#------------------------------------------------------------------------------
#$Date: 2023-02-22 11:14:10 +0200 (Wed, 22 Feb 2023) $
#$Revision: 281086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712361.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_7712361
loop_
_publ_author_name
'Hädinger, Pauline'
'Hinz, Alexander'
_publ_section_title
;
 Reactivity of Pt(0) bromosilylene complexes towards ethylene
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              2214
_journal_page_last               2218
_journal_paper_doi               10.1039/D3DT00170A
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '0.83 (C48 H65 N Si), 0.17 (C48 H64 N Si Br)'
_chemical_formula_sum            'C48 H64.83 Br0.17 N Si'
_chemical_formula_weight         697.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.984(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9653(9)
_cell_length_b                   15.3055(9)
_cell_length_c                   20.3949(15)
_cell_measurement_reflns_used    26849
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      1.69
_cell_volume                     4230.1(5)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      ' 691 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.682
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             1519
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8274
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0777P)²+4.0599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5573
_reflns_number_total             8274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00170a2.cif
_cod_data_source_block           MM238_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712361
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.973
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.42912(14) 0.64406(13) 0.77548(9) 0.0360(8) Uani 0.1717(18) 1 d . . P A
1
H1 H 0.452(3) 0.605(3) 0.765(2) 0.054 Uiso 0.8283(18) 1 d . U P A 2
H2 H 0.382(2) 0.462(2) 0.7658(16) 0.054 Uiso 1 1 d . U . . .
Si1 Si 0.43203(6) 0.52078(6) 0.73085(4) 0.0349(2) Uani 1 1 d . . . . .
N1 N 0.36258(15) 0.53559(14) 0.64738(11) 0.0233(5) Uani 1 1 d . . . . .
C1 C 0.41599(19) 0.57310(16) 0.60470(13) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.51634(18) 0.56303(16) 0.60907(12) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.55219(19) 0.61017(16) 0.56169(13) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.620448 0.605454 0.562982 0.027 Uiso 1 1 calc R U . . .
C4 C 0.49411(18) 0.66405(16) 0.51231(13) 0.0222(6) Uani 1 1 d . . . . .
C5 C 0.39415(19) 0.67106(16) 0.50945(13) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.352961 0.706758 0.476124 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35497(18) 0.62575(16) 0.55544(12) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.25765(18) 0.62143(16) 0.56820(12) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.16790(18) 0.66137(16) 0.53807(13) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.163325 0.698831 0.500291 0.026 Uiso 1 1 calc R U . . .
C9 C 0.08623(18) 0.64668(16) 0.56286(13) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.09584(19) 0.59086(16) 0.61838(13) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.039297 0.580494 0.635437 0.028 Uiso 1 1 calc R U . . .
C11 C 0.18328(19) 0.54990(16) 0.64983(13) 0.0222(6) Uani 1 1 d . . . . .
C12 C 0.26494(19) 0.56644(16) 0.62408(13) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.58061(18) 0.50651(16) 0.66094(13) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.55535(19) 0.48294(17) 0.72104(13) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.62221(19) 0.43077(17) 0.76887(13) 0.0265(6) Uani 1 1 d . . . . .
C16 C 0.71039(19) 0.40735(17) 0.75476(13) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.755773 0.373925 0.787391 0.032 Uiso 1 1 calc R U . . .
C17 C 0.73646(18) 0.42981(16) 0.69569(13) 0.0233(6) Uani 1 1 d . . . . .
C18 C 0.66962(18) 0.47757(16) 0.64895(13) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.684436 0.491379 0.607069 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6012(2) 0.3989(2) 0.83580(14) 0.0355(7) Uani 1 1 d . . . . .
C20 C 0.5241(3) 0.3247(2) 0.82057(17) 0.0525(9) Uani 1 1 d . . . . .
H20A H 0.511530 0.303305 0.862998 0.079 Uiso 1 1 calc R U . . .
H20B H 0.549317 0.276764 0.797626 0.079 Uiso 1 1 calc R U . . .
H20C H 0.462614 0.346919 0.791426 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5709(3) 0.4735(3) 0.87498(15) 0.0486(9) Uani 1 1 d . . . . .
H21A H 0.567837 0.452911 0.919945 0.073 Uiso 1 1 calc R U . . .
H21B H 0.505807 0.495013 0.850859 0.073 Uiso 1 1 calc R U . . .
H21C H 0.619280 0.520795 0.879534 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6924(2) 0.3573(2) 0.88282(16) 0.0451(8) Uani 1 1 d . . . . .
H22A H 0.676420 0.339835 0.925185 0.068 Uiso 1 1 calc R U . . .
H22B H 0.746483 0.399764 0.892426 0.068 Uiso 1 1 calc R U . . .
H22C H 0.712376 0.305792 0.860895 0.068 Uiso 1 1 calc R U . . .
C23 C 0.83605(19) 0.39932(17) 0.68483(14) 0.0276(6) Uani 1 1 d . . . . .
C24 C 0.8325(2) 0.30102(19) 0.67327(17) 0.0397(8) Uani 1 1 d . . . . .
H24A H 0.895776 0.281198 0.665835 0.059 Uiso 1 1 calc R U . . .
H24B H 0.779524 0.287073 0.633520 0.059 Uiso 1 1 calc R U . . .
H24C H 0.819951 0.271496 0.713003 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9196(2) 0.4218(2) 0.74634(15) 0.0381(7) Uani 1 1 d . . . . .
H25A H 0.982832 0.403519 0.737981 0.057 Uiso 1 1 calc R U . . .
H25B H 0.908844 0.391304 0.786205 0.057 Uiso 1 1 calc R U . . .
H25C H 0.920535 0.485008 0.754203 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8593(2) 0.4443(2) 0.62382(16) 0.0378(7) Uani 1 1 d . . . . .
H26A H 0.924177 0.425245 0.618905 0.057 Uiso 1 1 calc R U . . .
H26B H 0.859751 0.507789 0.630320 0.057 Uiso 1 1 calc R U . . .
H26C H 0.808899 0.428916 0.583023 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5455(9) 0.7213(10) 0.4697(7) 0.0257(7) Uani 0.369(18) 1 d D U P B 1
C28 C 0.6549(9) 0.7047(9) 0.4795(9) 0.042(3) Uani 0.369(18) 1 d D U P B 1
H28A H 0.679540 0.738101 0.445999 0.062 Uiso 0.369(18) 1 calc R U P B 1
H28B H 0.666165 0.642286 0.473916 0.062 Uiso 0.369(18) 1 calc R U P B 1
H28C H 0.689895 0.723107 0.525063 0.062 Uiso 0.369(18) 1 calc R U P B 1
C29 C 0.4947(13) 0.7044(13) 0.3964(7) 0.051(3) Uani 0.369(18) 1 d D U P B 1
H29A H 0.520383 0.744715 0.367473 0.077 Uiso 0.369(18) 1 calc R U P B 1
H29B H 0.423438 0.713344 0.389557 0.077 Uiso 0.369(18) 1 calc R U P B 1
H29C H 0.507254 0.644058 0.384664 0.077 Uiso 0.369(18) 1 calc R U P B 1
C30 C 0.5311(11) 0.8179(9) 0.4856(8) 0.034(3) Uani 0.369(18) 1 d D U P B 1
H30A H 0.560480 0.854918 0.456479 0.051 Uiso 0.369(18) 1 calc R U P B 1
H30B H 0.563289 0.829645 0.533062 0.051 Uiso 0.369(18) 1 calc R U P B 1
H30C H 0.460464 0.830642 0.477465 0.051 Uiso 0.369(18) 1 calc R U P B 1
C27B C 0.5391(5) 0.7186(6) 0.4640(4) 0.0257(7) Uani 0.631(18) 1 d D U P B 2
C28B C 0.6324(7) 0.6760(8) 0.4543(5) 0.056(2) Uani 0.631(18) 1 d D U P B 2
H28D H 0.662325 0.713245 0.425531 0.084 Uiso 0.631(18) 1 calc R U P B 2
H28E H 0.616403 0.618937 0.432665 0.084 Uiso 0.631(18) 1 calc R U P B 2
H28F H 0.678960 0.668349 0.498282 0.084 Uiso 0.631(18) 1 calc R U P B 2
C29B C 0.4698(5) 0.7332(5) 0.3950(3) 0.0245(14) Uani 0.631(18) 1 d D U P B 2
H29D H 0.505243 0.763528 0.365613 0.037 Uiso 0.631(18) 1 calc R U P B 2
H29E H 0.413671 0.768871 0.399846 0.037 Uiso 0.631(18) 1 calc R U P B 2
H29F H 0.445957 0.676752 0.374894 0.037 Uiso 0.631(18) 1 calc R U P B 2
C30B C 0.5647(9) 0.8082(7) 0.4975(5) 0.053(2) Uani 0.631(18) 1 d D U P B 2
H30D H 0.590898 0.846207 0.467313 0.080 Uiso 0.631(18) 1 calc R U P B 2
H30E H 0.614491 0.800893 0.540172 0.080 Uiso 0.631(18) 1 calc R U P B 2
H30F H 0.505197 0.834536 0.506403 0.080 Uiso 0.631(18) 1 calc R U P B 2
C31 C -0.01566(19) 0.68509(17) 0.52993(13) 0.0258(6) Uani 1 1 d . . . . .
C32 C -0.0090(2) 0.7604(2) 0.48191(16) 0.0383(7) Uani 1 1 d . . . . .
H32A H -0.074659 0.785778 0.464555 0.057 Uiso 1 1 calc R U . . .
H32B H 0.016114 0.738424 0.444130 0.057 Uiso 1 1 calc R U . . .
H32C H 0.035867 0.805262 0.506296 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0797(2) 0.61268(19) 0.48961(15) 0.0340(7) Uani 1 1 d . . . . .
H33A H -0.145800 0.635599 0.469615 0.051 Uiso 1 1 calc R U . . .
H33B H -0.084471 0.563915 0.519795 0.051 Uiso 1 1 calc R U . . .
H33C H -0.049658 0.592215 0.453645 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0650(2) 0.71939(19) 0.58339(14) 0.0336(7) Uani 1 1 d . . . . .
H34A H -0.129367 0.744440 0.561476 0.050 Uiso 1 1 calc R U . . .
H34B H -0.023394 0.764545 0.610179 0.050 Uiso 1 1 calc R U . . .
H34C H -0.074147 0.671337 0.613054 0.050 Uiso 1 1 calc R U . . .
C35 C 0.18802(18) 0.49062(17) 0.70836(13) 0.0220(6) Uani 1 1 d . . . . .
C36 C 0.18376(18) 0.52466(16) 0.77032(13) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.175430 0.585787 0.774808 0.027 Uiso 1 1 calc R U . . .
C37 C 0.19146(18) 0.47096(17) 0.82592(13) 0.0237(6) Uani 1 1 d . . . . .
C38 C 0.20208(18) 0.38179(17) 0.81728(13) 0.0234(6) Uani 1 1 d . . . . .
H38 H 0.207192 0.344444 0.855181 0.028 Uiso 1 1 calc R U . . .
C39 C 0.20556(18) 0.34471(17) 0.75572(13) 0.0227(6) Uani 1 1 d . . . . .
C40 C 0.19873(18) 0.40095(17) 0.70144(13) 0.0231(6) Uani 1 1 d . . . . .
H40 H 0.201411 0.377793 0.658701 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1915(2) 0.51225(18) 0.89411(14) 0.0304(6) Uani 1 1 d . . . . .
C42 C 0.2826(3) 0.5710(2) 0.91551(17) 0.0527(9) Uani 1 1 d . . . . .
H42A H 0.280276 0.602268 0.957017 0.079 Uiso 1 1 calc R U . . .
H42B H 0.283523 0.613210 0.879547 0.079 Uiso 1 1 calc R U . . .
H42C H 0.342403 0.534995 0.923659 0.079 Uiso 1 1 calc R U . . .
C43 C 0.0992(3) 0.5678(2) 0.88754(17) 0.0485(9) Uani 1 1 d . . . . .
H43A H 0.101165 0.596647 0.930747 0.073 Uiso 1 1 calc R U . . .
H43B H 0.040603 0.530442 0.875236 0.073 Uiso 1 1 calc R U . . .
H43C H 0.096451 0.612070 0.852422 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1936(3) 0.4451(2) 0.94898(15) 0.0474(9) Uani 1 1 d . . . . .
H44A H 0.193664 0.474887 0.991512 0.071 Uiso 1 1 calc R U . . .
H44B H 0.253311 0.409326 0.954844 0.071 Uiso 1 1 calc R U . . .
H44C H 0.135241 0.407508 0.936091 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2131(2) 0.24560(17) 0.74709(13) 0.0260(6) Uani 1 1 d . . . . .
C46 C 0.1081(2) 0.20853(19) 0.72596(16) 0.0380(7) Uani 1 1 d . . . . .
H46A H 0.111130 0.145045 0.720559 0.057 Uiso 1 1 calc R U . . .
H46B H 0.073212 0.234879 0.683022 0.057 Uiso 1 1 calc R U . . .
H46C H 0.072721 0.221983 0.760808 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2677(2) 0.20161(18) 0.81260(14) 0.0335(7) Uani 1 1 d . . . . .
H47A H 0.274940 0.139128 0.804505 0.050 Uiso 1 1 calc R U . . .
H47B H 0.230030 0.209302 0.847006 0.050 Uiso 1 1 calc R U . . .
H47C H 0.333044 0.228149 0.828387 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2672(2) 0.2226(2) 0.69324(15) 0.0397(8) Uani 1 1 d . . . . .
H48A H 0.275844 0.159095 0.692120 0.060 Uiso 1 1 calc R U . . .
H48B H 0.331921 0.251062 0.703716 0.060 Uiso 1 1 calc R U . . .
H48C H 0.228640 0.242672 0.649102 0.060 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 C14 104.05(11) . . ?
N1 Si1 Br1 103.88(10) . . ?
C14 Si1 Br1 116.03(10) . . ?
N1 Si1 H1 110.3(18) . . ?
C14 Si1 H1 104.8(19) . . ?
N1 Si1 H2 110.1(13) . . ?
C14 Si1 H2 115.4(13) . . ?
Br1 Si1 H2 106.7(13) . . ?
H1 Si1 H2 112(2) . . ?
C1 N1 C12 105.7(2) . . ?
C1 N1 Si1 113.77(17) . . ?
C12 N1 Si1 129.10(17) . . ?
C2 C1 N1 126.5(2) . . ?
C2 C1 C6 122.5(2) . . ?
N1 C1 C6 111.0(2) . . ?
C1 C2 C3 115.1(2) . . ?
C1 C2 C13 122.4(2) . . ?
C3 C2 C13 122.6(2) . . ?
C2 C3 C4 124.2(2) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C27 122.5(5) . . ?
C3 C4 C27 118.5(5) . . ?
C5 C4 C27B 119.6(3) . . ?
C3 C4 C27B 121.7(3) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 133.6(2) . . ?
C1 C6 C7 106.2(2) . . ?
C8 C7 C12 120.1(2) . . ?
C8 C7 C6 133.1(2) . . ?
C12 C7 C6 106.7(2) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C31 122.7(2) . . ?
C10 C9 C31 119.0(2) . . ?
C11 C10 C9 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C35 120.7(2) . . ?
C12 C11 C35 122.2(2) . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 N1 128.7(2) . . ?
C7 C12 N1 110.4(2) . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 C2 118.0(2) . . ?
C14 C13 C2 122.3(2) . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 Si1 116.48(19) . . ?
C15 C14 Si1 124.7(2) . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 C19 118.2(2) . . ?
C14 C15 C19 123.5(2) . . ?
C15 C16 C17 123.6(2) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C23 123.4(2) . . ?
C16 C17 C23 119.3(2) . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C21 C19 C22 106.2(3) . . ?
C21 C19 C15 111.5(3) . . ?
C22 C19 C15 112.2(2) . . ?
C21 C19 C20 113.0(3) . . ?
C22 C19 C20 104.7(3) . . ?
C15 C19 C20 109.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 109.0(2) . . ?
C24 C23 C25 109.8(2) . . ?
C26 C23 C25 107.3(2) . . ?
C24 C23 C17 109.1(2) . . ?
C26 C23 C17 111.1(2) . . ?
C25 C23 C17 110.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 108.6(9) . . ?
C28 C27 C4 115.2(10) . . ?
C29 C27 C4 106.9(10) . . ?
C28 C27 C30 108.2(9) . . ?
C29 C27 C30 108.6(9) . . ?
C4 C27 C30 109.2(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C27B C29B 108.5(5) . . ?
C28B C27B C30B 109.1(6) . . ?
C29B C27B C30B 108.0(6) . . ?
C28B C27B C4 110.4(6) . . ?
C29B C27B C4 114.0(6) . . ?
C30B C27B C4 106.7(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C34 C31 C32 107.9(2) . . ?
C34 C31 C33 109.2(2) . . ?
C32 C31 C33 108.6(2) . . ?
C34 C31 C9 110.6(2) . . ?
C32 C31 C9 112.0(2) . . ?
C33 C31 C9 108.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 C11 120.0(2) . . ?
C40 C35 C11 120.3(2) . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C41 118.9(2) . . ?
C38 C37 C41 123.1(2) . . ?
C37 C38 C39 123.0(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.2(2) . . ?
C40 C39 C45 121.0(2) . . ?
C38 C39 C45 121.7(2) . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C44 C41 C43 108.0(3) . . ?
C44 C41 C37 112.8(2) . . ?
C43 C41 C37 109.7(2) . . ?
C44 C41 C42 108.7(3) . . ?
C43 C41 C42 108.9(3) . . ?
C37 C41 C42 108.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 107.5(2) . . ?
C48 C45 C39 111.9(2) . . ?
C47 C45 C39 111.7(2) . . ?
C48 C45 C46 108.7(2) . . ?
C47 C45 C46 108.9(2) . . ?
C39 C45 C46 108.1(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 2.100(2) . ?
Si1 N1 1.758(2) . ?
Si1 C14 1.873(3) . ?
Si1 H1 1.47(5) . ?
Si1 H2 1.43(3) . ?
N1 C1 1.399(3) . ?
N1 C12 1.413(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.404(3) . ?
C2 C3 1.392(4) . ?
C2 C13 1.488(3) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C27 1.530(17) . ?
C4 C27B 1.537(10) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(3) . ?
C9 C31 1.536(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C35 1.488(3) . ?
C13 C18 1.396(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.421(4) . ?
C15 C16 1.378(4) . ?
C15 C19 1.543(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 C23 1.533(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.512(5) . ?
C19 C22 1.534(4) . ?
C19 C20 1.544(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 1.522(4) . ?
C23 C26 1.524(4) . ?
C23 C25 1.532(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(8) . ?
C27 C29 1.515(8) . ?
C27 C30 1.536(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C28B 1.513(6) . ?
C27B C29B 1.520(6) . ?
C27B C30B 1.534(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C34 1.517(4) . ?
C31 C32 1.530(4) . ?
C31 C33 1.532(4) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.381(4) . ?
C35 C40 1.391(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C41 1.527(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 C45 1.534(4) . ?
C40 H40 0.9500 . ?
C41 C44 1.515(4) . ?
C41 C43 1.522(4) . ?
C41 C42 1.533(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.517(4) . ?
C45 C47 1.525(4) . ?
C45 C46 1.534(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
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
C14 Si1 N1 C1 -40.0(2) . . . . ?
Br1 Si1 N1 C1 81.81(18) . . . . ?
C14 Si1 N1 C12 -177.6(2) . . . . ?
Br1 Si1 N1 C12 -55.7(2) . . . . ?
C12 N1 C1 C2 178.5(2) . . . . ?
Si1 N1 C1 C2 31.5(3) . . . . ?
C12 N1 C1 C6 -0.4(3) . . . . ?
Si1 N1 C1 C6 -147.40(18) . . . . ?
N1 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
N1 C1 C2 C13 1.9(4) . . . . ?
C6 C1 C2 C13 -179.4(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C13 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C27 171.9(6) . . . . ?
C2 C3 C4 C27B 176.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C27 C4 C5 C6 -171.5(6) . . . . ?
C27B C4 C5 C6 -176.3(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
N1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C7 -178.6(2) . . . . ?
N1 C1 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C1 C6 C7 C8 177.7(3) . . . . ?
C5 C6 C7 C12 -177.4(3) . . . . ?
C1 C6 C7 C12 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C31 -177.0(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C31 C9 C10 C11 177.1(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C35 -179.4(2) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C35 C11 C12 C7 178.9(2) . . . . ?
C10 C11 C12 N1 178.0(2) . . . . ?
C35 C11 C12 N1 -2.3(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C6 C7 C12 C11 179.0(2) . . . . ?
C8 C7 C12 N1 -178.2(2) . . . . ?
C6 C7 C12 N1 0.0(3) . . . . ?
C1 N1 C12 C11 -178.7(3) . . . . ?
Si1 N1 C12 C11 -38.6(4) . . . . ?
C1 N1 C12 C7 0.2(3) . . . . ?
Si1 N1 C12 C7 140.3(2) . . . . ?
C1 C2 C13 C18 159.5(2) . . . . ?
C3 C2 C13 C18 -20.9(4) . . . . ?
C1 C2 C13 C14 -21.4(4) . . . . ?
C3 C2 C13 C14 158.1(2) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
C2 C13 C14 C15 -178.2(2) . . . . ?
C18 C13 C14 Si1 -177.40(19) . . . . ?
C2 C13 C14 Si1 3.6(3) . . . . ?
N1 Si1 C14 C13 24.3(2) . . . . ?
Br1 Si1 C14 C13 -89.1(2) . . . . ?
N1 Si1 C14 C15 -153.8(2) . . . . ?
Br1 Si1 C14 C15 92.8(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
Si1 C14 C15 C16 179.6(2) . . . . ?
C13 C14 C15 C19 -178.4(2) . . . . ?
Si1 C14 C15 C19 -0.3(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C19 C15 C16 C17 178.1(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C23 -179.3(2) . . . . ?
C16 C17 C18 C13 3.0(4) . . . . ?
C23 C17 C18 C13 -178.2(2) . . . . ?
C14 C13 C18 C17 -3.2(4) . . . . ?
C2 C13 C18 C17 175.8(2) . . . . ?
C16 C15 C19 C21 128.7(3) . . . . ?
C14 C15 C19 C21 -51.4(4) . . . . ?
C16 C15 C19 C22 9.7(4) . . . . ?
C14 C15 C19 C22 -170.3(3) . . . . ?
C16 C15 C19 C20 -105.8(3) . . . . ?
C14 C15 C19 C20 74.1(4) . . . . ?
C18 C17 C23 C24 -108.3(3) . . . . ?
C16 C17 C23 C24 70.4(3) . . . . ?
C18 C17 C23 C26 11.9(4) . . . . ?
C16 C17 C23 C26 -169.4(2) . . . . ?
C18 C17 C23 C25 130.8(3) . . . . ?
C16 C17 C23 C25 -50.4(3) . . . . ?
C5 C4 C27 C28 179.9(8) . . . . ?
C3 C4 C27 C28 7.7(12) . . . . ?
C5 C4 C27 C29 -59.4(11) . . . . ?
C3 C4 C27 C29 128.4(9) . . . . ?
C5 C4 C27 C30 57.9(11) . . . . ?
C3 C4 C27 C30 -114.2(10) . . . . ?
C5 C4 C27B C28B -156.2(6) . . . . ?
C3 C4 C27B C28B 26.9(7) . . . . ?
C5 C4 C27B C29B -33.8(8) . . . . ?
C3 C4 C27B C29B 149.3(5) . . . . ?
C5 C4 C27B C30B 85.3(7) . . . . ?
C3 C4 C27B C30B -91.6(6) . . . . ?
C8 C9 C31 C34 -137.4(3) . . . . ?
C10 C9 C31 C34 45.9(3) . . . . ?
C8 C9 C31 C32 -16.9(4) . . . . ?
C10 C9 C31 C32 166.3(2) . . . . ?
C8 C9 C31 C33 102.9(3) . . . . ?
C10 C9 C31 C33 -73.8(3) . . . . ?
C10 C11 C35 C36 -71.9(3) . . . . ?
C12 C11 C35 C36 108.4(3) . . . . ?
C10 C11 C35 C40 109.4(3) . . . . ?
C12 C11 C35 C40 -70.3(3) . . . . ?
C40 C35 C36 C37 1.0(4) . . . . ?
C11 C35 C36 C37 -177.8(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C35 C36 C37 C41 177.0(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C41 C37 C38 C39 -177.6(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C37 C38 C39 C45 -177.5(2) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C45 C39 C40 C35 177.5(2) . . . . ?
C36 C35 C40 C39 -0.2(4) . . . . ?
C11 C35 C40 C39 178.5(2) . . . . ?
C36 C37 C41 C44 176.2(3) . . . . ?
C38 C37 C41 C44 -5.9(4) . . . . ?
C36 C37 C41 C43 55.8(3) . . . . ?
C38 C37 C41 C43 -126.4(3) . . . . ?
C36 C37 C41 C42 -63.2(3) . . . . ?
C38 C37 C41 C42 114.7(3) . . . . ?
C40 C39 C45 C48 31.8(3) . . . . ?
C38 C39 C45 C48 -150.3(3) . . . . ?
C40 C39 C45 C47 152.4(2) . . . . ?
C38 C39 C45 C47 -29.7(3) . . . . ?
C40 C39 C45 C46 -87.8(3) . . . . ?
C38 C39 C45 C46 90.1(3) . . . . ?
