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#$Date: 2023-06-05 06:57:18 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568745
loop_
_publ_author_name
'Sarcevic, Julijan'
'Heitkemper, Tobias'
'Ruth, Paul Niklas'
'Naß, Leonard'
'Kubis, Maximilian'
'Stalke, Dietmar'
'Sindlinger, Christian P.'
_publ_section_title
;
 A donor-supported silavinylidene and silylium ylides: boroles as a
 flexible platform for versatile Si(ii) chemistry.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5148
_journal_page_last               5159
_journal_paper_doi               10.1039/d3sc00808h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C79 H117 B Cl2 N2 Si3'
_chemical_formula_weight         1260.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.286(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.726(3)
_cell_length_b                   30.190(9)
_cell_length_c                   24.137(8)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.20
_cell_volume                     7734(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57307
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.596
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.99
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.661
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     712
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0870P)²+8.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9440
_reflns_number_total             14109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00808h2.cif
_cod_data_source_block           sad_a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1568738--1568749.cif.'
_cod_original_cell_volume        7735(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568745
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.977
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.43271(9) 0.31492(3) 0.28775(4) 0.0309(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48598(12) 0.24997(3) 0.28115(4) 0.0610(3) Uani 1 1 d . . . . .
B1 B 0.2974(3) 0.31471(11) 0.17357(14) 0.0231(7) Uani 1 1 d . . . . .
C1 C 0.2436(3) 0.35210(9) 0.12845(12) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.2668(2) 0.28426(8) 0.36684(10) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.2470(3) 0.39346(9) 0.16534(12) 0.0240(7) Uani 1 1 d . . . . .
N2 N 0.4362(2) 0.31146(8) 0.41359(10) 0.0285(6) Uani 1 1 d . . . . .
Si2 Si 0.09025(8) 0.33830(3) 0.08164(3) 0.0282(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60502(9) 0.34576(4) 0.31066(4) 0.0653(4) Uani 1 1 d . . . . .
Si3 Si 0.37904(9) 0.36125(3) 0.08547(4) 0.0315(2) Uani 1 1 d . . . . .
C3 C 0.3057(3) 0.38563(9) 0.21845(12) 0.0236(6) Uani 1 1 d . . . . .
C4 C 0.3379(3) 0.33833(9) 0.22861(12) 0.0236(6) Uani 1 1 d . . . . .
C5 C 0.3743(3) 0.30588(10) 0.36033(12) 0.0264(7) Uani 1 1 d . . . . .
C9 C 0.2497(3) 0.45064(10) 0.27638(14) 0.0333(8) Uani 1 1 d . . . . .
H9 H 0.164276 0.441269 0.270219 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3406(3) 0.42424(10) 0.25672(13) 0.0290(7) Uani 1 1 d . . . . .
C7 C 0.2615(3) 0.27642(11) 0.42290(13) 0.0322(8) Uani 1 1 d . . . . .
H7 H 0.195914 0.261778 0.438218 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3670(3) 0.29351(11) 0.45139(13) 0.0322(8) Uani 1 1 d . . . . .
H6 H 0.389773 0.293206 0.490908 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2798(3) 0.49036(12) 0.30479(17) 0.0446(10) Uani 1 1 d . . . . .
C11 C 0.1778(4) 0.52020(13) 0.32293(18) 0.0552(10) Uani 1 1 d D U . . .
C12 C 0.1589(7) 0.5605(2) 0.2793(3) 0.071(2) Uani 0.690(10) 1 d D U P A 1
H12A H 0.142733 0.548789 0.241077 0.107 Uiso 0.690(10) 1 calc R U P A 1
H12B H 0.235178 0.578763 0.283570 0.107 Uiso 0.690(10) 1 calc R U P A 1
H12C H 0.087120 0.578579 0.286601 0.107 Uiso 0.690(10) 1 calc R U P A 1
C13 C 0.0542(6) 0.4984(2) 0.3219(4) 0.064(2) Uani 0.690(10) 1 d D U P A 1
H13A H 0.023885 0.488051 0.283925 0.096 Uiso 0.690(10) 1 calc R U P A 1
H13B H -0.006171 0.519669 0.333548 0.096 Uiso 0.690(10) 1 calc R U P A 1
H13C H 0.062822 0.473186 0.347713 0.096 Uiso 0.690(10) 1 calc R U P A 1
C14 C 0.2234(12) 0.5419(3) 0.3791(4) 0.064(2) Uani 0.690(10) 1 d D U P A 1
H14A H 0.302898 0.557398 0.377137 0.096 Uiso 0.690(10) 1 calc R U P A 1
H14B H 0.236528 0.519125 0.408276 0.096 Uiso 0.690(10) 1 calc R U P A 1
H14C H 0.160075 0.563124 0.387986 0.096 Uiso 0.690(10) 1 calc R U P A 1
C12B C 0.0892(14) 0.4897(4) 0.3568(7) 0.058(3) Uani 0.310(10) 1 d D U P A 2
H12D H 0.020731 0.507795 0.367598 0.088 Uiso 0.310(10) 1 calc R U P A 2
H12E H 0.139856 0.477689 0.390512 0.088 Uiso 0.310(10) 1 calc R U P A 2
H12F H 0.053758 0.465310 0.332820 0.088 Uiso 0.310(10) 1 calc R U P A 2
C13B C 0.0947(14) 0.5345(6) 0.2723(5) 0.066(3) Uani 0.310(10) 1 d D U P A 2
H13D H 0.143495 0.551471 0.248326 0.099 Uiso 0.310(10) 1 calc R U P A 2
H13E H 0.027153 0.553102 0.282995 0.099 Uiso 0.310(10) 1 calc R U P A 2
H13F H 0.057976 0.508427 0.251958 0.099 Uiso 0.310(10) 1 calc R U P A 2
C14B C 0.225(3) 0.5554(7) 0.3654(8) 0.063(5) Uani 0.310(10) 1 d D U P A 2
H14D H 0.270994 0.578143 0.347486 0.095 Uiso 0.310(10) 1 calc R U P A 2
H14E H 0.281884 0.541868 0.396290 0.095 Uiso 0.310(10) 1 calc R U P A 2
H14F H 0.153678 0.569007 0.380018 0.095 Uiso 0.310(10) 1 calc R U P A 2
C15 C 0.4067(4) 0.50297(13) 0.31342(19) 0.0580(12) Uani 1 1 d . . . . .
H15 H 0.429465 0.529834 0.332753 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5015(4) 0.47747(13) 0.29464(19) 0.0552(10) Uani 1 1 d . U . . .
C17 C 0.6376(7) 0.4961(2) 0.2996(3) 0.0477(12) Uani 0.641(7) 1 d D U P B 1
C18 C 0.7246(6) 0.4660(2) 0.2723(3) 0.0604(16) Uani 0.641(7) 1 d D U P B 1
H18A H 0.695168 0.464254 0.231963 0.091 Uiso 0.641(7) 1 calc R U P B 1
H18B H 0.724457 0.436347 0.288716 0.091 Uiso 0.641(7) 1 calc R U P B 1
H18C H 0.810345 0.478057 0.278485 0.091 Uiso 0.641(7) 1 calc R U P B 1
C19 C 0.6831(9) 0.4975(3) 0.3625(3) 0.0516(16) Uani 0.641(7) 1 d D U P B 1
H19A H 0.768583 0.509715 0.369286 0.077 Uiso 0.641(7) 1 calc R U P B 1
H19B H 0.683298 0.467473 0.377885 0.077 Uiso 0.641(7) 1 calc R U P B 1
H19C H 0.626477 0.516297 0.380748 0.077 Uiso 0.641(7) 1 calc R U P B 1
C20 C 0.6454(7) 0.5435(2) 0.2756(3) 0.0565(16) Uani 0.641(7) 1 d D U P B 1
H20A H 0.610619 0.543529 0.235777 0.085 Uiso 0.641(7) 1 calc R U P B 1
H20B H 0.733619 0.553060 0.280096 0.085 Uiso 0.641(7) 1 calc R U P B 1
H20C H 0.596933 0.563911 0.295808 0.085 Uiso 0.641(7) 1 calc R U P B 1
C17B C 0.6414(13) 0.4857(4) 0.3182(6) 0.0515(16) Uani 0.359(7) 1 d D U P B 2
C18B C 0.6688(12) 0.5190(5) 0.2747(5) 0.0536(19) Uani 0.359(7) 1 d D U P B 2
H18D H 0.755581 0.529650 0.283986 0.080 Uiso 0.359(7) 1 calc R U P B 2
H18E H 0.610434 0.543983 0.274152 0.080 Uiso 0.359(7) 1 calc R U P B 2
H18F H 0.658186 0.504789 0.237817 0.080 Uiso 0.359(7) 1 calc R U P B 2
C19B C 0.6672(17) 0.5080(5) 0.3760(6) 0.048(2) Uani 0.359(7) 1 d D U P B 2
H19D H 0.756158 0.516534 0.383791 0.072 Uiso 0.359(7) 1 calc R U P B 2
H19E H 0.647728 0.487200 0.404703 0.072 Uiso 0.359(7) 1 calc R U P B 2
H19F H 0.614265 0.534410 0.376247 0.072 Uiso 0.359(7) 1 calc R U P B 2
C20B C 0.7307(10) 0.4459(3) 0.3198(6) 0.055(2) Uani 0.359(7) 1 d D U P B 2
H20D H 0.724052 0.432727 0.282346 0.083 Uiso 0.359(7) 1 calc R U P B 2
H20E H 0.707472 0.423779 0.346225 0.083 Uiso 0.359(7) 1 calc R U P B 2
H20F H 0.817487 0.455672 0.331734 0.083 Uiso 0.359(7) 1 calc R U P B 2
C22 C 0.3181(3) 0.26424(9) 0.15781(12) 0.0240(7) Uani 1 1 d . . . . .
C21 C 0.4659(3) 0.43823(12) 0.26625(16) 0.0414(9) Uani 1 1 d . . . . .
H21 H 0.528642 0.420530 0.253032 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2209(3) 0.23351(10) 0.14567(12) 0.0264(7) Uani 1 1 d . . . . .
H23 H 0.137504 0.242174 0.149717 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2415(3) 0.19043(10) 0.12774(13) 0.0281(7) Uani 1 1 d . . . . .
C25 C 0.1328(3) 0.15823(10) 0.10763(15) 0.0360(8) Uani 1 1 d D U . . .
C27 C 0.1335(4) 0.14917(17) 0.04480(19) 0.0560(13) Uani 0.926(5) 1 d D U P C 1
H27A H 0.067835 0.127511 0.031584 0.084 Uiso 0.926(5) 1 calc R U P C 1
H27B H 0.215889 0.137406 0.039161 0.084 Uiso 0.926(5) 1 calc R U P C 1
H27C H 0.117209 0.176815 0.023730 0.084 Uiso 0.926(5) 1 calc R U P C 1
C26 C 0.0047(3) 0.17634(13) 0.11514(18) 0.0414(11) Uani 0.926(5) 1 d D U P C 1
H26A H -0.060619 0.154999 0.100455 0.062 Uiso 0.926(5) 1 calc R U P C 1
H26B H -0.009775 0.204390 0.094795 0.062 Uiso 0.926(5) 1 calc R U P C 1
H26C H 0.001634 0.181360 0.155031 0.062 Uiso 0.926(5) 1 calc R U P C 1
C28 C 0.1532(4) 0.11457(13) 0.1396(2) 0.0587(14) Uani 0.926(5) 1 d D U P C 1
H28A H 0.084297 0.094120 0.126469 0.088 Uiso 0.926(5) 1 calc R U P C 1
H28B H 0.154847 0.120106 0.179740 0.088 Uiso 0.926(5) 1 calc R U P C 1
H28C H 0.233470 0.101478 0.133224 0.088 Uiso 0.926(5) 1 calc R U P C 1
C26B C 0.065(4) 0.1479(14) 0.1589(13) 0.046(10) Uani 0.074(5) 1 d D U P C 2
H26D H 0.038665 0.175624 0.174665 0.068 Uiso 0.074(5) 1 calc R U P C 2
H26E H 0.123369 0.132152 0.187294 0.068 Uiso 0.074(5) 1 calc R U P C 2
H26F H -0.008649 0.129302 0.147016 0.068 Uiso 0.074(5) 1 calc R U P C 2
C27B C 0.032(4) 0.1823(13) 0.0657(17) 0.054(11) Uani 0.074(5) 1 d D U P C 2
H27D H 0.073700 0.204485 0.044908 0.081 Uiso 0.074(5) 1 calc R U P C 2
H27E H -0.028489 0.196928 0.086187 0.081 Uiso 0.074(5) 1 calc R U P C 2
H27F H -0.011293 0.160702 0.039480 0.081 Uiso 0.074(5) 1 calc R U P C 2
C28B C 0.159(5) 0.1158(11) 0.0771(18) 0.060(13) Uani 0.074(5) 1 d D U P C 2
H28D H 0.079002 0.103107 0.059181 0.091 Uiso 0.074(5) 1 calc R U P C 2
H28E H 0.201802 0.094513 0.103979 0.091 Uiso 0.074(5) 1 calc R U P C 2
H28F H 0.212357 0.122516 0.048552 0.091 Uiso 0.074(5) 1 calc R U P C 2
C29 C 0.3658(3) 0.17762(10) 0.12532(12) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.381810 0.148299 0.113907 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4675(3) 0.20656(10) 0.13915(12) 0.0259(7) Uani 1 1 d . . . . .
C31 C 0.6038(3) 0.19075(10) 0.14133(13) 0.0312(7) Uani 1 1 d . . . . .
C32 C 0.6182(4) 0.16100(15) 0.09150(18) 0.0559(11) Uani 1 1 d . . . . .
H32A H 0.591491 0.177190 0.056613 0.084 Uiso 1 1 calc R U . . .
H32B H 0.565658 0.134540 0.092655 0.084 Uiso 1 1 calc R U . . .
H32C H 0.706547 0.152167 0.093243 0.084 Uiso 1 1 calc R U . . .
C33 C 0.6414(4) 0.16507(14) 0.19538(17) 0.0513(10) Uani 1 1 d . . . . .
H33A H 0.727742 0.154047 0.196672 0.077 Uiso 1 1 calc R U . . .
H33B H 0.583930 0.140003 0.196829 0.077 Uiso 1 1 calc R U . . .
H33C H 0.636901 0.184602 0.227452 0.077 Uiso 1 1 calc R U . . .
C34 C 0.6953(3) 0.23001(12) 0.14075(18) 0.0468(10) Uani 1 1 d . . . . .
H34A H 0.670083 0.247980 0.107198 0.070 Uiso 1 1 calc R U . . .
H34B H 0.780919 0.218784 0.140500 0.070 Uiso 1 1 calc R U . . .
H34C H 0.693052 0.248230 0.174196 0.070 Uiso 1 1 calc R U . . .
C35 C 0.4404(3) 0.24962(10) 0.15405(12) 0.0251(7) Uani 1 1 d . . . . .
H35 H 0.507978 0.270041 0.162029 0.030 Uiso 1 1 calc R U . . .
C36 C -0.0385(3) 0.32504(11) 0.12393(14) 0.0359(8) Uani 1 1 d . . . . .
H36A H -0.111204 0.312983 0.099305 0.054 Uiso 1 1 calc R U . . .
H36B H -0.063497 0.352078 0.141915 0.054 Uiso 1 1 calc R U . . .
H36C H -0.008074 0.303120 0.152673 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1034(4) 0.28944(12) 0.03373(14) 0.0406(9) Uani 1 1 d . . . . .
H37A H 0.019760 0.276483 0.022580 0.061 Uiso 1 1 calc R U . . .
H37B H 0.159549 0.267142 0.053451 0.061 Uiso 1 1 calc R U . . .
H37C H 0.137615 0.299405 0.000332 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0278(4) 0.38235(12) 0.02971(15) 0.0447(9) Uani 1 1 d . . . . .
H38A H 0.075310 0.381770 -0.002063 0.067 Uiso 1 1 calc R U . . .
H38B H 0.037166 0.411464 0.047791 0.067 Uiso 1 1 calc R U . . .
H38C H -0.061437 0.376743 0.016383 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3478(4) 0.40703(13) 0.03218(16) 0.0506(10) Uani 1 1 d . . . . .
H39A H 0.426370 0.414826 0.018242 0.076 Uiso 1 1 calc R U . . .
H39B H 0.315172 0.433049 0.049657 0.076 Uiso 1 1 calc R U . . .
H39C H 0.285641 0.397004 0.000919 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4143(4) 0.31303(13) 0.04103(15) 0.0451(9) Uani 1 1 d . . . . .
H40A H 0.350809 0.311523 0.007558 0.068 Uiso 1 1 calc R U . . .
H40B H 0.412677 0.285549 0.062512 0.068 Uiso 1 1 calc R U . . .
H40C H 0.497932 0.316878 0.029832 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5301(3) 0.37537(12) 0.13185(15) 0.0392(8) Uani 1 1 d . . . . .
H41A H 0.599250 0.376299 0.109405 0.059 Uiso 1 1 calc R U . . .
H41B H 0.547933 0.352807 0.161102 0.059 Uiso 1 1 calc R U . . .
H41C H 0.521788 0.404367 0.149198 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2015(3) 0.43890(9) 0.14680(12) 0.0262(7) Uani 1 1 d . . . . .
C43 C 0.0731(3) 0.44829(10) 0.13915(13) 0.0296(7) Uani 1 1 d . . . . .
H43 H 0.015398 0.425599 0.145433 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0269(3) 0.49021(10) 0.12248(15) 0.0354(8) Uani 1 1 d . . . . .
C45 C -0.1144(3) 0.50052(12) 0.1118(2) 0.0535(10) Uani 1 1 d . U . . .
C46 C -0.1432(4) 0.53909(15) 0.1495(3) 0.0893(16) Uani 1 1 d . U . . .
H46A H -0.091943 0.564816 0.142634 0.134 Uiso 1 1 calc R U . . .
H46B H -0.123496 0.530214 0.188885 0.134 Uiso 1 1 calc R U . . .
H46C H -0.232714 0.546823 0.141178 0.134 Uiso 1 1 calc R U . . .
C47 C -0.1497(4) 0.51289(19) 0.0505(2) 0.0910(17) Uani 1 1 d . U . . .
H47A H -0.129200 0.488265 0.026949 0.136 Uiso 1 1 calc R U . . .
H47B H -0.102346 0.539277 0.042288 0.136 Uiso 1 1 calc R U . . .
H47C H -0.240159 0.519113 0.042783 0.136 Uiso 1 1 calc R U . . .
C48 C -0.1949(4) 0.46105(13) 0.1240(2) 0.0638(13) Uani 1 1 d . U . . .
H48A H -0.177075 0.435867 0.100729 0.096 Uiso 1 1 calc R U . . .
H48B H -0.284199 0.468935 0.115456 0.096 Uiso 1 1 calc R U . . .
H48C H -0.175055 0.452980 0.163604 0.096 Uiso 1 1 calc R U . . .
C49 C 0.1146(3) 0.52294(11) 0.11428(15) 0.0390(9) Uani 1 1 d . . . . .
H49 H 0.084636 0.551511 0.102452 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2435(3) 0.51542(11) 0.12272(15) 0.0383(9) Uani 1 1 d . . . . .
C51 C 0.3366(4) 0.55301(12) 0.11519(19) 0.0575(10) Uani 1 1 d D U . . .
C52 C 0.427(2) 0.5360(7) 0.0765(10) 0.068(3) Uani 0.189(6) 1 d D U P D 1
H52A H 0.381204 0.532184 0.038619 0.102 Uiso 0.189(6) 1 calc R U P D 1
H52B H 0.462359 0.507535 0.090418 0.102 Uiso 0.189(6) 1 calc R U P D 1
H52C H 0.495232 0.557469 0.075607 0.102 Uiso 0.189(6) 1 calc R U P D 1
C53 C 0.410(2) 0.5604(8) 0.1749(7) 0.071(3) Uani 0.189(6) 1 d D U P D 1
H53A H 0.463494 0.586636 0.174895 0.107 Uiso 0.189(6) 1 calc R U P D 1
H53B H 0.462434 0.534388 0.186002 0.107 Uiso 0.189(6) 1 calc R U P D 1
H53C H 0.349909 0.564659 0.201461 0.107 Uiso 0.189(6) 1 calc R U P D 1
C54 C 0.277(2) 0.5969(5) 0.0963(12) 0.067(3) Uani 0.189(6) 1 d D U P D 1
H54A H 0.342301 0.617743 0.088762 0.101 Uiso 0.189(6) 1 calc R U P D 1
H54B H 0.232474 0.608889 0.125780 0.101 Uiso 0.189(6) 1 calc R U P D 1
H54C H 0.216687 0.592484 0.062106 0.101 Uiso 0.189(6) 1 calc R U P D 1
C52B C 0.2952(6) 0.5782(2) 0.0593(3) 0.0815(17) Uani 0.811(6) 1 d D U P D 2
H52D H 0.303736 0.558674 0.027698 0.122 Uiso 0.811(6) 1 calc R U P D 2
H52E H 0.348637 0.604388 0.057716 0.122 Uiso 0.811(6) 1 calc R U P D 2
H52F H 0.207122 0.587505 0.057433 0.122 Uiso 0.811(6) 1 calc R U P D 2
C53B C 0.3394(6) 0.5850(2) 0.1643(3) 0.0819(16) Uani 0.811(6) 1 d D U P D 2
H53D H 0.401901 0.608210 0.161296 0.123 Uiso 0.811(6) 1 calc R U P D 2
H53E H 0.362145 0.568792 0.199486 0.123 Uiso 0.811(6) 1 calc R U P D 2
H53F H 0.256101 0.598431 0.163594 0.123 Uiso 0.811(6) 1 calc R U P D 2
C54B C 0.4684(5) 0.53648(17) 0.1118(3) 0.0590(13) Uani 0.811(6) 1 d D U P D 2
H54D H 0.466399 0.516256 0.079953 0.088 Uiso 0.811(6) 1 calc R U P D 2
H54E H 0.500783 0.520792 0.146459 0.088 Uiso 0.811(6) 1 calc R U P D 2
H54F H 0.523287 0.561679 0.106881 0.088 Uiso 0.811(6) 1 calc R U P D 2
C55 C 0.2847(3) 0.47265(10) 0.13882(14) 0.0337(8) Uani 1 1 d . . . . .
H55 H 0.372511 0.466592 0.144463 0.040 Uiso 1 1 calc R U . . .
C56 C 0.1668(3) 0.26683(10) 0.32503(12) 0.0290(7) Uani 1 1 d . . . . .
C57 C 0.1664(3) 0.22104(11) 0.31484(13) 0.0356(8) Uani 1 1 d . . . . .
C58 C 0.2704(4) 0.18955(11) 0.33993(15) 0.0493(10) Uani 1 1 d . . . . .
H58 H 0.344710 0.207646 0.356319 0.059 Uiso 1 1 calc R U . . .
C59 C 0.3122(5) 0.15847(14) 0.29544(19) 0.0697(15) Uani 1 1 d . . . . .
H59A H 0.245500 0.136807 0.283770 0.105 Uiso 1 1 calc R U . . .
H59B H 0.389336 0.142942 0.311313 0.105 Uiso 1 1 calc R U . . .
H59C H 0.328243 0.175892 0.262954 0.105 Uiso 1 1 calc R U . . .
C60 C 0.2270(6) 0.16227(14) 0.38677(19) 0.0768(16) Uani 1 1 d . . . . .
H60A H 0.151415 0.145439 0.371912 0.115 Uiso 1 1 calc R U . . .
H60B H 0.207613 0.182096 0.416535 0.115 Uiso 1 1 calc R U . . .
H60C H 0.294082 0.141751 0.401987 0.115 Uiso 1 1 calc R U . . .
C61 C 0.0612(4) 0.20373(12) 0.28111(15) 0.0428(9) Uani 1 1 d . . . . .
H61 H 0.057491 0.172941 0.272894 0.051 Uiso 1 1 calc R U . . .
C62 C -0.0369(3) 0.23061(12) 0.25969(15) 0.0416(9) Uani 1 1 d . . . . .
H62 H -0.108320 0.217976 0.237409 0.050 Uiso 1 1 calc R U . . .
C63 C -0.0344(3) 0.27553(12) 0.26970(14) 0.0370(8) Uani 1 1 d . . . . .
H63 H -0.103218 0.293428 0.253765 0.044 Uiso 1 1 calc R U . . .
C64 C 0.0685(3) 0.29512(11) 0.30316(13) 0.0306(7) Uani 1 1 d . . . . .
C65 C 0.0675(3) 0.34429(11) 0.31730(13) 0.0318(7) Uani 1 1 d . . . . .
H65 H 0.156455 0.355199 0.321975 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0163(4) 0.35187(13) 0.37253(16) 0.0510(10) Uani 1 1 d . . . . .
H66A H -0.071472 0.341914 0.368732 0.076 Uiso 1 1 calc R U . . .
H66B H 0.020652 0.383482 0.381810 0.076 Uiso 1 1 calc R U . . .
H66C H 0.066960 0.335049 0.402422 0.076 Uiso 1 1 calc R U . . .
C67 C -0.0090(3) 0.37164(12) 0.27145(16) 0.0425(9) Uani 1 1 d . . . . .
H67A H 0.027733 0.368817 0.236725 0.064 Uiso 1 1 calc R U . . .
H67B H -0.007881 0.402816 0.282841 0.064 Uiso 1 1 calc R U . . .
H67C H -0.096117 0.360901 0.265283 0.064 Uiso 1 1 calc R U . . .
C68 C 0.5551(3) 0.33364(11) 0.43296(13) 0.0336(8) Uani 1 1 d . . . . .
C73 C 0.6637(4) 0.39853(14) 0.46936(17) 0.0547(11) Uani 1 1 d . . . . .
H73 H 0.664260 0.428952 0.479451 0.066 Uiso 1 1 calc R U . . .
C74 C 0.7745(4) 0.37570(15) 0.47426(16) 0.0541(11) Uani 1 1 d . . . . .
H74 H 0.851210 0.390517 0.487390 0.065 Uiso 1 1 calc R U . . .
C75 C 0.7767(3) 0.33155(15) 0.46045(15) 0.0488(10) Uani 1 1 d . . . . .
H75 H 0.854577 0.316064 0.465629 0.059 Uiso 1 1 calc R U . . .
C76 C 0.6659(3) 0.30892(12) 0.43885(13) 0.0379(8) Uani 1 1 d D U . . .
C77 C 0.6707(4) 0.25976(13) 0.42438(15) 0.0459(8) Uani 1 1 d D U . . .
H77 H 0.587201 0.251306 0.403058 0.055 Uiso 1 1 calc R U . . .
C78 C 0.7720(4) 0.24868(16) 0.38820(18) 0.0626(11) Uani 1 1 d D U . . .
H78A H 0.765821 0.217316 0.377682 0.094 Uiso 1 1 calc R U . . .
H78B H 0.855342 0.254592 0.409345 0.094 Uiso 1 1 calc R U . . .
H78C H 0.759805 0.267000 0.354340 0.094 Uiso 1 1 calc R U . . .
C79 C 0.6917(4) 0.23207(14) 0.47831(17) 0.0580(11) Uani 1 1 d D U . . .
H79A H 0.693897 0.200565 0.468705 0.087 Uiso 1 1 calc R U . . .
H79B H 0.622775 0.237459 0.500041 0.087 Uiso 1 1 calc R U . . .
H79C H 0.771895 0.240509 0.500591 0.087 Uiso 1 1 calc R U . . .
C69 C 0.5493(4) 0.37773(13) 0.44967(18) 0.0548(10) Uani 1 1 d D U . . .
C70 C 0.4228(5) 0.40198(16) 0.4528(2) 0.0824(13) Uani 1 1 d D U . . .
H70 H 0.365374 0.377410 0.460753 0.099 Uiso 1 1 calc R U . . .
C71 C 0.3660(7) 0.4181(2) 0.4022(3) 0.122(2) Uani 1 1 d D U . . .
H71A H 0.411774 0.444264 0.392087 0.182 Uiso 1 1 calc R U . . .
H71B H 0.278671 0.426184 0.404973 0.182 Uiso 1 1 calc R U . . .
H71C H 0.367091 0.395242 0.373405 0.182 Uiso 1 1 calc R U . . .
C72 C 0.4171(6) 0.43416(18) 0.5020(2) 0.0873(15) Uani 1 1 d D U . . .
H72A H 0.471576 0.459704 0.498173 0.131 Uiso 1 1 calc R U . . .
H72B H 0.445803 0.418954 0.537383 0.131 Uiso 1 1 calc R U . . .
H72C H 0.330146 0.444297 0.501618 0.131 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si1 C5 123.60(14) . . ?
C4 Si1 Cl1 116.79(11) . . ?
C5 Si1 Cl1 93.70(10) . . ?
C4 Si1 Cl2 114.90(11) . . ?
C5 Si1 Cl2 102.21(10) . . ?
Cl1 Si1 Cl2 101.66(7) . . ?
C4 B1 C22 128.8(3) . . ?
C4 B1 C1 107.0(2) . . ?
C22 B1 C1 123.7(3) . . ?
C2 C1 B1 101.6(2) . . ?
C2 C1 Si2 118.0(2) . . ?
B1 C1 Si2 116.2(2) . . ?
C2 C1 Si3 103.9(2) . . ?
B1 C1 Si3 103.9(2) . . ?
Si2 C1 Si3 111.53(15) . . ?
C5 N1 C7 110.6(2) . . ?
C5 N1 C56 130.3(3) . . ?
C7 N1 C56 119.0(3) . . ?
C3 C2 C42 121.6(3) . . ?
C3 C2 C1 112.0(2) . . ?
C42 C2 C1 126.3(2) . . ?
C6 N2 C5 109.9(3) . . ?
C6 N2 C68 120.1(2) . . ?
C5 N2 C68 129.9(3) . . ?
C36 Si2 C38 107.10(17) . . ?
C36 Si2 C37 106.97(17) . . ?
C38 Si2 C37 101.20(17) . . ?
C36 Si2 C1 111.42(15) . . ?
C38 Si2 C1 115.76(15) . . ?
C37 Si2 C1 113.55(15) . . ?
C40 Si3 C41 106.75(17) . . ?
C40 Si3 C39 102.06(18) . . ?
C41 Si3 C39 107.05(18) . . ?
C40 Si3 C1 115.26(16) . . ?
C41 Si3 C1 111.38(15) . . ?
C39 Si3 C1 113.56(16) . . ?
C2 C3 C4 112.8(2) . . ?
C2 C3 C8 118.9(3) . . ?
C4 C3 C8 128.0(3) . . ?
C3 C4 B1 106.1(2) . . ?
C3 C4 Si1 127.6(2) . . ?
B1 C4 Si1 125.2(2) . . ?
N1 C5 N2 104.8(3) . . ?
N1 C5 Si1 123.9(2) . . ?
N2 C5 Si1 130.3(2) . . ?
C8 C9 C10 122.3(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C8 C21 118.3(3) . . ?
C9 C8 C3 121.9(3) . . ?
C21 C8 C3 119.0(3) . . ?
C6 C7 N1 106.6(3) . . ?
C6 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
C7 C6 N2 108.0(3) . . ?
C7 C6 H6 126.0 . . ?
N2 C6 H6 126.0 . . ?
C9 C10 C15 117.3(3) . . ?
C9 C10 C11 121.5(3) . . ?
C15 C10 C11 121.2(3) . . ?
C13B C11 C14B 117.5(11) . . ?
C13 C11 C14 112.2(6) . . ?
C13B C11 C10 108.0(6) . . ?
C13 C11 C10 114.3(4) . . ?
C14B C11 C10 115.0(13) . . ?
C14 C11 C10 110.9(6) . . ?
C13 C11 C12 107.4(5) . . ?
C14 C11 C12 104.6(5) . . ?
C10 C11 C12 106.7(4) . . ?
C13B C11 C12B 104.8(8) . . ?
C14B C11 C12B 102.7(11) . . ?
C10 C11 C12B 107.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C10 C15 C16 122.5(3) . . ?
C10 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C21 C16 C15 117.8(3) . . ?
C21 C16 C17B 120.0(5) . . ?
C15 C16 C17B 120.2(5) . . ?
C21 C16 C17 122.2(4) . . ?
C15 C16 C17 119.6(4) . . ?
C18 C17 C19 108.7(6) . . ?
C18 C17 C20 108.7(7) . . ?
C19 C17 C20 108.6(6) . . ?
C18 C17 C16 112.3(5) . . ?
C19 C17 C16 104.4(6) . . ?
C20 C17 C16 113.9(5) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18B C17B C20B 110.7(11) . . ?
C18B C17B C19B 108.2(11) . . ?
C20B C17B C19B 106.9(10) . . ?
C18B C17B C16 97.3(9) . . ?
C20B C17B C16 116.8(9) . . ?
C19B C17B C16 116.3(10) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C23 C22 C35 117.1(3) . . ?
C23 C22 B1 124.1(3) . . ?
C35 C22 B1 118.8(3) . . ?
C16 C21 C8 121.8(3) . . ?
C16 C21 H21 119.1 . . ?
C8 C21 H21 119.1 . . ?
C22 C23 C24 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C29 C24 C23 117.7(3) . . ?
C29 C24 C25 119.7(3) . . ?
C23 C24 C25 122.5(3) . . ?
C26 C25 C28 108.5(3) . . ?
C26 C25 C24 113.2(3) . . ?
C28B C25 C24 120(2) . . ?
C28 C25 C24 109.7(3) . . ?
C26 C25 C27 108.4(3) . . ?
C28 C25 C27 108.9(3) . . ?
C24 C25 C27 108.1(3) . . ?
C28B C25 C27B 104(2) . . ?
C24 C25 C27B 109.5(17) . . ?
C28B C25 C26B 111(2) . . ?
C24 C25 C26B 107.1(16) . . ?
C27B C25 C26B 104.8(18) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C24 C29 C30 122.2(3) . . ?
C24 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C35 C30 C29 117.4(3) . . ?
C35 C30 C31 121.1(3) . . ?
C29 C30 C31 121.4(3) . . ?
C33 C31 C32 109.3(3) . . ?
C33 C31 C30 108.8(3) . . ?
C32 C31 C30 111.1(3) . . ?
C33 C31 C34 108.0(3) . . ?
C32 C31 C34 108.0(3) . . ?
C30 C31 C34 111.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 C22 123.0(3) . . ?
C30 C35 H35 118.5 . . ?
C22 C35 H35 118.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C55 C42 C43 118.4(3) . . ?
C55 C42 C2 121.6(3) . . ?
C43 C42 C2 119.9(3) . . ?
C42 C43 C44 121.7(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C49 117.6(3) . . ?
C43 C44 C45 122.3(3) . . ?
C49 C44 C45 120.1(3) . . ?
C47 C45 C48 108.1(4) . . ?
C47 C45 C44 108.4(4) . . ?
C48 C45 C44 112.5(3) . . ?
C47 C45 C46 110.3(4) . . ?
C48 C45 C46 108.0(4) . . ?
C44 C45 C46 109.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C44 122.7(3) . . ?
C50 C49 H49 118.6 . . ?
C44 C49 H49 118.6 . . ?
C49 C50 C55 117.3(3) . . ?
C49 C50 C51 120.8(3) . . ?
C55 C50 C51 121.9(3) . . ?
C54B C51 C53B 109.7(4) . . ?
C54 C51 C52 112.9(12) . . ?
C54B C51 C50 113.0(3) . . ?
C54 C51 C50 115.3(9) . . ?
C53B C51 C50 108.4(4) . . ?
C52 C51 C50 107.7(9) . . ?
C54 C51 C53 106.9(12) . . ?
C52 C51 C53 109.5(12) . . ?
C50 C51 C53 104.2(9) . . ?
C54B C51 C52B 105.5(4) . . ?
C53B C51 C52B 109.6(4) . . ?
C50 C51 C52B 110.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52B H52D 109.5 . . ?
C51 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51 C53B H53D 109.5 . . ?
C51 C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51 C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51 C54B H54D 109.5 . . ?
C51 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C42 C55 C50 122.1(3) . . ?
C42 C55 H55 118.9 . . ?
C50 C55 H55 118.9 . . ?
C64 C56 C57 123.5(3) . . ?
C64 C56 N1 118.6(3) . . ?
C57 C56 N1 117.3(3) . . ?
C61 C57 C56 116.9(3) . . ?
C61 C57 C58 118.9(3) . . ?
C56 C57 C58 124.2(3) . . ?
C57 C58 C60 110.4(4) . . ?
C57 C58 C59 111.9(3) . . ?
C60 C58 C59 109.8(3) . . ?
C57 C58 H58 108.2 . . ?
C60 C58 H58 108.2 . . ?
C59 C58 H58 108.2 . . ?
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 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C57 120.8(3) . . ?
C62 C61 H61 119.6 . . ?
C57 C61 H61 119.6 . . ?
C61 C62 C63 121.5(3) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 H62 119.2 . . ?
C62 C63 C64 120.7(3) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C56 C64 C63 116.6(3) . . ?
C56 C64 C65 122.6(3) . . ?
C63 C64 C65 120.7(3) . . ?
C67 C65 C64 112.7(3) . . ?
C67 C65 C66 109.2(3) . . ?
C64 C65 C66 110.8(3) . . ?
C67 C65 H65 108.0 . . ?
C64 C65 H65 108.0 . . ?
C66 C65 H65 108.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C76 C68 C69 123.7(3) . . ?
C76 C68 N2 118.8(3) . . ?
C69 C68 N2 117.2(3) . . ?
C74 C73 C69 120.9(4) . . ?
C74 C73 H73 119.6 . . ?
C69 C73 H73 119.6 . . ?
C73 C74 C75 120.9(4) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 121.2(4) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C68 C76 C75 116.2(3) . . ?
C68 C76 C77 123.6(3) . . ?
C75 C76 C77 120.2(3) . . ?
C78 C77 C76 113.2(3) . . ?
C78 C77 C79 109.6(3) . . ?
C76 C77 C79 109.9(3) . . ?
C78 C77 H77 108.0 . . ?
C76 C77 H77 108.0 . . ?
C79 C77 H77 108.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C68 C69 C73 116.9(4) . . ?
C68 C69 C70 122.7(3) . . ?
C73 C69 C70 120.1(4) . . ?
C71 C70 C72 113.6(5) . . ?
C71 C70 C69 113.7(5) . . ?
C72 C70 C69 117.8(4) . . ?
C71 C70 H70 103.1 . . ?
C72 C70 H70 103.1 . . ?
C69 C70 H70 103.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 C4 1.776(3) . ?
Si1 C5 1.963(3) . ?
Si1 Cl1 2.0551(14) . ?
Si1 Cl2 2.0722(14) . ?
B1 C4 1.515(4) . ?
B1 C22 1.594(4) . ?
B1 C1 1.616(4) . ?
C1 C2 1.531(4) . ?
C1 Si2 1.903(3) . ?
C1 Si3 1.923(3) . ?
N1 C5 1.354(4) . ?
N1 C7 1.383(4) . ?
N1 C56 1.461(4) . ?
C2 C3 1.365(4) . ?
C2 C42 1.502(4) . ?
N2 C6 1.368(4) . ?
N2 C5 1.370(4) . ?
N2 C68 1.457(4) . ?
Si2 C36 1.875(4) . ?
Si2 C38 1.883(3) . ?
Si2 C37 1.892(3) . ?
Si3 C40 1.879(4) . ?
Si3 C41 1.881(3) . ?
Si3 C39 1.885(4) . ?
C3 C4 1.481(4) . ?
C3 C8 1.501(4) . ?
C9 C8 1.395(5) . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C8 C21 1.396(5) . ?
C7 C6 1.340(4) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C10 C15 1.399(5) . ?
C10 C11 1.529(5) . ?
C11 C13B 1.469(11) . ?
C11 C13 1.477(7) . ?
C11 C14B 1.513(12) . ?
C11 C14 1.521(7) . ?
C11 C12 1.603(8) . ?
C11 C12B 1.626(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 C16 1.401(5) . ?
C15 H15 0.9500 . ?
C16 C21 1.394(5) . ?
C16 C17B 1.547(14) . ?
C16 C17 1.554(8) . ?
C17 C18 1.519(8) . ?
C17 C19 1.527(8) . ?
C17 C20 1.551(8) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17B C18B 1.511(12) . ?
C17B C20B 1.535(12) . ?
C17B C19B 1.535(12) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C22 C23 1.395(4) . ?
C22 C35 1.400(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.399(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.397(4) . ?
C24 C25 1.542(4) . ?
C25 C26 1.513(5) . ?
C25 C28B 1.523(16) . ?
C25 C28 1.528(5) . ?
C25 C27 1.542(5) . ?
C25 C27B 1.548(16) . ?
C25 C26B 1.552(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.400(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.391(4) . ?
C30 C31 1.531(4) . ?
C31 C33 1.521(5) . ?
C31 C32 1.527(5) . ?
C31 C34 1.540(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 H35 0.9500 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C55 1.386(4) . ?
C42 C43 1.392(4) . ?
C43 C44 1.397(4) . ?
C43 H43 0.9500 . ?
C44 C49 1.398(5) . ?
C44 C45 1.532(5) . ?
C45 C47 1.520(7) . ?
C45 C48 1.525(5) . ?
C45 C46 1.537(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.387(5) . ?
C49 H49 0.9500 . ?
C50 C55 1.401(4) . ?
C50 C51 1.540(5) . ?
C51 C54B 1.512(6) . ?
C51 C54 1.514(12) . ?
C51 C53B 1.525(7) . ?
C51 C52 1.528(13) . ?
C51 C53 1.555(13) . ?
C51 C52B 1.556(6) . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55 H55 0.9500 . ?
C56 C64 1.400(5) . ?
C56 C57 1.404(5) . ?
C57 C61 1.395(5) . ?
C57 C58 1.523(5) . ?
C58 C60 1.525(6) . ?
C58 C59 1.541(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.370(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.401(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.524(4) . ?
C65 C67 1.523(5) . ?
C65 C66 1.530(5) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C76 1.393(5) . ?
C68 C69 1.395(5) . ?
C73 C74 1.364(6) . ?
C73 C69 1.399(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.404(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.527(5) . ?
C77 C78 1.526(5) . ?
C77 C79 1.536(5) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C69 C70 1.554(6) . ?
C70 C71 1.373(7) . ?
C70 C72 1.542(7) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
