#------------------------------------------------------------------------------
#$Date: 2022-02-08 00:56:02 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129678.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_7129678
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            'C141 H192 Br2 N6 Si12'
_chemical_formula_weight         2467.89
_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
_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                104.3480(10)
_cell_angle_beta                 103.6750(10)
_cell_angle_gamma                100.7350(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7757(5)
_cell_length_b                   13.7788(5)
_cell_length_c                   21.0655(8)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.24
_cell_volume                     3370.6(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43534
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       rod
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.136
_refine_diff_density_max         2.078
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         14872
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0444
_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)+(0.0475P)²+5.1497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13265
_reflns_number_total             14872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00298a3.cif
_cod_data_source_block           fl180818t1_a
_cod_database_code               7129678
_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'
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 0.11429(2) 0.13552(2) 0.56907(2) 0.02082(7) Uani 1 1 d . . . . .
Si1 Si 0.26040(5) 0.25403(4) 0.65042(3) 0.01278(12) Uani 1 1 d . . . . .
Si2 Si 0.20566(5) 0.36813(4) 0.73667(3) 0.01352(12) Uani 1 1 d . . . . .
Si3 Si 0.34532(5) 0.23560(5) 0.75701(3) 0.01472(12) Uani 1 1 d . . . . .
Si4 Si 0.49798(5) 0.32281(5) 0.67451(3) 0.01414(12) Uani 1 1 d . . . . .
Si5 Si -0.02836(5) 0.32287(5) 0.75507(3) 0.01610(13) Uani 1 1 d . . . . .
Si6 Si 0.32108(5) 0.07870(5) 0.83779(3) 0.01960(13) Uani 1 1 d . . . . .
N1 N 0.36405(15) 0.29267(14) 0.61453(9) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.07706(15) 0.39506(14) 0.73150(9) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.38997(15) 0.14149(14) 0.79015(10) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.45088(18) 0.34928(17) 0.75465(11) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.4305(2) 0.44524(19) 0.76910(12) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.480575 0.498298 0.761490 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3377(2) 0.47728(19) 0.79576(13) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.331754 0.547923 0.793893 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3411(2) 0.4633(2) 0.86542(13) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.376528 0.518587 0.906868 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2916(2) 0.3693(2) 0.86509(13) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.288581 0.354415 0.906415 0.032 Uiso 1 1 calc R U . . .
C6 C 0.24050(18) 0.28715(17) 0.79622(11) 0.0160(4) Uani 1 1 d . . . . .
H6 H 0.175269 0.232247 0.794140 0.019 Uiso 1 1 calc R U . . .
C7 C 0.59332(19) 0.43707(18) 0.66768(13) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.666631 0.452299 0.701189 0.032 Uiso 1 1 calc R U . . .
H7B H 0.601135 0.421824 0.621311 0.032 Uiso 1 1 calc R U . . .
H7C H 0.562387 0.497264 0.676940 0.032 Uiso 1 1 calc R U . . .
C8 C 0.56617(19) 0.21454(18) 0.66136(12) 0.0197(5) Uani 1 1 d . . . . .
H8A H 0.639549 0.235124 0.695659 0.030 Uiso 1 1 calc R U . . .
H8B H 0.519750 0.153247 0.666219 0.030 Uiso 1 1 calc R U . . .
H8C H 0.575168 0.198166 0.615278 0.030 Uiso 1 1 calc R U . . .
C9 C 0.34146(17) 0.31016(17) 0.54848(11) 0.0152(4) Uani 1 1 d . . . . .
C10 C 0.33347(19) 0.23029(18) 0.48984(12) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.3054(2) 0.2464(2) 0.42600(12) 0.0241(5) Uani 1 1 d . . . . .
H11 H 0.300241 0.192582 0.386274 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2848(2) 0.3390(2) 0.41898(13) 0.0260(5) Uani 1 1 d . . . . .
H12 H 0.262143 0.347412 0.374796 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2978(2) 0.4189(2) 0.47718(13) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.285614 0.483074 0.472601 0.027 Uiso 1 1 calc R U . . .
C14 C 0.32820(18) 0.40746(17) 0.54250(12) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.3648(2) 0.13041(18) 0.49413(12) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.374352 0.127682 0.542103 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2767(3) 0.0324(2) 0.44527(14) 0.0335(6) Uani 1 1 d . . . . .
H16A H 0.301680 -0.028986 0.450465 0.050 Uiso 1 1 calc R U . . .
H16B H 0.206010 0.030018 0.456229 0.050 Uiso 1 1 calc R U . . .
H16C H 0.265918 0.033586 0.397858 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4772(2) 0.1338(2) 0.47955(15) 0.0324(6) Uani 1 1 d . . . . .
H17A H 0.498511 0.069799 0.482139 0.049 Uiso 1 1 calc R U . . .
H17B H 0.470705 0.140142 0.433555 0.049 Uiso 1 1 calc R U . . .
H17C H 0.534208 0.193520 0.513645 0.049 Uiso 1 1 calc R U . . .
C18 C 0.35139(19) 0.50180(17) 0.60401(12) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.383693 0.483122 0.646032 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4380(2) 0.59267(19) 0.60136(15) 0.0270(5) Uani 1 1 d . . . . .
H19A H 0.451648 0.652695 0.641543 0.041 Uiso 1 1 calc R U . . .
H19B H 0.507762 0.572806 0.601367 0.041 Uiso 1 1 calc R U . . .
H19C H 0.410002 0.610689 0.559478 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2463(2) 0.5352(2) 0.61132(14) 0.0251(5) Uani 1 1 d . . . . .
H20A H 0.266159 0.596276 0.651738 0.038 Uiso 1 1 calc R U . . .
H20B H 0.211661 0.552413 0.570242 0.038 Uiso 1 1 calc R U . . .
H20C H 0.193703 0.478441 0.616670 0.038 Uiso 1 1 calc R U . . .
C21 C 0.04895(18) 0.47396(17) 0.70022(12) 0.0165(4) Uani 1 1 d . . . . .
C22 C -0.01289(18) 0.44574(18) 0.63022(12) 0.0181(4) Uani 1 1 d . . . . .
C23 C -0.0406(2) 0.52363(19) 0.60311(13) 0.0222(5) Uani 1 1 d . . . . .
H23 H -0.081898 0.505248 0.556092 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0098(2) 0.6263(2) 0.64246(14) 0.0259(5) Uani 1 1 d . . . . .
H24 H -0.029986 0.677766 0.622839 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0510(2) 0.65355(19) 0.71086(13) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.072996 0.724352 0.737963 0.029 Uiso 1 1 calc R U . . .
C26 C 0.08058(19) 0.57897(18) 0.74087(12) 0.0194(4) Uani 1 1 d . . . . .
C27 C -0.0526(2) 0.33493(18) 0.58219(12) 0.0207(5) Uani 1 1 d . . . . .
H27 H -0.020005 0.289473 0.607185 0.025 Uiso 1 1 calc R U . . .
C28 C -0.0163(2) 0.3234(2) 0.51692(12) 0.0261(5) Uani 1 1 d . . . . .
H28A H -0.043848 0.250964 0.487845 0.039 Uiso 1 1 calc R U . . .
H28B H -0.047145 0.367804 0.491796 0.039 Uiso 1 1 calc R U . . .
H28C H 0.065335 0.344241 0.529404 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1804(2) 0.2958(2) 0.56074(14) 0.0297(6) Uani 1 1 d . . . . .
H29A H -0.203753 0.224447 0.529902 0.045 Uiso 1 1 calc R U . . .
H29B H -0.204942 0.297629 0.601622 0.045 Uiso 1 1 calc R U . . .
H29C H -0.213981 0.340415 0.537028 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1434(2) 0.61633(18) 0.81735(13) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.167133 0.557438 0.831042 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2471(3) 0.7068(2) 0.83500(16) 0.0391(7) Uani 1 1 d . . . . .
H31A H 0.285178 0.728699 0.884377 0.059 Uiso 1 1 calc R U . . .
H31B H 0.297826 0.684197 0.809614 0.059 Uiso 1 1 calc R U . . .
H31C H 0.224168 0.765097 0.822239 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0694(3) 0.6557(2) 0.85989(14) 0.0341(6) Uani 1 1 d . . . . .
H32A H 0.111429 0.679252 0.908736 0.051 Uiso 1 1 calc R U . . .
H32B H 0.046118 0.713646 0.846819 0.051 Uiso 1 1 calc R U . . .
H32C H 0.003387 0.599493 0.851381 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0835(2) 0.18698(19) 0.69683(13) 0.0258(5) Uani 1 1 d . . . . .
H33A H -0.141716 0.149431 0.711495 0.039 Uiso 1 1 calc R U . . .
H33B H -0.115088 0.187452 0.649773 0.039 Uiso 1 1 calc R U . . .
H33C H -0.022797 0.152564 0.698573 0.039 Uiso 1 1 calc R U . . .
C34 C -0.14128(19) 0.3911(2) 0.75297(13) 0.0234(5) Uani 1 1 d . . . . .
H34A H -0.201375 0.352815 0.765869 0.035 Uiso 1 1 calc R U . . .
H34B H -0.111260 0.461349 0.785378 0.035 Uiso 1 1 calc R U . . .
H34C H -0.170667 0.395076 0.706561 0.035 Uiso 1 1 calc R U . . .
C35 C 0.01707(18) 0.31457(18) 0.84478(12) 0.0180(4) Uani 1 1 d . . . . .
C36 C 0.0464(2) 0.40212(19) 0.90240(13) 0.0234(5) Uani 1 1 d . . . . .
H36 H 0.050843 0.468586 0.896181 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0690(2) 0.3941(2) 0.96841(13) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.088191 0.454549 1.006729 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0635(2) 0.2974(2) 0.97833(13) 0.0280(5) Uani 1 1 d . . . . .
H38 H 0.078840 0.291664 1.023433 0.034 Uiso 1 1 calc R U . . .
C39 C 0.0355(2) 0.2097(2) 0.92237(13) 0.0264(5) Uani 1 1 d . . . . .
H39 H 0.031890 0.143549 0.928984 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0128(2) 0.21838(19) 0.85643(13) 0.0216(5) Uani 1 1 d . . . . .
H40 H -0.006088 0.157614 0.818380 0.026 Uiso 1 1 calc R U . . .
C41 C 0.49023(19) 0.11144(17) 0.78156(12) 0.0181(4) Uani 1 1 d . . . . .
C42 C 0.4801(2) 0.01760(18) 0.73137(12) 0.0199(5) Uani 1 1 d . . . . .
C43 C 0.5773(2) -0.0111(2) 0.72554(14) 0.0249(5) Uani 1 1 d . . . . .
H43 H 0.571947 -0.073474 0.691688 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6812(2) 0.0489(2) 0.76776(14) 0.0278(5) Uani 1 1 d . . . . .
H44 H 0.746314 0.028226 0.762502 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6902(2) 0.1391(2) 0.81765(14) 0.0258(5) Uani 1 1 d . . . . .
H45 H 0.761843 0.179720 0.846878 0.031 Uiso 1 1 calc R U . . .
C46 C 0.59547(19) 0.17176(18) 0.82593(12) 0.0205(5) Uani 1 1 d . . . . .
C47 C 0.3667(2) -0.05179(17) 0.68554(13) 0.0220(5) Uani 1 1 d . . . . .
H47 H 0.311862 -0.040263 0.711700 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3611(3) -0.1681(2) 0.66677(16) 0.0337(6) Uani 1 1 d . . . . .
H48A H 0.286006 -0.208065 0.637303 0.051 Uiso 1 1 calc R U . . .
H48B H 0.415661 -0.182152 0.642293 0.051 Uiso 1 1 calc R U . . .
H48C H 0.377962 -0.188385 0.708733 0.051 Uiso 1 1 calc R U . . .
C49 C 0.3279(2) -0.02304(19) 0.61999(13) 0.0240(5) Uani 1 1 d . . . . .
H49A H 0.254723 -0.069485 0.592000 0.036 Uiso 1 1 calc R U . . .
H49B H 0.322210 0.048803 0.631890 0.036 Uiso 1 1 calc R U . . .
H49C H 0.381807 -0.029986 0.594003 0.036 Uiso 1 1 calc R U . . .
C50 C 0.6107(2) 0.2683(2) 0.88468(13) 0.0252(5) Uani 1 1 d . . . . .
H50 H 0.537659 0.286631 0.879327 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6975(2) 0.3612(2) 0.88519(16) 0.0350(6) Uani 1 1 d . . . . .
H51A H 0.704325 0.421276 0.923824 0.052 Uiso 1 1 calc R U . . .
H51B H 0.769767 0.344616 0.889964 0.052 Uiso 1 1 calc R U . . .
H51C H 0.674274 0.377511 0.842107 0.052 Uiso 1 1 calc R U . . .
C52 C 0.6443(3) 0.2464(3) 0.95390(14) 0.0374(7) Uani 1 1 d . . . . .
H52A H 0.653884 0.309074 0.991321 0.056 Uiso 1 1 calc R U . . .
H52B H 0.585781 0.190134 0.954960 0.056 Uiso 1 1 calc R U . . .
H52C H 0.714589 0.225916 0.959452 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3919(2) -0.0219(2) 0.85840(14) 0.0282(5) Uani 1 1 d . . . . .
H53A H 0.353941 -0.057268 0.884961 0.042 Uiso 1 1 calc R U . . .
H53B H 0.388772 -0.072605 0.815693 0.042 Uiso 1 1 calc R U . . .
H53C H 0.469926 0.011498 0.885344 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3257(2) 0.1664(2) 0.92222(13) 0.0299(6) Uani 1 1 d . . . . .
H54A H 0.285857 0.126363 0.945815 0.045 Uiso 1 1 calc R U . . .
H54B H 0.403465 0.197385 0.950411 0.045 Uiso 1 1 calc R U . . .
H54C H 0.290032 0.221392 0.914743 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1709(2) 0.01436(18) 0.78781(13) 0.0215(5) Uani 1 1 d . . . . .
C56 C 0.1244(2) 0.00228(19) 0.71842(13) 0.0248(5) Uani 1 1 d . . . . .
H56 H 0.169460 0.031476 0.694370 0.030 Uiso 1 1 calc R U . . .
C57 C 0.0142(2) -0.0513(2) 0.68376(14) 0.0292(5) Uani 1 1 d . . . . .
H57 H -0.015615 -0.058436 0.636539 0.035 Uiso 1 1 calc R U . . .
C58 C -0.0523(2) -0.0942(2) 0.71812(15) 0.0320(6) Uani 1 1 d . . . . .
H58 H -0.127474 -0.132278 0.694294 0.038 Uiso 1 1 calc R U . . .
C59 C -0.0093(2) -0.0817(2) 0.78720(15) 0.0306(6) Uani 1 1 d . . . . .
H59 H -0.055510 -0.109602 0.811145 0.037 Uiso 1 1 calc R U . . .
C60 C 0.1010(2) -0.02874(19) 0.82150(14) 0.0252(5) Uani 1 1 d . . . . .
H60 H 0.129880 -0.021409 0.868820 0.030 Uiso 1 1 calc R U . . .
C61 C 0.6247(3) 0.6193(3) 0.92440(17) 0.0445(7) Uani 1 1 d . . . . .
H61A H 0.669690 0.569716 0.929324 0.067 Uiso 1 1 calc R U . . .
H61B H 0.641413 0.672031 0.968834 0.067 Uiso 1 1 calc R U . . .
H61C H 0.545359 0.582607 0.908553 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6520(3) 0.6710(2) 0.87275(15) 0.0369(7) Uani 1 1 d . . . . .
C63 C 0.5991(3) 0.7439(3) 0.85724(17) 0.0445(7) Uani 1 1 d . . . . .
H63 H 0.548252 0.764584 0.880875 0.053 Uiso 1 1 calc R U . . .
C64 C 0.6196(3) 0.7876(3) 0.8070(2) 0.0549(10) Uani 1 1 d . . . . .
H64 H 0.580447 0.836148 0.795632 0.066 Uiso 1 1 calc R U . . .
C65 C 0.6948(3) 0.7618(3) 0.77398(18) 0.0541(10) Uani 1 1 d . . . . .
H65 H 0.708458 0.793015 0.740220 0.065 Uiso 1 1 calc R U . . .
C66 C 0.7512(3) 0.6907(3) 0.78947(16) 0.0463(8) Uani 1 1 d . . . . .
H66 H 0.804155 0.672644 0.766883 0.056 Uiso 1 1 calc R U . . .
C67 C 0.7290(3) 0.6455(2) 0.83906(16) 0.0412(7) Uani 1 1 d . . . . .
H67 H 0.767454 0.596291 0.849946 0.049 Uiso 1 1 calc R U . . .
C71A C 0.7975(9) 0.0321(10) -0.0228(6) 0.098(4) Uani 0.5 1 d . U P A -1
H71A H 0.743671 -0.030971 -0.025919 0.148 Uiso 0.5 1 calc R U P A -1
H71B H 0.778339 0.048103 -0.066231 0.148 Uiso 0.5 1 calc R U P A -1
H71C H 0.795271 0.090059 0.014432 0.148 Uiso 0.5 1 calc R U P A -1
C70A C 1.1044(8) 0.0744(10) 0.0553(6) 0.051(3) Uani 0.5 1 d G U P A -1
H70A H 1.164710 0.124315 0.090922 0.062 Uiso 0.5 1 calc R U P A -1
C69A C 0.9977(8) 0.0892(10) 0.0434(5) 0.0370(18) Uani 0.5 1 d G U P A -1
H69A H 0.984999 0.149279 0.070785 0.044 Uiso 0.5 1 calc R U P A -1
C68A C 0.9095(8) 0.0161(11) -0.0087(6) 0.064(3) Uani 0.5 1 d G U P A -1
C68B C 0.9281(9) -0.0718(10) -0.0488(6) 0.085(4) Uani 0.5 1 d G U P A -1
H68B H 0.867823 -0.121709 -0.084437 0.103 Uiso 0.5 1 calc R U P A -1
C69B C 1.0348(10) -0.0866(10) -0.0369(6) 0.093(5) Uani 0.5 1 d G U P A -1
H69B H 1.047533 -0.146675 -0.064300 0.111 Uiso 0.5 1 calc R U P A -1
C70B C 1.1230(9) -0.0135(10) 0.0152(6) 0.070(4) Uani 0.5 1 d G U P A -1
H70B H 1.195977 -0.023664 0.023379 0.084 Uiso 0.5 1 calc R U P A -1
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 109.98(7) . . ?
N1 Si1 Si3 108.49(7) . . ?
Br1 Si1 Si3 124.44(3) . . ?
N1 Si1 Si2 125.14(7) . . ?
Br1 Si1 Si2 112.93(3) . . ?
Si3 Si1 Si2 72.43(3) . . ?
N2 Si2 C6 113.16(9) . . ?
N2 Si2 C3 117.36(10) . . ?
C6 Si2 C3 88.37(11) . . ?
N2 Si2 Si1 128.72(7) . . ?
C6 Si2 Si1 89.60(7) . . ?
C3 Si2 Si1 108.13(8) . . ?
N2 Si2 Si3 149.51(7) . . ?
C6 Si2 Si3 41.80(7) . . ?
C3 Si2 Si3 83.94(8) . . ?
Si1 Si2 Si3 52.61(2) . . ?
N3 Si3 C1 119.97(10) . . ?
N3 Si3 C6 112.44(9) . . ?
C1 Si3 C6 108.21(10) . . ?
N3 Si3 Si1 139.06(7) . . ?
C1 Si3 Si1 78.59(7) . . ?
C6 Si3 Si1 92.20(7) . . ?
N3 Si3 Si2 154.05(7) . . ?
C1 Si3 Si2 80.89(7) . . ?
C6 Si3 Si2 42.27(7) . . ?
Si1 Si3 Si2 54.96(2) . . ?
N1 Si4 C8 112.77(10) . . ?
N1 Si4 C7 110.87(10) . . ?
C8 Si4 C7 106.81(11) . . ?
N1 Si4 C1 96.72(9) . . ?
C8 Si4 C1 115.17(10) . . ?
C7 Si4 C1 114.42(11) . . ?
N2 Si5 C34 107.42(10) . . ?
N2 Si5 C33 111.84(10) . . ?
C34 Si5 C33 110.78(12) . . ?
N2 Si5 C35 114.26(10) . . ?
C34 Si5 C35 105.78(11) . . ?
C33 Si5 C35 106.61(11) . . ?
N3 Si6 C54 113.94(11) . . ?
N3 Si6 C53 108.98(11) . . ?
C54 Si6 C53 105.65(13) . . ?
N3 Si6 C55 110.85(10) . . ?
C54 Si6 C55 108.06(12) . . ?
C53 Si6 C55 109.16(11) . . ?
C9 N1 Si1 123.42(14) . . ?
C9 N1 Si4 125.59(14) . . ?
Si1 N1 Si4 110.52(10) . . ?
C21 N2 Si2 119.48(14) . . ?
C21 N2 Si5 117.32(14) . . ?
Si2 N2 Si5 122.93(11) . . ?
C41 N3 Si3 121.45(14) . . ?
C41 N3 Si6 115.21(14) . . ?
Si3 N3 Si6 123.32(11) . . ?
C2 C1 Si3 118.84(18) . . ?
C2 C1 Si4 109.93(17) . . ?
Si3 C1 Si4 113.65(11) . . ?
C1 C2 C3 128.0(2) . . ?
C2 C3 C4 113.4(2) . . ?
C2 C3 Si2 102.99(16) . . ?
C4 C3 Si2 101.16(17) . . ?
C5 C4 C3 116.2(2) . . ?
C4 C5 C6 117.1(2) . . ?
C5 C6 Si3 114.21(16) . . ?
C5 C6 Si2 101.91(16) . . ?
Si3 C6 Si2 95.93(10) . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 N1 119.74(19) . . ?
C14 C9 N1 120.42(19) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C15 118.4(2) . . ?
C9 C10 C15 122.3(2) . . ?
C12 C11 C10 121.6(2) . . ?
C13 C12 C11 119.0(2) . . ?
C12 C13 C14 121.6(2) . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 C18 118.2(2) . . ?
C9 C14 C18 123.0(2) . . ?
C10 C15 C16 113.4(2) . . ?
C10 C15 C17 108.5(2) . . ?
C16 C15 C17 110.3(2) . . ?
C14 C18 C20 112.98(19) . . ?
C14 C18 C19 110.89(19) . . ?
C20 C18 C19 109.98(19) . . ?
C26 C21 C22 119.7(2) . . ?
C26 C21 N2 119.6(2) . . ?
C22 C21 N2 120.6(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C27 117.5(2) . . ?
C21 C22 C27 124.0(2) . . ?
C24 C23 C22 122.1(2) . . ?
C23 C24 C25 119.2(2) . . ?
C24 C25 C26 121.3(2) . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 C30 117.2(2) . . ?
C21 C26 C30 123.5(2) . . ?
C22 C27 C28 112.69(19) . . ?
C22 C27 C29 111.1(2) . . ?
C28 C27 C29 108.2(2) . . ?
C26 C30 C32 110.9(2) . . ?
C26 C30 C31 111.7(2) . . ?
C32 C30 C31 106.8(2) . . ?
C36 C35 C40 117.3(2) . . ?
C36 C35 Si5 121.78(18) . . ?
C40 C35 Si5 120.71(18) . . ?
C37 C36 C35 121.5(2) . . ?
C36 C37 C38 119.9(2) . . ?
C39 C38 C37 119.8(2) . . ?
C38 C39 C40 119.9(2) . . ?
C39 C40 C35 121.6(2) . . ?
C46 C41 C42 120.6(2) . . ?
C46 C41 N3 120.0(2) . . ?
C42 C41 N3 119.3(2) . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 C47 120.3(2) . . ?
C41 C42 C47 121.4(2) . . ?
C44 C43 C42 121.6(2) . . ?
C43 C44 C45 119.8(2) . . ?
C44 C45 C46 121.1(2) . . ?
C45 C46 C41 118.6(2) . . ?
C45 C46 C50 118.4(2) . . ?
C41 C46 C50 122.9(2) . . ?
C42 C47 C49 112.1(2) . . ?
C42 C47 C48 113.8(2) . . ?
C49 C47 C48 109.3(2) . . ?
C46 C50 C51 112.6(2) . . ?
C46 C50 C52 110.2(2) . . ?
C51 C50 C52 109.4(2) . . ?
C56 C55 C60 117.3(2) . . ?
C56 C55 Si6 124.71(18) . . ?
C60 C55 Si6 117.96(19) . . ?
C57 C56 C55 121.6(2) . . ?
C58 C57 C56 119.8(3) . . ?
C57 C58 C59 119.9(2) . . ?
C58 C59 C60 120.1(2) . . ?
C59 C60 C55 121.3(2) . . ?
C63 C62 C67 118.3(3) . . ?
C63 C62 C61 120.1(3) . . ?
C67 C62 C61 121.6(3) . . ?
C62 C63 C64 120.3(4) . . ?
C65 C64 C63 121.0(4) . . ?
C64 C65 C66 120.1(3) . . ?
C65 C66 C67 118.8(4) . . ?
C62 C67 C66 121.5(3) . . ?
C69A C70A C70B 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C68B C68A C69A 120.0 . . ?
C68B C68A C71A 119.5(9) . . ?
C69A C68A C71A 120.4(9) . . ?
C68A C68B C69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C69B C70B C70A 120.0 . . ?
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 2.2478(6) . ?
Si1 N1 1.7374(19) . ?
Si1 Si3 2.3486(8) . ?
Si1 Si2 2.4201(8) . ?
Si2 N2 1.7354(19) . ?
Si2 C6 1.906(2) . ?
Si2 C3 1.947(3) . ?
Si2 Si3 2.8181(8) . ?
Si3 N3 1.7408(19) . ?
Si3 C1 1.886(2) . ?
Si3 C6 1.889(2) . ?
Si4 N1 1.7747(19) . ?
Si4 C8 1.859(2) . ?
Si4 C7 1.861(2) . ?
Si4 C1 1.898(2) . ?
Si5 N2 1.7639(19) . ?
Si5 C34 1.861(2) . ?
Si5 C33 1.862(3) . ?
Si5 C35 1.880(2) . ?
Si6 N3 1.7591(19) . ?
Si6 C54 1.867(3) . ?
Si6 C53 1.873(3) . ?
Si6 C55 1.878(3) . ?
N1 C9 1.442(3) . ?
N2 C21 1.461(3) . ?
N3 C41 1.454(3) . ?
C1 C2 1.370(3) . ?
C2 C3 1.517(3) . ?
C3 C4 1.519(3) . ?
C4 C5 1.329(4) . ?
C5 C6 1.508(3) . ?
C9 C10 1.404(3) . ?
C9 C14 1.414(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.521(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.395(3) . ?
C14 C18 1.515(3) . ?
C15 C16 1.532(3) . ?
C15 C17 1.532(4) . ?
C18 C20 1.527(3) . ?
C18 C19 1.531(3) . ?
C21 C26 1.412(3) . ?
C21 C22 1.414(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.522(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.397(3) . ?
C26 C30 1.526(3) . ?
C27 C28 1.534(3) . ?
C27 C29 1.537(3) . ?
C30 C32 1.530(4) . ?
C30 C31 1.539(4) . ?
C35 C36 1.400(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.388(4) . ?
C37 C38 1.390(4) . ?
C38 C39 1.383(4) . ?
C39 C40 1.390(3) . ?
C41 C46 1.406(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.396(3) . ?
C42 C47 1.520(3) . ?
C43 C44 1.380(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.400(3) . ?
C46 C50 1.521(3) . ?
C47 C49 1.526(3) . ?
C47 C48 1.536(3) . ?
C50 C51 1.526(4) . ?
C50 C52 1.540(4) . ?
C55 C56 1.396(4) . ?
C55 C60 1.402(3) . ?
C56 C57 1.386(4) . ?
C57 C58 1.383(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.383(4) . ?
C61 C62 1.511(4) . ?
C62 C63 1.373(5) . ?
C62 C67 1.389(5) . ?
C63 C64 1.392(5) . ?
C64 C65 1.363(6) . ?
C65 C66 1.377(5) . ?
C66 C67 1.399(5) . ?
C71A C68A 1.461(15) . ?
C70A C69A 1.3900 . ?
C70A C70B 1.3900 . ?
C69A C68A 1.3900 . ?
C68A C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?
