#------------------------------------------------------------------------------
#$Date: 2023-09-29 01:57:51 +0300 (Fri, 29 Sep 2023) $
#$Revision: 286598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714053.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_7714053
loop_
_publ_author_name
'Lips, Felicitas'
'Helmer, Joschua'
'Hepp, Alexander'
'Berger, Raphael J. F.'
_publ_section_title
;
 Synthesis and Functionalization of the Six-Vertex Anionic
 Amido-Substituted Silicon Cluster [Si6{N(SiMe3)Ph}5]−
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03952D
_journal_year                    2023
_chemical_formula_sum            'C45 H70 Br5 N5 Si12'
_chemical_formula_weight         1417.69
_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
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.4260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6155(6)
_cell_length_b                   13.5318(4)
_cell_length_c                   23.7454(7)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.31
_cell_volume                     6166.3(3)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       rod
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0232
_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)+(0.0183P)²+5.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12669
_reflns_number_total             13624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03952d2.cif
_cod_data_source_block           fl210707m2_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714053
_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+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 0.28843(2) 0.70059(2) 0.20342(2) 0.01516(4) Uani 1 1 d . . . . .
Br2 Br 0.38881(2) 0.61144(2) 0.04289(2) 0.01904(5) Uani 1 1 d . . . . .
Br3 Br 0.70122(2) 0.71956(2) 0.21711(2) 0.01778(4) Uani 1 1 d . . . . .
Br4 Br 0.61476(2) 0.55145(2) 0.09610(2) 0.01993(5) Uani 1 1 d . . . . .
Br5 Br 0.69199(2) 0.46134(2) 0.24546(2) 0.01804(4) Uani 1 1 d . . . . .
Si1 Si 0.39444(2) 0.66268(3) 0.20320(2) 0.00933(9) Uani 1 1 d . . . . .
Si2 Si 0.42099(2) 0.55393(3) 0.13848(2) 0.01013(9) Uani 1 1 d . . . . .
Si3 Si 0.52830(2) 0.61524(3) 0.20316(2) 0.00942(9) Uani 1 1 d . . . . .
Si4 Si 0.48048(2) 0.77670(3) 0.20134(2) 0.00864(9) Uani 1 1 d . . . . .
Si5 Si 0.52506(2) 0.78432(3) 0.30962(2) 0.00838(9) Uani 1 1 d . . . . .
Si6 Si 0.49379(2) 0.61461(3) 0.28834(2) 0.00877(9) Uani 1 1 d . . . . .
Si7 Si 0.63321(2) 0.58713(4) 0.19129(2) 0.01181(9) Uani 1 1 d . . . . .
Si8 Si 0.32080(3) 0.37408(4) 0.10437(2) 0.01406(10) Uani 1 1 d . . . . .
Si9 Si 0.40040(3) 0.92761(4) 0.09553(2) 0.01350(10) Uani 1 1 d . . . . .
Si10 Si 0.68831(2) 0.75967(4) 0.39556(2) 0.01149(9) Uani 1 1 d . . . . .
Si11 Si 0.42932(3) 0.96225(4) 0.32134(2) 0.01367(10) Uani 1 1 d . . . . .
Si12 Si 0.43132(3) 0.43786(4) 0.34149(2) 0.01429(10) Uani 1 1 d . . . . .
N1 N 0.40391(8) 0.42922(11) 0.13280(7) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.47260(7) 0.86046(11) 0.14392(6) 0.0110(3) Uani 1 1 d . . . . .
N3 N 0.61124(7) 0.81866(11) 0.34842(7) 0.0111(3) Uani 1 1 d . . . . .
N4 N 0.46896(8) 0.84520(11) 0.33803(7) 0.0115(3) Uani 1 1 d . . . . .
N5 N 0.49752(7) 0.51290(11) 0.33374(7) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.46209(9) 0.36733(13) 0.13492(8) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.50210(11) 0.32211(16) 0.18883(9) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.491407 0.332270 0.224067 0.029 Uiso 1 1 calc R U . . .
C3 C 0.55785(12) 0.26188(17) 0.19150(11) 0.0332(5) Uani 1 1 d . . . . .
H3 H 0.585007 0.231039 0.228572 0.040 Uiso 1 1 calc R U . . .
C4 C 0.57398(11) 0.24665(15) 0.14060(12) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.611878 0.205147 0.142472 0.036 Uiso 1 1 calc R U . . .
C5 C 0.53466(12) 0.29211(16) 0.08709(11) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.545767 0.282161 0.052038 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47900(11) 0.35228(15) 0.08398(9) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.452290 0.383377 0.046859 0.026 Uiso 1 1 calc R U . . .
C7 C 0.31722(11) 0.27514(16) 0.15782(10) 0.0254(4) Uani 1 1 d . . . . .
H7A H 0.356485 0.229755 0.165029 0.038 Uiso 1 1 calc R U . . .
H7B H 0.273353 0.238603 0.140314 0.038 Uiso 1 1 calc R U . . .
H7C H 0.319944 0.305056 0.196202 0.038 Uiso 1 1 calc R U . . .
C8 C 0.25436(10) 0.47157(15) 0.09567(10) 0.0219(4) Uani 1 1 d . . . . .
H8A H 0.262590 0.502510 0.134994 0.033 Uiso 1 1 calc R U . . .
H8B H 0.207770 0.441916 0.080367 0.033 Uiso 1 1 calc R U . . .
H8C H 0.257663 0.521695 0.067048 0.033 Uiso 1 1 calc R U . . .
C9 C 0.30379(11) 0.31719(15) 0.02901(9) 0.0220(4) Uani 1 1 d . . . . .
H9A H 0.307092 0.367928 0.000730 0.033 Uiso 1 1 calc R U . . .
H9B H 0.256966 0.288277 0.013828 0.033 Uiso 1 1 calc R U . . .
H9C H 0.338335 0.265378 0.032759 0.033 Uiso 1 1 calc R U . . .
C10 C 0.53262(9) 0.87275(13) 0.12648(8) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.54533(10) 0.80523(15) 0.08744(9) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.516308 0.748810 0.074160 0.023 Uiso 1 1 calc R U . . .
C12 C 0.60032(12) 0.82025(17) 0.06793(10) 0.0268(5) Uani 1 1 d . . . . .
H12 H 0.608676 0.774311 0.041091 0.032 Uiso 1 1 calc R U . . .
C13 C 0.64300(11) 0.90193(17) 0.08745(11) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.680698 0.911804 0.074098 0.036 Uiso 1 1 calc R U . . .
C14 C 0.63102(10) 0.96894(16) 0.12616(10) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.660754 1.024598 0.139754 0.029 Uiso 1 1 calc R U . . .
C15 C 0.57534(10) 0.95538(14) 0.14549(9) 0.0180(4) Uani 1 1 d . . . . .
H15 H 0.566601 1.002413 0.171569 0.022 Uiso 1 1 calc R U . . .
C16 C 0.37822(11) 0.88782(15) 0.01572(8) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.417382 0.902296 0.002969 0.032 Uiso 1 1 calc R U . . .
H16B H 0.336768 0.923555 -0.010322 0.032 Uiso 1 1 calc R U . . .
H16C H 0.368820 0.816638 0.012447 0.032 Uiso 1 1 calc R U . . .
C17 C 0.42010(11) 1.06237(14) 0.09801(10) 0.0239(4) Uani 1 1 d . . . . .
H17A H 0.436767 1.085310 0.140049 0.036 Uiso 1 1 calc R U . . .
H17B H 0.377753 1.098616 0.074323 0.036 Uiso 1 1 calc R U . . .
H17C H 0.456139 1.074003 0.080958 0.036 Uiso 1 1 calc R U . . .
C18 C 0.32468(11) 0.90789(18) 0.11891(10) 0.0274(5) Uani 1 1 d . . . . .
H18A H 0.308398 0.839524 0.110222 0.041 Uiso 1 1 calc R U . . .
H18B H 0.287000 0.953172 0.096463 0.041 Uiso 1 1 calc R U . . .
H18C H 0.338679 0.920564 0.162375 0.041 Uiso 1 1 calc R U . . .
C19 C 0.62311(9) 0.92401(13) 0.34553(8) 0.0131(3) Uani 1 1 d . . . . .
C20 C 0.63963(9) 0.96056(14) 0.29779(9) 0.0159(4) Uani 1 1 d . . . . .
H20 H 0.639655 0.917448 0.266218 0.019 Uiso 1 1 calc R U . . .
C21 C 0.65610(10) 1.05960(15) 0.29586(9) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.667368 1.084117 0.263068 0.025 Uiso 1 1 calc R U . . .
C22 C 0.65611(11) 1.12272(15) 0.34180(10) 0.0250(4) Uani 1 1 d . . . . .
H22 H 0.667762 1.190417 0.340641 0.030 Uiso 1 1 calc R U . . .
C23 C 0.63912(11) 1.08726(15) 0.38948(10) 0.0242(4) Uani 1 1 d . . . . .
H23 H 0.638470 1.130766 0.420668 0.029 Uiso 1 1 calc R U . . .
C24 C 0.62303(10) 0.98760(14) 0.39148(9) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.611959 0.963042 0.424365 0.021 Uiso 1 1 calc R U . . .
C25 C 0.69271(10) 0.75644(15) 0.47550(8) 0.0186(4) Uani 1 1 d . . . . .
H25A H 0.693100 0.824130 0.490291 0.028 Uiso 1 1 calc R U . . .
H25B H 0.735314 0.722265 0.500772 0.028 Uiso 1 1 calc R U . . .
H25C H 0.652011 0.721218 0.477386 0.028 Uiso 1 1 calc R U . . .
C26 C 0.76456(9) 0.83172(15) 0.39375(9) 0.0187(4) Uani 1 1 d . . . . .
H26A H 0.761924 0.837849 0.351849 0.028 Uiso 1 1 calc R U . . .
H26B H 0.807711 0.797517 0.417796 0.028 Uiso 1 1 calc R U . . .
H26C H 0.764147 0.897677 0.410662 0.028 Uiso 1 1 calc R U . . .
C27 C 0.69621(9) 0.63426(14) 0.36711(8) 0.0157(4) Uani 1 1 d . . . . .
H27A H 0.649647 0.606178 0.346788 0.023 Uiso 1 1 calc R U . . .
H27B H 0.722943 0.591837 0.401120 0.023 Uiso 1 1 calc R U . . .
H27C H 0.720227 0.638541 0.338380 0.023 Uiso 1 1 calc R U . . .
C28 C 0.45746(9) 0.79804(13) 0.38828(8) 0.0123(3) Uani 1 1 d . . . . .
C29 C 0.39463(10) 0.75017(14) 0.37961(9) 0.0183(4) Uani 1 1 d . . . . .
H29 H 0.360647 0.743612 0.339981 0.022 Uiso 1 1 calc R U . . .
C30 C 0.38159(11) 0.71207(16) 0.42872(10) 0.0231(4) Uani 1 1 d . . . . .
H30 H 0.338512 0.680000 0.422433 0.028 Uiso 1 1 calc R U . . .
C31 C 0.43059(11) 0.72028(15) 0.48669(9) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.421060 0.695150 0.520221 0.027 Uiso 1 1 calc R U . . .
C32 C 0.49382(11) 0.76563(15) 0.49530(9) 0.0220(4) Uani 1 1 d . . . . .
H32 H 0.528321 0.770121 0.534822 0.026 Uiso 1 1 calc R U . . .
C33 C 0.50689(10) 0.80451(14) 0.44639(9) 0.0174(4) Uani 1 1 d . . . . .
H33 H 0.550227 0.835916 0.452799 0.021 Uiso 1 1 calc R U . . .
C34 C 0.46108(10) 1.03108(14) 0.26844(9) 0.0179(4) Uani 1 1 d . . . . .
H34A H 0.508474 1.055089 0.290460 0.027 Uiso 1 1 calc R U . . .
H34B H 0.430228 1.087333 0.251310 0.027 Uiso 1 1 calc R U . . .
H34C H 0.461232 0.987002 0.235743 0.027 Uiso 1 1 calc R U . . .
C35 C 0.33287(10) 0.94999(15) 0.28652(10) 0.0216(4) Uani 1 1 d . . . . .
H35A H 0.320500 0.909807 0.249753 0.032 Uiso 1 1 calc R U . . .
H35B H 0.311850 1.015681 0.276216 0.032 Uiso 1 1 calc R U . . .
H35C H 0.315480 0.918028 0.315271 0.032 Uiso 1 1 calc R U . . .
C36 C 0.44740(11) 1.03388(14) 0.39261(9) 0.0220(4) Uani 1 1 d . . . . .
H36A H 0.432551 0.995382 0.420733 0.033 Uiso 1 1 calc R U . . .
H36B H 0.421683 1.096423 0.383381 0.033 Uiso 1 1 calc R U . . .
H36C H 0.497449 1.047454 0.411138 0.033 Uiso 1 1 calc R U . . .
C37 C 0.56520(9) 0.48517(13) 0.37735(8) 0.0123(3) Uani 1 1 d . . . . .
C38 C 0.58986(9) 0.52765(14) 0.43466(8) 0.0146(4) Uani 1 1 d . . . . .
H38 H 0.563186 0.576934 0.444822 0.017 Uiso 1 1 calc R U . . .
C39 C 0.65358(10) 0.49796(15) 0.47707(8) 0.0185(4) Uani 1 1 d . . . . .
H39 H 0.670321 0.527277 0.516120 0.022 Uiso 1 1 calc R U . . .
C40 C 0.69266(10) 0.42626(15) 0.46284(9) 0.0207(4) Uani 1 1 d . . . . .
H40 H 0.736049 0.406056 0.492045 0.025 Uiso 1 1 calc R U . . .
C41 C 0.66843(10) 0.38391(14) 0.40592(10) 0.0212(4) Uani 1 1 d . . . . .
H41 H 0.695301 0.334564 0.396043 0.025 Uiso 1 1 calc R U . . .
C42 C 0.60502(10) 0.41316(14) 0.36311(9) 0.0171(4) Uani 1 1 d . . . . .
H42 H 0.588753 0.384006 0.324009 0.021 Uiso 1 1 calc R U . . .
C43 C 0.42868(11) 0.45190(15) 0.41852(10) 0.0235(4) Uani 1 1 d . . . . .
H43A H 0.473653 0.432166 0.448771 0.035 Uiso 1 1 calc R U . . .
H43B H 0.391759 0.409876 0.422287 0.035 Uiso 1 1 calc R U . . .
H43C H 0.419227 0.521060 0.425098 0.035 Uiso 1 1 calc R U . . .
C44 C 0.34572(11) 0.47335(18) 0.28531(11) 0.0331(6) Uani 1 1 d . . . . .
H44A H 0.334491 0.540976 0.293397 0.050 Uiso 1 1 calc R U . . .
H44B H 0.309923 0.428045 0.288098 0.050 Uiso 1 1 calc R U . . .
H44C H 0.347277 0.469864 0.244602 0.050 Uiso 1 1 calc R U . . .
C45 C 0.44792(12) 0.30464(14) 0.33182(9) 0.0229(4) Uani 1 1 d . . . . .
H45A H 0.448254 0.293852 0.291111 0.034 Uiso 1 1 calc R U . . .
H45B H 0.411100 0.264514 0.337301 0.034 Uiso 1 1 calc R U . . .
H45C H 0.493143 0.285553 0.361948 0.034 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
Br1 Si1 Si2 127.46(2) . . ?
Br1 Si1 Si4 126.04(2) . . ?
Si2 Si1 Si4 92.36(2) . . ?
Br1 Si1 Si6 126.55(2) . . ?
Si2 Si1 Si6 92.92(2) . . ?
Si4 Si1 Si6 77.04(2) . . ?
Br1 Si1 Si3 179.85(3) . . ?
Si2 Si1 Si3 52.695(17) . . ?
Si4 Si1 Si3 53.859(17) . . ?
Si6 Si1 Si3 53.358(17) . . ?
N1 Si2 Br2 106.43(5) . . ?
N1 Si2 Si1 125.48(6) . . ?
Br2 Si2 Si1 113.04(2) . . ?
N1 Si2 Si3 121.18(6) . . ?
Br2 Si2 Si3 113.48(2) . . ?
Si1 Si2 Si3 74.73(2) . . ?
Si7 Si3 Si2 124.37(3) . . ?
Si7 Si3 Si6 133.41(3) . . ?
Si2 Si3 Si6 93.00(2) . . ?
Si7 Si3 Si4 123.08(3) . . ?
Si2 Si3 Si4 91.58(2) . . ?
Si6 Si3 Si4 76.65(2) . . ?
Si7 Si3 Si1 172.59(3) . . ?
Si2 Si3 Si1 52.578(18) . . ?
Si6 Si3 Si1 53.577(17) . . ?
Si4 Si3 Si1 52.975(17) . . ?
N2 Si4 Si1 125.86(5) . . ?
N2 Si4 Si3 122.08(6) . . ?
Si1 Si4 Si3 73.17(2) . . ?
N2 Si4 Si5 134.79(6) . . ?
Si1 Si4 Si5 90.25(2) . . ?
Si3 Si4 Si5 91.48(2) . . ?
N3 Si5 N4 111.24(7) . . ?
N3 Si5 Si6 120.89(5) . . ?
N4 Si5 Si6 111.71(5) . . ?
N3 Si5 Si4 119.81(5) . . ?
N4 Si5 Si4 112.76(5) . . ?
Si6 Si5 Si4 76.32(2) . . ?
N5 Si6 Si3 124.97(6) . . ?
N5 Si6 Si1 125.01(5) . . ?
Si3 Si6 Si1 73.07(2) . . ?
N5 Si6 Si5 133.23(6) . . ?
Si3 Si6 Si5 92.00(2) . . ?
Si1 Si6 Si5 89.94(2) . . ?
Br4 Si7 Br5 106.31(2) . . ?
Br4 Si7 Br3 108.37(2) . . ?
Br5 Si7 Br3 107.72(2) . . ?
Br4 Si7 Si3 110.02(2) . . ?
Br5 Si7 Si3 113.21(2) . . ?
Br3 Si7 Si3 110.99(2) . . ?
N1 Si8 C8 108.43(8) . . ?
N1 Si8 C9 111.05(8) . . ?
C8 Si8 C9 108.34(9) . . ?
N1 Si8 C7 108.55(9) . . ?
C8 Si8 C7 112.00(10) . . ?
C9 Si8 C7 108.49(10) . . ?
N2 Si9 C18 109.42(8) . . ?
N2 Si9 C16 110.46(8) . . ?
C18 Si9 C16 110.02(10) . . ?
N2 Si9 C17 111.16(8) . . ?
C18 Si9 C17 109.16(11) . . ?
C16 Si9 C17 106.56(9) . . ?
N3 Si10 C27 111.17(8) . . ?
N3 Si10 C26 108.68(8) . . ?
C27 Si10 C26 106.44(9) . . ?
N3 Si10 C25 110.70(8) . . ?
C27 Si10 C25 111.75(9) . . ?
C26 Si10 C25 107.91(9) . . ?
N4 Si11 C35 110.65(8) . . ?
N4 Si11 C34 110.67(8) . . ?
C35 Si11 C34 109.06(9) . . ?
N4 Si11 C36 109.92(8) . . ?
C35 Si11 C36 106.03(9) . . ?
C34 Si11 C36 110.40(9) . . ?
N5 Si12 C44 110.29(8) . . ?
N5 Si12 C43 110.23(9) . . ?
C44 Si12 C43 108.70(11) . . ?
N5 Si12 C45 111.09(9) . . ?
C44 Si12 C45 109.43(11) . . ?
C43 Si12 C45 107.02(9) . . ?
C1 N1 Si2 114.94(11) . . ?
C1 N1 Si8 116.45(11) . . ?
Si2 N1 Si8 126.05(9) . . ?
C10 N2 Si4 117.04(11) . . ?
C10 N2 Si9 111.08(11) . . ?
Si4 N2 Si9 131.54(9) . . ?
C19 N3 Si5 113.22(11) . . ?
C19 N3 Si10 110.23(11) . . ?
Si5 N3 Si10 136.36(9) . . ?
C28 N4 Si5 116.24(11) . . ?
C28 N4 Si11 112.35(11) . . ?
Si5 N4 Si11 131.07(9) . . ?
C37 N5 Si6 117.53(11) . . ?
C37 N5 Si12 110.83(11) . . ?
Si6 N5 Si12 131.46(9) . . ?
C2 C1 C6 119.00(18) . . ?
C2 C1 N1 119.54(17) . . ?
C6 C1 N1 121.46(17) . . ?
C1 C2 C3 120.2(2) . . ?
C4 C3 C2 120.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 120.5(2) . . ?
C5 C6 C1 120.33(19) . . ?
C15 C10 C11 119.48(17) . . ?
C15 C10 N2 120.25(16) . . ?
C11 C10 N2 120.14(16) . . ?
C12 C11 C10 120.09(19) . . ?
C13 C12 C11 120.2(2) . . ?
C14 C13 C12 120.21(19) . . ?
C13 C14 C15 120.2(2) . . ?
C10 C15 C14 119.85(19) . . ?
C20 C19 C24 119.43(17) . . ?
C20 C19 N3 118.95(16) . . ?
C24 C19 N3 121.47(16) . . ?
C21 C20 C19 120.46(18) . . ?
C22 C21 C20 119.95(19) . . ?
C21 C22 C23 120.13(19) . . ?
C22 C23 C24 119.78(19) . . ?
C19 C24 C23 120.25(19) . . ?
C33 C28 C29 118.78(17) . . ?
C33 C28 N4 120.70(16) . . ?
C29 C28 N4 120.41(16) . . ?
C30 C29 C28 120.19(18) . . ?
C31 C30 C29 120.75(19) . . ?
C30 C31 C32 119.21(19) . . ?
C31 C32 C33 120.24(18) . . ?
C28 C33 C32 120.80(18) . . ?
C38 C37 C42 119.30(16) . . ?
C38 C37 N5 120.27(16) . . ?
C42 C37 N5 120.39(16) . . ?
C37 C38 C39 120.00(17) . . ?
C40 C39 C38 120.48(18) . . ?
C39 C40 C41 119.75(18) . . ?
C40 C41 C42 120.32(18) . . ?
C41 C42 C37 120.15(18) . . ?
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 2.2466(5) . ?
Br2 Si2 2.2579(5) . ?
Br3 Si7 2.2192(5) . ?
Br4 Si7 2.2043(5) . ?
Br5 Si7 2.2095(5) . ?
Si1 Si2 2.3327(7) . ?
Si1 Si4 2.3635(6) . ?
Si1 Si6 2.3833(6) . ?
Si1 Si3 2.8335(7) . ?
Si2 N1 1.7190(15) . ?
Si2 Si3 2.3364(7) . ?
Si3 Si7 2.3125(7) . ?
Si3 Si6 2.3766(7) . ?
Si3 Si4 2.3907(6) . ?
Si4 N2 1.7345(15) . ?
Si4 Si5 2.3958(6) . ?
Si5 N3 1.7393(15) . ?
Si5 N4 1.7441(15) . ?
Si5 Si6 2.3888(6) . ?
Si6 N5 1.7326(15) . ?
Si8 N1 1.7617(15) . ?
Si8 C8 1.858(2) . ?
Si8 C9 1.860(2) . ?
Si8 C7 1.865(2) . ?
Si9 N2 1.7641(15) . ?
Si9 C18 1.857(2) . ?
Si9 C16 1.859(2) . ?
Si9 C17 1.864(2) . ?
Si10 N3 1.7649(15) . ?
Si10 C27 1.8557(19) . ?
Si10 C26 1.8636(19) . ?
Si10 C25 1.8674(19) . ?
Si11 N4 1.7599(15) . ?
Si11 C35 1.861(2) . ?
Si11 C34 1.864(2) . ?
Si11 C36 1.866(2) . ?
Si12 N5 1.7638(15) . ?
Si12 C44 1.845(2) . ?
Si12 C43 1.859(2) . ?
Si12 C45 1.865(2) . ?
N1 C1 1.449(2) . ?
N2 C10 1.451(2) . ?
N3 C19 1.452(2) . ?
N4 C28 1.447(2) . ?
N5 C37 1.451(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.377(3) . ?
C5 C6 1.387(3) . ?
C10 C15 1.393(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.395(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.394(3) . ?
C28 C33 1.387(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.388(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.393(3) . ?
C38 C39 1.391(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.383(3) . ?
C41 C42 1.389(3) . ?
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
Br2 Si2 N1 C1 93.32(12) . . . . ?
Si1 Si2 N1 C1 -131.34(11) . . . . ?
Si3 Si2 N1 C1 -38.29(14) . . . . ?
Br2 Si2 N1 Si8 -67.78(11) . . . . ?
Si1 Si2 N1 Si8 67.55(12) . . . . ?
Si3 Si2 N1 Si8 160.61(7) . . . . ?
C8 Si8 N1 C1 -171.90(13) . . . . ?
C9 Si8 N1 C1 -52.97(15) . . . . ?
C7 Si8 N1 C1 66.21(15) . . . . ?
C8 Si8 N1 Si2 -11.04(14) . . . . ?
C9 Si8 N1 Si2 107.88(12) . . . . ?
C7 Si8 N1 Si2 -132.93(12) . . . . ?
Si1 Si4 N2 C10 -138.20(11) . . . . ?
Si3 Si4 N2 C10 -46.40(14) . . . . ?
Si5 Si4 N2 C10 85.31(14) . . . . ?
Si1 Si4 N2 Si9 34.40(14) . . . . ?
Si3 Si4 N2 Si9 126.20(10) . . . . ?
Si5 Si4 N2 Si9 -102.09(11) . . . . ?
C18 Si9 N2 C10 179.09(13) . . . . ?
C16 Si9 N2 C10 57.82(14) . . . . ?
C17 Si9 N2 C10 -60.27(14) . . . . ?
C18 Si9 N2 Si4 6.16(15) . . . . ?
C16 Si9 N2 Si4 -115.12(13) . . . . ?
C17 Si9 N2 Si4 126.80(13) . . . . ?
N4 Si5 N3 C19 -58.99(14) . . . . ?
Si6 Si5 N3 C19 166.97(10) . . . . ?
Si4 Si5 N3 C19 75.52(13) . . . . ?
N4 Si5 N3 Si10 115.47(13) . . . . ?
Si6 Si5 N3 Si10 -18.56(16) . . . . ?
Si4 Si5 N3 Si10 -110.01(12) . . . . ?
C27 Si10 N3 C19 -145.01(12) . . . . ?
C26 Si10 N3 C19 -28.19(14) . . . . ?
C25 Si10 N3 C19 90.16(13) . . . . ?
C27 Si10 N3 Si5 40.40(16) . . . . ?
C26 Si10 N3 Si5 157.23(13) . . . . ?
C25 Si10 N3 Si5 -84.43(15) . . . . ?
N3 Si5 N4 C28 -87.54(13) . . . . ?
Si6 Si5 N4 C28 50.85(13) . . . . ?
Si4 Si5 N4 C28 134.60(11) . . . . ?
N3 Si5 N4 Si11 85.21(12) . . . . ?
Si6 Si5 N4 Si11 -136.40(10) . . . . ?
Si4 Si5 N4 Si11 -52.65(12) . . . . ?
C35 Si11 N4 C28 -71.31(14) . . . . ?
C34 Si11 N4 C28 167.69(12) . . . . ?
C36 Si11 N4 C28 45.47(14) . . . . ?
C35 Si11 N4 Si5 115.73(12) . . . . ?
C34 Si11 N4 Si5 -5.28(14) . . . . ?
C36 Si11 N4 Si5 -127.49(12) . . . . ?
Si3 Si6 N5 C37 76.86(14) . . . . ?
Si1 Si6 N5 C37 170.06(10) . . . . ?
Si5 Si6 N5 C37 -58.89(15) . . . . ?
Si3 Si6 N5 Si12 -108.51(11) . . . . ?
Si1 Si6 N5 Si12 -15.30(15) . . . . ?
Si5 Si6 N5 Si12 115.74(10) . . . . ?
C44 Si12 N5 C37 -179.52(14) . . . . ?
C43 Si12 N5 C37 60.44(14) . . . . ?
C45 Si12 N5 C37 -58.01(14) . . . . ?
C44 Si12 N5 Si6 5.57(16) . . . . ?
C43 Si12 N5 Si6 -114.47(13) . . . . ?
C45 Si12 N5 Si6 127.08(12) . . . . ?
Si2 N1 C1 C2 98.55(18) . . . . ?
Si8 N1 C1 C2 -98.45(18) . . . . ?
Si2 N1 C1 C6 -81.28(19) . . . . ?
Si8 N1 C1 C6 81.7(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 179.55(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
N1 C1 C6 C5 -179.54(18) . . . . ?
Si4 N2 C10 C15 -103.09(17) . . . . ?
Si9 N2 C10 C15 82.84(18) . . . . ?
Si4 N2 C10 C11 81.02(18) . . . . ?
Si9 N2 C10 C11 -93.05(17) . . . . ?
C15 C10 C11 C12 0.2(3) . . . . ?
N2 C10 C11 C12 176.15(17) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
N2 C10 C15 C14 -176.98(16) . . . . ?
C13 C14 C15 C10 1.3(3) . . . . ?
Si5 N3 C19 C20 -88.54(17) . . . . ?
Si10 N3 C19 C20 95.53(17) . . . . ?
Si5 N3 C19 C24 95.97(18) . . . . ?
Si10 N3 C19 C24 -79.96(18) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
N3 C19 C20 C21 -175.44(16) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
N3 C19 C24 C23 175.73(17) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
Si5 N4 C28 C33 77.94(19) . . . . ?
Si11 N4 C28 C33 -96.15(17) . . . . ?
Si5 N4 C28 C29 -105.84(17) . . . . ?
Si11 N4 C28 C29 80.07(18) . . . . ?
C33 C28 C29 C30 1.6(3) . . . . ?
N4 C28 C29 C30 -174.73(17) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
N4 C28 C33 C32 175.20(17) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
Si6 N5 C37 C38 87.34(18) . . . . ?
Si12 N5 C37 C38 -88.35(17) . . . . ?
Si6 N5 C37 C42 -95.02(18) . . . . ?
Si12 N5 C37 C42 89.29(18) . . . . ?
C42 C37 C38 C39 -0.2(3) . . . . ?
N5 C37 C38 C39 177.51(16) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 C37 -0.3(3) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
N5 C37 C42 C41 -177.28(17) . . . . ?
