#------------------------------------------------------------------------------
#$Date: 2022-10-04 22:59:10 +0300 (Tue, 04 Oct 2022) $
#$Revision: 278331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/77/1567714.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_1567714
loop_
_publ_author_name
'Dasgupta, Ayan'
'Guerzoni, Michael G.'
'Alotaibi, Nusaybah'
'van Ingen, Yara'
'Farshadfar, Kaveh'
'Richards, Emma'
'Ariafard, Alireza'
'Melen, Rebecca L.'
_publ_section_title
;
 Chemo- and regio-selective amidation of indoles with isocyanates using
 borane Lewis acids
;
_journal_issue                   19
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5982
_journal_page_last               5990
_journal_paper_doi               10.1039/D2CY01441F
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C25 H25 Cl N2 O Si'
_chemical_formula_sum            'C25 H25 Cl N2 O Si'
_chemical_formula_weight         433.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-30 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.504(5)
_cell_angle_beta                 93.559(5)
_cell_angle_gamma                90.568(5)
_cell_formula_units_Z            4
_cell_length_a                   10.0506(6)
_cell_length_b                   12.4111(9)
_cell_length_c                   19.1784(12)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      71.9810
_cell_measurement_theta_min      3.9170
_cell_volume                     2354.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP, SHELXL, Mercury'
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.796
_diffrn_reflns_theta_min         3.611
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0679P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             9111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy01441f2.cif
_cod_data_source_block           rm2211_a
_cod_database_code               1567714
_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   0.714
_shelx_estimated_absorpt_t_max   0.948
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41165(19) 0.66816(18) 0.79836(12) 0.0424(5) Uani 1 1 d . . . . .
N1 N 0.2703(2) 0.60871(19) 0.87207(12) 0.0336(5) Uani 1 1 d . . . . .
C1 C 0.2964(3) 0.6576(2) 0.81529(15) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.1884(2) 0.69488(19) 0.78043(13) 0.0349(5) Uani 1 1 d . . . . .
H2 H 0.110877 0.690449 0.798789 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7955(3) 0.7483(2) 0.81837(14) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.6896(2) 0.6930(2) 0.78152(13) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.611138 0.699892 0.799534 0.043 Uiso 1 1 calc R U . . .
O2 O 0.91190(18) 0.73030(17) 0.80433(11) 0.0394(5) Uani 1 1 d . . . . .
N4 N 0.7675(2) 0.82583(19) 0.87547(12) 0.0326(5) Uani 1 1 d . . . . .
C10 C 0.3837(3) 0.5736(2) 0.91504(17) 0.0402(6) Uani 1 1 d . . . . .
H00D H 0.357509 0.576147 0.964195 0.048 Uiso 1 1 calc R U . . .
H00E H 0.459160 0.625898 0.916402 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3633(3) 0.3682(3) 0.90207(17) 0.0457(7) Uani 1 1 d . . . . .
H16 H 0.288111 0.377341 0.930021 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.15828(14) 0.90301(11) 0.52393(6) 0.0858(4) Uani 1 1 d . . . . .
Si1 Si 0.22050(11) 0.32267(10) 0.65162(6) 0.0610(3) Uani 1 1 d . . . . .
C11 C 0.4301(3) 0.4597(2) 0.88745(16) 0.0369(6) Uani 1 1 d . . . . .
C12 C 0.5398(3) 0.4436(3) 0.8474(2) 0.0508(8) Uani 1 1 d . . . . .
H12 H 0.587256 0.505081 0.837061 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5818(4) 0.3398(3) 0.8222(2) 0.0601(9) Uani 1 1 d . . . . .
H13 H 0.657289 0.330445 0.794530 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5150(4) 0.2498(3) 0.8368(2) 0.0562(9) Uani 1 1 d . . . . .
H14 H 0.544475 0.178375 0.819780 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4049(4) 0.2642(3) 0.87643(19) 0.0532(8) Uani 1 1 d . . . . .
H15 H 0.357346 0.202429 0.886156 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1901(3) 0.7399(2) 0.71763(14) 0.0340(6) Uani 1 1 d . . . . .
C21 C 0.2927(3) 0.8080(3) 0.70408(17) 0.0434(7) Uani 1 1 d . . . . .
H21 H 0.369254 0.821400 0.736148 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2834(4) 0.8563(3) 0.64405(19) 0.0526(8) Uani 1 1 d . . . . .
H22 H 0.353734 0.902457 0.634610 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1729(4) 0.8374(3) 0.59832(17) 0.0543(8) Uani 1 1 d . . . . .
C24 C 0.0714(4) 0.7684(4) 0.60972(19) 0.0636(10) Uani 1 1 d . . . . .
H24 H -0.004063 0.754551 0.576926 0.076 Uiso 1 1 calc R U . . .
C25 C 0.0807(3) 0.7197(3) 0.66939(17) 0.0504(8) Uani 1 1 d . . . . .
H25 H 0.011251 0.671695 0.677528 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1387(3) 0.5862(2) 0.89052(15) 0.0337(6) Uani 1 1 d . . . . .
C31 C 0.0901(3) 0.6471(2) 0.95062(16) 0.0391(6) Uani 1 1 d . . . . .
H31 H 0.144503 0.702995 0.978640 0.047 Uiso 1 1 calc R U . . .
C32 C -0.0380(3) 0.6268(3) 0.97021(17) 0.0449(7) Uani 1 1 d . . . . .
H32 H -0.070875 0.668986 1.011251 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1162(3) 0.5458(3) 0.93010(18) 0.0474(7) Uani 1 1 d . . . . .
H33 H -0.203663 0.532255 0.943179 0.057 Uiso 1 1 calc R U . . .
C34 C -0.0682(3) 0.4834(3) 0.87036(17) 0.0439(7) Uani 1 1 d . . . . .
H34 H -0.122975 0.426632 0.843467 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0592(3) 0.5027(2) 0.84907(15) 0.0357(6) Uani 1 1 d . . . . .
C36 C 0.1064(3) 0.4406(2) 0.78432(18) 0.0434(7) Uani 1 1 d . . . . .
C37 C 0.1435(3) 0.3955(3) 0.73384(19) 0.0462(7) Uani 1 1 d . . . . .
C38 C 0.3850(5) 0.3877(5) 0.6472(3) 0.0889(15) Uani 1 1 d . . . . .
H01E H 0.425999 0.353495 0.604207 0.133 Uiso 1 1 calc R U . . .
H38 H 0.442432 0.378299 0.688903 0.133 Uiso 1 1 calc R U . . .
H01K H 0.373972 0.465792 0.646221 0.133 Uiso 1 1 calc R U . . .
C39 C 0.1148(6) 0.3346(8) 0.5726(3) 0.133(3) Uani 1 1 d . . . . .
H01O H 0.160458 0.304087 0.530311 0.199 Uiso 1 1 calc R U . . .
H01P H 0.096457 0.411789 0.571718 0.199 Uiso 1 1 calc R U . . .
H01Q H 0.030640 0.294356 0.573330 0.199 Uiso 1 1 calc R U . . .
Cl2 Cl 0.71885(14) 0.40221(14) 0.50509(6) 0.1015(5) Uani 1 1 d . . . . .
C40 C 0.2391(7) 0.1762(4) 0.6619(4) 0.113(2) Uani 1 1 d . . . . .
H01L H 0.150707 0.142351 0.662349 0.169 Uiso 1 1 calc R U . . .
H01M H 0.290280 0.172030 0.706549 0.169 Uiso 1 1 calc R U . . .
H01N H 0.286040 0.137496 0.622258 0.169 Uiso 1 1 calc R U . . .
C50 C 0.6997(3) 0.6242(2) 0.71487(15) 0.0354(6) Uani 1 1 d . . . . .
C51 C 0.6128(3) 0.6369(3) 0.65904(19) 0.0536(8) Uani 1 1 d . . . . .
H51 H 0.548057 0.692417 0.664923 0.064 Uiso 1 1 calc R U . . .
C52 C 0.6184(4) 0.5692(4) 0.5937(2) 0.0657(10) Uani 1 1 d . . . . .
H52 H 0.558369 0.578391 0.554990 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7119(4) 0.4890(3) 0.58623(19) 0.0585(9) Uani 1 1 d . . . . .
C54 C 0.7980(4) 0.4744(3) 0.6414(2) 0.0553(9) Uani 1 1 d . . . . .
H54 H 0.861267 0.417783 0.635586 0.066 Uiso 1 1 calc R U . . .
C55 C 0.7928(3) 0.5421(3) 0.70592(17) 0.0450(7) Uani 1 1 d . . . . .
H55 H 0.853288 0.532451 0.744365 0.054 Uiso 1 1 calc R U . . .
C60 C 0.8801(3) 0.8838(2) 0.91899(15) 0.0375(6) Uani 1 1 d . . . . .
H00B H 0.954747 0.832735 0.921192 0.045 Uiso 1 1 calc R U . . .
H00C H 0.852677 0.906675 0.967829 0.045 Uiso 1 1 calc R U . . .
C61 C 0.9290(3) 0.9832(2) 0.89140(16) 0.0359(6) Uani 1 1 d . . . . .
C62 C 0.8649(3) 1.0825(3) 0.90540(18) 0.0463(7) Uani 1 1 d . . . . .
H62 H 0.789986 1.088051 0.933549 0.056 Uiso 1 1 calc R U . . .
C63 C 0.9079(4) 1.1730(3) 0.8793(2) 0.0539(8) Uani 1 1 d . . . . .
H63 H 0.861393 1.239684 0.888268 0.065 Uiso 1 1 calc R U . . .
C64 C 1.0190(4) 1.1660(3) 0.8399(2) 0.0557(9) Uani 1 1 d . . . . .
H64 H 1.050831 1.228466 0.822777 0.067 Uiso 1 1 calc R U . . .
C65 C 1.0835(3) 1.0679(3) 0.8255(2) 0.0578(9) Uani 1 1 d . . . . .
H65 H 1.159057 1.062839 0.797803 0.069 Uiso 1 1 calc R U . . .
C66 C 1.0393(3) 0.9775(3) 0.85093(19) 0.0464(7) Uani 1 1 d . . . . .
H66 H 1.084726 0.910569 0.840701 0.056 Uiso 1 1 calc R U . . .
C70 C 0.6349(3) 0.8570(2) 0.89176(14) 0.0317(5) Uani 1 1 d . . . . .
C71 C 0.5846(3) 0.8277(2) 0.95212(15) 0.0366(6) Uani 1 1 d . . . . .
H71 H 0.637977 0.787228 0.980833 0.044 Uiso 1 1 calc R U . . .
C72 C 0.4571(3) 0.8570(3) 0.97068(17) 0.0429(7) Uani 1 1 d . . . . .
H72 H 0.423500 0.836809 1.012003 0.052 Uiso 1 1 calc R U . . .
C73 C 0.3791(3) 0.9157(3) 0.92899(17) 0.0443(7) Uani 1 1 d . . . . .
H73 H 0.291578 0.935290 0.941536 0.053 Uiso 1 1 calc R U . . .
C74 C 0.4281(3) 0.9461(2) 0.86894(17) 0.0415(6) Uani 1 1 d . . . . .
H74 H 0.373915 0.986699 0.840760 0.050 Uiso 1 1 calc R U . . .
C75 C 0.5573(3) 0.9174(2) 0.84926(15) 0.0338(6) Uani 1 1 d . . . . .
C76 C 0.6055(3) 0.9468(2) 0.78494(17) 0.0406(6) Uani 1 1 d . . . . .
C77 C 0.6389(3) 0.9691(3) 0.73231(18) 0.0473(7) Uani 1 1 d . . . . .
Si2 Si 0.69908(10) 1.00648(9) 0.64875(5) 0.0525(2) Uani 1 1 d D . . . .
C78A C 0.5837(15) 0.9684(19) 0.5730(7) 0.109(10) Uani 0.2648 1 d D . P A 1
H78A H 0.610938 1.003674 0.533914 0.164 Uiso 0.2648 1 calc R U P A 1
H78B H 0.494054 0.991867 0.585308 0.164 Uiso 0.2648 1 calc R U P A 1
H78C H 0.583048 0.888876 0.558494 0.164 Uiso 0.2648 1 calc R U P A 1
C79A C 0.8609(15) 0.9392(18) 0.6403(11) 0.110(9) Uani 0.2648 1 d D . P A 1
H79A H 0.910029 0.968191 0.604615 0.165 Uiso 0.2648 1 calc R U P A 1
H79B H 0.846265 0.860262 0.625641 0.165 Uiso 0.2648 1 calc R U P A 1
H79C H 0.912606 0.953161 0.685970 0.165 Uiso 0.2648 1 calc R U P A 1
C80A C 0.729(2) 1.1600(9) 0.6668(10) 0.097(7) Uani 0.2648 1 d D . P A 1
H80A H 0.744800 1.185708 0.622293 0.145 Uiso 0.2648 1 calc R U P A 1
H80B H 0.807664 1.177597 0.699945 0.145 Uiso 0.2648 1 calc R U P A 1
H80C H 0.651155 1.195846 0.687479 0.145 Uiso 0.2648 1 calc R U P A 1
C78B C 0.6731(8) 0.8824(6) 0.5770(3) 0.090(2) Uani 0.7352 1 d D . P A 2
H78D H 0.705397 0.898974 0.532651 0.135 Uiso 0.7352 1 calc R U P A 2
H78E H 0.577906 0.862961 0.569941 0.135 Uiso 0.7352 1 calc R U P A 2
H78F H 0.722548 0.820996 0.591113 0.135 Uiso 0.7352 1 calc R U P A 2
C79B C 0.8762(6) 1.0407(8) 0.6630(4) 0.092(2) Uani 0.7352 1 d D . P A 2
H79D H 0.912329 1.048848 0.617809 0.138 Uiso 0.7352 1 calc R U P A 2
H79E H 0.922731 0.982257 0.682568 0.138 Uiso 0.7352 1 calc R U P A 2
H79F H 0.889023 1.109464 0.696317 0.138 Uiso 0.7352 1 calc R U P A 2
C80B C 0.5976(8) 1.1175(7) 0.6248(4) 0.110(3) Uani 0.7352 1 d D . P A 2
H80D H 0.600908 1.118726 0.573972 0.166 Uiso 0.7352 1 calc R U P A 2
H80E H 0.632305 1.187285 0.651659 0.166 Uiso 0.7352 1 calc R U P A 2
H80F H 0.505168 1.106280 0.635924 0.166 Uiso 0.7352 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1 N1 C30 123.4(2) . . ?
C1 N1 C10 118.5(2) . . ?
C30 N1 C10 118.0(2) . . ?
O1 C1 N2 123.0(3) . . ?
O1 C1 N1 121.0(3) . . ?
N2 C1 N1 115.9(2) . . ?
C1 N2 C20 125.8(2) . . ?
C1 N2 H2 117.1 . . ?
C20 N2 H2 117.1 . . ?
O2 C2 N3 123.5(2) . . ?
O2 C2 N4 120.1(3) . . ?
N3 C2 N4 116.4(2) . . ?
C2 N3 C50 122.9(2) . . ?
C2 N3 H3 118.5 . . ?
C50 N3 H3 118.5 . . ?
C2 N4 C70 123.2(2) . . ?
C2 N4 C60 118.1(2) . . ?
C70 N4 C60 118.6(2) . . ?
N1 C10 C11 113.7(2) . . ?
N1 C10 H00D 108.8 . . ?
C11 C10 H00D 108.8 . . ?
N1 C10 H00E 108.8 . . ?
C11 C10 H00E 108.8 . . ?
H00D C10 H00E 107.7 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C39 Si1 C38 110.0(3) . . ?
C39 Si1 C40 110.9(4) . . ?
C38 Si1 C40 110.6(3) . . ?
C39 Si1 C37 110.4(2) . . ?
C38 Si1 C37 107.6(2) . . ?
C40 Si1 C37 107.3(2) . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 C10 121.1(3) . . ?
C16 C11 C10 120.7(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 N2 118.0(2) . . ?
C21 C20 N2 122.9(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 Cl1 119.7(3) . . ?
C24 C23 Cl1 119.0(3) . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C31 C30 C35 120.1(3) . . ?
C31 C30 N1 119.2(3) . . ?
C35 C30 N1 120.8(2) . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 118.1(3) . . ?
C34 C35 C36 120.9(3) . . ?
C30 C35 C36 120.9(2) . . ?
C37 C36 C35 178.1(3) . . ?
C36 C37 Si1 175.3(3) . . ?
Si1 C38 H01E 109.5 . . ?
Si1 C38 H38 109.5 . . ?
H01E C38 H38 109.5 . . ?
Si1 C38 H01K 109.5 . . ?
H01E C38 H01K 109.5 . . ?
H38 C38 H01K 109.5 . . ?
Si1 C39 H01O 109.5 . . ?
Si1 C39 H01P 109.5 . . ?
H01O C39 H01P 109.5 . . ?
Si1 C39 H01Q 109.5 . . ?
H01O C39 H01Q 109.5 . . ?
H01P C39 H01Q 109.5 . . ?
Si1 C40 H01L 109.5 . . ?
Si1 C40 H01M 109.5 . . ?
H01L C40 H01M 109.5 . . ?
Si1 C40 H01N 109.5 . . ?
H01L C40 H01N 109.5 . . ?
H01M C40 H01N 109.5 . . ?
C51 C50 C55 119.2(3) . . ?
C51 C50 N3 119.4(3) . . ?
C55 C50 N3 121.4(3) . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 Cl2 119.2(3) . . ?
C52 C53 Cl2 119.6(3) . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C50 C55 H55 119.8 . . ?
N4 C60 C61 113.6(2) . . ?
N4 C60 H00B 108.8 . . ?
C61 C60 H00B 108.8 . . ?
N4 C60 H00C 108.8 . . ?
C61 C60 H00C 108.8 . . ?
H00B C60 H00C 107.7 . . ?
C62 C61 C66 118.2(3) . . ?
C62 C61 C60 121.2(3) . . ?
C66 C61 C60 120.6(3) . . ?
C63 C62 C61 121.4(3) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.5(3) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 119.7(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.5(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C65 C66 C61 120.6(3) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C71 C70 C75 120.2(2) . . ?
C71 C70 N4 118.3(2) . . ?
C75 C70 N4 121.5(2) . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 120.7(3) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 118.4(3) . . ?
C70 C75 C76 121.5(2) . . ?
C74 C75 C76 120.0(3) . . ?
C77 C76 C75 177.2(3) . . ?
C76 C77 Si2 177.9(3) . . ?
C79B Si2 C80B 113.8(4) . . ?
C78A Si2 C79A 113.8(7) . . ?
C78A Si2 C77 113.4(5) . . ?
C79B Si2 C77 108.5(2) . . ?
C80B Si2 C77 108.2(2) . . ?
C79A Si2 C77 103.7(7) . . ?
C78A Si2 C80A 110.5(7) . . ?
C79A Si2 C80A 108.6(7) . . ?
C77 Si2 C80A 106.3(5) . . ?
C79B Si2 C78B 109.4(3) . . ?
C80B Si2 C78B 109.2(4) . . ?
C77 Si2 C78B 107.5(2) . . ?
Si2 C78A H78A 109.5 . . ?
Si2 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
Si2 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
Si2 C79A H79A 109.5 . . ?
Si2 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
Si2 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
Si2 C80A H80A 109.5 . . ?
Si2 C80A H80B 109.5 . . ?
H80A C80A H80B 109.5 . . ?
Si2 C80A H80C 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
Si2 C78B H78D 109.5 . . ?
Si2 C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
Si2 C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
Si2 C79B H79D 109.5 . . ?
Si2 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
Si2 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
Si2 C80B H80D 109.5 . . ?
Si2 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
Si2 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 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
O1 C1 1.233(3) . ?
N1 C1 1.369(4) . ?
N1 C30 1.426(4) . ?
N1 C10 1.477(4) . ?
C1 N2 1.364(4) . ?
N2 C20 1.410(4) . ?
N2 H2 0.8800 . ?
C2 O2 1.231(3) . ?
C2 N3 1.355(4) . ?
C2 N4 1.379(4) . ?
N3 C50 1.425(4) . ?
N3 H3 0.8800 . ?
N4 C70 1.430(3) . ?
N4 C60 1.471(4) . ?
C10 C11 1.514(4) . ?
C10 H00D 0.9900 . ?
C10 H00E 0.9900 . ?
C16 C15 1.382(5) . ?
C16 C11 1.389(4) . ?
C16 H16 0.9500 . ?
Cl1 C23 1.755(3) . ?
Si1 C39 1.823(6) . ?
Si1 C38 1.845(5) . ?
Si1 C40 1.871(6) . ?
Si1 C37 1.896(3) . ?
C11 C12 1.380(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C20 C25 1.385(4) . ?
C20 C21 1.391(4) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C30 C31 1.388(4) . ?
C30 C35 1.407(4) . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.368(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.458(5) . ?
C36 C37 1.123(5) . ?
C38 H01E 0.9800 . ?
C38 H38 0.9800 . ?
C38 H01K 0.9800 . ?
C39 H01O 0.9800 . ?
C39 H01P 0.9800 . ?
C39 H01Q 0.9800 . ?
Cl2 C53 1.746(3) . ?
C40 H01L 0.9800 . ?
C40 H01M 0.9800 . ?
C40 H01N 0.9800 . ?
C50 C51 1.370(5) . ?
C50 C55 1.388(4) . ?
C51 C52 1.393(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(5) . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C60 C61 1.510(4) . ?
C60 H00B 0.9900 . ?
C60 H00C 0.9900 . ?
C61 C62 1.390(4) . ?
C61 C66 1.388(4) . ?
C62 C63 1.380(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C70 C71 1.392(4) . ?
C70 C75 1.403(4) . ?
C71 C72 1.387(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.407(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.452(4) . ?
C76 C77 1.158(5) . ?
C77 Si2 1.873(3) . ?
Si2 C78A 1.798(11) . ?
Si2 C79B 1.820(6) . ?
Si2 C80B 1.825(6) . ?
Si2 C79A 1.840(11) . ?
Si2 C80A 1.897(12) . ?
Si2 C78B 1.893(6) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
