#------------------------------------------------------------------------------
#$Date: 2022-02-08 00:56:02 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129679.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_7129679
loop_
_publ_author_name
'Lips, Felicitas'
'Helmer, Joschua'
'Pakkanen, Olli J.'
'Gendy, Chris'
'Hepp, Alexander'
'Tuononen, Heikki M.'
_publ_section_title
;
 Tetracyclic silaheterocycle formed through a pericyclic reaction cascade
 including a two-fold intramolecular C--C bond activation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00298A
_journal_year                    2022
_chemical_formula_sum            'C45 H78 Br N3 Si6'
_chemical_formula_weight         909.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-26 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.158(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.0170(13)
_cell_length_b                   13.5024(4)
_cell_length_c                   20.2693(7)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.56
_cell_volume                     10475.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.619
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.370
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0541
_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)+(0.0844P)²+8.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8618
_reflns_number_total             11861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00298a3.cif
_cod_data_source_block           jh010621m1_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129679
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.61039(2) 0.49003(2) 0.72348(2) 0.04769(12) Uani 1 1 d . . . . .
Si1 Si 0.63602(2) 0.59366(5) 0.67550(4) 0.02818(17) Uani 1 1 d . . . . .
Si2 Si 0.61690(2) 0.75343(5) 0.65620(4) 0.02974(17) Uani 1 1 d . . . . .
Si3 Si 0.59903(2) 0.65775(5) 0.56215(4) 0.02870(17) Uani 1 1 d . . . . .
Si4 Si 0.70922(2) 0.60315(6) 0.68690(4) 0.03217(18) Uani 1 1 d . . . . .
Si5 Si 0.60829(2) 0.97751(6) 0.63976(5) 0.03431(18) Uani 1 1 d . . . . .
Si6 Si 0.57008(2) 0.52054(6) 0.42882(5) 0.0378(2) Uani 1 1 d . . . . .
N1 N 0.67790(6) 0.54782(16) 0.70939(12) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.61409(6) 0.86720(16) 0.69049(13) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.57661(6) 0.63938(16) 0.46852(12) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.68925(7) 0.4589(2) 0.75480(17) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.68318(8) 0.3658(2) 0.72130(19) 0.0410(7) Uani 1 1 d . . . . .
C3 C 0.69455(9) 0.2828(3) 0.7671(2) 0.0527(9) Uani 1 1 d . . . . .
H3 H 0.690299 0.218864 0.745160 0.063 Uiso 1 1 calc R U . . .
C4 C 0.71145(10) 0.2906(3) 0.8418(2) 0.0625(11) Uani 1 1 d . . . . .
H4 H 0.719098 0.232785 0.871704 0.075 Uiso 1 1 calc R U . . .
C5 C 0.71750(9) 0.3825(3) 0.8742(2) 0.0574(10) Uani 1 1 d . . . . .
H5 H 0.729546 0.387448 0.926763 0.069 Uiso 1 1 calc R U . . .
C6 C 0.70643(8) 0.4685(3) 0.83217(18) 0.0461(8) Uani 1 1 d . . . . .
C7 C 0.66522(9) 0.3517(2) 0.6383(2) 0.0460(8) Uani 1 1 d . . . . .
H7 H 0.658472 0.418751 0.615151 0.055 Uiso 1 1 calc R U . . .
C8 C 0.68922(11) 0.3051(3) 0.6103(2) 0.0643(10) Uani 1 1 d . . . . .
H8A H 0.710639 0.344467 0.627272 0.096 Uiso 1 1 calc R U . . .
H8B H 0.677315 0.303334 0.555962 0.096 Uiso 1 1 calc R U . . .
H8C H 0.695156 0.237482 0.629586 0.096 Uiso 1 1 calc R U . . .
C9 C 0.63184(10) 0.2906(3) 0.6121(2) 0.0615(10) Uani 1 1 d . . . . .
H9A H 0.637758 0.222874 0.631070 0.092 Uiso 1 1 calc R U . . .
H9B H 0.619757 0.289305 0.557776 0.092 Uiso 1 1 calc R U . . .
H9C H 0.616569 0.320505 0.630618 0.092 Uiso 1 1 calc R U . . .
C10 C 0.71223(10) 0.5676(3) 0.87082(18) 0.0549(9) Uani 1 1 d . . . . .
H10 H 0.705560 0.620104 0.831929 0.066 Uiso 1 1 calc R U . . .
C11 C 0.74986(13) 0.5851(5) 0.9261(3) 0.1005(17) Uani 1 1 d . . . . .
H11A H 0.755970 0.542775 0.969592 0.151 Uiso 1 1 calc R U . . .
H11B H 0.753047 0.654730 0.941438 0.151 Uiso 1 1 calc R U . . .
H11C H 0.764992 0.569145 0.903266 0.151 Uiso 1 1 calc R U . . .
C12 C 0.68826(15) 0.5787(4) 0.9074(3) 0.0887(15) Uani 1 1 d . . . . .
H12A H 0.692045 0.523121 0.941369 0.133 Uiso 1 1 calc R U . . .
H12B H 0.663853 0.579027 0.869195 0.133 Uiso 1 1 calc R U . . .
H12C H 0.693523 0.641019 0.935211 0.133 Uiso 1 1 calc R U . . .
C13 C 0.69694(9) 0.5896(3) 0.58707(18) 0.0470(8) Uani 1 1 d . . . . .
H13A H 0.696223 0.519113 0.574814 0.071 Uiso 1 1 calc R U . . .
H13B H 0.714240 0.623298 0.576159 0.071 Uiso 1 1 calc R U . . .
H13C H 0.673872 0.619075 0.557431 0.071 Uiso 1 1 calc R U . . .
C14 C 0.71470(9) 0.7372(2) 0.7104(2) 0.0481(8) Uani 1 1 d . . . . .
H14A H 0.692278 0.771132 0.682994 0.072 Uiso 1 1 calc R U . . .
H14B H 0.731970 0.765593 0.696893 0.072 Uiso 1 1 calc R U . . .
H14C H 0.722750 0.745410 0.763789 0.072 Uiso 1 1 calc R U . . .
C15 C 0.75154(8) 0.5388(3) 0.7396(2) 0.0497(8) Uani 1 1 d . . . . .
H15A H 0.759095 0.545859 0.792827 0.075 Uiso 1 1 calc R U . . .
H15B H 0.769110 0.568112 0.727320 0.075 Uiso 1 1 calc R U . . .
H15C H 0.748799 0.468392 0.726349 0.075 Uiso 1 1 calc R U . . .
C16 C 0.61139(8) 0.8665(2) 0.75948(16) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.64053(8) 0.8935(2) 0.82583(17) 0.0417(7) Uani 1 1 d . . . . .
C18 C 0.63727(10) 0.8915(3) 0.89071(18) 0.0507(8) Uani 1 1 d . . . . .
H18 H 0.656735 0.909466 0.936076 0.061 Uiso 1 1 calc R U . . .
C19 C 0.60661(11) 0.8643(3) 0.8911(2) 0.0561(9) Uani 1 1 d . . . . .
H19 H 0.605018 0.863520 0.936314 0.067 Uiso 1 1 calc R U . . .
C20 C 0.57821(10) 0.8381(3) 0.82588(19) 0.0501(8) Uani 1 1 d . . . . .
H20 H 0.557069 0.819357 0.826515 0.060 Uiso 1 1 calc R U . . .
C21 C 0.57992(8) 0.8387(2) 0.75902(17) 0.0384(7) Uani 1 1 d . . . . .
C22 C 0.67532(8) 0.9218(3) 0.82930(18) 0.0471(8) Uani 1 1 d . . . . .
H22 H 0.671970 0.926516 0.777225 0.057 Uiso 1 1 calc R U . . .
C23 C 0.68889(10) 1.0200(3) 0.8661(2) 0.0613(10) Uani 1 1 d . . . . .
H23A H 0.672380 1.072329 0.837940 0.092 Uiso 1 1 calc R U . . .
H23B H 0.711613 1.033262 0.867697 0.092 Uiso 1 1 calc R U . . .
H23C H 0.691521 1.018321 0.916755 0.092 Uiso 1 1 calc R U . . .
C24 C 0.70212(10) 0.8406(3) 0.8683(2) 0.0659(11) Uani 1 1 d . . . . .
H24A H 0.705210 0.832366 0.918938 0.099 Uiso 1 1 calc R U . . .
H24B H 0.724478 0.858989 0.869813 0.099 Uiso 1 1 calc R U . . .
H24C H 0.693891 0.778190 0.841082 0.099 Uiso 1 1 calc R U . . .
C25 C 0.54762(8) 0.8096(2) 0.68836(18) 0.0414(7) Uani 1 1 d . . . . .
H25 H 0.554445 0.807672 0.647362 0.050 Uiso 1 1 calc R U . . .
C26 C 0.53426(10) 0.7071(3) 0.6938(2) 0.0583(9) Uani 1 1 d . . . . .
H26A H 0.552820 0.658200 0.704814 0.088 Uiso 1 1 calc R U . . .
H26B H 0.514093 0.690400 0.646662 0.088 Uiso 1 1 calc R U . . .
H26C H 0.527263 0.706633 0.733571 0.088 Uiso 1 1 calc R U . . .
C27 C 0.51913(9) 0.8879(3) 0.6682(2) 0.0578(9) Uani 1 1 d . . . . .
H27A H 0.499301 0.870910 0.620581 0.087 Uiso 1 1 calc R U . . .
H27B H 0.528404 0.952719 0.664385 0.087 Uiso 1 1 calc R U . . .
H27C H 0.511373 0.890224 0.706764 0.087 Uiso 1 1 calc R U . . .
C28 C 0.64820(10) 1.0017(2) 0.6288(2) 0.0517(9) Uani 1 1 d . . . . .
H28A H 0.667695 1.017526 0.677163 0.078 Uiso 1 1 calc R U . . .
H28B H 0.643979 1.057658 0.594915 0.078 Uiso 1 1 calc R U . . .
H28C H 0.653974 0.942713 0.608385 0.078 Uiso 1 1 calc R U . . .
C29 C 0.59966(10) 1.0783(2) 0.6907(2) 0.0528(9) Uani 1 1 d . . . . .
H29A H 0.580383 1.059173 0.701168 0.079 Uiso 1 1 calc R U . . .
H29B H 0.593352 1.138637 0.660518 0.079 Uiso 1 1 calc R U . . .
H29C H 0.620677 1.090544 0.737436 0.079 Uiso 1 1 calc R U . . .
C30 C 0.57081(10) 0.9658(2) 0.54640(19) 0.0515(8) Uani 1 1 d . . . . .
H30A H 0.574880 0.910317 0.520110 0.077 Uiso 1 1 calc R U . . .
H30B H 0.568264 1.027121 0.518537 0.077 Uiso 1 1 calc R U . . .
H30C H 0.549442 0.953687 0.551073 0.077 Uiso 1 1 calc R U . . .
C31 C 0.56467(7) 0.72857(19) 0.42391(14) 0.0311(6) Uani 1 1 d . . . . .
C32 C 0.53029(8) 0.7615(2) 0.39983(16) 0.0371(6) Uani 1 1 d . . . . .
C33 C 0.52013(9) 0.8478(2) 0.35792(18) 0.0458(8) Uani 1 1 d . . . . .
H33 H 0.496890 0.871086 0.340871 0.055 Uiso 1 1 calc R U . . .
C34 C 0.54259(10) 0.9001(2) 0.34052(19) 0.0506(8) Uani 1 1 d . . . . .
H34 H 0.534993 0.959317 0.312324 0.061 Uiso 1 1 calc R U . . .
C35 C 0.57601(9) 0.8670(2) 0.36377(18) 0.0453(8) Uani 1 1 d . . . . .
H35 H 0.591455 0.903812 0.351403 0.054 Uiso 1 1 calc R U . . .
C36 C 0.58793(8) 0.7799(2) 0.40549(16) 0.0357(6) Uani 1 1 d . . . . .
C37 C 0.50424(8) 0.7099(2) 0.41885(19) 0.0451(8) Uani 1 1 d . . . . .
H37 H 0.514348 0.644149 0.440931 0.054 Uiso 1 1 calc R U . . .
C38 C 0.46955(10) 0.6909(4) 0.3516(2) 0.0731(12) Uani 1 1 d . . . . .
H38A H 0.458060 0.754262 0.331069 0.110 Uiso 1 1 calc R U . . .
H38B H 0.454626 0.651145 0.366123 0.110 Uiso 1 1 calc R U . . .
H38C H 0.473512 0.655165 0.314030 0.110 Uiso 1 1 calc R U . . .
C39 C 0.49892(10) 0.7673(3) 0.4762(2) 0.0610(10) Uani 1 1 d . . . . .
H39A H 0.521226 0.773340 0.521181 0.092 Uiso 1 1 calc R U . . .
H39B H 0.482030 0.732679 0.487899 0.092 Uiso 1 1 calc R U . . .
H39C H 0.490019 0.833487 0.456953 0.092 Uiso 1 1 calc R U . . .
C40 C 0.62434(8) 0.7444(2) 0.42602(18) 0.0415(7) Uani 1 1 d . . . . .
H40 H 0.628241 0.682918 0.456278 0.050 Uiso 1 1 calc R U . . .
C41 C 0.65199(9) 0.8186(3) 0.4735(2) 0.0576(9) Uani 1 1 d . . . . .
H41A H 0.648219 0.881225 0.446396 0.086 Uiso 1 1 calc R U . . .
H41B H 0.675192 0.792629 0.485030 0.086 Uiso 1 1 calc R U . . .
H41C H 0.650441 0.829988 0.519620 0.086 Uiso 1 1 calc R U . . .
C42 C 0.62795(11) 0.7162(3) 0.3570(2) 0.0651(11) Uani 1 1 d . . . . .
H42A H 0.609574 0.668826 0.327391 0.098 Uiso 1 1 calc R U . . .
H42B H 0.650885 0.685923 0.371769 0.098 Uiso 1 1 calc R U . . .
H42C H 0.625694 0.775649 0.327405 0.098 Uiso 1 1 calc R U . . .
C43 C 0.61199(9) 0.4660(2) 0.4414(2) 0.0499(8) Uani 1 1 d . . . . .
H43A H 0.620960 0.503926 0.412520 0.075 Uiso 1 1 calc R U . . .
H43B H 0.608173 0.397070 0.424295 0.075 Uiso 1 1 calc R U . . .
H43C H 0.628972 0.468052 0.493995 0.075 Uiso 1 1 calc R U . . .
C44 C 0.55115(10) 0.4417(3) 0.4761(2) 0.0609(10) Uani 1 1 d . . . . .
H44A H 0.565370 0.447347 0.529947 0.091 Uiso 1 1 calc R U . . .
H44B H 0.550822 0.372605 0.461081 0.091 Uiso 1 1 calc R U . . .
H44C H 0.527245 0.463502 0.462435 0.091 Uiso 1 1 calc R U . . .
C45 C 0.54071(12) 0.5315(3) 0.3289(2) 0.0709(12) Uani 1 1 d . . . . .
H45A H 0.517767 0.554935 0.321391 0.106 Uiso 1 1 calc R U . . .
H45B H 0.538171 0.466618 0.305270 0.106 Uiso 1 1 calc R U . . .
H45C H 0.550542 0.578730 0.306748 0.106 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'
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'
Br Br -0.2901 2.4595 '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
N1 Si1 Br1 103.46(8) . . ?
N1 Si1 Si2 129.67(8) . . ?
Br1 Si1 Si2 116.86(4) . . ?
N1 Si1 Si3 131.16(9) . . ?
Br1 Si1 Si3 114.51(4) . . ?
Si2 Si1 Si3 55.78(3) . . ?
N2 Si2 Si3 147.33(9) . . ?
N2 Si2 Si1 150.04(9) . . ?
Si3 Si2 Si1 62.28(3) . . ?
N3 Si3 Si2 150.46(8) . . ?
N3 Si3 Si1 147.38(8) . . ?
Si2 Si3 Si1 61.94(3) . . ?
N1 Si4 C13 111.60(13) . . ?
N1 Si4 C15 108.46(13) . . ?
C13 Si4 C15 107.32(17) . . ?
N1 Si4 C14 111.52(13) . . ?
C13 Si4 C14 108.43(17) . . ?
C15 Si4 C14 109.41(16) . . ?
N2 Si5 C29 107.94(14) . . ?
N2 Si5 C30 110.49(13) . . ?
C29 Si5 C30 109.38(17) . . ?
N2 Si5 C28 109.03(14) . . ?
C29 Si5 C28 111.73(17) . . ?
C30 Si5 C28 108.28(18) . . ?
N3 Si6 C45 108.45(15) . . ?
N3 Si6 C44 107.67(15) . . ?
C45 Si6 C44 111.9(2) . . ?
N3 Si6 C43 110.93(13) . . ?
C45 Si6 C43 108.61(19) . . ?
C44 Si6 C43 109.28(17) . . ?
C1 N1 Si1 122.44(17) . . ?
C1 N1 Si4 115.82(17) . . ?
Si1 N1 Si4 121.67(13) . . ?
C16 N2 Si2 115.80(17) . . ?
C16 N2 Si5 120.96(17) . . ?
Si2 N2 Si5 122.60(13) . . ?
C31 N3 Si3 115.53(17) . . ?
C31 N3 Si6 122.31(18) . . ?
Si3 N3 Si6 122.11(13) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 N1 119.1(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 122.0(4) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C10 119.5(3) . . ?
C1 C6 C10 122.6(3) . . ?
C2 C7 C8 112.3(3) . . ?
C2 C7 C9 112.2(3) . . ?
C8 C7 C9 109.7(3) . . ?
C11 C10 C6 113.0(4) . . ?
C11 C10 C12 110.9(4) . . ?
C6 C10 C12 110.5(3) . . ?
C21 C16 C17 120.9(3) . . ?
C21 C16 N2 119.8(3) . . ?
C17 C16 N2 119.4(3) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C22 119.1(3) . . ?
C16 C17 C22 122.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 119.9(3) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C25 118.9(3) . . ?
C16 C21 C25 122.6(3) . . ?
C23 C22 C17 113.4(3) . . ?
C23 C22 C24 110.3(3) . . ?
C17 C22 C24 109.9(3) . . ?
C26 C25 C21 112.3(3) . . ?
C26 C25 C27 111.4(3) . . ?
C21 C25 C27 110.5(3) . . ?
C36 C31 C32 121.3(3) . . ?
C36 C31 N3 118.9(2) . . ?
C32 C31 N3 119.8(2) . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 C37 118.6(3) . . ?
C31 C32 C37 123.6(3) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C36 121.3(3) . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 C40 123.3(3) . . ?
C35 C36 C40 118.8(3) . . ?
C39 C37 C32 110.7(3) . . ?
C39 C37 C38 110.4(3) . . ?
C32 C37 C38 112.9(3) . . ?
C36 C40 C41 112.4(3) . . ?
C36 C40 C42 110.8(3) . . ?
C41 C40 C42 111.6(3) . . ?
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 2.2580(8) . ?
Si1 N1 1.724(2) . ?
Si1 Si2 2.2780(10) . ?
Si1 Si3 2.2852(10) . ?
Si2 N2 1.713(2) . ?
Si2 Si3 2.1346(10) . ?
Si3 N3 1.709(2) . ?
Si4 N1 1.772(2) . ?
Si4 C13 1.853(3) . ?
Si4 C15 1.853(3) . ?
Si4 C14 1.859(3) . ?
Si5 N2 1.762(2) . ?
Si5 C29 1.845(3) . ?
Si5 C30 1.849(3) . ?
Si5 C28 1.859(3) . ?
Si6 N3 1.759(2) . ?
Si6 C45 1.840(4) . ?
Si6 C44 1.851(4) . ?
Si6 C43 1.854(3) . ?
N1 C1 1.455(3) . ?
N2 C16 1.455(4) . ?
N3 C31 1.452(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.509(5) . ?
C3 C4 1.352(6) . ?
C4 C5 1.372(6) . ?
C5 C6 1.390(5) . ?
C6 C10 1.513(5) . ?
C7 C8 1.523(5) . ?
C7 C9 1.526(5) . ?
C10 C11 1.509(6) . ?
C10 C12 1.528(6) . ?
C16 C21 1.400(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.385(4) . ?
C17 C22 1.515(4) . ?
C18 C19 1.372(5) . ?
C19 C20 1.375(5) . ?
C20 C21 1.390(4) . ?
C21 C25 1.523(4) . ?
C22 C23 1.503(5) . ?
C22 C24 1.524(5) . ?
C25 C26 1.523(5) . ?
C25 C27 1.526(4) . ?
C31 C36 1.401(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.511(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.402(4) . ?
C36 C40 1.504(4) . ?
C37 C39 1.499(5) . ?
C37 C38 1.515(5) . ?
C40 C41 1.516(5) . ?
C40 C42 1.525(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Si1 N1 C1 2.6(2) . . . . ?
Si2 Si1 N1 C1 145.93(19) . . . . ?
Si3 Si1 N1 C1 -138.3(2) . . . . ?
Br1 Si1 N1 Si4 179.38(12) . . . . ?
Si2 Si1 N1 Si4 -37.3(2) . . . . ?
Si3 Si1 N1 Si4 38.5(2) . . . . ?
C13 Si4 N1 C1 110.7(2) . . . . ?
C15 Si4 N1 C1 -7.4(3) . . . . ?
C14 Si4 N1 C1 -127.9(2) . . . . ?
C13 Si4 N1 Si1 -66.3(2) . . . . ?
C15 Si4 N1 Si1 175.67(17) . . . . ?
C14 Si4 N1 Si1 55.1(2) . . . . ?
Si3 Si2 N2 C16 133.35(19) . . . . ?
Si1 Si2 N2 C16 -35.2(3) . . . . ?
Si3 Si2 N2 Si5 -37.6(3) . . . . ?
Si1 Si2 N2 Si5 153.93(10) . . . . ?
C29 Si5 N2 C16 0.7(3) . . . . ?
C30 Si5 N2 C16 -118.9(2) . . . . ?
C28 Si5 N2 C16 122.2(2) . . . . ?
C29 Si5 N2 Si2 171.11(18) . . . . ?
C30 Si5 N2 Si2 51.6(2) . . . . ?
C28 Si5 N2 Si2 -67.3(2) . . . . ?
Si2 Si3 N3 C31 8.6(3) . . . . ?
Si1 Si3 N3 C31 -162.30(15) . . . . ?
Si2 Si3 N3 Si6 -173.96(9) . . . . ?
Si1 Si3 N3 Si6 15.2(3) . . . . ?
C45 Si6 N3 C31 -9.2(3) . . . . ?
C44 Si6 N3 C31 -130.5(2) . . . . ?
C43 Si6 N3 C31 110.0(2) . . . . ?
C45 Si6 N3 Si3 173.5(2) . . . . ?
C44 Si6 N3 Si3 52.2(2) . . . . ?
C43 Si6 N3 Si3 -67.3(2) . . . . ?
Si1 N1 C1 C2 84.6(3) . . . . ?
Si4 N1 C1 C2 -92.3(3) . . . . ?
Si1 N1 C1 C6 -95.7(3) . . . . ?
Si4 N1 C1 C6 87.3(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 180.0(3) . . . . ?
C6 C1 C2 C7 -179.2(3) . . . . ?
N1 C1 C2 C7 0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C7 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C4 C5 C6 C10 177.1(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C10 -177.4(3) . . . . ?
N1 C1 C6 C10 2.9(4) . . . . ?
C3 C2 C7 C8 -63.6(4) . . . . ?
C1 C2 C7 C8 115.9(3) . . . . ?
C3 C2 C7 C9 60.5(4) . . . . ?
C1 C2 C7 C9 -120.0(3) . . . . ?
C5 C6 C10 C11 54.2(5) . . . . ?
C1 C6 C10 C11 -127.7(4) . . . . ?
C5 C6 C10 C12 -70.7(4) . . . . ?
C1 C6 C10 C12 107.4(4) . . . . ?
Si2 N2 C16 C21 -74.3(3) . . . . ?
Si5 N2 C16 C21 96.8(3) . . . . ?
Si2 N2 C16 C17 105.6(3) . . . . ?
Si5 N2 C16 C17 -83.3(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
N2 C16 C17 C18 -179.6(3) . . . . ?
C21 C16 C17 C22 178.5(3) . . . . ?
N2 C16 C17 C22 -1.3(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C22 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C19 C20 C21 C25 -179.7(3) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
N2 C16 C21 C20 179.6(3) . . . . ?
C17 C16 C21 C25 179.5(3) . . . . ?
N2 C16 C21 C25 -0.6(4) . . . . ?
C18 C17 C22 C23 -54.7(4) . . . . ?
C16 C17 C22 C23 127.0(3) . . . . ?
C18 C17 C22 C24 69.2(4) . . . . ?
C16 C17 C22 C24 -109.0(3) . . . . ?
C20 C21 C25 C26 -56.3(4) . . . . ?
C16 C21 C25 C26 123.9(3) . . . . ?
C20 C21 C25 C27 68.7(4) . . . . ?
C16 C21 C25 C27 -111.1(3) . . . . ?
Si3 N3 C31 C36 83.1(3) . . . . ?
Si6 N3 C31 C36 -94.3(3) . . . . ?
Si3 N3 C31 C32 -97.1(3) . . . . ?
Si6 N3 C31 C32 85.4(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
N3 C31 C32 C33 179.3(3) . . . . ?
C36 C31 C32 C37 -179.1(3) . . . . ?
N3 C31 C32 C37 1.2(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C37 C32 C33 C34 177.9(3) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
N3 C31 C36 C35 -178.6(3) . . . . ?
C32 C31 C36 C40 -176.2(3) . . . . ?
N3 C31 C36 C40 3.5(4) . . . . ?
C34 C35 C36 C31 -1.2(5) . . . . ?
C34 C35 C36 C40 176.8(3) . . . . ?
C33 C32 C37 C39 -72.6(4) . . . . ?
C31 C32 C37 C39 105.6(3) . . . . ?
C33 C32 C37 C38 51.7(4) . . . . ?
C31 C32 C37 C38 -130.1(3) . . . . ?
C31 C36 C40 C41 -121.0(3) . . . . ?
C35 C36 C40 C41 61.2(4) . . . . ?
C31 C36 C40 C42 113.4(3) . . . . ?
C35 C36 C40 C42 -64.5(4) . . . . ?
