#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:54:13 +0300 (Wed, 11 May 2022) $
#$Revision: 275310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710233.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_7710233
loop_
_publ_author_name
'Garg, Palak'
'Dange, Deepak'
'Jiang, Yixiao'
'Jones, Cameron'
_publ_section_title
;
 Facile activation of inert small molecules using a 1,2-disilylene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00721E
_journal_year                    2022
_chemical_formula_sum            'C80 H112 Br2 N6 Si2'
_chemical_formula_weight         1373.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1298(2)
_cell_length_b                   23.3553(2)
_cell_length_c                   18.31850(10)
_cell_measurement_reflns_used    30245
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.1650
_cell_measurement_theta_min      3.5850
_cell_volume                     7462.68(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59857
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.989
_diffrn_reflns_theta_min         6.334
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         13843
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+5.1486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12086
_reflns_number_total             13843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00721e2.cif
_cod_data_source_block           Cj1520
_cod_original_cell_volume        7462.67(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710233
_shelx_shelxl_version_number     2016/6
_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   0.778
_shelx_estimated_absorpt_t_max   0.823
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.66184(2) 0.77778(2) 0.43404(2) 0.02623(7) Uani 1 1 d . . . . .
Si1 Si 0.72219(3) 0.70826(2) 0.52604(3) 0.02160(12) Uani 1 1 d . . . . .
N1 N 0.85949(10) 0.72248(8) 0.46350(10) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.80216(12) 0.69770(9) 0.47574(11) 0.0214(4) Uani 1 1 d . . . . .
Br2 Br 0.81868(9) 0.56179(6) 0.50813(7) 0.02369(19) Uani 0.853(10) 1 d D . P A 1
Si2 Si 0.75698(3) 0.62820(3) 0.42692(3) 0.02328(13) Uani 1 1 d D . . . .
N2 N 0.59994(11) 0.63496(9) 0.46359(11) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.89090(13) 0.77799(10) 0.49854(13) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.76689(10) 0.66992(8) 0.62899(10) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.87405(17) 0.82147(12) 0.43411(15) 0.0409(6) Uani 1 1 d . . . . .
H3A H 0.895471 0.807840 0.393580 0.061 Uiso 1 1 calc R U . . .
H3B H 0.897374 0.858305 0.453162 0.061 Uiso 1 1 calc R U . . .
H3C H 0.818478 0.826219 0.414133 0.061 Uiso 1 1 calc R U . . .
N4 N 0.68884(10) 0.74183(8) 0.60117(10) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.97710(14) 0.76845(12) 0.52774(16) 0.0394(6) Uani 1 1 d . . . . .
H4A H 0.987564 0.740238 0.568898 0.059 Uiso 1 1 calc R U . . .
H4B H 1.002341 0.804687 0.546768 0.059 Uiso 1 1 calc R U . . .
H4C H 0.996817 0.754276 0.486342 0.059 Uiso 1 1 calc R U . . .
N5 N 0.77401(10) 0.61573(8) 0.33739(10) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.85923(14) 0.79887(11) 0.56236(13) 0.0308(5) Uani 1 1 d . . . . .
H5A H 0.804945 0.808705 0.541965 0.046 Uiso 1 1 calc R U . . .
H5B H 0.887787 0.832810 0.585888 0.046 Uiso 1 1 calc R U . . .
H5C H 0.864488 0.768590 0.600478 0.046 Uiso 1 1 calc R U . . .
N6 N 0.70091(11) 0.53528(8) 0.32374(10) 0.0240(4) Uani 1 1 d . . . . .
C6 C 0.66977(12) 0.64551(10) 0.46646(12) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.54720(12) 0.60186(11) 0.40252(13) 0.0293(5) Uani 1 1 d . . . . .
C8 C 0.55061(16) 0.62669(13) 0.32600(15) 0.0429(6) Uani 1 1 d . . . . .
H8A H 0.541792 0.668104 0.325579 0.064 Uiso 1 1 calc R U . . .
H8B H 0.511018 0.608697 0.285077 0.064 Uiso 1 1 calc R U . . .
H8C H 0.601194 0.619142 0.318457 0.064 Uiso 1 1 calc R U . . .
C9 C 0.56722(15) 0.53779(11) 0.40819(15) 0.0370(6) Uani 1 1 d . . . . .
H9A H 0.621752 0.532907 0.411627 0.056 Uiso 1 1 calc R U . . .
H9B H 0.536338 0.517950 0.363014 0.056 Uiso 1 1 calc R U . . .
H9C H 0.556349 0.521653 0.453541 0.056 Uiso 1 1 calc R U . . .
C10 C 0.46762(15) 0.60931(13) 0.41241(19) 0.0480(7) Uani 1 1 d . . . . .
H10A H 0.467774 0.598207 0.464038 0.072 Uiso 1 1 calc R U . . .
H10B H 0.431468 0.585080 0.375776 0.072 Uiso 1 1 calc R U . . .
H10C H 0.452058 0.649483 0.403812 0.072 Uiso 1 1 calc R U . . .
C11 C 0.80195(12) 0.62000(9) 0.67005(12) 0.0233(4) Uani 1 1 d . . . . .
C12 C 0.88245(12) 0.61602(9) 0.69182(12) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.91598(14) 0.57107(11) 0.73890(14) 0.0325(5) Uani 1 1 d . . . . .
H13 H 0.970257 0.567824 0.754550 0.039 Uiso 1 1 calc R U . . .
C14 C 0.87205(15) 0.53101(11) 0.76344(17) 0.0418(6) Uani 1 1 d . . . . .
H14 H 0.896068 0.501481 0.797290 0.050 Uiso 1 1 calc R U . . .
C15 C 0.79327(15) 0.53403(11) 0.73866(16) 0.0390(6) Uani 1 1 d . . . . .
H15 H 0.763449 0.505501 0.754274 0.047 Uiso 1 1 calc R U . . .
C16 C 0.75627(13) 0.57810(10) 0.69111(14) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.66938(14) 0.57627(11) 0.66322(15) 0.0354(6) Uani 1 1 d . . . . .
H17 H 0.651386 0.612922 0.635943 0.043 Uiso 1 1 calc R U . . .
C18 C 0.63062(16) 0.56993(13) 0.72775(18) 0.0462(7) Uani 1 1 d . . . . .
H18A H 0.642817 0.532260 0.751542 0.069 Uiso 1 1 calc R U . . .
H18B H 0.574966 0.573582 0.707113 0.069 Uiso 1 1 calc R U . . .
H18C H 0.649396 0.599912 0.765699 0.069 Uiso 1 1 calc R U . . .
C19 C 0.64602(16) 0.52713(13) 0.60657(17) 0.0479(7) Uani 1 1 d . . . . .
H19A H 0.669847 0.532429 0.565023 0.072 Uiso 1 1 calc R U . . .
H19B H 0.590119 0.526716 0.586118 0.072 Uiso 1 1 calc R U . . .
H19C H 0.663095 0.490719 0.632214 0.072 Uiso 1 1 calc R U . . .
C20 C 0.93337(12) 0.65992(10) 0.66859(12) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.903163 0.677934 0.620128 0.030 Uiso 1 1 calc R U . . .
C21 C 0.95669(14) 0.70753(11) 0.72834(13) 0.0326(5) Uani 1 1 d . . . . .
H21A H 0.910611 0.726509 0.734639 0.049 Uiso 1 1 calc R U . . .
H21B H 0.988873 0.735587 0.711658 0.049 Uiso 1 1 calc R U . . .
H21C H 0.985476 0.690856 0.776841 0.049 Uiso 1 1 calc R U . . .
C22 C 1.00519(13) 0.63253(12) 0.65403(14) 0.0359(6) Uani 1 1 d . . . . .
H22A H 1.039244 0.619043 0.702137 0.054 Uiso 1 1 calc R U . . .
H22B H 1.032093 0.660994 0.631468 0.054 Uiso 1 1 calc R U . . .
H22C H 0.989999 0.600114 0.619200 0.054 Uiso 1 1 calc R U . . .
C23 C 0.72471(11) 0.70499(9) 0.65730(12) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.71472(12) 0.70462(9) 0.73449(12) 0.0233(4) Uani 1 1 d . . . . .
C25 C 0.64434(12) 0.71878(10) 0.74740(13) 0.0262(5) Uani 1 1 d . . . . .
H25 H 0.601807 0.728029 0.705756 0.031 Uiso 1 1 calc R U . . .
C26 C 0.63617(13) 0.71942(10) 0.82030(13) 0.0286(5) Uani 1 1 d . . . . .
H26 H 0.587671 0.728519 0.827755 0.034 Uiso 1 1 calc R U . . .
C27 C 0.69739(13) 0.70703(11) 0.88307(13) 0.0297(5) Uani 1 1 d . . . . .
C28 C 0.76643(13) 0.69102(11) 0.86928(13) 0.0299(5) Uani 1 1 d . . . . .
H28 H 0.808503 0.680738 0.910851 0.036 Uiso 1 1 calc R U . . .
C29 C 0.77528(13) 0.68971(10) 0.79667(13) 0.0279(5) Uani 1 1 d . . . . .
H29 H 0.823051 0.678554 0.789111 0.033 Uiso 1 1 calc R U . . .
C30 C 0.68765(14) 0.71014(11) 0.96340(13) 0.0330(5) Uani 1 1 d . . . . .
C31 C 0.64878(16) 0.76671(12) 0.97313(15) 0.0392(6) Uani 1 1 d . . . . .
H31A H 0.679192 0.798722 0.962427 0.059 Uiso 1 1 calc R U . . .
H31B H 0.644958 0.769742 1.025330 0.059 Uiso 1 1 calc R U . . .
H31C H 0.597305 0.767881 0.937855 0.059 Uiso 1 1 calc R U . . .
C32 C 0.63819(18) 0.65914(12) 0.97385(16) 0.0433(6) Uani 1 1 d . . . . .
H32A H 0.589104 0.660228 0.934614 0.065 Uiso 1 1 calc R U . . .
H32B H 0.628942 0.661259 1.024049 0.065 Uiso 1 1 calc R U . . .
H32C H 0.664929 0.623359 0.969550 0.065 Uiso 1 1 calc R U . . .
C33 C 0.76494(16) 0.70923(15) 1.02379(15) 0.0474(7) Uani 1 1 d . . . . .
H33A H 0.790510 0.672540 1.021697 0.071 Uiso 1 1 calc R U . . .
H33B H 0.756661 0.714084 1.074107 0.071 Uiso 1 1 calc R U . . .
H33C H 0.797151 0.740496 1.014240 0.071 Uiso 1 1 calc R U . . .
C34 C 0.64728(12) 0.79215(9) 0.61367(11) 0.0205(4) Uani 1 1 d . . . . .
C35 C 0.56797(12) 0.79559(9) 0.57967(11) 0.0225(4) Uani 1 1 d . . . . .
C36 C 0.52763(13) 0.84156(10) 0.59825(13) 0.0289(5) Uani 1 1 d . . . . .
H36 H 0.473991 0.844355 0.575497 0.035 Uiso 1 1 calc R U . . .
C37 C 0.56390(14) 0.88323(10) 0.64908(14) 0.0322(5) Uani 1 1 d . . . . .
H37 H 0.535376 0.914037 0.661603 0.039 Uiso 1 1 calc R U . . .
C38 C 0.64170(14) 0.87958(10) 0.68131(13) 0.0294(5) Uani 1 1 d . . . . .
H38 H 0.666431 0.908621 0.715618 0.035 Uiso 1 1 calc R U . . .
C39 C 0.68536(12) 0.83478(9) 0.66532(12) 0.0234(4) Uani 1 1 d . . . . .
C40 C 0.77008(13) 0.83463(10) 0.70767(13) 0.0285(5) Uani 1 1 d . . . . .
H40 H 0.793921 0.799173 0.693594 0.034 Uiso 1 1 calc R U . . .
C41 C 0.81173(14) 0.88675(11) 0.68711(14) 0.0327(5) Uani 1 1 d . . . . .
H41A H 0.804027 0.887910 0.632056 0.049 Uiso 1 1 calc R U . . .
H41B H 0.866651 0.883889 0.712593 0.049 Uiso 1 1 calc R U . . .
H41C H 0.791141 0.921787 0.703519 0.049 Uiso 1 1 calc R U . . .
C42 C 0.78144(15) 0.83454(12) 0.79388(13) 0.0384(6) Uani 1 1 d . . . . .
H42A H 0.767202 0.872037 0.809853 0.058 Uiso 1 1 calc R U . . .
H42B H 0.835328 0.826631 0.819714 0.058 Uiso 1 1 calc R U . . .
H42C H 0.749043 0.804892 0.807081 0.058 Uiso 1 1 calc R U . . .
C43 C 0.52186(12) 0.74993(10) 0.52698(12) 0.0277(5) Uani 1 1 d . . . . .
H43 H 0.558675 0.723470 0.512168 0.033 Uiso 1 1 calc R U . . .
C44 C 0.47364(15) 0.71476(12) 0.56777(15) 0.0386(6) Uani 1 1 d . . . . .
H44A H 0.507659 0.694209 0.610507 0.058 Uiso 1 1 calc R U . . .
H44B H 0.442262 0.687176 0.532248 0.058 Uiso 1 1 calc R U . . .
H44C H 0.440203 0.740438 0.586618 0.058 Uiso 1 1 calc R U . . .
C45 C 0.47118(14) 0.77735(13) 0.45483(14) 0.0383(6) Uani 1 1 d . . . . .
H45A H 0.432648 0.801750 0.467847 0.057 Uiso 1 1 calc R U . . .
H45B H 0.445476 0.747287 0.419721 0.057 Uiso 1 1 calc R U . . .
H45C H 0.502942 0.800583 0.430693 0.057 Uiso 1 1 calc R U . . .
C46 C 0.82622(12) 0.65320(9) 0.31213(11) 0.0235(4) Uani 1 1 d . . . . .
C47 C 0.90296(13) 0.63700(10) 0.32287(12) 0.0271(5) Uani 1 1 d . . . . .
C48 C 0.94927(14) 0.67177(11) 0.29164(13) 0.0321(5) Uani 1 1 d . . . . .
H48 H 1.001224 0.661360 0.297514 0.039 Uiso 1 1 calc R U . . .
C49 C 0.92079(15) 0.72076(11) 0.25258(14) 0.0350(5) Uani 1 1 d . . . . .
H49 H 0.952701 0.743307 0.230526 0.042 Uiso 1 1 calc R U . . .
C50 C 0.84580(14) 0.73749(11) 0.24517(13) 0.0309(5) Uani 1 1 d . . . . .
H50 H 0.827465 0.772142 0.219413 0.037 Uiso 1 1 calc R U . . .
C51 C 0.79694(13) 0.70466(10) 0.27462(11) 0.0260(5) Uani 1 1 d . . . . .
C52 C 0.71493(14) 0.72389(10) 0.26641(12) 0.0278(5) Uani 1 1 d . . . . .
H52 H 0.702432 0.714354 0.314911 0.033 Uiso 1 1 calc R U . . .
C53 C 0.65731(14) 0.69227(11) 0.20262(14) 0.0345(5) Uani 1 1 d . . . . .
H53A H 0.666845 0.701798 0.153884 0.052 Uiso 1 1 calc R U . . .
H53B H 0.605150 0.703854 0.201843 0.052 Uiso 1 1 calc R U . . .
H53C H 0.663006 0.650900 0.211223 0.052 Uiso 1 1 calc R U . . .
C54 C 0.70277(16) 0.78833(11) 0.25350(15) 0.0382(6) Uani 1 1 d . . . . .
H54A H 0.741409 0.809215 0.292199 0.057 Uiso 1 1 calc R U . . .
H54B H 0.651474 0.798746 0.256961 0.057 Uiso 1 1 calc R U . . .
H54C H 0.707656 0.798302 0.203057 0.057 Uiso 1 1 calc R U . . .
C55 C 0.93818(14) 0.58448(10) 0.36785(13) 0.0303(5) Uani 1 1 d . . . . .
H55 H 0.895629 0.560696 0.376836 0.036 Uiso 1 1 calc R U . . .
C56 C 0.98979(15) 0.60294(12) 0.44508(14) 0.0382(6) Uani 1 1 d . . . . .
H56A H 1.034084 0.623926 0.437875 0.057 Uiso 1 1 calc R U . . .
H56B H 1.007527 0.568984 0.476379 0.057 Uiso 1 1 calc R U . . .
H56C H 0.960815 0.627726 0.470461 0.057 Uiso 1 1 calc R U . . .
C57 C 0.98315(16) 0.54743(12) 0.32586(17) 0.0413(6) Uani 1 1 d . . . . .
H57A H 0.950561 0.538351 0.275053 0.062 Uiso 1 1 calc R U . . .
H57B H 0.999060 0.511860 0.354161 0.062 Uiso 1 1 calc R U . . .
H57C H 1.028605 0.568367 0.321510 0.062 Uiso 1 1 calc R U . . .
C58 C 0.74871(13) 0.56391(9) 0.29840(12) 0.0232(4) Uani 1 1 d . . . . .
C59 C 0.78103(13) 0.54483(10) 0.23463(12) 0.0256(4) Uani 1 1 d . . . . .
C60 C 0.79043(14) 0.58057(10) 0.17692(12) 0.0295(5) Uani 1 1 d . . . . .
H60 H 0.778059 0.620060 0.177561 0.035 Uiso 1 1 calc R U . . .
C61 C 0.81771(15) 0.55913(11) 0.11839(13) 0.0318(5) Uani 1 1 d . . . . .
H61 H 0.824163 0.584603 0.080170 0.038 Uiso 1 1 calc R U . . .
C62 C 0.83580(14) 0.50172(11) 0.11403(13) 0.0303(5) Uani 1 1 d . . . . .
C63 C 0.82628(14) 0.46601(10) 0.17215(13) 0.0311(5) Uani 1 1 d . . . . .
H63 H 0.838349 0.426479 0.171248 0.037 Uiso 1 1 calc R U . . .
C64 C 0.79960(13) 0.48710(10) 0.23105(13) 0.0279(5) Uani 1 1 d . . . . .
H64 H 0.793870 0.461753 0.269686 0.034 Uiso 1 1 calc R U . . .
C65 C 0.86087(15) 0.47686(11) 0.04719(14) 0.0350(5) Uani 1 1 d . . . . .
C66 C 0.8788(2) 0.52294(14) -0.00414(18) 0.0571(8) Uani 1 1 d . . . . .
H66A H 0.896709 0.504931 -0.044496 0.086 Uiso 1 1 calc R U . . .
H66B H 0.918746 0.548339 0.025707 0.086 Uiso 1 1 calc R U . . .
H66C H 0.832339 0.545226 -0.026711 0.086 Uiso 1 1 calc R U . . .
C67 C 0.93338(17) 0.43952(15) 0.07592(17) 0.0498(7) Uani 1 1 d . . . . .
H67A H 0.922853 0.408564 0.107777 0.075 Uiso 1 1 calc R U . . .
H67B H 0.975544 0.463188 0.105726 0.075 Uiso 1 1 calc R U . . .
H67C H 0.947727 0.423131 0.032476 0.075 Uiso 1 1 calc R U . . .
C68 C 0.79664(17) 0.43865(14) 0.00156(16) 0.0468(7) Uani 1 1 d . . . . .
H68A H 0.786482 0.408147 0.034261 0.070 Uiso 1 1 calc R U . . .
H68B H 0.811988 0.421662 -0.040986 0.070 Uiso 1 1 calc R U . . .
H68C H 0.750140 0.461550 -0.017958 0.070 Uiso 1 1 calc R U . . .
C69 C 0.66239(12) 0.48415(10) 0.29227(12) 0.0243(4) Uani 1 1 d . . . . .
C70 C 0.67074(13) 0.43612(10) 0.34054(13) 0.0263(5) Uani 1 1 d . . . . .
C71 C 0.62825(14) 0.38697(10) 0.31504(14) 0.0332(5) Uani 1 1 d . . . . .
H71 H 0.634423 0.354538 0.347443 0.040 Uiso 1 1 calc R U . . .
C72 C 0.57725(15) 0.38419(12) 0.24363(15) 0.0387(6) Uani 1 1 d . . . . .
H72 H 0.548776 0.350243 0.226964 0.046 Uiso 1 1 calc R U . . .
C73 C 0.56837(14) 0.43142(11) 0.19704(14) 0.0356(6) Uani 1 1 d . . . . .
H73 H 0.533089 0.429514 0.148092 0.043 Uiso 1 1 calc R U . . .
C74 C 0.60933(13) 0.48190(10) 0.21919(13) 0.0296(5) Uani 1 1 d . . . . .
C75 C 0.59257(16) 0.53097(12) 0.16315(14) 0.0394(6) Uani 1 1 d . . . . .
H75 H 0.623516 0.564818 0.187284 0.047 Uiso 1 1 calc R U . . .
C76 C 0.61458(18) 0.51626(13) 0.09030(15) 0.0466(7) Uani 1 1 d . . . . .
H76A H 0.668136 0.503636 0.103215 0.070 Uiso 1 1 calc R U . . .
H76B H 0.608306 0.550226 0.057777 0.070 Uiso 1 1 calc R U . . .
H76C H 0.581369 0.485501 0.063328 0.070 Uiso 1 1 calc R U . . .
C77 C 0.5070(2) 0.54774(15) 0.14213(19) 0.0600(9) Uani 1 1 d . . . . .
H77A H 0.476256 0.516910 0.112416 0.090 Uiso 1 1 calc R U . . .
H77B H 0.499323 0.583029 0.112059 0.090 Uiso 1 1 calc R U . . .
H77C H 0.491185 0.553928 0.188573 0.090 Uiso 1 1 calc R U . . .
C78 C 0.72475(14) 0.43738(10) 0.41996(13) 0.0302(5) Uani 1 1 d . . . . .
H78 H 0.730148 0.478437 0.436019 0.036 Uiso 1 1 calc R U . . .
C79 C 0.69497(17) 0.40553(12) 0.47856(15) 0.0411(6) Uani 1 1 d . . . . .
H79A H 0.642126 0.417411 0.474343 0.062 Uiso 1 1 calc R U . . .
H79B H 0.727320 0.414423 0.529531 0.062 Uiso 1 1 calc R U . . .
H79C H 0.696266 0.364223 0.469564 0.062 Uiso 1 1 calc R U . . .
C80 C 0.80440(16) 0.41640(15) 0.42197(16) 0.0496(7) Uani 1 1 d . . . . .
H80A H 0.801219 0.377249 0.402104 0.074 Uiso 1 1 calc R U . . .
H80B H 0.836840 0.416874 0.474399 0.074 Uiso 1 1 calc R U . . .
H80C H 0.826637 0.441512 0.390708 0.074 Uiso 1 1 calc R U . . .
Br2A Br 0.8395(9) 0.5600(4) 0.5060(5) 0.0379(16) Uani 0.147(10) 1 d D . 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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N4 Si1 C6 122.90(9) . . ?
N4 Si1 C1 149.31(9) . . ?
C6 Si1 C1 87.19(9) . . ?
N4 Si1 N3 67.79(8) . . ?
C6 Si1 N3 101.57(9) . . ?
C1 Si1 N3 102.91(8) . . ?
N4 Si1 Br1 93.32(6) . . ?
C6 Si1 Br1 93.30(7) . . ?
C1 Si1 Br1 90.53(6) . . ?
N3 Si1 Br1 160.31(6) . . ?
N4 Si1 C23 34.45(8) . . ?
C6 Si1 C23 114.72(9) . . ?
C1 Si1 C23 131.53(8) . . ?
N3 Si1 C23 33.43(7) . . ?
Br1 Si1 C23 127.74(6) . . ?
N4 Si1 Si2 163.20(6) . . ?
C6 Si1 Si2 44.25(7) . . ?
C1 Si1 Si2 43.45(6) . . ?
N3 Si1 Si2 101.73(6) . . ?
Br1 Si1 Si2 97.92(2) . . ?
C23 Si1 Si2 133.26(6) . . ?
C1 N1 C2 124.01(18) . . ?
N1 C1 Si2 124.81(16) . . ?
N1 C1 Si1 141.89(17) . . ?
Si2 C1 Si1 92.84(9) . . ?
N5 Si2 C1 114.13(9) . . ?
N5 Si2 C6 137.71(9) . . ?
C1 Si2 C6 86.45(9) . . ?
N5 Si2 Br2 108.71(7) . . ?
C1 Si2 Br2 101.78(8) . . ?
C6 Si2 Br2 101.91(8) . . ?
N5 Si2 Br2A 102.3(4) . . ?
C1 Si2 Br2A 99.4(3) . . ?
C6 Si2 Br2A 110.5(4) . . ?
N5 Si2 Si1 146.86(7) . . ?
C1 Si2 Si1 43.71(6) . . ?
C6 Si2 Si1 43.25(7) . . ?
Br2 Si2 Si1 101.13(4) . . ?
Br2A Si2 Si1 105.5(3) . . ?
C6 N2 C7 124.2(2) . . ?
N1 C2 C5 115.56(18) . . ?
N1 C2 C3 105.90(19) . . ?
C5 C2 C3 110.2(2) . . ?
N1 C2 C4 105.02(19) . . ?
C5 C2 C4 110.1(2) . . ?
C3 C2 C4 109.8(2) . . ?
C23 N3 C11 121.24(18) . . ?
C23 N3 Si1 87.95(13) . . ?
C11 N3 Si1 147.65(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 N4 C34 123.73(17) . . ?
C23 N4 Si1 96.30(13) . . ?
C34 N4 Si1 139.66(14) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C58 N5 C46 120.21(17) . . ?
C58 N5 Si2 119.50(14) . . ?
C46 N5 Si2 119.20(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C58 N6 C69 126.74(18) . . ?
N2 C6 Si1 120.20(18) . . ?
N2 C6 Si2 147.03(19) . . ?
Si1 C6 Si2 92.50(10) . . ?
N2 C7 C10 106.9(2) . . ?
N2 C7 C8 108.38(19) . . ?
C10 C7 C8 110.1(2) . . ?
N2 C7 C9 111.49(19) . . ?
C10 C7 C9 108.6(2) . . ?
C8 C7 C9 111.2(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.4(2) . . ?
C16 C11 N3 119.97(19) . . ?
C12 C11 N3 118.56(19) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C20 119.2(2) . . ?
C11 C12 C20 122.66(19) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 C17 117.8(2) . . ?
C11 C16 C17 124.3(2) . . ?
C16 C17 C19 108.6(2) . . ?
C16 C17 C18 113.2(2) . . ?
C19 C17 C18 110.5(2) . . ?
C16 C17 H17 108.1 . . ?
C19 C17 H17 108.1 . . ?
C18 C17 H17 108.1 . . ?
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 . . ?
C12 C20 C21 111.09(18) . . ?
C12 C20 C22 112.12(19) . . ?
C21 C20 C22 110.06(19) . . ?
C12 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C22 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 . . ?
N3 C23 N4 107.69(18) . . ?
N3 C23 C24 127.55(19) . . ?
N4 C23 C24 124.73(19) . . ?
N3 C23 Si1 58.62(11) . . ?
N4 C23 Si1 49.25(10) . . ?
C24 C23 Si1 172.02(15) . . ?
C29 C24 C25 118.2(2) . . ?
C29 C24 C23 120.68(19) . . ?
C25 C24 C23 121.13(19) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.6(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 117.3(2) . . ?
C26 C27 C30 120.6(2) . . ?
C28 C27 C30 122.1(2) . . ?
C29 C28 C27 121.7(2) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C33 C30 C31 106.7(2) . . ?
C33 C30 C27 111.8(2) . . ?
C31 C30 C27 109.3(2) . . ?
C33 C30 C32 110.5(2) . . ?
C31 C30 C32 110.6(2) . . ?
C27 C30 C32 107.9(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 120.63(19) . . ?
C35 C34 N4 119.36(18) . . ?
C39 C34 N4 119.76(18) . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 C43 117.37(19) . . ?
C34 C35 C43 123.96(19) . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 117.9(2) . . ?
C38 C39 C40 116.6(2) . . ?
C34 C39 C40 125.4(2) . . ?
C39 C40 C41 111.69(19) . . ?
C39 C40 C42 111.00(19) . . ?
C41 C40 C42 108.5(2) . . ?
C39 C40 H40 108.5 . . ?
C41 C40 H40 108.5 . . ?
C42 C40 H40 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C45 110.5(2) . . ?
C35 C43 C44 110.66(18) . . ?
C45 C43 C44 110.9(2) . . ?
C35 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 121.6(2) . . ?
C47 C46 N5 119.98(19) . . ?
C51 C46 N5 118.38(19) . . ?
C48 C47 C46 118.0(2) . . ?
C48 C47 C55 118.7(2) . . ?
C46 C47 C55 123.3(2) . . ?
C49 C48 C47 121.0(2) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C51 121.3(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 117.6(2) . . ?
C50 C51 C52 120.6(2) . . ?
C46 C51 C52 121.8(2) . . ?
C51 C52 C53 112.25(19) . . ?
C51 C52 C54 113.7(2) . . ?
C53 C52 C54 108.5(2) . . ?
C51 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C56 109.6(2) . . ?
C47 C55 C57 112.7(2) . . ?
C56 C55 C57 110.4(2) . . ?
C47 C55 H55 108.0 . . ?
C56 C55 H55 108.0 . . ?
C57 C55 H55 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 N5 114.99(18) . . ?
N6 C58 C59 124.84(19) . . ?
N5 C58 C59 120.10(19) . . ?
C60 C59 C64 117.5(2) . . ?
C60 C59 C58 124.3(2) . . ?
C64 C59 C58 118.1(2) . . ?
C61 C60 C59 120.8(2) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 122.1(2) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 116.9(2) . . ?
C61 C62 C65 122.6(2) . . ?
C63 C62 C65 120.5(2) . . ?
C64 C63 C62 121.4(2) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C59 121.3(2) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C66 C65 C68 109.6(2) . . ?
C66 C65 C62 112.7(2) . . ?
C68 C65 C62 108.2(2) . . ?
C66 C65 C67 107.7(2) . . ?
C68 C65 C67 108.0(2) . . ?
C62 C65 C67 110.6(2) . . ?
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 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 119.4(2) . . ?
C70 C69 N6 117.14(19) . . ?
C74 C69 N6 123.0(2) . . ?
C71 C70 C69 119.4(2) . . ?
C71 C70 C78 119.5(2) . . ?
C69 C70 C78 121.1(2) . . ?
C72 C71 C70 121.5(2) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C73 C72 C71 118.9(2) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 C74 122.3(2) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C69 118.4(2) . . ?
C73 C74 C75 116.8(2) . . ?
C69 C74 C75 124.8(2) . . ?
C74 C75 C76 111.7(2) . . ?
C74 C75 C77 111.3(3) . . ?
C76 C75 C77 108.8(2) . . ?
C74 C75 H75 108.3 . . ?
C76 C75 H75 108.3 . . ?
C77 C75 H75 108.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C78 C70 112.3(2) . . ?
C80 C78 C79 110.1(2) . . ?
C70 C78 C79 114.0(2) . . ?
C80 C78 H78 106.7 . . ?
C70 C78 H78 106.7 . . ?
C79 C78 H78 106.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
Br1 Si1 2.3808(6) . ?
Si1 N4 1.8243(18) . ?
Si1 C6 1.917(2) . ?
Si1 C1 1.934(2) . ?
Si1 N3 2.0449(18) . ?
Si1 C23 2.394(2) . ?
Si1 Si2 2.7955(8) . ?
N1 C1 1.262(3) . ?
N1 C2 1.489(3) . ?
C1 Si2 1.925(2) . ?
Br2 Si2 2.2277(15) . ?
Si2 N5 1.7738(18) . ?
Si2 C6 1.953(2) . ?
Si2 Br2A 2.385(8) . ?
N2 C6 1.277(3) . ?
N2 C7 1.477(3) . ?
C2 C5 1.517(3) . ?
C2 C3 1.524(4) . ?
C2 C4 1.524(3) . ?
N3 C23 1.319(3) . ?
N3 C11 1.438(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C23 1.362(3) . ?
N4 C34 1.448(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C58 1.416(3) . ?
N5 C46 1.454(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C58 1.278(3) . ?
N6 C69 1.424(3) . ?
C7 C10 1.512(3) . ?
C7 C8 1.534(4) . ?
C7 C9 1.536(4) . ?
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 C16 1.402(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.389(3) . ?
C12 C20 1.516(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.518(3) . ?
C17 C19 1.528(4) . ?
C17 C18 1.538(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 C21 1.537(3) . ?
C20 C22 1.538(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 C24 1.474(3) . ?
C24 C29 1.394(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 C30 1.531(3) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C33 1.531(4) . ?
C30 C31 1.531(4) . ?
C30 C32 1.534(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.405(3) . ?
C34 C39 1.417(3) . ?
C35 C36 1.393(3) . ?
C35 C43 1.526(3) . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.520(3) . ?
C40 C41 1.533(3) . ?
C40 C42 1.536(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.529(3) . ?
C43 C44 1.534(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.398(3) . ?
C47 C55 1.518(3) . ?
C48 C49 1.373(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.521(3) . ?
C52 C53 1.529(3) . ?
C52 C54 1.530(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.530(3) . ?
C55 C57 1.532(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.510(3) . ?
C59 C60 1.393(3) . ?
C59 C64 1.396(3) . ?
C60 C61 1.391(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.400(3) . ?
C62 C65 1.532(3) . ?
C63 C64 1.388(3) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.521(4) . ?
C65 C68 1.523(4) . ?
C65 C67 1.545(4) . ?
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 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.411(3) . ?
C69 C74 1.421(3) . ?
C70 C71 1.390(3) . ?
C70 C78 1.516(3) . ?
C71 C72 1.382(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.377(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.513(4) . ?
C75 C76 1.533(4) . ?
C75 C77 1.543(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C80 1.516(4) . ?
C78 C79 1.521(3) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
