 1 1 calc R U . . .
C21B C -0.52002(17) 0.2815(2) 0.60394(15) 0.0794(10) Uani 1 1 d . . . . .
H21D H -0.5133 0.3165 0.5721 0.119 Uiso 1 1 calc R U . . .
H21E H -0.4943 0.2345 0.5890 0.119 Uiso 1 1 calc R U . . .
H21F H -0.5869 0.2727 0.6036 0.119 Uiso 1 1 calc R U . . .
C22B C -0.20670(13) 0.51213(10) 0.74950(9) 0.0322(3) Uani 1 1 d . . . . .
H22B H -0.1363 0.5175 0.7585 0.039 Uiso 1 1 calc R U . . .
C23B C -0.23402(18) 0.53228(13) 0.81971(12) 0.0487(5) Uani 1 1 d . . . . .
H23D H -0.2134 0.5842 0.8388 0.073 Uiso 1 1 calc R U . . .
H23E H -0.3026 0.5255 0.8131 0.073 Uiso 1 1 calc R U . . .
H23F H -0.2035 0.5001 0.8520 0.073 Uiso 1 1 calc R U . . .
C24B C -0.24493(15) 0.56618(11) 0.70003(11) 0.0409(4) Uani 1 1 d . . . . .
H24D H -0.2244 0.6171 0.7227 0.061 Uiso 1 1 calc R U . . .
H24E H -0.2209 0.5555 0.6576 0.061 Uiso 1 1 calc R U . . .
H24F H -0.3140 0.5605 0.6881 0.061 Uiso 1 1 calc R U . . .
C25B C 0.04697(11) 0.29200(9) 0.81338(9) 0.0259(3) Uani 1 1 d . . . . .
C26B C 0.09376(11) 0.22987(9) 0.78965(9) 0.0276(3) Uani 1 1 d . . . . .
C27B C 0.08407(13) 0.16356(10) 0.81498(9) 0.0319(3) Uani 1 1 d . . . . .
H27B H 0.1159 0.1223 0.7989 0.038 Uiso 1 1 calc R U . . .
C28B C 0.02975(13) 0.15552(10) 0.86274(10) 0.0329(4) Uani 1 1 d . . . . .
C29B C -0.01670(14) 0.21632(11) 0.88516(10) 0.0366(4) Uani 1 1 d . . . . .
H29B H -0.0547 0.2116 0.9177 0.044 Uiso 1 1 calc R U . . .
C30B C -0.00955(13) 0.28430(10) 0.86152(10) 0.0325(4) Uani 1 1 d . . . . .
C31B C 0.15417(12) 0.23329(10) 0.73686(10) 0.0314(3) Uani 1 1 d . . . . .
H31B H 0.1472 0.2829 0.7213 0.038 Uiso 1 1 calc R U . . .
C32B C 0.25846(14) 0.22853(12) 0.76903(13) 0.0442(5) Uani 1 1 d . . . . .
H32D H 0.2952 0.2309 0.7335 0.066 Uiso 1 1 calc R U . . .
H32E H 0.2796 0.2700 0.8070 0.066 Uiso 1 1 calc R U . . .
H32F H 0.2676 0.1816 0.7872 0.066 Uiso 1 1 calc R U . . .
C33B C 0.12111(16) 0.17465(12) 0.67218(11) 0.0443(5) Uani 1 1 d . . . . .
H33D H 0.1620 0.1790 0.6397 0.066 Uiso 1 1 calc R U . . .
H33E H 0.1240 0.1251 0.6857 0.066 Uiso 1 1 calc R U . . .
H33F H 0.0561 0.1823 0.6497 0.066 Uiso 1 1 calc R U . . .
C34B C 0.02505(17) 0.08269(11) 0.89057(11) 0.0419(4) Uani 1 1 d . . . . .
H34B H 0.0293 0.0419 0.8523 0.050 Uiso 1 1 calc R U . . .
C35B C 0.1093(2) 0.08028(16) 0.95026(14) 0.0612(7) Uani 1 1 d . . . . .
H35D H 0.1057 0.0331 0.9679 0.092 Uiso 1 1 calc R U . . .
H35E H 0.1676 0.0847 0.9337 0.092 Uiso 1 1 calc R U . . .
H35F H 0.1090 0.1214 0.9876 0.092 Uiso 1 1 calc R U . . .
C36B C -0.0659(2) 0.06738(15) 0.91356(16) 0.0625(7) Uani 1 1 d . . . . .
H36D H -0.0641 0.0198 0.9308 0.094 Uiso 1 1 calc R U . . .
H36E H -0.0725 0.1070 0.9507 0.094 Uiso 1 1 calc R U . . .
H36F H -0.1196 0.0655 0.8740 0.094 Uiso 1 1 calc R U . . .
C37B C -0.06387(16) 0.34672(12) 0.89022(12) 0.0448(5) Uani 1 1 d . . . . .
H37B H -0.0500 0.3917 0.8699 0.054 Uiso 1 1 calc R U . . .
C38B C -0.0326(2) 0.36627(15) 0.96962(14) 0.0595(7) Uani 1 1 d . . . . .
H38D H -0.0690 0.4065 0.9862 0.089 Uiso 1 1 calc R U . . .
H38E H -0.0434 0.3226 0.9909 0.089 Uiso 1 1 calc R U . . .
H38F H 0.0347 0.3822 0.9825 0.089 Uiso 1 1 calc R U . . .
C39B C -0.16990(17) 0.32765(15) 0.86832(14) 0.0571(7) Uani 1 1 d . . . . .
H39D H -0.2031 0.3687 0.8875 0.086 Uiso 1 1 calc R U . . .
H39E H -0.1895 0.3195 0.8175 0.086 Uiso 1 1 calc R U . . .
H39F H -0.1853 0.2825 0.8860 0.086 Uiso 1 1 calc R U . . .
C40B C 0.19467(10) 0.41573(8) 0.79896(8) 0.0237(3) Uani 1 1 d . . . . .
C41B C 0.24404(11) 0.42913(9) 0.74744(8) 0.0256(3) Uani 1 1 d . . . . .
C42B C 0.34087(12) 0.44875(10) 0.76690(9) 0.0312(3) Uani 1 1 d . . . . .
H42B H 0.3732 0.4575 0.7319 0.037 Uiso 1 1 calc R U . . .
C43B C 0.39121(12) 0.45588(11) 0.83476(9) 0.0331(4) Uani 1 1 d . . . . .
C44B C 0.34270(12) 0.44374(11) 0.88515(9) 0.0339(4) Uani 1 1 d . . . . .
H44B H 0.3763 0.4485 0.9322 0.041 Uiso 1 1 calc R U . . .
C45B C 0.24576(11) 0.42462(10) 0.86879(8) 0.0280(3) Uani 1 1 d . . . . .
C46B C 0.19801(12) 0.42516(10) 0.67100(9) 0.0309(3) Uani 1 1 d . . . . .
H46B H 0.1297 0.4100 0.6646 0.037 Uiso 1 1 calc R U . . .
C47B C 0.20490(14) 0.50137(12) 0.64823(10) 0.0397(4) Uani 1 1 d . . . . .
H47D H 0.1748 0.4976 0.5988 0.060 Uiso 1 1 calc R U . . .
H47E H 0.1729 0.5368 0.6756 0.060 Uiso 1 1 calc R U . . .
H47F H 0.2714 0.5184 0.6557 0.060 Uiso 1 1 calc R U . . .
C48B C 0.24022(16) 0.36773(13) 0.62473(10) 0.0443(5) Uani 1 1 d . . . . .
H48D H 0.2085 0.3670 0.5760 0.066 Uiso 1 1 calc R U . . .
H48E H 0.3077 0.3807 0.6309 0.066 Uiso 1 1 calc R U . . .
H48F H 0.2315 0.3186 0.6376 0.066 Uiso 1 1 calc R U . . .
C49B C 0.49639(13) 0.47779(14) 0.85353(10) 0.0433(5) Uani 1 1 d . . . . .
H49B H 0.5169 0.4808 0.8092 0.052 Uiso 1 1 calc R U . . .
C50B C 0.51700(17) 0.55385(15) 0.89785(13) 0.0570(6) Uani 1 1 d . . . . .
H50D H 0.5851 0.5666 0.9092 0.085 Uiso 1 1 calc R U . . .
H50E H 0.4843 0.5908 0.8721 0.085 Uiso 1 1 calc R U . . .
H50F H 0.4950 0.5533 0.9409 0.085 Uiso 1 1 calc R U . . .
C51B C 0.55275(16) 0.41969(18) 0.88903(15) 0.0655(7) Uani 1 1 d . . . . .
H51D H 0.5381 0.3712 0.8593 0.098 Uiso 1 1 calc R U . . .
H51E H 0.6203 0.4335 0.8969 0.098 Uiso 1 1 calc R U . . .
H51F H 0.5361 0.4170 0.9337 0.098 Uiso 1 1 calc R U . . .
C52B C 0.19841(13) 0.41612(12) 0.92802(9) 0.0359(4) Uani 1 1 d . . . . .
H52B H 0.1295 0.4050 0.9075 0.043 Uiso 1 1 calc R U . . .
C53B C 0.20930(19) 0.48869(16) 0.97895(12) 0.0568(6) Uani 1 1 d . . . . .
H53D H 0.1782 0.4820 1.0168 0.085 Uiso 1 1 calc R U . . .
H53G H 0.2764 0.5027 0.9981 0.085 Uiso 1 1 calc R U . . .
H53E H 0.1802 0.5279 0.9545 0.085 Uiso 1 1 calc R U . . .
C54B C 0.23375(18) 0.35145(16) 0.96486(13) 0.0544(6) Uani 1 1 d . . . . .
H54G H 0.2014 0.3479 1.0027 0.082 Uiso 1 1 calc R U . . .
H54D H 0.2207 0.3053 0.9316 0.082 Uiso 1 1 calc R U . . .
H54E H 0.3018 0.3596 0.9839 0.082 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
Si1A C1A 1.8739(17) . ?
Si1A C10A 1.8820(16) . ?
Si1A Si2A 2.1452(6) . ?
Si2A C25A 1.8865(17) . ?
Si2A C40A 1.8872(17) . ?
C1A C2A 1.411(2) . ?
C1A C6A 1.412(2) . ?
C2A C3A 1.394(3) . ?
C2A C7A 1.504(3) . ?
C3A C4A 1.382(3) . ?
C4A C5A 1.383(3) . ?
C4A C8A 1.514(3) . ?
C5A C6A 1.398(3) . ?
C6A C9A 1.504(3) . ?
C10A C11A 1.411(2) . ?
C10A C15A 1.415(2) . ?
C11A C12A 1.395(2) . ?
C11A C16A 1.522(3) . ?
C12A C13A 1.387(2) . ?
C13A C14A 1.385(2) . ?
C13A C19A 1.518(2) . ?
C14A C15A 1.395(2) . ?
C15A C22A 1.522(2) . ?
C16A C17A 1.526(4) . ?
C16A C18A 1.534(4) . ?
C19A C21A 1.517(4) . ?
C19A C20A 1.518(4) . ?
C22A C23A 1.528(3) . ?
C22A C24A 1.530(2) . ?
C25A C26A 1.411(2) . ?
C25A C30A 1.418(2) . ?
C26A C27A 1.395(2) . ?
C26A C31A 1.523(2) . ?
C27A C28A 1.385(3) . ?
C28A C29A 1.385(3) . ?
C28A C34A 1.531(3) . ?
C28A C34' 1.545(16) . ?
C29A C30A 1.394(2) . ?
C30A C37A 1.524(3) . ?
C31A C33A 1.530(3) . ?
C31A C32A 1.531(3) . ?
C34A C36A 1.524(5) . ?
C34A C35A 1.529(5) . ?
C34' C35' 1.506(15) . ?
C34' C36' 1.516(15) . ?
C37A C38A 1.517(4) . ?
C37A C39A 1.533(3) . ?
C40A C45A 1.406(3) . ?
C40A C41A 1.425(3) . ?
C41A C42A 1.398(2) . ?
C41A C46A 1.517(3) . ?
C42A C43A 1.367(3) . ?
C43A C44A 1.393(3) . ?
C43A C49A 1.529(3) . ?
C44A C45A 1.410(3) . ?
C45A C52A 1.518(3) . ?
C46A C48A 1.530(4) . ?
C46A C47A 1.533(4) . ?
C49A C51A 1.500(3) . ?
C49A C50A 1.518(3) . ?
C52A C54A 1.515(3) . ?
C52A C53A 1.527(3) . ?
Si1B C1B 1.8765(16) . ?
Si1B C10B 1.8850(16) . ?
Si1B Si2B 2.1573(6) . ?
Si2B C25B 1.8838(16) . ?
Si2B C40B 1.8882(16) . ?
C1B C2B 1.409(2) . ?
C1B C6B 1.414(2) . ?
C2B C3B 1.394(2) . ?
C2B C7B 1.505(2) . ?
C3B C4B 1.389(3) . ?
C4B C5B 1.383(3) . ?
C4B C8B 1.508(2) . ?
C5B C6B 1.393(2) . ?
C6B C9B 1.505(3) . ?
C10B C11B 1.413(2) . ?
C10B C15B 1.418(2) . ?
C11B C12B 1.401(2) . ?
C11B C16B 1.522(2) . ?
C12B C13B 1.391(3) . ?
C13B C14B 1.377(3) . ?
C13B C19B 1.524(3) . ?
C14B C15B 1.394(2) . ?
C15B C22B 1.519(3) . ?
C16B C18B 1.526(3) . ?
C16B C17B 1.530(3) . ?
C19B C21B 1.494(4) . ?
C19B C20B 1.501(4) . ?
C22B C24B 1.529(3) . ?
C22B C23B 1.534(3) . ?
C25B C30B 1.411(2) . ?
C25B C26B 1.417(2) . ?
C26B C27B 1.392(2) . ?
C26B C31B 1.517(2) . ?
C27B C28B 1.383(3) . ?
C28B C29B 1.388(3) . ?
C28B C34B 1.519(2) . ?
C29B C30B 1.399(2) . ?
C30B C37B 1.522(3) . ?
C31B C32B 1.526(3) . ?
C31B C33B 1.530(3) . ?
C34B C35B 1.521(3) . ?
C34B C36B 1.522(3) . ?
C37B C39B 1.525(3) . ?
C37B C38B 1.535(4) . ?
C40B C45B 1.413(2) . ?
C40B C41B 1.419(2) . ?
C41B C42B 1.399(2) . ?
C41B C46B 1.517(2) . ?
C42B C43B 1.378(2) . ?
C43B C44B 1.385(3) . ?
C43B C49B 1.521(2) . ?
C44B C45B 1.399(2) . ?
C45B C52B 1.514(2) . ?
C46B C48B 1.528(3) . ?
C46B C47B 1.532(3) . ?
C49B C50B 1.518(3) . ?
C49B C51B 1.524(4) . ?
C52B C54B 1.525(3) . ?
C52B C53B 1.530(3) . ?

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
C1A Si1A C10A 114.69(7) . . ?
C1A Si1A Si2A 122.46(5) . . ?
C10A Si1A Si2A 122.34(5) . . ?
C25A Si2A C40A 114.79(7) . . ?
C25A Si2A Si1A 122.19(5) . . ?
C40A Si2A Si1A 122.43(6) . . ?
C2A C1A C6A 118.14(16) . . ?
C2A C1A Si1A 118.85(13) . . ?
C6A C1A Si1A 122.99(13) . . ?
C3A C2A C1A 120.05(18) . . ?
C3A C2A C7A 119.20(18) . . ?
C1A C2A C7A 120.72(16) . . ?
C4A C3A C2A 121.95(19) . . ?
C3A C4A C5A 118.03(18) . . ?
C3A C4A C8A 121.1(2) . . ?
C5A C4A C8A 120.9(2) . . ?
C4A C5A C6A 122.11(19) . . ?
C5A C6A C1A 119.67(18) . . ?
C5A C6A C9A 118.23(17) . . ?
C1A C6A C9A 122.08(16) . . ?
C11A C10A C15A 118.55(14) . . ?
C11A C10A Si1A 122.49(12) . . ?
C15A C10A Si1A 118.91(12) . . ?
C12A C11A C10A 119.61(15) . . ?
C12A C11A C16A 116.83(16) . . ?
C10A C11A C16A 123.56(15) . . ?
C13A C12A C11A 122.30(16) . . ?
C14A C13A C12A 117.69(15) . . ?
C14A C13A C19A 120.96(16) . . ?
C12A C13A C19A 121.32(16) . . ?
C13A C14A C15A 122.37(15) . . ?
C14A C15A C10A 119.47(14) . . ?
C14A C15A C22A 118.27(14) . . ?
C10A C15A C22A 122.26(14) . . ?
C11A C16A C17A 111.1(2) . . ?
C11A C16A C18A 111.6(2) . . ?
C17A C16A C18A 110.7(2) . . ?
C21A C19A C20A 110.8(3) . . ?
C21A C19A C13A 113.1(2) . . ?
C20A C19A C13A 110.17(18) . . ?
C15A C22A C23A 112.32(15) . . ?
C15A C22A C24A 111.80(13) . . ?
C23A C22A C24A 110.79(15) . . ?
C26A C25A C30A 118.19(15) . . ?
C26A C25A Si2A 119.29(12) . . ?
C30A C25A Si2A 122.51(12) . . ?
C27A C26A C25A 120.26(16) . . ?
C27A C26A C31A 117.63(15) . . ?
C25A C26A C31A 122.11(15) . . ?
C28A C27A C26A 121.80(17) . . ?
C27A C28A C29A 117.83(17) . . ?
C27A C28A C34A 123.8(2) . . ?
C29A C28A C34A 118.2(2) . . ?
C27A C28A C34' 113.3(9) . . ?
C29A C28A C34' 127.6(10) . . ?
C28A C29A C30A 122.62(17) . . ?
C29A C30A C25A 119.28(16) . . ?
C29A C30A C37A 117.17(16) . . ?
C25A C30A C37A 123.55(16) . . ?
C26A C31A C33A 112.23(17) . . ?
C26A C31A C32A 111.70(16) . . ?
C33A C31A C32A 110.91(18) . . ?
C36A C34A C35A 110.5(3) . . ?
C36A C34A C28A 111.4(3) . . ?
C35A C34A C28A 112.6(3) . . ?
C35' C34' C36' 113.3(15) . . ?
C35' C34' C28A 123.8(18) . . ?
C36' C34' C28A 100.1(15) . . ?
C38A C37A C30A 111.40(19) . . ?
C38A C37A C39A 110.47(19) . . ?
C30A C37A C39A 111.74(19) . . ?
C45A C40A C41A 118.51(16) . . ?
C45A C40A Si2A 118.30(13) . . ?
C41A C40A Si2A 122.98(14) . . ?
C42A C41A C40A 119.47(18) . . ?
C42A C41A C46A 117.00(17) . . ?
C40A C41A C46A 123.52(16) . . ?
C43A C42A C41A 122.50(19) . . ?
C42A C43A C44A 118.25(17) . . ?
C42A C43A C49A 119.94(19) . . ?
C44A C43A C49A 121.81(19) . . ?
C43A C44A C45A 121.89(18) . . ?
C40A C45A C44A 119.32(18) . . ?
C40A C45A C52A 121.20(15) . . ?
C44A C45A C52A 119.48(17) . . ?
C41A C46A C48A 113.86(19) . . ?
C41A C46A C47A 110.6(2) . . ?
C48A C46A C47A 110.5(2) . . ?
C51A C49A C50A 111.5(2) . . ?
C51A C49A C43A 111.99(19) . . ?
C50A C49A C43A 111.69(18) . . ?
C54A C52A C45A 112.14(17) . . ?
C54A C52A C53A 111.91(19) . . ?
C45A C52A C53A 112.03(18) . . ?
C1B Si1B C10B 113.51(7) . . ?
C1B Si1B Si2B 123.30(5) . . ?
C10B Si1B Si2B 120.81(5) . . ?
C25B Si2B C40B 113.52(7) . . ?
C25B Si2B Si1B 118.00(5) . . ?
C40B Si2B Si1B 125.65(5) . . ?
C2B C1B C6B 118.35(14) . . ?
C2B C1B Si1B 117.62(12) . . ?
C6B C1B Si1B 123.99(12) . . ?
C3B C2B C1B 120.14(16) . . ?
C3B C2B C7B 118.58(16) . . ?
C1B C2B C7B 121.28(15) . . ?
C4B C3B C2B 121.74(17) . . ?
C5B C4B C3B 117.79(16) . . ?
C5B C4B C8B 121.04(17) . . ?
C3B C4B C8B 121.16(18) . . ?
C4B C5B C6B 122.55(16) . . ?
C5B C6B C1B 119.38(16) . . ?
C5B C6B C9B 117.59(15) . . ?
C1B C6B C9B 123.01(15) . . ?
C11B C10B C15B 118.63(14) . . ?
C11B C10B Si1B 122.91(12) . . ?
C15B C10B Si1B 118.44(12) . . ?
C12B C11B C10B 119.19(16) . . ?
C12B C11B C16B 117.96(16) . . ?
C10B C11B C16B 122.83(14) . . ?
C13B C12B C11B 122.23(17) . . ?
C14B C13B C12B 117.99(16) . . ?
C14B C13B C19B 119.43(18) . . ?
C12B C13B C19B 122.46(18) . . ?
C13B C14B C15B 122.31(17) . . ?
C14B C15B C10B 119.61(17) . . ?
C14B C15B C22B 117.91(16) . . ?
C10B C15B C22B 122.47(15) . . ?
C11B C16B C18B 112.08(16) . . ?
C11B C16B C17B 111.62(17) . . ?
C18B C16B C17B 110.29(18) . . ?
C21B C19B C20B 111.1(2) . . ?
C21B C19B C13B 113.40(19) . . ?
C20B C19B C13B 111.19(19) . . ?
C15B C22B C24B 111.52(16) . . ?
C15B C22B C23B 112.35(16) . . ?
C24B C22B C23B 111.01(16) . . ?
C30B C25B C26B 118.67(15) . . ?
C30B C25B Si2B 122.95(12) . . ?
C26B C25B Si2B 118.35(12) . . ?
C27B C26B C25B 119.49(15) . . ?
C27B C26B C31B 118.70(15) . . ?
C25B C26B C31B 121.81(15) . . ?
C28B C27B C26B 122.41(16) . . ?
C27B C28B C29B 117.79(16) . . ?
C27B C28B C34B 119.93(17) . . ?
C29B C28B C34B 122.25(17) . . ?
C28B C29B C30B 122.30(17) . . ?
C29B C30B C25B 119.34(16) . . ?
C29B C30B C37B 117.17(16) . . ?
C25B C30B C37B 123.49(15) . . ?
C26B C31B C32B 111.78(16) . . ?
C26B C31B C33B 112.36(15) . . ?
C32B C31B C33B 111.11(16) . . ?
C28B C34B C35B 110.03(19) . . ?
C28B C34B C36B 113.87(18) . . ?
C35B C34B C36B 109.9(2) . . ?
C30B C37B C39B 111.2(2) . . ?
C30B C37B C38B 111.80(18) . . ?
C39B C37B C38B 110.58(18) . . ?
C45B C40B C41B 118.02(14) . . ?
C45B C40B Si2B 116.74(12) . . ?
C41B C40B Si2B 125.17(11) . . ?
C42B C41B C40B 119.44(14) . . ?
C42B C41B C46B 116.52(14) . . ?
C40B C41B C46B 124.04(14) . . ?
C43B C42B C41B 122.62(16) . . ?
C42B C43B C44B 117.90(15) . . ?
C42B C43B C49B 120.76(16) . . ?
C44B C43B C49B 121.33(16) . . ?
C43B C44B C45B 121.95(16) . . ?
C44B C45B C40B 120.05(15) . . ?
C44B C45B C52B 117.90(15) . . ?
C40B C45B C52B 122.03(15) . . ?
C41B C46B C48B 112.22(15) . . ?
C41B C46B C47B 110.78(15) . . ?
C48B C46B C47B 110.13(16) . . ?
C50B C49B C43B 111.07(18) . . ?
C50B C49B C51B 111.2(2) . . ?
C43B C49B C51B 111.64(19) . . ?
C45B C52B C54B 112.11(16) . . ?
C45B C52B C53B 110.78(17) . . ?
C54B C52B C53B 111.60(19) . . ?

_refine_diff_density_max         2.237
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_sh3728
_database_code_depnum_ccdc_archive 'CCDC 1529972'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H78 Si2, 0.5(C5 H12), 0.25(C6 H6)'
_chemical_formula_sum            'C63 H85.50 Si2'
_chemical_formula_weight         898.99

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                   14.5999(9)
_cell_length_b                   19.1502(11)
_cell_length_c                   20.8629(13)
_cell_angle_alpha                95.878(3)
_cell_angle_beta                 101.103(3)
_cell_angle_gamma                96.251(3)
_cell_volume                     5644.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(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            66625
_diffrn_reflns_av_unetI/netI     0.1924
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.003
_diffrn_reflns_theta_max         26.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             21894
_reflns_number_gt                10155
_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)+(0.0600P)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         21894
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.2892
_refine_ls_R_factor_gt           0.2122
_refine_ls_wR_factor_ref         0.2733
_refine_ls_wR_factor_gt          0.2552
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_restrained_S_all      1.586
_refine_ls_shift/su_max          5.826
_refine_ls_shift/su_mean         0.115

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.30506(10) 0.82152(8) 0.05741(9) 0.0291(5) Uani 1 1 d . U . . .
Si2 Si 0.20897(10) 0.72900(8) 0.05802(9) 0.0272(4) Uani 1 1 d . U . . .
C1 C 0.2636(3) 0.8926(3) 0.0070(3) 0.0259(13) Uani 1 1 d . U . . .
C2 C 0.2238(3) 0.8800(3) -0.0608(3) 0.0254(13) Uani 1 1 d . U . . .
C3 C 0.2145(4) 0.8126(3) -0.0998(3) 0.0316(15) Uani 1 1 d . U . . .
H3 H 0.2334 0.7731 -0.0790 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1796(4) 0.8036(3) -0.1654(3) 0.0368(16) Uani 1 1 d . U . . .
H4 H 0.1758 0.7583 -0.1898 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1486(4) 0.8603(3) -0.1984(3) 0.0382(16) Uani 1 1 d . U . . .
H5 H 0.1233 0.8526 -0.2445 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1546(4) 0.9252(3) -0.1648(3) 0.0341(15) Uani 1 1 d . U . . .
H6 H 0.1331 0.9628 -0.1874 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1931(4) 0.9380(3) -0.0957(3) 0.0296(14) Uani 1 1 d . U . . .
C8 C 0.2016(3) 1.0046(3) -0.0602(3) 0.0302(14) Uani 1 1 d . U . . .
H8 H 0.1798 1.0422 -0.0827 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2400(3) 1.0186(3) 0.0060(3) 0.0276(14) Uani 1 1 d . U . . .
C10 C 0.2492(4) 1.0878(3) 0.0420(3) 0.0337(15) Uani 1 1 d . U . . .
H10 H 0.2272 1.1254 0.0195 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2873(4) 1.1010(3) 0.1059(3) 0.0372(16) Uani 1 1 d . U . . .
H11 H 0.2929 1.1476 0.1281 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3196(4) 1.0462(3) 0.1407(3) 0.0362(16) Uani 1 1 d . U . . .
H12 H 0.3463 1.0559 0.1865 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3126(3) 0.9795(3) 0.1092(3) 0.0306(14) Uani 1 1 d . U . . .
H13 H 0.3353 0.9434 0.1335 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2724(3) 0.9623(3) 0.0413(3) 0.0259(13) Uani 1 1 d . U . . .
C15 C 0.4335(4) 0.8278(3) 0.0941(3) 0.0261(13) Uani 1 1 d . U . . .
C16 C 0.4967(4) 0.8267(3) 0.0502(3) 0.0295(14) Uani 1 1 d . U . . .
C17 C 0.5934(4) 0.8276(3) 0.0753(3) 0.0290(14) Uani 1 1 d . U . . .
H17 H 0.6354 0.8280 0.0458 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6283(4) 0.8279(3) 0.1405(3) 0.0278(14) Uani 1 1 d . U . . .
C19 C 0.5679(4) 0.8304(3) 0.1842(3) 0.0306(14) Uani 1 1 d . U . . .
H19 H 0.5922 0.8320 0.2300 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4710(4) 0.8306(3) 0.1610(3) 0.0306(14) Uani 1 1 d . U . . .
C21 C 0.4636(4) 0.8267(3) -0.0228(3) 0.0327(14) Uani 1 1 d . U . . .
H21 H 0.3940 0.8124 -0.0331 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4812(4) 0.9012(3) -0.0425(3) 0.0453(18) Uani 1 1 d . U . . .
H22A H 0.4506 0.9339 -0.0170 0.068 Uiso 1 1 calc R U . . .
H22B H 0.4551 0.9002 -0.0895 0.068 Uiso 1 1 calc R U . . .
H22C H 0.5490 0.9170 -0.0335 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5064(4) 0.7728(3) -0.0644(3) 0.0464(18) Uani 1 1 d . U . . .
H23A H 0.5739 0.7881 -0.0595 0.070 Uiso 1 1 calc R U . . .
H23B H 0.4752 0.7697 -0.1108 0.070 Uiso 1 1 calc R U . . .
H23C H 0.4971 0.7262 -0.0493 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7334(4) 0.8255(3) 0.1663(3) 0.0373(16) Uani 1 1 d . U . . .
H24 H 0.7653 0.8309 0.1284 0.045 Uiso 1 1 calc R U . . .
C25 C 0.7794(4) 0.8854(3) 0.2202(3) 0.0474(19) Uani 1 1 d . U . . .
H25A H 0.7531 0.8801 0.2595 0.071 Uiso 1 1 calc R U . . .
H25B H 0.7674 0.9309 0.2049 0.071 Uiso 1 1 calc R U . . .
H25C H 0.8475 0.8838 0.2310 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7501(4) 0.7531(3) 0.1883(4) 0.0473(19) Uani 1 1 d . U . . .
H26A H 0.7212 0.7462 0.2262 0.071 Uiso 1 1 calc R U . . .
H26B H 0.8180 0.7512 0.2007 0.071 Uiso 1 1 calc R U . . .
H26C H 0.7219 0.7157 0.1520 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4111(4) 0.8355(3) 0.2139(3) 0.0429(16) Uani 1 1 d . U . . .
H27 H 0.3447 0.8366 0.1907 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4410(4) 0.9033(3) 0.2612(3) 0.057(2) Uani 1 1 d . U . . .
H28A H 0.5042 0.9023 0.2874 0.086 Uiso 1 1 calc R U . . .
H28B H 0.3965 0.9075 0.2906 0.086 Uiso 1 1 calc R U . . .
H28C H 0.4418 0.9440 0.2363 0.086 Uiso 1 1 calc R U . . .
C29 C 0.4114(4) 0.7711(4) 0.2511(4) 0.056(2) Uani 1 1 d . U . . .
H29A H 0.3859 0.7283 0.2201 0.084 Uiso 1 1 calc R U . . .
H29B H 0.3724 0.7763 0.2842 0.084 Uiso 1 1 calc R U . . .
H29C H 0.4760 0.7672 0.2729 0.084 Uiso 1 1 calc R U . . .
C30 C 0.2384(4) 0.6573(3) 0.1113(3) 0.0282(14) Uani 1 1 d . U . . .
C31 C 0.3082(4) 0.6126(3) 0.1031(3) 0.0305(14) Uani 1 1 d . U . . .
C32 C 0.3195(4) 0.5572(3) 0.1418(3) 0.0325(15) Uani 1 1 d . U . . .
H32 H 0.3669 0.5281 0.1366 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2647(4) 0.5434(3) 0.1870(3) 0.0329(14) Uani 1 1 d . U . . .
C34 C 0.1966(4) 0.5882(3) 0.1946(3) 0.0324(15) Uani 1 1 d . U . . .
H34 H 0.1581 0.5803 0.2258 0.039 Uiso 1 1 calc R U . . .
C35 C 0.1844(4) 0.6436(3) 0.1576(3) 0.0273(13) Uani 1 1 d . U . . .
C36 C 0.3758(4) 0.6243(3) 0.0569(3) 0.0365(15) Uani 1 1 d . U . . .
H36 H 0.3582 0.6650 0.0329 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4779(4) 0.6434(3) 0.0941(3) 0.0499(19) Uani 1 1 d . U . . .
H37A H 0.4828 0.6848 0.1269 0.075 Uiso 1 1 calc R U . . .
H37B H 0.5182 0.6544 0.0629 0.075 Uiso 1 1 calc R U . . .
H37C H 0.4983 0.6033 0.1162 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3693(4) 0.5595(3) 0.0051(4) 0.056(2) Uani 1 1 d . U . . .
H38A H 0.3041 0.5472 -0.0194 0.084 Uiso 1 1 calc R U . . .
H38B H 0.3894 0.5193 0.0271 0.084 Uiso 1 1 calc R U . . .
H38C H 0.4103 0.5708 -0.0255 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2804(4) 0.4868(3) 0.2320(3) 0.0389(16) Uani 1 1 d . U . . .
H39 H 0.3251 0.4568 0.2157 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3269(5) 0.5207(3) 0.3020(4) 0.067(2) Uani 1 1 d . U . . .
H40A H 0.3847 0.5515 0.3010 0.100 Uiso 1 1 calc R U . . .
H40B H 0.3423 0.4835 0.3297 0.100 Uiso 1 1 calc R U . . .
H40C H 0.2835 0.5489 0.3202 0.100 Uiso 1 1 calc R U . . .
C41 C 0.1906(4) 0.4382(3) 0.2328(3) 0.0435(18) Uani 1 1 d . U . . .
H41A H 0.1468 0.4657 0.2511 0.065 Uiso 1 1 calc R U . . .
H41B H 0.2062 0.4006 0.2599 0.065 Uiso 1 1 calc R U . . .
H41C H 0.1613 0.4170 0.1877 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1101(4) 0.6906(3) 0.1732(3) 0.0295(15) Uani 1 1 d . U . . .
H42 H 0.1136 0.7310 0.1466 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0109(4) 0.6499(3) 0.1509(3) 0.0350(16) Uani 1 1 d . U . . .
H43A H 0.0053 0.6090 0.1752 0.052 Uiso 1 1 calc R U . . .
H43B H -0.0007 0.6336 0.1037 0.052 Uiso 1 1 calc R U . . .
H43C H -0.0354 0.6811 0.1597 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1316(4) 0.7219(3) 0.2451(3) 0.0378(16) Uani 1 1 d . U . . .
H44A H 0.1284 0.6837 0.2727 0.057 Uiso 1 1 calc R U . . .
H44B H 0.0854 0.7537 0.2526 0.057 Uiso 1 1 calc R U . . .
H44C H 0.1949 0.7487 0.2563 0.057 Uiso 1 1 calc R U . . .
C45 C 0.0805(3) 0.7174(2) 0.0160(3) 0.0209(13) Uani 1 1 d . U . . .
C46 C 0.0137(3) 0.7616(2) 0.0331(3) 0.0203(13) Uani 1 1 d . U . . .
C47 C -0.0826(3) 0.7389(3) 0.0091(3) 0.0225(14) Uani 1 1 d . U . . .
H47 H -0.1267 0.7690 0.0195 0.027 Uiso 1 1 calc R U . . .
C48 C -0.1162(3) 0.6742(3) -0.0293(3) 0.0236(14) Uani 1 1 d . U . . .
C49 C -0.0500(3) 0.6336(3) -0.0476(3) 0.0252(14) Uani 1 1 d . U . . .
H49 H -0.0713 0.5905 -0.0761 0.030 Uiso 1 1 calc R U . . .
C50 C 0.0472(3) 0.6540(2) -0.0257(3) 0.0227(13) Uani 1 1 d . U . . .
C51 C 0.0415(4) 0.8341(2) 0.0746(3) 0.0230(13) Uani 1 1 d . U . . .
H51 H 0.1100 0.8383 0.0951 0.028 Uiso 1 1 calc R U . . .
C52 C -0.0120(3) 0.8439(3) 0.1301(3) 0.0273(14) Uani 1 1 d . U . . .
H52A H -0.0792 0.8425 0.1113 0.041 Uiso 1 1 calc R U . . .
H52B H 0.0118 0.8897 0.1568 0.041 Uiso 1 1 calc R U . . .
H52C H -0.0031 0.8058 0.1577 0.041 Uiso 1 1 calc R U . . .
C53 C 0.0283(3) 0.8937(3) 0.0310(3) 0.0285(15) Uani 1 1 d . U . . .
H53A H 0.0610 0.8861 -0.0054 0.043 Uiso 1 1 calc R U . . .
H53B H 0.0544 0.9394 0.0573 0.043 Uiso 1 1 calc R U . . .
H53C H -0.0390 0.8936 0.0134 0.043 Uiso 1 1 calc R U . . .
C54 C -0.2207(4) 0.6496(3) -0.0525(3) 0.0316(15) Uani 1 1 d . U . . .
H54 H -0.2278 0.5999 -0.0745 0.038 Uiso 1 1 calc R U . . .
C55 C -0.2708(4) 0.6485(3) 0.0046(3) 0.0464(18) Uani 1 1 d . U . . .
H55A H -0.2405 0.6194 0.0363 0.070 Uiso 1 1 calc R U . . .
H55B H -0.3369 0.6285 -0.0118 0.070 Uiso 1 1 calc R U . . .
H55C H -0.2674 0.6969 0.0262 0.070 Uiso 1 1 calc R U . . .
C56 C -0.2650(4) 0.6936(3) -0.1033(3) 0.0436(17) Uani 1 1 d . U . . .
H56A H -0.2616 0.7425 -0.0828 0.065 Uiso 1 1 calc R U . . .
H56B H -0.3311 0.6739 -0.1203 0.065 Uiso 1 1 calc R U . . .
H56C H -0.2312 0.6930 -0.1395 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1130(4) 0.6072(3) -0.0521(3) 0.0307(14) Uani 1 1 d . U . . .
H57 H 0.1789 0.6296 -0.0322 0.037 Uiso 1 1 calc R U . . .
C58 C 0.1009(4) 0.6048(3) -0.1263(3) 0.0461(17) Uani 1 1 d . U . . .
H58A H 0.0382 0.5804 -0.1477 0.069 Uiso 1 1 calc R U . . .
H58B H 0.1491 0.5793 -0.1413 0.069 Uiso 1 1 calc R U . . .
H58C H 0.1074 0.6532 -0.1378 0.069 Uiso 1 1 calc R U . . .
C59 C 0.1025(4) 0.5326(3) -0.0321(4) 0.0484(19) Uani 1 1 d . U . . .
H59A H 0.0374 0.5101 -0.0483 0.073 Uiso 1 1 calc R U . . .
H59B H 0.1183 0.5354 0.0160 0.073 Uiso 1 1 calc R U . . .
H59C H 0.1452 0.5045 -0.0511 0.073 Uiso 1 1 calc R U . . .
Si3 Si 0.18187(12) 0.18939(9) 0.40753(10) 0.0395(5) Uani 1 1 d . U . . .
Si4 Si 0.06559(12) 0.23365(8) 0.43652(9) 0.0363(5) Uani 1 1 d . U . . .
C60 C 0.1562(4) 0.1260(3) 0.3289(3) 0.0330(14) Uani 1 1 d . U . . .
C61 C 0.1771(4) 0.0554(3) 0.3329(3) 0.0288(14) Uani 1 1 d . U . . .
C62 C 0.2086(4) 0.0302(3) 0.3941(3) 0.0392(16) Uani 1 1 d . U . . .
H62 H 0.2165 0.0613 0.4338 0.047 Uiso 1 1 calc R U . . .
C63 C 0.2276(4) -0.0375(3) 0.3966(3) 0.0419(17) Uani 1 1 d . U . . .
H63 H 0.2479 -0.0533 0.4380 0.050 Uiso 1 1 calc R U . . .
C64 C 0.2176(4) -0.0840(3) 0.3390(4) 0.0396(16) Uani 1 1 d . U . . .
H64 H 0.2320 -0.1309 0.3418 0.047 Uiso 1 1 calc R U . . .
C65 C 0.1879(4) -0.0634(3) 0.2794(3) 0.0355(15) Uani 1 1 d . U . . .
H65 H 0.1827 -0.0956 0.2407 0.043 Uiso 1 1 calc R U . . .
C66 C 0.1640(4) 0.0073(3) 0.2740(3) 0.0290(14) Uani 1 1 d . U . . .
C67 C 0.1306(4) 0.0284(3) 0.2135(3) 0.0304(14) Uani 1 1 d . U . . .
H67 H 0.1232 -0.0041 0.1748 0.037 Uiso 1 1 calc R U . . .
C68 C 0.1072(3) 0.0972(3) 0.2082(3) 0.0249(13) Uani 1 1 d . U . . .
C69 C 0.0733(4) 0.1182(3) 0.1460(3) 0.0315(14) Uani 1 1 d . U . . .
H69 H 0.0638 0.0848 0.1077 0.038 Uiso 1 1 calc R U . . .
C70 C 0.0540(4) 0.1850(3) 0.1400(3) 0.0339(15) Uani 1 1 d . U . . .
H70 H 0.0326 0.1987 0.0977 0.041 Uiso 1 1 calc R U . . .
C71 C 0.0660(4) 0.2342(3) 0.1972(3) 0.0322(15) Uani 1 1 d . U . . .
H71 H 0.0525 0.2811 0.1930 0.039 Uiso 1 1 calc R U . . .
C72 C 0.0963(4) 0.2159(3) 0.2577(3) 0.0328(15) Uani 1 1 d . U . . .
H72 H 0.1023 0.2500 0.2953 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1197(4) 0.1461(3) 0.2666(3) 0.0269(13) Uani 1 1 d . U . . .
C74 C 0.3096(4) 0.2199(3) 0.4481(4) 0.0379(15) Uani 1 1 d . U . . .
C75 C 0.3707(4) 0.2469(3) 0.4101(3) 0.0372(15) Uani 1 1 d . U . . .
C76 C 0.4647(4) 0.2693(3) 0.4388(4) 0.0504(19) Uani 1 1 d . U . . .
H76 H 0.5055 0.2859 0.4116 0.060 Uiso 1 1 calc R U . . .
C77 C 0.5012(5) 0.2687(4) 0.5033(4) 0.062(2) Uani 1 1 d D U . . .
C78 C 0.4409(5) 0.2430(3) 0.5414(4) 0.060(2) Uani 1 1 d . U . . .
H78 H 0.4649 0.2415 0.5868 0.072 Uiso 1 1 calc R U . . .
C79 C 0.3456(4) 0.2192(3) 0.5155(4) 0.0468(17) Uani 1 1 d . U . . .
C80 C 0.3376(4) 0.2511(3) 0.3377(3) 0.0409(16) Uani 1 1 d . U . . .
H80 H 0.2672 0.2456 0.3285 0.049 Uiso 1 1 calc R U . . .
C81 C 0.3718(5) 0.3231(3) 0.3181(4) 0.068(2) Uani 1 1 d . U . . .
H81A H 0.3527 0.3611 0.3456 0.102 Uiso 1 1 calc R U . . .
H81B H 0.3441 0.3250 0.2717 0.102 Uiso 1 1 calc R U . . .
H81C H 0.4406 0.3290 0.3243 0.102 Uiso 1 1 calc R U . . .
C82 C 0.3666(4) 0.1915(3) 0.2940(4) 0.061(2) Uani 1 1 d . U . . .
H82A H 0.4354 0.1944 0.3030 0.092 Uiso 1 1 calc R U . . .
H82B H 0.3436 0.1965 0.2476 0.092 Uiso 1 1 calc R U . . .
H82C H 0.3394 0.1456 0.3035 0.092 Uiso 1 1 calc R U . . .
C83A C 0.6107(7) 0.2984(6) 0.5239(8) 0.090(4) Uiso 0.613(8) 1 d D U P A 1
H83A H 0.6461 0.2812 0.4902 0.108 Uiso 0.613(8) 1 calc R U P A 1
C84A C 0.6119(10) 0.3823(6) 0.5299(8) 0.087(4) Uiso 0.613(8) 1 d D U P A 1
H84A H 0.5666 0.3962 0.5564 0.131 Uiso 0.613(8) 1 calc R U P A 1
H84B H 0.5945 0.3966 0.4859 0.131 Uiso 0.613(8) 1 calc R U P A 1
H84C H 0.6751 0.4055 0.5512 0.131 Uiso 0.613(8) 1 calc R U P A 1
C85A C 0.6508(10) 0.2766(8) 0.5934(8) 0.113(5) Uiso 0.613(8) 1 d D U P A 1
H85A H 0.6502 0.2251 0.5898 0.170 Uiso 0.613(8) 1 calc R U P A 1
H85B H 0.7156 0.2999 0.6094 0.170 Uiso 0.613(8) 1 calc R U P A 1
H85C H 0.6117 0.2912 0.6244 0.170 Uiso 0.613(8) 1 calc R U P A 1
C83B C 0.5959(9) 0.3057(9) 0.5508(10) 0.092(4) Uiso 0.387(8) 1 d D U P A 2
H83B H 0.5984 0.3233 0.5980 0.111 Uiso 0.387(8) 1 calc R U P A 2
C84B C 0.6536(16) 0.3477(13) 0.5072(12) 0.099(5) Uiso 0.387(8) 1 d D U P A 2
H84D H 0.6138 0.3784 0.4830 0.149 Uiso 0.387(8) 1 calc R U P A 2
H84E H 0.6740 0.3141 0.4758 0.149 Uiso 0.387(8) 1 calc R U P A 2
H84F H 0.7089 0.3766 0.5355 0.149 Uiso 0.387(8) 1 calc R U P A 2
C85B C 0.6570(15) 0.2467(11) 0.5304(15) 0.112(5) Uiso 0.387(8) 1 d D U P A 2
H85D H 0.6413 0.2039 0.5501 0.168 Uiso 0.387(8) 1 calc R U P A 2
H85E H 0.6435 0.2356 0.4823 0.168 Uiso 0.387(8) 1 calc R U P A 2
H85F H 0.7241 0.2643 0.5461 0.168 Uiso 0.387(8) 1 calc R U P A 2
C86 C 0.2858(5) 0.1911(4) 0.5641(4) 0.061(2) Uani 1 1 d . U . . .
H86 H 0.2191 0.1794 0.5393 0.073 Uiso 1 1 calc R U . . .
C87 C 0.3170(5) 0.1234(4) 0.5885(4) 0.069(2) Uani 1 1 d . U . . .
H87A H 0.3794 0.1343 0.6175 0.103 Uiso 1 1 calc R U . . .
H87B H 0.3198 0.0893 0.5508 0.103 Uiso 1 1 calc R U . . .
H87C H 0.2718 0.1031 0.6129 0.103 Uiso 1 1 calc R U . . .
C88 C 0.2874(5) 0.2468(4) 0.6211(4) 0.082(3) Uani 1 1 d . U . . .
H88A H 0.2457 0.2287 0.6489 0.122 Uiso 1 1 calc R U . . .
H88B H 0.2658 0.2894 0.6043 0.122 Uiso 1 1 calc R U . . .
H88C H 0.3518 0.2585 0.6471 0.122 Uiso 1 1 calc R U . . .
C89 C 0.0869(4) 0.2990(3) 0.5130(3) 0.0354(15) Uani 1 1 d . U . . .
C90 C 0.1410(4) 0.3669(3) 0.5211(3) 0.0377(15) Uani 1 1 d . U . . .
C91 C 0.1494(4) 0.4127(3) 0.5791(3) 0.0367(16) Uani 1 1 d . U . . .
H91 H 0.1849 0.4582 0.5834 0.044 Uiso 1 1 calc R U . . .
C92 C 0.1080(4) 0.3947(3) 0.6307(3) 0.0345(15) Uani 1 1 d . U . . .
C93 C 0.0567(4) 0.3276(3) 0.6223(3) 0.0365(16) Uani 1 1 d . U . . .
H93 H 0.0273 0.3139 0.6567 0.044 Uiso 1 1 calc R U . . .
C94 C 0.0465(4) 0.2797(3) 0.5658(3) 0.0358(15) Uani 1 1 d . U . . .
C95 C 0.1900(5) 0.3933(3) 0.4685(4) 0.0515(18) Uani 1 1 d . U . . .
H95 H 0.1762 0.3553 0.4300 0.062 Uiso 1 1 calc R U . . .
C96 C 0.1548(5) 0.4603(3) 0.4442(4) 0.058(2) Uani 1 1 d . U . . .
H96A H 0.1724 0.4995 0.4801 0.087 Uiso 1 1 calc R U . . .
H96B H 0.0861 0.4520 0.4298 0.087 Uiso 1 1 calc R U . . .
H96C H 0.1833 0.4721 0.4072 0.087 Uiso 1 1 calc R U . . .
C97 C 0.2962(4) 0.4072(3) 0.4927(4) 0.061(2) Uani 1 1 d . U . . .
H97A H 0.3259 0.4216 0.4569 0.092 Uiso 1 1 calc R U . . .
H97B H 0.3194 0.3640 0.5069 0.092 Uiso 1 1 calc R U . . .
H97C H 0.3118 0.4451 0.5298 0.092 Uiso 1 1 calc R U . . .
C98 C 0.1166(4) 0.4457(3) 0.6916(3) 0.0394(16) Uani 1 1 d . U . . .
H98 H 0.1499 0.4920 0.6850 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0192(4) 0.4577(3) 0.7049(3) 0.0424(17) Uani 1 1 d . U . . .
H99A H -0.0170 0.4760 0.6671 0.064 Uiso 1 1 calc R U . . .
H99B H 0.0268 0.4920 0.7443 0.064 Uiso 1 1 calc R U . . .
H99C H -0.0143 0.4127 0.7117 0.064 Uiso 1 1 calc R U . . .
C100 C 0.1745(5) 0.4190(3) 0.7515(3) 0.0546(19) Uani 1 1 d . U . . .
H10A H 0.1430 0.3734 0.7586 0.082 Uiso 1 1 calc R U . . .
H10B H 0.1801 0.4535 0.7906 0.082 Uiso 1 1 calc R U . . .
H10C H 0.2374 0.4132 0.7437 0.082 Uiso 1 1 calc R U . . .
C101 C -0.0136(5) 0.2083(3) 0.5617(3) 0.0426(17) Uani 1 1 d . U . . .
H101 H -0.0063 0.1783 0.5213 0.051 Uiso 1 1 calc R U . . .
C102 C -0.1178(4) 0.2171(3) 0.5540(4) 0.055(2) Uani 1 1 d . U . . .
H10D H -0.1278 0.2443 0.5939 0.083 Uiso 1 1 calc R U . . .
H10E H -0.1554 0.1703 0.5472 0.083 Uiso 1 1 calc R U . . .
H10F H -0.1370 0.2422 0.5160 0.083 Uiso 1 1 calc R U . . .
C103 C 0.0198(5) 0.1692(3) 0.6215(3) 0.0543(19) Uani 1 1 d . U . . .
H10G H 0.0122 0.1969 0.6618 0.081 Uiso 1 1 calc R U . . .
H10H H 0.0862 0.1632 0.6246 0.081 Uiso 1 1 calc R U . . .
H10I H -0.0180 0.1226 0.6159 0.081 Uiso 1 1 calc R U . . .
C104 C -0.0609(4) 0.2039(3) 0.3948(3) 0.0288(15) Uani 1 1 d . U . . .
C105 C -0.1072(4) 0.1340(3) 0.3865(3) 0.0321(15) Uani 1 1 d . U . . .
C106 C -0.2044(4) 0.1202(3) 0.3605(3) 0.0372(17) Uani 1 1 d . U . . .
H106 H -0.2346 0.0730 0.3559 0.045 Uiso 1 1 calc R U . . .
C107 C -0.2577(4) 0.1721(3) 0.3415(3) 0.0433(18) Uani 1 1 d . U . . .
C108 C -0.2114(4) 0.2404(3) 0.3488(3) 0.0392(17) Uani 1 1 d . U . . .
H108 H -0.2466 0.2773 0.3356 0.047 Uiso 1 1 calc R U . . .
C109 C -0.1157(4) 0.2573(3) 0.3744(3) 0.0339(16) Uani 1 1 d . U . . .
C110 C -0.0574(4) 0.0701(3) 0.4030(3) 0.0386(16) Uani 1 1 d . U . . .
H110 H 0.0096 0.0879 0.4244 0.046 Uiso 1 1 calc R U . . .
C111 C -0.1012(5) 0.0281(3) 0.4508(3) 0.0527(19) Uani 1 1 d . U . . .
H11A H -0.0931 0.0578 0.4932 0.079 Uiso 1 1 calc R U . . .
H11B H -0.0699 -0.0141 0.4573 0.079 Uiso 1 1 calc R U . . .
H11C H -0.1684 0.0138 0.4326 0.079 Uiso 1 1 calc R U . . .
C112 C -0.0576(4) 0.0225(3) 0.3401(3) 0.0441(17) Uani 1 1 d . U . . .
H11D H -0.1220 0.0002 0.3207 0.066 Uiso 1 1 calc R U . . .
H11E H -0.0172 -0.0143 0.3502 0.066 Uiso 1 1 calc R U . . .
H11F H -0.0336 0.0507 0.3088 0.066 Uiso 1 1 calc R U . . .
C113 C -0.3621(4) 0.1567(4) 0.3120(4) 0.067(3) Uani 1 1 d D U . . .
H1A3 H -0.3995 0.1773 0.3429 0.081 Uiso 0.501(9) 1 calc R U P B 1
H1B3 H -0.3896 0.2023 0.3122 0.081 Uiso 0.499(9) 1 calc R U P B 2
C1A7 C -0.3856(10) 0.1849(8) 0.2443(7) 0.074(5) Uiso 0.501(9) 1 d D U P B 1
H11G H -0.3397 0.1721 0.2180 0.112 Uiso 0.501(9) 1 calc R U P B 1
H11H H -0.3829 0.2365 0.2512 0.112 Uiso 0.501(9) 1 calc R U P B 1
H11I H -0.4490 0.1637 0.2211 0.112 Uiso 0.501(9) 1 calc R U P B 1
C1A8 C -0.3961(12) 0.0763(6) 0.2912(12) 0.111(5) Uiso 0.501(9) 1 d D U P B 1
H11J H -0.3730 0.0603 0.2518 0.166 Uiso 0.501(9) 1 calc R U P B 1
H11K H -0.4650 0.0681 0.2815 0.166 Uiso 0.501(9) 1 calc R U P B 1
H11L H -0.3715 0.0498 0.3270 0.166 Uiso 0.501(9) 1 calc R U P B 1
C1B7 C -0.3804(12) 0.1200(10) 0.2407(6) 0.097(5) Uiso 0.499(9) 1 d D U P B 2
H11M H -0.3474 0.0781 0.2393 0.146 Uiso 0.499(9) 1 calc R U P B 2
H11N H -0.3574 0.1529 0.2126 0.146 Uiso 0.499(9) 1 calc R U P B 2
H11O H -0.4482 0.1055 0.2247 0.146 Uiso 0.499(9) 1 calc R U P B 2
C1B8 C -0.4120(11) 0.1074(9) 0.3544(9) 0.094(6) Uiso 0.499(9) 1 d D U P B 2
H11P H -0.3981 0.0589 0.3452 0.141 Uiso 0.499(9) 1 calc R U P B 2
H11Q H -0.4802 0.1081 0.3430 0.141 Uiso 0.499(9) 1 calc R U P B 2
H11R H -0.3887 0.1244 0.4012 0.141 Uiso 0.499(9) 1 calc R U P B 2
C116 C -0.0706(4) 0.3335(3) 0.3776(3) 0.0399(16) Uiso 1 1 d . . . . .
H116 H -0.0024 0.3358 0.3982 0.048 Uiso 1 1 calc R U . . .
C117 C -0.0765(4) 0.3547(3) 0.3082(3) 0.050(2) Uani 1 1 d . . . . .
H1A7 H -0.0496 0.3203 0.2817 0.075 Uiso 1 1 calc R U . . .
H1B7 H -0.0412 0.4018 0.3110 0.075 Uiso 1 1 calc R U . . .
H1C7 H -0.1426 0.3556 0.2876 0.075 Uiso 1 1 calc R U . . .
C118 C -0.1128(5) 0.3850(3) 0.4209(4) 0.061(2) Uani 1 1 d . . . . .
H1A8 H -0.1808 0.3812 0.4042 0.092 Uiso 1 1 calc R U . . .
H1B8 H -0.0838 0.4335 0.4202 0.092 Uiso 1 1 calc R U . . .
H1C8 H -0.1007 0.3734 0.4662 0.092 Uiso 1 1 calc R U . . .
C119 C 0.4858(14) 0.0705(13) 0.4653(16) 0.323(9) Uiso 1 1 d . . . . .
H119 H 0.4810 0.1138 0.4472 0.388 Uiso 1 1 calc R U . . .
C120 C 0.4668(11) 0.0047(15) 0.4399(10) 0.248(8) Uiso 1 1 d . . . . .
H120 H 0.4373 -0.0037 0.3945 0.297 Uiso 1 1 calc R U . . .
C121 C 0.5167(14) 0.0537(14) 0.5309(15) 0.290(10) Uiso 1 1 d . . . . .
H121 H 0.5288 0.0950 0.5622 0.348 Uiso 1 1 calc R U . . .
C1A2 C 0.5676(13) 0.5983(8) 0.2915(10) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A1 H 0.5757 0.6199 0.3373 0.203 Uiso 0.5 1 calc R U P C 1
H1A2 H 0.6140 0.6229 0.2706 0.203 Uiso 0.5 1 calc R U P C 1
H1A3 H 0.5040 0.6021 0.2676 0.203 Uiso 0.5 1 calc R U P C 1
C1A3 C 0.5809(14) 0.5241(9) 0.2903(9) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A4 H 0.5348 0.5000 0.3127 0.163 Uiso 0.5 1 calc R U P C 1
H1A5 H 0.6447 0.5209 0.3156 0.163 Uiso 0.5 1 calc R U P C 1
C1A4 C 0.5698(14) 0.4854(8) 0.2216(8) 0.136(8) Uiso 0.5 1 d D . P C 1
H1A6 H 0.6030 0.5151 0.1949 0.164 Uiso 0.5 1 calc R U P C 1
H1A7 H 0.5023 0.4761 0.2001 0.164 Uiso 0.5 1 calc R U P C 1
C1A5 C 0.611(3) 0.4152(12) 0.2255(11) 0.227(17) Uiso 0.5 1 d D . P C 1
H1A8 H 0.5649 0.3758 0.1994 0.273 Uiso 0.5 1 calc R U P C 1
H1A9 H 0.6691 0.4173 0.2079 0.273 Uiso 0.5 1 calc R U P C 1
C1A6 C 0.6317(16) 0.4040(11) 0.2971(12) 0.154(10) Uiso 0.5 1 d D . P C 1
H1AX H 0.6581 0.3594 0.3014 0.231 Uiso 0.5 1 calc R U P C 1
H1AY H 0.6772 0.4433 0.3223 0.231 Uiso 0.5 1 calc R U P C 1
H1AZ H 0.5734 0.4019 0.3139 0.231 Uiso 0.5 1 calc R U P C 1
C1B2 C 0.6614(10) 0.3748(8) 0.1673(8) 0.081(5) Uiso 0.5 1 d D . P D 2
H1B1 H 0.6585 0.3745 0.1200 0.121 Uiso 0.5 1 calc R U P D 2
H1B2 H 0.7121 0.4110 0.1918 0.121 Uiso 0.5 1 calc R U P D 2
H1B3 H 0.6736 0.3283 0.1800 0.121 Uiso 0.5 1 calc R U P D 2
C1B3 C 0.5722(14) 0.3906(14) 0.1825(11) 0.200(14) Uiso 0.5 1 d D . P D 2
H1B4 H 0.5211 0.3544 0.1569 0.240 Uiso 0.5 1 calc R U P D 2
H1B5 H 0.5596 0.4372 0.1687 0.240 Uiso 0.5 1 calc R U P D 2
C1B4 C 0.571(3) 0.3921(11) 0.2548(13) 0.42(4) Uiso 0.5 1 d D . P D 2
H1B6 H 0.5086 0.3702 0.2600 0.509 Uiso 0.5 1 calc R U P D 2
H1B7 H 0.6191 0.3640 0.2754 0.509 Uiso 0.5 1 calc R U P D 2
C1B5 C 0.5907(18) 0.4663(11) 0.2890(11) 0.160(10) Uiso 0.5 1 d D . P D 2
H1B8 H 0.5416 0.4937 0.2686 0.192 Uiso 0.5 1 calc R U P D 2
H1B9 H 0.6520 0.4884 0.2820 0.192 Uiso 0.5 1 calc R U P D 2
C1B6 C 0.594(3) 0.4716(18) 0.3613(12) 0.37(3) Uiso 0.5 1 d D . P D 2
H1BX H 0.6067 0.5215 0.3803 0.560 Uiso 0.5 1 calc R U P D 2
H1BY H 0.5326 0.4511 0.3688 0.560 Uiso 0.5 1 calc R U P D 2
H1BZ H 0.6431 0.4458 0.3821 0.560 Uiso 0.5 1 calc R U P D 2


_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 C15 1.869(5) . ?
Si1 C1 1.885(6) . ?
Si1 Si2 2.140(2) . ?
Si2 C45 1.890(5) . ?
Si2 C30 1.888(6) . ?
C1 C2 1.406(8) . ?
C1 C14 1.430(7) . ?
C2 C3 1.433(7) . ?
C2 C7 1.453(7) . ?
C3 C4 1.352(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(7) . ?
C8 C9 1.372(8) . ?
C8 H8 0.9500 . ?
C9 C14 1.438(7) . ?
C9 C10 1.436(7) . ?
C10 C11 1.327(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(8) . ?
C13 H13 0.9500 . ?
C15 C20 1.393(8) . ?
C15 C16 1.420(8) . ?
C16 C17 1.405(7) . ?
C16 C21 1.507(8) . ?
C17 C18 1.358(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(8) . ?
C18 C24 1.532(7) . ?
C19 C20 1.405(7) . ?
C19 H19 0.9500 . ?
C20 C27 1.536(8) . ?
C21 C23 1.540(8) . ?
C21 C22 1.532(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.520(8) . ?
C24 C26 1.534(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(8) . ?
C27 C29 1.522(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.388(8) . ?
C30 C31 1.423(7) . ?
C31 C32 1.403(8) . ?
C31 C36 1.522(8) . ?
C32 C33 1.376(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(7) . ?
C33 C39 1.514(8) . ?
C34 C35 1.381(7) . ?
C34 H34 0.9500 . ?
C35 C42 1.542(7) . ?
C36 C37 1.529(7) . ?
C36 C38 1.542(8) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.526(7) . ?
C39 C40 1.531(8) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.516(8) . ?
C42 C43 1.530(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.400(6) . ?
C45 C46 1.431(7) . ?
C46 C47 1.404(6) . ?
C46 C51 1.528(7) . ?
C47 C48 1.390(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(7) . ?
C48 C54 1.516(6) . ?
C49 C50 1.403(6) . ?
C49 H49 0.9500 . ?
C50 C57 1.522(7) . ?
C51 C52 1.523(7) . ?
C51 C53 1.535(7) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.512(8) . ?
C54 C55 1.514(8) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.520(8) . ?
C57 C59 1.530(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Si3 C60 1.886(6) . ?
Si3 C74 1.894(6) . ?
Si3 Si4 2.138(2) . ?
Si4 C89 1.877(6) . ?
Si4 C104 1.883(5) . ?
C60 C73 1.416(8) . ?
C60 C61 1.427(7) . ?
C61 C62 1.421(8) . ?
C61 C66 1.426(8) . ?
C62 C63 1.359(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.350(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.445(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.379(8) . ?
C67 C68 1.406(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(8) . ?
C68 C73 1.428(7) . ?
C69 C70 1.352(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.414(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.349(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.437(7) . ?
C72 H72 0.9500 . ?
C74 C75 1.395(8) . ?
C74 C79 1.406(9) . ?
C75 C76 1.389(7) . ?
C75 C80 1.509(9) . ?
C76 C77 1.351(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.379(10) . ?
C77 C83B 1.585(10) . ?
C77 C83A 1.598(9) . ?
C78 C79 1.398(8) . ?
C78 H78 0.9500 . ?
C79 C86 1.558(10) . ?
C80 C81 1.538(8) . ?
C80 C82 1.534(8) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83A C85A 1.572(10) . ?
C83A C84A 1.596(10) . ?
C83A H83A 1.0000 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C83B C84B 1.577(11) . ?
C83B C85B 1.587(11) . ?
C83B H83B 1.0000 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86 C88 1.509(10) . ?
C86 C87 1.524(9) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C94 1.408(8) . ?
C89 C90 1.423(7) . ?
C90 C91 1.398(8) . ?
C90 C95 1.519(9) . ?
C91 C92 1.387(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(7) . ?
C92 C98 1.497(8) . ?
C93 C94 1.391(8) . ?
C93 H93 0.9500 . ?
C94 C101 1.528(7) . ?
C95 C97 1.521(8) . ?
C95 C96 1.531(8) . ?
C95 H95 1.0000 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.537(7) . ?
C98 C100 1.535(8) . ?
C98 H98 1.0000 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C102 1.528(8) . ?
C101 C103 1.547(9) . ?
C101 H101 1.0000 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.412(7) . ?
C104 C109 1.414(7) . ?
C105 C106 1.403(7) . ?
C105 C110 1.525(7) . ?
C106 C107 1.371(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.385(7) . ?
C107 C113 1.515(8) . ?
C108 C109 1.385(7) . ?
C108 H108 0.9500 . ?
C109 C116 1.524(7) . ?
C110 C112 1.518(8) . ?
C110 C111 1.534(8) . ?
C110 H110 1.0000 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C1B7 1.540(10) . ?
C113 C1A7 1.553(10) . ?
C113 C1A8 1.555(10) . ?
C113 C1B8 1.572(10) . ?
C113 H1A3 1.0000 . ?
C113 H1B3 1.0000 . ?
C1A7 H11G 0.9800 . ?
C1A7 H11H 0.9800 . ?
C1A7 H11I 0.9800 . ?
C1A8 H11J 0.9800 . ?
C1A8 H11K 0.9800 . ?
C1A8 H11L 0.9800 . ?
C1B7 H11M 0.9800 . ?
C1B7 H11N 0.9800 . ?
C1B7 H11O 0.9800 . ?
C1B8 H11P 0.9800 . ?
C1B8 H11Q 0.9800 . ?
C1B8 H11R 0.9800 . ?
C116 C118 1.527(8) . ?
C116 C117 1.533(8) . ?
C116 H116 1.0000 . ?
C117 H1A7 0.9800 . ?
C117 H1B7 0.9800 . ?
C117 H1C7 0.9800 . ?
C118 H1A8 0.9800 . ?
C118 H1B8 0.9800 . ?
C118 H1C8 0.9800 . ?
C119 C120 1.30(2) . ?
C119 C121 1.44(3) . ?
C119 H119 0.9500 . ?
C120 C121 1.35(2) 2_656 ?
C120 C121 1.99(2) . ?
C120 H120 0.9500 . ?
C121 C120 1.35(2) 2_656 ?
C121 H121 0.9500 . ?
C1A2 C1A3 1.454(9) . ?
C1A2 H1A1 0.9800 . ?
C1A2 H1A2 0.9800 . ?
C1A2 H1A3 0.9800 . ?
C1A3 C1A4 1.516(9) . ?
C1A3 H1A4 0.9900 . ?
C1A3 H1A5 0.9900 . ?
C1A4 C1A5 1.532(9) . ?
C1A4 H1A6 0.9900 . ?
C1A4 H1A7 0.9900 . ?
C1A5 C1A6 1.507(10) . ?
C1A5 H1A8 0.9900 . ?
C1A5 H1A9 0.9900 . ?
C1A6 H1AX 0.9800 . ?
C1A6 H1AY 0.9800 . ?
C1A6 H1AZ 0.9800 . ?
C1B2 C1B3 1.453(10) . ?
C1B2 H1B1 0.9800 . ?
C1B2 H1B2 0.9800 . ?
C1B2 H1B3 0.9800 . ?
C1B3 C1B4 1.510(10) . ?
C1B3 H1B4 0.9900 . ?
C1B3 H1B5 0.9900 . ?
C1B4 C1B5 1.496(11) . ?
C1B4 H1B6 0.9900 . ?
C1B4 H1B7 0.9900 . ?
C1B5 C1B6 1.493(10) . ?
C1B5 H1B8 0.9900 . ?
C1B5 H1B9 0.9900 . ?
C1B6 H1BX 0.9800 . ?
C1B6 H1BY 0.9800 . ?
C1B6 H1BZ 0.9800 . ?

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
C15 Si1 C1 118.3(2) . . ?
C15 Si1 Si2 121.91(18) . . ?
C1 Si1 Si2 119.09(17) . . ?
C45 Si2 C30 112.6(2) . . ?
C45 Si2 Si1 123.44(17) . . ?
C30 Si2 Si1 123.34(17) . . ?
C2 C1 C14 119.7(5) . . ?
C2 C1 Si1 123.7(4) . . ?
C14 C1 Si1 116.6(5) . . ?
C1 C2 C3 123.8(5) . . ?
C1 C2 C7 120.0(5) . . ?
C3 C2 C7 116.2(6) . . ?
C4 C3 C2 121.8(6) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 122.0(5) . . ?
C8 C7 C2 118.3(6) . . ?
C6 C7 C2 119.7(5) . . ?
C9 C8 C7 123.1(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C14 119.5(5) . . ?
C8 C9 C10 122.5(5) . . ?
C14 C9 C10 117.9(6) . . ?
C11 C10 C9 122.1(6) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.9(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C1 123.1(5) . . ?
C13 C14 C9 117.5(5) . . ?
C1 C14 C9 119.4(6) . . ?
C20 C15 C16 117.8(5) . . ?
C20 C15 Si1 124.6(4) . . ?
C16 C15 Si1 117.6(5) . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 C21 118.6(5) . . ?
C15 C16 C21 121.9(5) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 C24 120.9(5) . . ?
C19 C18 C24 119.7(6) . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.0(5) . . ?
C15 C20 C27 123.0(5) . . ?
C19 C20 C27 116.0(6) . . ?
C16 C21 C23 113.0(5) . . ?
C16 C21 C22 111.2(5) . . ?
C23 C21 C22 111.1(5) . . ?
C16 C21 H21 107.0 . . ?
C23 C21 H21 107.1 . . ?
C22 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.4 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C18 113.7(5) . . ?
C25 C24 C26 111.3(5) . . ?
C18 C24 C26 110.9(4) . . ?
C25 C24 H24 106.9 . . ?
C18 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.4 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.8(6) . . ?
C28 C27 C20 111.8(5) . . ?
C29 C27 C20 112.1(5) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
C20 C27 H27 107.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 117.9(5) . . ?
C35 C30 Si2 118.3(4) . . ?
C31 C30 Si2 123.5(5) . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 C36 117.6(5) . . ?
C30 C31 C36 123.3(5) . . ?
C33 C32 C31 122.6(6) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 117.5(6) . . ?
C32 C33 C39 123.0(5) . . ?
C34 C33 C39 119.3(6) . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C30 121.7(5) . . ?
C34 C35 C42 115.7(6) . . ?
C30 C35 C42 122.5(5) . . ?
C31 C36 C37 112.2(6) . . ?
C31 C36 C38 112.5(5) . . ?
C37 C36 C38 108.9(5) . . ?
C31 C36 H36 107.6 . . ?
C37 C36 H36 107.7 . . ?
C38 C36 H36 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C41 113.4(5) . . ?
C33 C39 C40 110.2(5) . . ?
C41 C39 C40 110.2(6) . . ?
C33 C39 H39 107.6 . . ?
C41 C39 H39 107.5 . . ?
C40 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 112.9(5) . . ?
C44 C42 C35 111.6(5) . . ?
C43 C42 C35 110.6(4) . . ?
C44 C42 H42 107.1 . . ?
C43 C42 H42 107.1 . . ?
C35 C42 H42 107.1 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.6(4) . . ?
C50 C45 Si2 116.0(4) . . ?
C46 C45 Si2 124.3(4) . . ?
C47 C46 C45 118.8(4) . . ?
C47 C46 C51 117.6(5) . . ?
C45 C46 C51 123.6(4) . . ?
C48 C47 C46 122.7(5) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C49 C48 C47 117.3(5) . . ?
C49 C48 C54 120.9(5) . . ?
C47 C48 C54 121.7(5) . . ?
C48 C49 C50 122.3(5) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C45 120.0(5) . . ?
C49 C50 C57 117.6(4) . . ?
C45 C50 C57 122.3(4) . . ?
C52 C51 C46 113.1(4) . . ?
C52 C51 C53 109.9(4) . . ?
C46 C51 C53 110.7(5) . . ?
C52 C51 H51 107.6 . . ?
C46 C51 H51 107.6 . . ?
C53 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.4 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 C56 111.2(4) . . ?
C48 C54 C55 111.7(5) . . ?
C56 C54 C55 111.7(5) . . ?
C48 C54 H54 107.3 . . ?
C56 C54 H54 107.3 . . ?
C55 C54 H54 107.3 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C50 111.1(5) . . ?
C58 C57 C59 111.1(5) . . ?
C50 C57 C59 112.8(5) . . ?
C58 C57 H57 107.2 . . ?
C50 C57 H57 107.2 . . ?
C59 C57 H57 107.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.6 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.4 . . ?
C57 C59 H59B 109.6 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.4 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 Si3 C74 117.9(3) . . ?
C60 Si3 Si4 117.30(19) . . ?
C74 Si3 Si4 124.1(2) . . ?
C89 Si4 C104 116.6(3) . . ?
C89 Si4 Si3 119.4(2) . . ?
C104 Si4 Si3 123.7(2) . . ?
C73 C60 C61 119.0(5) . . ?
C73 C60 Si3 123.0(4) . . ?
C61 C60 Si3 118.0(4) . . ?
C62 C61 C60 122.1(5) . . ?
C62 C61 C66 118.4(5) . . ?
C60 C61 C66 119.5(6) . . ?
C63 C62 C61 121.1(6) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.8(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C65 C64 C63 121.1(6) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C67 C66 C61 120.6(5) . . ?
C67 C66 C65 121.2(5) . . ?
C61 C66 C65 118.2(6) . . ?
C66 C67 C68 121.3(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C67 C68 C69 120.8(5) . . ?
C67 C68 C73 119.0(5) . . ?
C69 C68 C73 120.2(5) . . ?
C70 C69 C68 121.4(5) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C69 C70 C71 119.2(6) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C72 C71 C70 121.4(6) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C71 C72 C73 121.3(5) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C60 C73 C68 120.6(5) . . ?
C60 C73 C72 123.0(5) . . ?
C68 C73 C72 116.4(5) . . ?
C75 C74 C79 117.9(6) . . ?
C75 C74 Si3 118.8(5) . . ?
C79 C74 Si3 123.2(5) . . ?
C76 C75 C74 119.9(7) . . ?
C76 C75 C80 118.6(6) . . ?
C74 C75 C80 121.5(5) . . ?
C77 C76 C75 123.3(7) . . ?
C77 C76 H76 118.3 . . ?
C75 C76 H76 118.3 . . ?
C76 C77 C78 117.1(6) . . ?
C76 C77 C83B 133.3(10) . . ?
C78 C77 C83B 108.4(10) . . ?
C76 C77 C83A 113.3(8) . . ?
C78 C77 C83A 129.6(9) . . ?
C77 C78 C79 122.5(7) . . ?
C77 C78 H78 118.8 . . ?
C79 C78 H78 118.8 . . ?
C78 C79 C74 119.3(7) . . ?
C78 C79 C86 117.0(7) . . ?
C74 C79 C86 123.7(6) . . ?
C75 C80 C81 112.3(5) . . ?
C75 C80 C82 112.5(5) . . ?
C81 C80 C82 109.5(6) . . ?
C75 C80 H80 107.4 . . ?
C81 C80 H80 107.4 . . ?
C82 C80 H80 107.4 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.4 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85A C83A C84A 109.4(11) . . ?
C85A C83A C77 108.5(10) . . ?
C84A C83A C77 103.5(9) . . ?
C85A C83A H83A 111.5 . . ?
C84A C83A H83A 111.9 . . ?
C77 C83A H83A 111.7 . . ?
C83A C84A H84A 109.3 . . ?
C83A C84A H84B 109.6 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C83A C85A H85A 110.3 . . ?
C83A C85A H85B 109.2 . . ?
H85A C85A H85B 109.5 . . ?
C83A C85A H85C 108.9 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84B C83B C85B 80.5(16) . . ?
C84B C83B C77 106.6(15) . . ?
C85B C83B C77 94.6(13) . . ?
C84B C83B H83B 120.9 . . ?
C85B C83B H83B 123.3 . . ?
C77 C83B H83B 121.7 . . ?
C83B C84B H84D 109.2 . . ?
C83B C84B H84E 109.4 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.7 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C83B C85B H85D 107.0 . . ?
C83B C85B H85E 111.6 . . ?
H85D C85B H85E 109.5 . . ?
C83B C85B H85F 109.8 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C88 C86 C87 110.9(7) . . ?
C88 C86 C79 111.6(6) . . ?
C87 C86 C79 111.7(6) . . ?
C88 C86 H86 107.5 . . ?
C87 C86 H86 107.5 . . ?
C79 C86 H86 107.5 . . ?
C86 C87 H87A 109.4 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.4 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 117.8(5) . . ?
C94 C89 Si4 118.0(4) . . ?
C90 C89 Si4 124.3(5) . . ?
C91 C90 C89 119.7(6) . . ?
C91 C90 C95 117.4(5) . . ?
C89 C90 C95 122.9(6) . . ?
C92 C91 C90 122.8(5) . . ?
C92 C91 H91 118.6 . . ?
C90 C91 H91 118.6 . . ?
C91 C92 C93 116.7(6) . . ?
C91 C92 C98 121.4(5) . . ?
C93 C92 C98 121.9(6) . . ?
C94 C93 C92 123.0(6) . . ?
C94 C93 H93 118.5 . . ?
C92 C93 H93 118.5 . . ?
C93 C94 C89 120.0(5) . . ?
C93 C94 C101 118.2(6) . . ?
C89 C94 C101 121.7(5) . . ?
C97 C95 C96 109.1(5) . . ?
C97 C95 C90 111.5(6) . . ?
C96 C95 C90 112.6(5) . . ?
C97 C95 H95 107.8 . . ?
C96 C95 H95 107.8 . . ?
C90 C95 H95 107.8 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.4 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.4 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92 C98 C99 111.1(5) . . ?
C92 C98 C100 110.9(5) . . ?
C99 C98 C100 109.5(6) . . ?
C92 C98 H98 108.4 . . ?
C99 C98 H98 108.5 . . ?
C100 C98 H98 108.4 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.4 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C94 C101 C102 111.0(5) . . ?
C94 C101 C103 111.8(5) . . ?
C102 C101 C103 111.1(6) . . ?
C94 C101 H101 107.6 . . ?
C102 C101 H101 107.6 . . ?
C103 C101 H101 107.6 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.4 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.4 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C105 C104 C109 117.4(5) . . ?
C105 C104 Si4 125.6(4) . . ?
C109 C104 Si4 116.9(4) . . ?
C106 C105 C104 119.7(5) . . ?
C106 C105 C110 116.5(5) . . ?
C104 C105 C110 123.8(5) . . ?
C107 C106 C105 122.9(5) . . ?
C107 C106 H106 118.6 . . ?
C105 C106 H106 118.6 . . ?
C106 C107 C108 117.0(5) . . ?
C106 C107 C113 122.6(5) . . ?
C108 C107 C113 120.4(6) . . ?
C109 C108 C107 122.8(6) . . ?
C109 C108 H108 118.6 . . ?
C107 C108 H108 118.6 . . ?
C108 C109 C104 120.2(5) . . ?
C108 C109 C116 118.7(5) . . ?
C104 C109 C116 121.0(5) . . ?
C105 C110 C112 109.9(5) . . ?
C105 C110 C111 112.6(5) . . ?
C112 C110 C111 110.5(5) . . ?
C105 C110 H110 107.9 . . ?
C112 C110 H110 107.9 . . ?
C111 C110 H110 107.9 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.4 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C107 C113 C1B7 111.3(8) . . ?
C107 C113 C1A7 111.1(7) . . ?
C107 C113 C1A8 112.7(8) . . ?
C1A7 C113 C1A8 100.4(11) . . ?
C107 C113 C1B8 109.8(8) . . ?
C1B7 C113 C1B8 108.9(10) . . ?
C107 C113 H1A3 110.6 . . ?
C1A7 C113 H1A3 110.4 . . ?
C1A8 C113 H1A3 111.2 . . ?
C107 C113 H1B3 109.0 . . ?
C1B7 C113 H1B3 108.6 . . ?
C1B8 C113 H1B3 109.2 . . ?
C113 C1A7 H11G 109.3 . . ?
C113 C1A7 H11H 109.6 . . ?
H11G C1A7 H11H 109.5 . . ?
C113 C1A7 H11I 109.4 . . ?
H11G C1A7 H11I 109.5 . . ?
H11H C1A7 H11I 109.5 . . ?
C113 C1A8 H11J 110.2 . . ?
C113 C1A8 H11K 109.2 . . ?
H11J C1A8 H11K 109.5 . . ?
C113 C1A8 H11L 109.0 . . ?
H11J C1A8 H11L 109.5 . . ?
H11K C1A8 H11L 109.5 . . ?
C113 C1B7 H11M 109.1 . . ?
C113 C1B7 H11N 109.8 . . ?
H11M C1B7 H11N 109.5 . . ?
C113 C1B7 H11O 109.5 . . ?
H11M C1B7 H11O 109.5 . . ?
H11N C1B7 H11O 109.5 . . ?
C113 C1B8 H11P 109.7 . . ?
C113 C1B8 H11Q 109.5 . . ?
H11P C1B8 H11Q 109.5 . . ?
C113 C1B8 H11R 109.3 . . ?
H11P C1B8 H11R 109.5 . . ?
H11Q C1B8 H11R 109.5 . . ?
C109 C116 C118 112.1(5) . . ?
C109 C116 C117 110.6(5) . . ?
C118 C116 C117 111.7(5) . . ?
C109 C116 H116 107.4 . . ?
C118 C116 H116 107.4 . . ?
C117 C116 H116 107.5 . . ?
C116 C117 H1A7 109.4 . . ?
C116 C117 H1B7 109.5 . . ?
H1A7 C117 H1B7 109.5 . . ?
C116 C117 H1C7 109.5 . . ?
H1A7 C117 H1C7 109.5 . . ?
H1B7 C117 H1C7 109.5 . . ?
C116 C118 H1A8 109.5 . . ?
C116 C118 H1B8 109.5 . . ?
H1A8 C118 H1B8 109.5 . . ?
C116 C118 H1C8 109.5 . . ?
H1A8 C118 H1C8 109.5 . . ?
H1B8 C118 H1C8 109.5 . . ?
C120 C119 C121 93.6(19) . . ?
C120 C119 H119 134.5 . . ?
C121 C119 H119 131.8 . . ?
C121 C120 C119 129(2) 2_656 . ?
C121 C120 C121 82.9(19) 2_656 . ?
C119 C120 C121 46.0(13) . . ?
C121 C120 H120 117.2 2_656 . ?
C119 C120 H120 114.0 . . ?
C121 C120 H120 159.9 . . ?
C120 C121 C119 137(2) 2_656 . ?
C120 C121 C120 97.1(19) 2_656 . ?
C119 C121 C120 40.5(11) . . ?
C120 C121 H121 111.1 2_656 . ?
C119 C121 H121 111.4 . . ?
C120 C121 H121 151.7 . . ?
C1A3 C1A2 H1A1 110.3 . . ?
C1A3 C1A2 H1A2 109.3 . . ?
H1A1 C1A2 H1A2 109.5 . . ?
C1A3 C1A2 H1A3 108.8 . . ?
H1A1 C1A2 H1A3 109.5 . . ?
H1A2 C1A2 H1A3 109.5 . . ?
C1A2 C1A3 C1A4 113.8(10) . . ?
C1A2 C1A3 H1A4 108.6 . . ?
C1A4 C1A3 H1A4 109.6 . . ?
C1A2 C1A3 H1A5 108.2 . . ?
C1A4 C1A3 H1A5 108.7 . . ?
H1A4 C1A3 H1A5 107.7 . . ?
C1A3 C1A4 C1A5 109.7(8) . . ?
C1A3 C1A4 H1A6 110.5 . . ?
C1A5 C1A4 H1A6 109.2 . . ?
C1A3 C1A4 H1A7 109.4 . . ?
C1A5 C1A4 H1A7 109.7 . . ?
H1A6 C1A4 H1A7 108.2 . . ?
C1A6 C1A5 C1A4 107.2(8) . . ?
C1A6 C1A5 H1A8 109.4 . . ?
C1A4 C1A5 H1A8 110.4 . . ?
C1A6 C1A5 H1A9 110.4 . . ?
C1A4 C1A5 H1A9 110.8 . . ?
H1A8 C1A5 H1A9 108.6 . . ?
C1A5 C1A6 H1AX 110.3 . . ?
C1A5 C1A6 H1AY 108.6 . . ?
H1AX C1A6 H1AY 109.5 . . ?
C1A5 C1A6 H1AZ 109.6 . . ?
H1AX C1A6 H1AZ 109.5 . . ?
H1AY C1A6 H1AZ 109.5 . . ?
C1B3 C1B2 H1B1 107.3 . . ?
C1B3 C1B2 H1B2 110.2 . . ?
H1B1 C1B2 H1B2 109.5 . . ?
C1B3 C1B2 H1B3 110.9 . . ?
H1B1 C1B2 H1B3 109.5 . . ?
H1B2 C1B2 H1B3 109.5 . . ?
C1B2 C1B3 C1B4 112.7(10) . . ?
C1B2 C1B3 H1B4 109.8 . . ?
C1B4 C1B3 H1B4 106.4 . . ?
C1B2 C1B3 H1B5 110.6 . . ?
C1B4 C1B3 H1B5 109.3 . . ?
H1B4 C1B3 H1B5 107.8 . . ?
C1B5 C1B4 C1B3 111.0(10) . . ?
C1B5 C1B4 H1B6 112.7 . . ?
C1B3 C1B4 H1B6 112.2 . . ?
C1B5 C1B4 H1B7 104.8 . . ?
C1B3 C1B4 H1B7 107.6 . . ?
H1B6 C1B4 H1B7 108.0 . . ?
C1B4 C1B5 C1B6 113.9(11) . . ?
C1B4 C1B5 H1B8 104.2 . . ?
C1B6 C1B5 H1B8 108.3 . . ?
C1B4 C1B5 H1B9 112.1 . . ?
C1B6 C1B5 H1B9 110.2 . . ?
H1B8 C1B5 H1B9 107.7 . . ?
C1B5 C1B6 H1BX 108.6 . . ?
C1B5 C1B6 H1BY 110.9 . . ?
H1BX C1B6 H1BY 109.5 . . ?
C1B5 C1B6 H1BZ 109.0 . . ?
H1BX C1B6 H1BZ 109.5 . . ?
H1BY C1B6 H1BZ 109.5 . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.077

_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_sh3658
_database_code_depnum_ccdc_archive 'CCDC 1529969'
_audit_update_record             
;
2017-01-27 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C100 H146 Si4, 3(C6 H6)'
_chemical_formula_sum            'C118 H162 Si4'
_chemical_formula_weight         1692.83

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                   10.4614(5)
_cell_length_b                   16.0181(7)
_cell_length_c                   18.0405(9)
_cell_angle_alpha                114.7130(10)
_cell_angle_beta                 98.7550(10)
_cell_angle_gamma                93.023(2)
_cell_volume                     2691.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    122(2)
_cell_measurement_reflns_used    6544
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.55

_exptl_crystal_description       cuboid
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_F_000             926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.522
_exptl_crystal_size_min          0.306
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      122(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            56249
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.266
_diffrn_reflns_theta_max         29.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15141
_reflns_number_gt                11369
_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          ', Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.9557P] 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         15141
_refine_ls_number_parameters     691
_refine_ls_number_restraints     638
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.262
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.81325(4) 0.68529(3) 0.69586(3) 0.02702(11) Uani 1 1 d . . . . .
Si2 Si 0.71475(4) 0.78250(3) 0.66094(3) 0.02516(11) Uani 1 1 d . . . . .
C1A C 0.88748(19) 0.59427(15) 0.61802(12) 0.0202(4) Uani 0.818(3) 1 d D U P A 1
C2A C 0.88153(18) 0.50259(13) 0.61206(11) 0.0230(4) Uani 0.818(3) 1 d D U P A 1
H2A H 0.8410 0.4883 0.6498 0.028 Uiso 0.818(3) 1 calc R U P A 1
C3A C 0.93276(18) 0.43498(12) 0.55342(11) 0.0226(4) Uani 0.818(3) 1 d D U P A 1
H3A H 0.9264 0.3742 0.5502 0.027 Uiso 0.818(3) 1 calc R U P A 1
C4A C 0.99513(19) 0.45451(14) 0.49733(13) 0.0187(4) Uani 0.818(3) 1 d D U P A 1
C5A C 0.94984(17) 0.61416(13) 0.56429(11) 0.0210(4) Uani 0.818(3) 1 d D U P A 1
H5A H 0.9562 0.6754 0.5686 0.025 Uiso 0.818(3) 1 calc R U P A 1
C1B C 0.9021(9) 0.6240(6) 0.6079(6) 0.0192(13) Uani 0.182(3) 1 d D U P A 2
C2B C 0.9604(8) 0.6657(6) 0.5633(5) 0.0216(13) Uani 0.182(3) 1 d D U P A 2
H2B H 0.9558 0.7295 0.5775 0.026 Uiso 0.182(3) 1 calc R U P A 2
C3B C 1.0221(8) 0.6167(5) 0.5011(5) 0.0233(14) Uani 0.182(3) 1 d D U P A 2
H3B H 1.0614 0.6468 0.4731 0.028 Uiso 0.182(3) 1 calc R U P A 2
C4B C 1.0291(9) 0.5220(7) 0.4773(6) 0.0236(16) Uani 0.182(3) 1 d D U P A 2
C5B C 0.9078(8) 0.5329(6) 0.5880(5) 0.0189(11) Uani 0.182(3) 1 d D U P A 2
H5B H 0.8692 0.5053 0.6181 0.023 Uiso 0.182(3) 1 calc R U P A 2
C6 C 0.85322(14) 0.68554(10) 0.80045(9) 0.0229(3) Uani 1 1 d . . . . .
C7 C 0.75889(15) 0.66127(11) 0.83889(10) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.79737(17) 0.66273(13) 0.91675(11) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.7332 0.6469 0.9423 0.041 Uiso 1 1 calc R U . . .
C9 C 0.92650(18) 0.68656(13) 0.95844(11) 0.0339(4) Uani 1 1 d . . . . .
C10 C 1.01817(16) 0.70910(12) 0.91968(10) 0.0314(4) Uani 1 1 d . . . . .
H10 H 1.1070 0.7251 0.9471 0.038 Uiso 1 1 calc R U . . .
C11 C 0.98499(15) 0.70918(11) 0.84197(10) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.61558(16) 0.63575(13) 0.79781(11) 0.0341(4) Uani 1 1 d . . . . .
H12 H 0.6109 0.6127 0.7366 0.041 Uiso 1 1 calc R U . . .
C13 C 0.54477(18) 0.72077(16) 0.82597(14) 0.0448(5) Uani 1 1 d . . . . .
H13A H 0.5463 0.7446 0.8858 0.067 Uiso 1 1 calc R U . . .
H13B H 0.4542 0.7040 0.7958 0.067 Uiso 1 1 calc R U . . .
H13C H 0.5882 0.7686 0.8145 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5457(2) 0.55908(16) 0.81176(14) 0.0491(5) Uani 1 1 d . . . . .
H14A H 0.5429 0.5812 0.8709 0.074 Uiso 1 1 calc R U . . .
H14B H 0.5927 0.5048 0.7940 0.074 Uiso 1 1 calc R U . . .
H14C H 0.4565 0.5420 0.7793 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9639(2) 0.68301(17) 1.04188(13) 0.0508(5) Uani 1 1 d D . . . .
H15A H 0.9336 0.6175 1.0295 0.061 Uiso 0.546(6) 1 calc R U P B 1
H15B H 1.0530 0.7193 1.0644 0.061 Uiso 0.454(6) 1 calc R U P B 2
C16 C 0.8863(2) 0.73879(17) 1.10456(12) 0.0513(5) Uani 1 1 d D . . . .
H16A H 0.8814 0.7993 1.1038 0.077 Uiso 1 1 calc R U . . .
H16B H 0.7980 0.7059 1.0908 0.077 Uiso 1 1 calc R U . . .
H16C H 0.9287 0.7475 1.1601 0.077 Uiso 1 1 calc R U . . .
C17A C 1.1034(4) 0.6949(4) 1.0762(3) 0.0591(13) Uani 0.546(6) 1 d D U P B 1
H17A H 1.1485 0.6568 1.0324 0.089 Uiso 0.546(6) 1 calc R U P B 1
H17B H 1.1392 0.7602 1.0977 0.089 Uiso 0.546(6) 1 calc R U P B 1
H17C H 1.1157 0.6755 1.1213 0.089 Uiso 0.546(6) 1 calc R U P B 1
C17B C 0.9892(8) 0.5906(4) 1.0277(4) 0.085(2) Uani 0.454(6) 1 d D U P B 2
H17D H 1.0415 0.5674 0.9843 0.128 Uiso 0.454(6) 1 calc R U P B 2
H17E H 1.0369 0.5915 1.0792 0.128 Uiso 0.454(6) 1 calc R U P B 2
H17F H 0.9063 0.5499 1.0099 0.128 Uiso 0.454(6) 1 calc R U P B 2
C18 C 1.09316(15) 0.73026(12) 0.80248(10) 0.0295(3) Uani 1 1 d . . . . .
H18 H 1.0509 0.7383 0.7527 0.035 Uiso 1 1 calc R U . . .
C19 C 1.18349(19) 0.81938(13) 0.85988(13) 0.0416(4) Uani 1 1 d . . . . .
H19A H 1.1321 0.8713 0.8778 0.062 Uiso 1 1 calc R U . . .
H19B H 1.2479 0.8311 0.8301 0.062 Uiso 1 1 calc R U . . .
H19C H 1.2285 0.8130 0.9087 0.062 Uiso 1 1 calc R U . . .
C20 C 1.17023(17) 0.64754(13) 0.77169(13) 0.0393(4) Uani 1 1 d . . . . .
H20A H 1.2157 0.6393 0.8193 0.059 Uiso 1 1 calc R U . . .
H20B H 1.2341 0.6590 0.7414 0.059 Uiso 1 1 calc R U . . .
H20C H 1.1102 0.5914 0.7346 0.059 Uiso 1 1 calc R U . . .
C21 C 0.63686(15) 0.87967(11) 0.73281(9) 0.0250(3) Uani 1 1 d . . . . .
C22 C 0.70522(16) 0.94713(11) 0.81086(10) 0.0285(3) Uani 1 1 d . . . . .
C23 C 0.64144(18) 1.01858(12) 0.85937(11) 0.0361(4) Uani 1 1 d . . . . .
H23 H 0.6878 1.0635 0.9118 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5125(2) 1.02651(14) 0.83374(12) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.44697(18) 0.95995(14) 0.75766(11) 0.0374(4) Uani 1 1 d . . . . .
H25 H 0.3586 0.9643 0.7393 0.045 Uiso 1 1 calc R U . . .
C26 C 0.50499(16) 0.88689(12) 0.70696(10) 0.0290(3) Uani 1 1 d . U . . .
C27 C 0.84540(16) 0.94425(12) 0.84677(10) 0.0321(4) Uani 1 1 d . U . . .
H27 H 0.8784 0.8915 0.8037 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9344(2) 1.03249(15) 0.86696(13) 0.0441(5) Uani 1 1 d . U . . .
H28A H 0.9265 1.0447 0.8177 0.066 Uiso 1 1 calc R U . . .
H28B H 1.0250 1.0248 0.8837 0.066 Uiso 1 1 calc R U . . .
H28C H 0.9090 1.0847 0.9125 0.066 Uiso 1 1 calc R U . . .
C29 C 0.85211(18) 0.92559(12) 0.92325(11) 0.0352(4) Uani 1 1 d . U . . .
H29A H 0.8216 0.9768 0.9670 0.053 Uiso 1 1 calc R U . . .
H29B H 0.9424 0.9203 0.9433 0.053 Uiso 1 1 calc R U . . .
H29C H 0.7966 0.8677 0.9088 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4431(2) 1.10371(16) 0.88785(14) 0.0569(6) Uani 1 1 d D U . . .
H30A H 0.3710 1.1116 0.8490 0.068 Uiso 0.926(12) 1 calc R U P C 1
H30B H 0.4033 1.1175 0.8409 0.068 Uiso 0.074(12) 1 calc R U P C 2
C31 C 0.5245(3) 1.19510(15) 0.93315(17) 0.0655(7) Uani 1 1 d D U . . .
H31A H 0.6028 1.1942 0.9092 0.098 Uiso 1 1 calc R U . . .
H31B H 0.4745 1.2432 0.9283 0.098 Uiso 1 1 calc R U . . .
H31C H 0.5502 1.2084 0.9919 0.098 Uiso 1 1 calc R U . . .
C32A C 0.3797(6) 1.0769(2) 0.9434(4) 0.100(2) Uani 0.926(12) 1 d D U P C 1
H32A H 0.3270 1.0162 0.9111 0.150 Uiso 0.926(12) 1 calc R U P C 1
H32B H 0.4465 1.0734 0.9861 0.150 Uiso 0.926(12) 1 calc R U P C 1
H32C H 0.3235 1.1231 0.9701 0.150 Uiso 0.926(12) 1 calc R U P C 1
C32B C 0.318(5) 1.063(2) 0.894(5) 0.104(6) Uani 0.074(12) 1 d D U P C 2
H32D H 0.2966 0.9991 0.8519 0.156 Uiso 0.074(12) 1 calc R U P C 2
H32E H 0.3246 1.0646 0.9496 0.156 Uiso 0.074(12) 1 calc R U P C 2
H32F H 0.2489 1.0994 0.8860 0.156 Uiso 0.074(12) 1 calc R U P C 2
C33 C 0.42296(16) 0.81551(13) 0.62584(11) 0.0342(4) Uani 1 1 d . U . . .
H33 H 0.4778 0.7655 0.6007 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3863(3) 0.85595(18) 0.56385(14) 0.0555(6) Uani 1 1 d . U . . .
H34A H 0.3330 0.9058 0.5867 0.083 Uiso 1 1 calc R U . . .
H34B H 0.3365 0.8073 0.5116 0.083 Uiso 1 1 calc R U . . .
H34C H 0.4657 0.8808 0.5533 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3029(2) 0.77033(18) 0.64033(15) 0.0580(6) Uani 1 1 d . U . . .
H35A H 0.3303 0.7426 0.6784 0.087 Uiso 1 1 calc R U . . .
H35B H 0.2550 0.7221 0.5872 0.087 Uiso 1 1 calc R U . . .
H35C H 0.2463 0.8173 0.6647 0.087 Uiso 1 1 calc R U . . .
C36 C 0.70487(15) 0.77814(11) 0.55423(9) 0.0266(3) Uani 1 1 d . U . . .
C37 C 0.76007(18) 0.85817(13) 0.55021(11) 0.0367(4) Uani 1 1 d . U . . .
C38 C 0.7390(2) 0.86546(16) 0.47521(13) 0.0522(6) Uani 1 1 d . U . . .
H38 H 0.7755 0.9201 0.4735 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6667(2) 0.79555(17) 0.40307(12) 0.0526(6) Uani 1 1 d . U . . .
C40 C 0.6198(2) 0.71536(14) 0.40636(11) 0.0414(4) Uani 1 1 d . U . . .
H40 H 0.5735 0.6657 0.3566 0.050 Uiso 1 1 calc R U . . .
C41 C 0.63753(16) 0.70422(12) 0.47965(10) 0.0288(3) Uani 1 1 d . U . . .
C42 C 0.8457(2) 0.93671(14) 0.62563(13) 0.0467(5) Uani 1 1 d D U . . .
H42A H 0.8269 0.9310 0.6761 0.056 Uiso 0.352(17) 1 calc R U P D 1
H42B H 0.8547 0.9189 0.6729 0.056 Uiso 0.648(17) 1 calc R U P D 2
C43A C 0.8296(16) 1.0337(5) 0.6378(10) 0.068(3) Uani 0.352(17) 1 d D U P D 1
H43A H 0.8898 1.0776 0.6882 0.102 Uiso 0.352(17) 1 calc R U P D 1
H43B H 0.8489 1.0420 0.5897 0.102 Uiso 0.352(17) 1 calc R U P D 1
H43C H 0.7397 1.0449 0.6437 0.102 Uiso 0.352(17) 1 calc R U P D 1
C44A C 0.9901(6) 0.9179(9) 0.6196(9) 0.066(3) Uani 0.352(17) 1 d D U P D 1
H44A H 0.9987 0.8542 0.6116 0.099 Uiso 0.352(17) 1 calc R U P D 1
H44B H 1.0134 0.9263 0.5723 0.099 Uiso 0.352(17) 1 calc R U P D 1
H44C H 1.0486 0.9613 0.6710 0.099 Uiso 0.352(17) 1 calc R U P D 1
C43B C 0.7776(9) 1.0258(4) 0.6503(4) 0.0709(17) Uani 0.648(17) 1 d D U P D 2
H43D H 0.6902 1.0127 0.6594 0.106 Uiso 0.648(17) 1 calc R U P D 2
H43E H 0.8290 1.0750 0.7016 0.106 Uiso 0.648(17) 1 calc R U P D 2
H43F H 0.7705 1.0458 0.6056 0.106 Uiso 0.648(17) 1 calc R U P D 2
C44B C 0.9808(6) 0.9549(8) 0.6113(5) 0.087(2) Uani 0.648(17) 1 d D U P D 2
H44D H 1.0318 1.0058 0.6614 0.130 Uiso 0.648(17) 1 calc R U P D 2
H44E H 1.0238 0.8989 0.5984 0.130 Uiso 0.648(17) 1 calc R U P D 2
H44F H 0.9744 0.9717 0.5646 0.130 Uiso 0.648(17) 1 calc R U P D 2
C45 C 0.6342(4) 0.8078(2) 0.32316(16) 0.0794(9) Uani 1 1 d . U . . .
H45A H 0.6469 0.7442 0.2836 0.095 Uiso 0.751(5) 1 calc R U P E 1
H45B H 0.7071 0.8517 0.3246 0.095 Uiso 0.249(5) 1 calc R U P E 2
C46A C 0.7464(4) 0.8610(3) 0.3101(2) 0.0687(11) Uani 0.751(5) 1 d . U P E 1
H46A H 0.8290 0.8532 0.3388 0.103 Uiso 0.751(5) 1 calc R U P E 1
H46B H 0.7469 0.8371 0.2505 0.103 Uiso 0.751(5) 1 calc R U P E 1
H46C H 0.7357 0.9269 0.3325 0.103 Uiso 0.751(5) 1 calc R U P E 1
C47A C 0.5219(16) 0.8049(13) 0.2950(8) 0.078(3) Uani 0.249(5) 1 d . U P E 1
H47A H 0.4674 0.7666 0.3116 0.117 Uiso 0.249(5) 1 calc R U P E 1
H47B H 0.4975 0.8678 0.3162 0.117 Uiso 0.249(5) 1 calc R U P E 1
H47C H 0.5088 0.7781 0.2342 0.117 Uiso 0.249(5) 1 calc R U P E 1
C46B C 0.6164(14) 0.7292(10) 0.2444(6) 0.082(3) Uani 0.249(5) 1 d . U P E 2
H46D H 0.5963 0.7491 0.1999 0.122 Uiso 0.249(5) 1 calc R U P E 2
H46E H 0.6966 0.6999 0.2395 0.122 Uiso 0.249(5) 1 calc R U P E 2
H46F H 0.5443 0.6847 0.2398 0.122 Uiso 0.249(5) 1 calc R U P E 2
C47B C 0.5040(5) 0.8601(4) 0.3281(3) 0.0787(13) Uani 0.751(5) 1 d . U P E 2
H47D H 0.5155 0.9142 0.3820 0.118 Uiso 0.751(5) 1 calc R U P E 2
H47E H 0.4901 0.8803 0.2834 0.118 Uiso 0.751(5) 1 calc R U P E 2
H47F H 0.4283 0.8174 0.3217 0.118 Uiso 0.751(5) 1 calc R U P E 2
C48 C 0.58243(17) 0.61189(12) 0.47439(10) 0.0317(4) Uani 1 1 d . U . . .
H48 H 0.5985 0.6156 0.5318 0.038 Uiso 1 1 calc R U . . .
C49 C 0.43584(19) 0.58954(13) 0.44096(12) 0.0394(4) Uani 1 1 d . U . . .
H49A H 0.3915 0.6390 0.4767 0.059 Uiso 1 1 calc R U . . .
H49B H 0.4041 0.5306 0.4404 0.059 Uiso 1 1 calc R U . . .
H49C H 0.4176 0.5847 0.3843 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6508(2) 0.53269(15) 0.42031(13) 0.0469(5) Uani 1 1 d . U . . .
H50A H 0.6132 0.4741 0.4181 0.070 Uiso 1 1 calc R U . . .
H50B H 0.6386 0.5289 0.3640 0.070 Uiso 1 1 calc R U . . .
H50C H 0.7441 0.5444 0.4443 0.070 Uiso 1 1 calc R U . . .
C51A C 0.8318(4) 0.2914(3) 0.6819(3) 0.0764(13) Uani 0.498(4) 1 d G U P F 1
H51A H 0.7511 0.2522 0.6630 0.092 Uiso 0.498(4) 1 calc R U P F 1
C52A C 0.9386(5) 0.2602(2) 0.6457(3) 0.0736(13) Uani 0.498(4) 1 d G U P F 1
H52A H 0.9307 0.1997 0.6019 0.088 Uiso 0.498(4) 1 calc R U P F 1
C53A C 1.0568(4) 0.3177(3) 0.6735(3) 0.0735(12) Uani 0.498(4) 1 d G U P F 1
H53A H 1.1297 0.2963 0.6487 0.088 Uiso 0.498(4) 1 calc R U P F 1
C54A C 1.0683(4) 0.4063(3) 0.7375(4) 0.0813(13) Uani 0.498(4) 1 d G U P F 1
H54A H 1.1490 0.4455 0.7565 0.098 Uiso 0.498(4) 1 calc R U P F 1
C55A C 0.9615(6) 0.4375(2) 0.7738(3) 0.0800(12) Uani 0.498(4) 1 d G U P F 1
H55A H 0.9694 0.4980 0.8175 0.096 Uiso 0.498(4) 1 calc R U P F 1
C56A C 0.8433(4) 0.3800(3) 0.7460(3) 0.0756(11) Uani 0.498(4) 1 d G U P F 1
H56A H 0.7704 0.4014 0.7708 0.091 Uiso 0.498(4) 1 calc R U P F 1
C51B C 0.8090(3) 0.3459(3) 0.7262(3) 0.0746(12) Uani 0.502(4) 1 d G U P F 2
H51B H 0.7190 0.3365 0.7274 0.089 Uiso 0.502(4) 1 calc R U P F 2
C52B C 0.8865(5) 0.4266(3) 0.7848(3) 0.0731(12) Uani 0.502(4) 1 d G U P F 2
H52B H 0.8495 0.4724 0.8261 0.088 Uiso 0.502(4) 1 calc R U P F 2
C53B C 1.0181(5) 0.4403(3) 0.7830(3) 0.0785(12) Uani 0.502(4) 1 d G U P F 2
H53B H 1.0710 0.4955 0.8231 0.094 Uiso 0.502(4) 1 calc R U P F 2
C54B C 1.0722(3) 0.3733(4) 0.7227(4) 0.0818(13) Uani 0.502(4) 1 d G U P F 2
H54B H 1.1621 0.3827 0.7214 0.098 Uiso 0.502(4) 1 calc R U P F 2
C55B C 0.9946(5) 0.2926(3) 0.6641(3) 0.0785(12) Uani 0.502(4) 1 d G U P F 2
H55B H 1.0316 0.2469 0.6228 0.094 Uiso 0.502(4) 1 calc R U P F 2
C56B C 0.8630(5) 0.2789(3) 0.6658(3) 0.0746(13) Uani 0.502(4) 1 d G U P F 2
H56B H 0.8101 0.2237 0.6258 0.090 Uiso 0.502(4) 1 calc R U P F 2
C57 C 0.4560(9) 0.4245(6) -0.0720(5) 0.091(2) Uiso 0.5 1 d . . P G 1
H57 H 0.4254 0.3709 -0.1228 0.110 Uiso 0.5 1 calc R U P G 1
C58 C 0.5800(14) 0.4412(11) -0.0362(9) 0.120(6) Uiso 0.5 1 d . . P G 1
H58 H 0.6372 0.3990 -0.0625 0.144 Uiso 0.5 1 calc R U P G 1
C59 C 0.6293(10) 0.5152(6) 0.0358(6) 0.087(3) Uiso 0.5 1 d . . P G 1
H59 H 0.7189 0.5254 0.0607 0.104 Uiso 0.5 1 calc R U P G 1
C60 C 0.5250(9) 0.4042(6) -0.0932(5) 0.063(3) Uiso 0.25 1 d G . P H 2
H60 H 0.5552 0.3538 -0.1345 0.075 Uiso 0.25 1 calc R U P H 2
C61 C 0.6095(8) 0.4616(8) -0.0194(6) 0.082(6) Uiso 0.25 1 d G . P H 2
H61 H 0.6974 0.4504 -0.0102 0.098 Uiso 0.25 1 calc R U P H 2
C62 C 0.5652(10) 0.5354(7) 0.0410(5) 0.075(3) Uiso 0.25 1 d G . P H 2
H62 H 0.6230 0.5746 0.0914 0.090 Uiso 0.25 1 calc R U P H 2
C63 C 0.4365(11) 0.5518(7) 0.0276(6) 0.072(6) Uiso 0.25 1 d G . P H 2
H63 H 0.4063 0.6022 0.0688 0.086 Uiso 0.25 1 calc R U P H 2
C64 C 0.3520(8) 0.4944(9) -0.0463(7) 0.127(12) Uiso 0.25 1 d G . P H 2
H64 H 0.2640 0.5056 -0.0554 0.152 Uiso 0.25 1 calc R U P H 2
C65 C 0.3963(8) 0.4206(7) -0.1067(5) 0.077(3) Uiso 0.25 1 d G . P H 2
H65 H 0.3385 0.3814 -0.1571 0.093 Uiso 0.25 1 calc R U P H 2


_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 C1A 1.8547(19) . ?
Si1 C6 1.8678(16) . ?
Si1 C1B 1.894(9) . ?
Si1 Si2 2.1622(6) . ?
Si2 C21 1.8803(15) . ?
Si2 C36 1.8836(16) . ?
C1A C5A 1.377(3) . ?
C1A C2A 1.424(3) . ?
C2A C3A 1.362(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.411(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(3) 2_766 ?
C4A C4A 1.417(4) 2_766 ?
C5A C4A 1.420(3) 2_766 ?
C5A H5A 0.9500 . ?
C1B C5B 1.357(10) . ?
C1B C2B 1.422(10) . ?
C2B C3B 1.353(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.403(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.424(12) 2_766 ?
C4B C4B 1.46(2) 2_766 ?
C5B C4B 1.424(13) 2_766 ?
C5B H5B 0.9500 . ?
C6 C11 1.414(2) . ?
C6 C7 1.414(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.519(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 C15 1.522(3) . ?
C10 C11 1.393(2) . ?
C10 H10 0.9500 . ?
C11 C18 1.519(2) . ?
C12 C13 1.518(3) . ?
C12 C14 1.525(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17B 1.440(5) . ?
C15 C17A 1.464(4) . ?
C15 C16 1.500(3) . ?
C15 H15A 1.0000 . ?
C15 H15B 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 C19 1.525(2) . ?
C18 C20 1.532(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.414(2) . ?
C21 C22 1.415(2) . ?
C22 C23 1.393(2) . ?
C22 C27 1.522(2) . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 C30 1.520(3) . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 C33 1.517(2) . ?
C27 C29 1.522(3) . ?
C27 C28 1.525(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32B 1.474(9) . ?
C30 C31 1.481(3) . ?
C30 C32A 1.470(4) . ?
C30 H30A 1.0000 . ?
C30 H30B 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 C34 1.523(3) . ?
C33 C35 1.527(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.412(2) . ?
C36 C41 1.414(2) . ?
C37 C38 1.392(3) . ?
C37 C42 1.522(3) . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(3) . ?
C39 C45 1.525(3) . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 C48 1.518(2) . ?
C42 C43A 1.497(6) . ?
C42 C44B 1.509(5) . ?
C42 C43B 1.555(5) . ?
C42 C44A 1.567(6) . ?
C42 H42A 1.0000 . ?
C42 H42B 1.0000 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47A 1.198(16) . ?
C45 C46B 1.427(12) . ?
C45 C46A 1.519(5) . ?
C45 C47B 1.631(7) . ?
C45 H45A 1.0000 . ?
C45 H45B 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48 C49 1.524(3) . ?
C48 C50 1.531(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C57 C58 1.318(14) . ?
C57 C59 1.377(12) 2_665 ?
C57 H57 0.9500 . ?
C58 C59 1.341(15) . ?
C58 H58 0.9500 . ?
C59 C57 1.377(12) 2_665 ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?

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
C1A Si1 C6 111.68(8) . . ?
C6 Si1 C1B 124.0(3) . . ?
C1A Si1 Si2 119.01(7) . . ?
C6 Si1 Si2 128.95(5) . . ?
C1B Si1 Si2 104.1(3) . . ?
C21 Si2 C36 114.04(7) . . ?
C21 Si2 Si1 124.27(5) . . ?
C36 Si2 Si1 121.66(6) . . ?
C5A C1A C2A 118.38(17) . . ?
C5A C1A Si1 120.35(16) . . ?
C2A C1A Si1 121.27(15) . . ?
C3A C2A C1A 121.36(18) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C2A C3A C4A 120.57(18) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A C5A 122.06(18) . 2_766 ?
C3A C4A C4A 119.5(2) . 2_766 ?
C5A C4A C4A 118.5(2) 2_766 2_766 ?
C1A C5A C4A 121.74(18) . 2_766 ?
C1A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 2_766 . ?
C5B C1B C2B 119.7(8) . . ?
C5B C1B Si1 114.9(6) . . ?
C2B C1B Si1 125.4(6) . . ?
C3B C2B C1B 121.6(8) . . ?
C3B C2B H2B 119.2 . . ?
C1B C2B H2B 119.2 . . ?
C2B C3B C4B 120.9(8) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C5B 123.2(9) . 2_766 ?
C3B C4B C4B 118.3(11) . 2_766 ?
C5B C4B C4B 118.5(10) 2_766 2_766 ?
C1B C5B C4B 121.0(8) . 2_766 ?
C1B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 2_766 . ?
C11 C6 C7 118.75(14) . . ?
C11 C6 Si1 117.99(11) . . ?
C7 C6 Si1 123.25(11) . . ?
C8 C7 C6 119.45(15) . . ?
C8 C7 C12 119.18(15) . . ?
C6 C7 C12 121.36(14) . . ?
C7 C8 C9 122.29(16) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 117.69(16) . . ?
C10 C9 C15 122.22(17) . . ?
C8 C9 C15 120.03(17) . . ?
C9 C10 C11 122.43(15) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C6 119.39(15) . . ?
C10 C11 C18 118.65(14) . . ?
C6 C11 C18 121.89(14) . . ?
C13 C12 C7 110.57(15) . . ?
C13 C12 C14 110.12(16) . . ?
C7 C12 C14 113.84(16) . . ?
C13 C12 H12 107.3 . . ?
C7 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17B C15 C16 123.3(4) . . ?
C17A C15 C16 113.4(3) . . ?
C17B C15 C9 109.0(3) . . ?
C17A C15 C9 117.1(2) . . ?
C16 C15 C9 113.10(17) . . ?
C17A C15 H15A 103.7 . . ?
C16 C15 H15A 103.7 . . ?
C9 C15 H15A 103.7 . . ?
C17B C15 H15B 102.9 . . ?
C16 C15 H15B 102.9 . . ?
C9 C15 H15B 102.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C11 C18 C19 113.25(14) . . ?
C11 C18 C20 109.90(14) . . ?
C19 C18 C20 111.11(14) . . ?
C11 C18 H18 107.4 . . ?
C19 C18 H18 107.4 . . ?
C20 C18 H18 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.51(14) . . ?
C26 C21 Si2 118.60(11) . . ?
C22 C21 Si2 122.87(12) . . ?
C23 C22 C21 119.32(15) . . ?
C23 C22 C27 117.44(14) . . ?
C21 C22 C27 123.21(14) . . ?
C24 C23 C22 122.32(16) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C25 C24 C23 117.66(16) . . ?
C25 C24 C30 120.46(18) . . ?
C23 C24 C30 121.86(18) . . ?
C24 C25 C26 122.62(17) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 119.57(15) . . ?
C25 C26 C33 118.44(15) . . ?
C21 C26 C33 121.97(14) . . ?
C29 C27 C22 110.91(14) . . ?
C29 C27 C28 110.54(14) . . ?
C22 C27 C28 112.30(16) . . ?
C29 C27 H27 107.6 . . ?
C22 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32B C30 C31 134.9(15) . . ?
C31 C30 C32A 112.1(3) . . ?
C32B C30 C24 109.2(14) . . ?
C31 C30 C24 114.53(19) . . ?
C32A C30 C24 111.6(2) . . ?
C31 C30 H30A 106.0 . . ?
C32A C30 H30A 106.0 . . ?
C24 C30 H30A 106.0 . . ?
C32B C30 H30B 93.7 . . ?
C31 C30 H30B 93.8 . . ?
C24 C30 H30B 93.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.4 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C26 C33 C34 111.92(17) . . ?
C26 C33 C35 111.54(15) . . ?
C34 C33 C35 111.66(18) . . ?
C26 C33 H33 107.1 . . ?
C34 C33 H33 107.1 . . ?
C35 C33 H33 107.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 118.33(15) . . ?
C37 C36 Si2 116.75(12) . . ?
C41 C36 Si2 124.71(12) . . ?
C38 C37 C36 119.82(17) . . ?
C38 C37 C42 118.39(17) . . ?
C36 C37 C42 121.77(16) . . ?
C39 C38 C37 121.96(19) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 117.86(18) . . ?
C40 C39 C45 120.6(2) . . ?
C38 C39 C45 121.4(2) . . ?
C39 C40 C41 122.66(17) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C36 119.15(16) . . ?
C40 C41 C48 117.29(15) . . ?
C36 C41 C48 123.56(14) . . ?
C43A C42 C37 117.3(5) . . ?
C44B C42 C37 112.7(4) . . ?
C44B C42 C43B 110.6(4) . . ?
C37 C42 C43B 109.3(3) . . ?
C43A C42 C44A 110.7(6) . . ?
C37 C42 C44A 106.3(5) . . ?
C43A C42 H42A 107.4 . . ?
C37 C42 H42A 107.4 . . ?
C44A C42 H42A 107.4 . . ?
C44B C42 H42B 108.0 . . ?
C37 C42 H42B 108.0 . . ?
C43B C42 H42B 108.0 . . ?
C42 C43A H43A 109.5 . . ?
C42 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42 C44A H44A 109.5 . . ?
C42 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C43B H43D 109.5 . . ?
C42 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42 C44B H44D 109.5 . . ?
C42 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47A C45 C46A 124.0(7) . . ?
C47A C45 C39 118.2(6) . . ?
C46B C45 C39 120.0(5) . . ?
C46A C45 C39 112.6(3) . . ?
C46B C45 C47B 109.0(6) . . ?
C39 C45 C47B 107.1(3) . . ?
C47A C45 H45A 97.6 . . ?
C46A C45 H45A 97.6 . . ?
C39 C45 H45A 97.6 . . ?
C46B C45 H45B 106.7 . . ?
C39 C45 H45B 106.7 . . ?
C47B C45 H45B 106.7 . . ?
C45 C46A H46A 109.5 . . ?
C45 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C46B H46D 109.5 . . ?
C45 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C41 C48 C49 112.30(15) . . ?
C41 C48 C50 111.32(16) . . ?
C49 C48 C50 109.27(14) . . ?
C41 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C48 H48 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C56A C51A H51A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C56B C51B H51B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C58 C57 C59 119.9(10) . 2_665 ?
C58 C57 H57 120.0 . . ?
C59 C57 H57 120.0 2_665 . ?
C57 C58 C59 123.1(13) . . ?
C57 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C57 117.0(11) . 2_665 ?
C58 C59 H59 121.5 . . ?
C57 C59 H59 121.5 2_665 . ?
C61 C60 C65 120.0 . . ?
C61 C60 H60 120.0 . . ?
C65 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6


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