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#$Date: 2024-03-04 21:56:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132598.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_7132598
loop_
_publ_author_name
'Guthardt, Robin'
'Jones, Cameron'
_publ_section_title
;
 A bromo(boryloxy) silylene and its heavier analogues.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1583
_journal_page_last               1586
_journal_paper_doi               10.1039/d3cc05760g
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C67 H86 B3 Br N6 O2 Si'
_chemical_formula_weight         1147.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-23 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.384(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4979(4)
_cell_length_b                   20.9867(6)
_cell_length_c                   13.7765(5)
_cell_measurement_reflns_used    25985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      1.53
_cell_volume                     3220.10(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19502
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.914
_diffrn_reflns_theta_min         1.526
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.132(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0680
_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)+(0.1085P)²+3.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                10460
_reflns_number_total             12070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05760g2.cif
_cod_data_source_block           Cj1640
_cod_depositor_comments
'Adding full bibliography for 7132597--7132603.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7132598
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.959
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.50646(6) 0.54971(3) 0.40163(5) 0.0410(2) Uani 1 1 d . . . . .
Si1 Si 0.60291(17) 0.58270(9) 0.28923(14) 0.0340(4) Uani 1 1 d . . . . .
O1 O 0.7422(4) 0.5655(2) 0.3317(4) 0.0355(11) Uani 1 1 d . . . . .
N6 N 0.7577(5) 0.4046(3) 0.1236(4) 0.0302(12) Uani 1 1 d . . . . .
O2 O 0.5405(4) 0.5460(3) 0.1846(3) 0.0400(10) Uani 1 1 d . . . . .
N2 N 0.8179(5) 0.4592(2) 0.2975(4) 0.0305(11) Uani 1 1 d . . . . .
N4 N 0.8403(6) 0.4787(3) 0.6522(4) 0.0377(13) Uani 1 1 d . . . . .
N1 N 0.8341(5) 0.4883(3) 0.4659(4) 0.0331(12) Uani 1 1 d . . . . .
N5 N 0.8512(5) 0.5011(3) 0.1300(4) 0.0324(12) Uani 1 1 d . . . . .
C56 C 0.7120(6) 0.3428(3) 0.1410(5) 0.0331(14) Uani 1 1 d . . . . .
C19 C 0.7720(6) 0.4199(3) 0.0286(5) 0.0344(14) Uani 1 1 d . . . . .
H19 H 0.746887 0.394086 -0.029477 0.041 Uiso 1 1 calc R U . . .
C57 C 0.5937(7) 0.3368(3) 0.1444(5) 0.0377(15) Uani 1 1 d . . . . .
N3 N 0.8398(5) 0.5815(3) 0.5963(4) 0.0342(13) Uani 1 1 d . . . . .
C18 C 0.8269(6) 0.4767(3) 0.0320(5) 0.0348(14) Uani 1 1 d . . . . .
H18 H 0.846204 0.497294 -0.023415 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7416(7) 0.2303(3) 0.1656(6) 0.0431(17) Uani 1 1 d . . . . .
H60 H 0.791766 0.193723 0.173174 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8523(7) 0.5203(3) 0.7327(5) 0.0379(16) Uani 1 1 d . . . . .
H16 H 0.859181 0.507727 0.800147 0.045 Uiso 1 1 calc R U . . .
C61 C 0.7890(7) 0.2893(3) 0.1507(5) 0.0369(15) Uani 1 1 d . . . . .
C58 C 0.5500(8) 0.2756(3) 0.1583(6) 0.0437(17) Uani 1 1 d . . . . .
H58 H 0.468364 0.270301 0.159773 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9001(7) 0.4266(3) 0.4647(6) 0.0375(15) Uani 1 1 d . . . . .
H15A H 0.884467 0.396663 0.515503 0.045 Uiso 1 1 calc R U . . .
H15B H 0.987677 0.433929 0.477700 0.045 Uiso 1 1 calc R U . . .
C50 C 0.8052(7) 0.6365(3) 0.0850(6) 0.0410(16) Uani 1 1 d . . . . .
H50 H 0.745469 0.606151 0.100883 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8491(7) 0.4010(3) 0.3586(5) 0.0352(14) Uani 1 1 d . . . . .
H14A H 0.909715 0.375437 0.335985 0.042 Uiso 1 1 calc R U . . .
H14B H 0.777122 0.374441 0.355397 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5559(7) 0.6626(3) 0.2436(5) 0.0384(15) Uani 1 1 d . . . . .
C2 C 0.4709(6) 0.6524(3) 0.1527(5) 0.0361(14) Uani 1 1 d . . . . .
C32 C 0.8307(7) 0.4122(3) 0.6675(5) 0.0386(16) Uani 1 1 d . . . . .
C59 C 0.6250(8) 0.2234(4) 0.1697(6) 0.0485(19) Uani 1 1 d . . . . .
H59 H 0.595231 0.182399 0.180352 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5145(7) 0.5477(5) -0.0243(5) 0.0467(15) Uani 1 1 d . . . . .
H13 H 0.594016 0.545233 0.016903 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7520(7) 0.6872(3) 0.5603(5) 0.0378(15) Uani 1 1 d . . . . .
C37 C 0.9339(8) 0.3779(4) 0.7188(6) 0.0433(17) Uani 1 1 d . . . . .
C20 C 0.8408(7) 0.6434(3) 0.5522(5) 0.0374(15) Uani 1 1 d . . . . .
C25 C 0.9369(8) 0.6603(4) 0.5128(6) 0.0422(17) Uani 1 1 d . . . . .
C65 C 0.9173(7) 0.2947(4) 0.1428(6) 0.0438(17) Uani 1 1 d . . . . .
H65 H 0.938909 0.340913 0.146416 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6094(8) 0.4198(4) 0.5783(6) 0.0428(17) Uani 1 1 d . . . . .
H41 H 0.635191 0.450925 0.532808 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9239(9) 0.3124(4) 0.7291(7) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.992371 0.288417 0.762119 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7203(8) 0.3810(4) 0.6305(6) 0.0417(16) Uani 1 1 d . . . . .
B3 B 0.8067(7) 0.4559(4) 0.1907(5) 0.0294(14) Uani 1 1 d . . . . .
C45 C 0.9297(7) 0.6100(3) 0.1294(5) 0.0372(15) Uani 1 1 d . . . . .
C44 C 0.9486(6) 0.5460(4) 0.1569(5) 0.0353(13) Uani 1 1 d . . . . .
C4 C 0.5865(7) 0.7241(4) 0.2777(6) 0.0426(16) Uani 1 1 d . . . . .
H4 H 0.644126 0.731213 0.339344 0.051 Uiso 1 1 calc R U . . .
C49 C 1.0631(7) 0.5231(4) 0.2026(5) 0.0388(15) Uani 1 1 d . . . . .
C63 C 0.4692(8) 0.4028(4) 0.2299(7) 0.0501(19) Uani 1 1 d . . . . .
H63A H 0.421792 0.366055 0.241470 0.075 Uiso 1 1 calc R U . . .
H63B H 0.420249 0.441487 0.224183 0.075 Uiso 1 1 calc R U . . .
H63C H 0.540102 0.407240 0.286233 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8526(7) 0.5804(4) 0.7014(5) 0.0383(16) Uani 1 1 d . . . . .
H17 H 0.860245 0.616945 0.743139 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4211(7) 0.5662(3) 0.0164(5) 0.0412(17) Uani 1 1 d . . . . .
C5 C 0.5304(8) 0.7758(4) 0.2190(6) 0.0468(18) Uani 1 1 d . . . . .
H5 H 0.550790 0.818146 0.241258 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3057(8) 0.5676(3) -0.0436(6) 0.0461(18) Uani 1 1 d . . . . .
H9 H 0.241263 0.579429 -0.015549 0.055 Uiso 1 1 calc R U . . .
B1 B 0.7967(7) 0.5075(4) 0.3634(6) 0.0333(15) Uani 1 1 d . . . . .
C34 C 0.7150(8) 0.3158(4) 0.6431(6) 0.0477(18) Uani 1 1 d . . . . .
H34 H 0.641263 0.294066 0.618019 0.057 Uiso 1 1 calc R U . . .
C38 C 1.0522(8) 0.4108(4) 0.7620(6) 0.0472(18) Uani 1 1 d . . . . .
H38 H 1.042655 0.456635 0.741859 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7786(9) 0.6430(4) -0.0296(6) 0.051(2) Uani 1 1 d . . . . .
H52A H 0.837124 0.671995 -0.047021 0.077 Uiso 1 1 calc R U . . .
H52B H 0.697502 0.660089 -0.055374 0.077 Uiso 1 1 calc R U . . .
H52C H 0.784338 0.601079 -0.059385 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7873(8) 0.7014(4) 0.1301(7) 0.050(2) Uani 1 1 d . . . . .
H51A H 0.812082 0.698798 0.203352 0.075 Uiso 1 1 calc R U . . .
H51B H 0.702456 0.713497 0.108942 0.075 Uiso 1 1 calc R U . . .
H51C H 0.836073 0.733532 0.106748 0.075 Uiso 1 1 calc R U . . .
C53 C 1.0903(7) 0.4537(4) 0.2315(6) 0.0405(16) Uani 1 1 d . . . . .
H53 H 1.012402 0.432815 0.232707 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5089(7) 0.3929(3) 0.1335(6) 0.0411(16) Uani 1 1 d . . . . .
H62 H 0.554675 0.431692 0.122911 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8161(10) 0.2818(4) 0.6920(7) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.810873 0.237032 0.699982 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9432(9) 0.7232(4) 0.4810(6) 0.0486(19) Uani 1 1 d . . . . .
H24 H 1.006656 0.735788 0.452200 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6445(8) 0.6717(4) 0.6017(6) 0.0469(19) Uani 1 1 d . . . . .
H26 H 0.639743 0.624265 0.607196 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4442(7) 0.5833(4) 0.1256(5) 0.0396(15) Uani 1 1 d . . . . .
C66 C 1.0063(8) 0.2607(4) 0.2292(7) 0.055(2) Uani 1 1 d . . . . .
H66A H 0.991223 0.214659 0.224518 0.083 Uiso 1 1 calc R U . . .
H66B H 0.995670 0.276470 0.293373 0.083 Uiso 1 1 calc R U . . .
H66C H 1.088601 0.269179 0.224741 0.083 Uiso 1 1 calc R U . . .
C6 C 0.4464(8) 0.7657(4) 0.1300(6) 0.0470(18) Uani 1 1 d . . . . .
H6 H 0.409807 0.801222 0.091571 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4143(8) 0.7044(4) 0.0951(6) 0.0435(17) Uani 1 1 d . . . . .
H7 H 0.355532 0.697686 0.033972 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2826(7) 0.5520(5) -0.1439(6) 0.0523(18) Uani 1 1 d . . . . .
H10 H 0.202523 0.552670 -0.184139 0.063 Uiso 1 1 calc R U . . .
C29 C 1.0371(8) 0.6141(4) 0.5102(7) 0.0485(19) Uani 1 1 d . . . . .
H29 H 0.999245 0.571129 0.495288 0.058 Uiso 1 1 calc R U . . .
C46 C 1.0303(7) 0.6494(4) 0.1427(6) 0.0422(16) Uani 1 1 d . . . . .
H46 H 1.019540 0.692879 0.123158 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5106(9) 0.3784(4) 0.5137(8) 0.054(2) Uani 1 1 d . . . . .
H43A H 0.545041 0.350901 0.470640 0.082 Uiso 1 1 calc R U . . .
H43B H 0.448941 0.405833 0.472059 0.082 Uiso 1 1 calc R U . . .
H43C H 0.474355 0.352069 0.557104 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3765(9) 0.5353(4) -0.1862(6) 0.054(2) Uani 1 1 d . . . . .
H11 H 0.361800 0.525781 -0.255618 0.065 Uiso 1 1 calc R U . . .
C48 C 1.1608(7) 0.5647(4) 0.2151(6) 0.0428(18) Uani 1 1 d . . . . .
H48 H 1.239427 0.549862 0.245786 0.051 Uiso 1 1 calc R U . . .
C64 C 0.4016(8) 0.3861(4) 0.0414(7) 0.0509(19) Uani 1 1 d . . . . .
H64A H 0.431172 0.382277 -0.019193 0.076 Uiso 1 1 calc R U . . .
H64B H 0.350059 0.423773 0.036088 0.076 Uiso 1 1 calc R U . . .
H64C H 0.355461 0.347957 0.048861 0.076 Uiso 1 1 calc R U . . .
C67 C 0.9299(8) 0.2695(4) 0.0417(7) 0.0502(19) Uani 1 1 d . . . . .
H67A H 1.013241 0.274458 0.037438 0.075 Uiso 1 1 calc R U . . .
H67B H 0.876792 0.293691 -0.012467 0.075 Uiso 1 1 calc R U . . .
H67C H 0.907710 0.224368 0.035380 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8577(9) 0.7672(4) 0.4912(6) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.863798 0.809984 0.470668 0.064 Uiso 1 1 calc R U . . .
C47 C 1.1437(8) 0.6272(4) 0.1829(6) 0.0473(19) Uani 1 1 d . . . . .
H47 H 1.210739 0.654613 0.188822 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5253(9) 0.6951(4) 0.5342(7) 0.056(2) Uani 1 1 d . . . . .
H28A H 0.458591 0.679085 0.559821 0.084 Uiso 1 1 calc R U . . .
H28B H 0.517069 0.679357 0.465838 0.084 Uiso 1 1 calc R U . . .
H28C H 0.524092 0.741775 0.533780 0.084 Uiso 1 1 calc R U . . .
C40 C 1.0823(9) 0.4079(5) 0.8777(6) 0.056(2) Uani 1 1 d . . . . .
H40A H 1.017618 0.428041 0.901453 0.083 Uiso 1 1 calc R U . . .
H40B H 1.157837 0.430547 0.905440 0.083 Uiso 1 1 calc R U . . .
H40C H 1.090670 0.363341 0.899520 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5617(9) 0.4579(4) 0.6542(7) 0.054(2) Uani 1 1 d . . . . .
H42A H 0.541058 0.428786 0.702974 0.081 Uiso 1 1 calc R U . . .
H42B H 0.490004 0.481569 0.619415 0.081 Uiso 1 1 calc R U . . .
H42C H 0.623448 0.487859 0.689079 0.081 Uiso 1 1 calc R U . . .
C31 C 1.1019(10) 0.6277(6) 0.4292(8) 0.071(3) Uani 1 1 d . . . . .
H31A H 1.144851 0.668322 0.443317 0.107 Uiso 1 1 calc R U . . .
H31B H 1.043405 0.630190 0.364030 0.107 Uiso 1 1 calc R U . . .
H31C H 1.159345 0.593442 0.427753 0.107 Uiso 1 1 calc R U . . .
C55 C 1.1742(9) 0.4449(5) 0.3342(7) 0.056(2) Uani 1 1 d . . . . .
H55A H 1.254594 0.459856 0.333285 0.084 Uiso 1 1 calc R U . . .
H55B H 1.177818 0.399623 0.352328 0.084 Uiso 1 1 calc R U . . .
H55C H 1.144410 0.469430 0.383560 0.084 Uiso 1 1 calc R U . . .
B2 B 0.8356(7) 0.5153(4) 0.5626(6) 0.0327(16) Uani 1 1 d . . . . .
C27 C 0.6549(10) 0.6997(5) 0.7054(7) 0.060(2) Uani 1 1 d . . . . .
H27A H 0.666526 0.745872 0.703205 0.090 Uiso 1 1 calc R U . . .
H27B H 0.723548 0.680500 0.753128 0.090 Uiso 1 1 calc R U . . .
H27C H 0.581205 0.690736 0.726524 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4919(9) 0.5330(4) -0.1249(7) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.556534 0.520991 -0.152531 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7646(8) 0.7498(4) 0.5305(6) 0.0488(19) Uani 1 1 d . . . . .
H22 H 0.707264 0.780852 0.537714 0.059 Uiso 1 1 calc R U . . .
C54 C 1.1384(8) 0.4201(4) 0.1508(7) 0.053(2) Uani 1 1 d . . . . .
H54A H 1.076366 0.419980 0.087443 0.079 Uiso 1 1 calc R U . . .
H54B H 1.159930 0.376053 0.171494 0.079 Uiso 1 1 calc R U . . .
H54C H 1.209543 0.442620 0.141752 0.079 Uiso 1 1 calc R U . . .
C39 C 1.1539(9) 0.3834(5) 0.7222(8) 0.059(2) Uani 1 1 d . . . . .
H39A H 1.159216 0.337328 0.734125 0.089 Uiso 1 1 calc R U . . .
H39B H 1.229843 0.403524 0.756819 0.089 Uiso 1 1 calc R U . . .
H39C H 1.138282 0.391712 0.650137 0.089 Uiso 1 1 calc R U . . .
C30 C 1.1212(11) 0.6100(7) 0.6123(8) 0.084(4) Uani 1 1 d . . . . .
H30A H 1.175781 0.573883 0.614596 0.126 Uiso 1 1 calc R U . . .
H30B H 1.074926 0.604034 0.662507 0.126 Uiso 1 1 calc R U . . .
H30C H 1.167856 0.649498 0.626521 0.126 Uiso 1 1 calc R U . . .
H1 H 0.373(6) 0.570(3) 0.141(5) 0.017(15) Uiso 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
O1 Si1 O2 113.3(3) . . ?
O1 Si1 C3 121.0(3) . . ?
O2 Si1 C3 95.9(3) . . ?
O1 Si1 Br1 107.52(19) . . ?
O2 Si1 Br1 106.3(2) . . ?
C3 Si1 Br1 111.7(2) . . ?
B1 O1 Si1 130.1(4) . . ?
C19 N6 C56 119.7(5) . . ?
C19 N6 B3 108.1(5) . . ?
C56 N6 B3 131.9(6) . . ?
C1 O2 Si1 110.5(5) . . ?
B1 N2 B3 134.2(6) . . ?
B1 N2 C14 106.3(5) . . ?
B3 N2 C14 119.3(5) . . ?
C16 N4 C32 119.6(6) . . ?
C16 N4 B2 108.9(6) . . ?
C32 N4 B2 131.4(6) . . ?
B1 N1 B2 137.2(6) . . ?
B1 N1 C15 105.1(5) . . ?
B2 N1 C15 117.2(6) . . ?
C18 N5 C44 116.2(5) . . ?
C18 N5 B3 107.7(6) . . ?
C44 N5 B3 130.4(6) . . ?
C57 C56 C61 121.6(6) . . ?
C57 C56 N6 119.5(6) . . ?
C61 C56 N6 118.9(6) . . ?
C18 C19 N6 109.6(6) . . ?
C18 C19 H19 125.2 . . ?
N6 C19 H19 125.2 . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 C62 122.9(7) . . ?
C58 C57 C62 118.6(7) . . ?
C17 N3 C20 116.0(6) . . ?
C17 N3 B2 107.1(5) . . ?
C20 N3 B2 136.8(6) . . ?
C19 C18 N5 109.6(6) . . ?
C19 C18 H18 125.2 . . ?
N5 C18 H18 125.2 . . ?
C59 C60 C61 121.8(7) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C17 C16 N4 110.0(6) . . ?
C17 C16 H16 125.0 . . ?
N4 C16 H16 125.0 . . ?
C60 C61 C56 117.5(7) . . ?
C60 C61 C65 120.2(7) . . ?
C56 C61 C65 122.3(6) . . ?
C59 C58 C57 120.4(7) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
N1 C15 C14 103.8(6) . . ?
N1 C15 H15A 111.0 . . ?
C14 C15 H15A 111.0 . . ?
N1 C15 H15B 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C45 C50 C51 111.8(7) . . ?
C45 C50 C52 112.0(7) . . ?
C51 C50 C52 108.9(7) . . ?
C45 C50 H50 108.0 . . ?
C51 C50 H50 108.0 . . ?
C52 C50 H50 108.0 . . ?
N2 C14 C15 103.7(5) . . ?
N2 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
N2 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 Si1 135.2(6) . . ?
C2 C3 Si1 104.4(5) . . ?
C3 C2 C7 120.5(7) . . ?
C3 C2 C1 114.9(6) . . ?
C7 C2 C1 124.5(7) . . ?
C33 C32 C37 120.8(7) . . ?
C33 C32 N4 120.0(7) . . ?
C37 C32 N4 119.1(7) . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C12 C13 C8 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
C22 C21 C20 117.7(7) . . ?
C22 C21 C26 117.8(7) . . ?
C20 C21 C26 124.5(7) . . ?
C36 C37 C32 118.2(8) . . ?
C36 C37 C38 120.1(7) . . ?
C32 C37 C38 121.7(7) . . ?
C25 C20 C21 121.9(6) . . ?
C25 C20 N3 119.1(7) . . ?
C21 C20 N3 118.5(7) . . ?
C20 C25 C24 118.1(7) . . ?
C20 C25 C29 121.9(7) . . ?
C24 C25 C29 119.9(7) . . ?
C61 C65 C67 110.8(6) . . ?
C61 C65 C66 112.5(7) . . ?
C67 C65 C66 110.5(7) . . ?
C61 C65 H65 107.6 . . ?
C67 C65 H65 107.6 . . ?
C66 C65 H65 107.6 . . ?
C42 C41 C43 110.8(7) . . ?
C42 C41 C33 110.8(7) . . ?
C43 C41 C33 112.6(7) . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
C33 C41 H41 107.5 . . ?
C35 C36 C37 120.9(8) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 C41 121.8(8) . . ?
C32 C33 C41 119.6(7) . . ?
N5 B3 N6 105.0(6) . . ?
N5 B3 N2 127.2(6) . . ?
N6 B3 N2 127.6(6) . . ?
C46 C45 C44 117.8(7) . . ?
C46 C45 C50 120.2(7) . . ?
C44 C45 C50 122.0(6) . . ?
C49 C44 C45 121.2(6) . . ?
C49 C44 N5 118.5(7) . . ?
C45 C44 N5 120.0(6) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C44 C49 C48 118.7(7) . . ?
C44 C49 C53 123.8(7) . . ?
C48 C49 C53 117.3(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C16 C17 N3 109.8(6) . . ?
C16 C17 H17 125.1 . . ?
N3 C17 H17 125.1 . . ?
C9 C8 C13 119.4(7) . . ?
C9 C8 C1 119.9(7) . . ?
C13 C8 C1 120.7(7) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O1 B1 N2 124.1(6) . . ?
O1 B1 N1 124.0(6) . . ?
N2 B1 N1 111.9(6) . . ?
C33 C34 C35 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C37 C38 C39 112.6(7) . . ?
C37 C38 C40 109.7(7) . . ?
C39 C38 C40 111.2(7) . . ?
C37 C38 H38 107.7 . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C55 C53 C49 113.8(7) . . ?
C55 C53 C54 111.2(7) . . ?
C49 C53 C54 109.8(7) . . ?
C55 C53 H53 107.3 . . ?
C49 C53 H53 107.3 . . ?
C54 C53 H53 107.3 . . ?
C57 C62 C63 110.2(7) . . ?
C57 C62 C64 112.0(6) . . ?
C63 C62 C64 112.3(7) . . ?
C57 C62 H62 107.4 . . ?
C63 C62 H62 107.4 . . ?
C64 C62 H62 107.4 . . ?
C36 C35 C34 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C23 C24 C25 120.3(8) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C21 C26 C27 112.9(7) . . ?
C21 C26 C28 113.0(7) . . ?
C27 C26 C28 107.2(7) . . ?
C21 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
O2 C1 C8 110.9(6) . . ?
O2 C1 C2 107.7(6) . . ?
C8 C1 C2 116.8(6) . . ?
O2 C1 H1 108(4) . . ?
C8 C1 H1 102(4) . . ?
C2 C1 H1 111(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.4(8) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C30 C29 C25 109.4(7) . . ?
C30 C29 C31 112.4(9) . . ?
C25 C29 C31 114.4(8) . . ?
C30 C29 H29 106.7 . . ?
C25 C29 H29 106.7 . . ?
C31 C29 H29 106.7 . . ?
C47 C46 C45 121.7(7) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
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 . . ?
C12 C11 C10 118.5(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C47 C48 C49 120.4(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C46 C47 C48 120.0(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 B2 N1 124.8(6) . . ?
N4 B2 N3 104.0(6) . . ?
N1 B2 N3 131.1(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C23 C22 C21 121.2(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 2.227(2) . ?
Si1 O1 1.604(5) . ?
Si1 O2 1.635(5) . ?
Si1 C3 1.826(7) . ?
O1 B1 1.389(9) . ?
N6 C19 1.397(9) . ?
N6 C56 1.440(9) . ?
N6 B3 1.440(9) . ?
O2 C1 1.433(9) . ?
N2 B1 1.422(9) . ?
N2 B3 1.446(9) . ?
N2 C14 1.475(8) . ?
N4 C16 1.391(9) . ?
N4 C32 1.421(9) . ?
N4 B2 1.442(10) . ?
N1 B1 1.429(10) . ?
N1 B2 1.443(10) . ?
N1 C15 1.503(8) . ?
N5 C18 1.406(9) . ?
N5 C44 1.439(9) . ?
N5 B3 1.440(9) . ?
C56 C57 1.378(10) . ?
C56 C61 1.416(10) . ?
C19 C18 1.345(10) . ?
C19 H19 0.9500 . ?
C57 C58 1.410(10) . ?
C57 C62 1.512(10) . ?
N3 C17 1.418(9) . ?
N3 C20 1.434(8) . ?
N3 B2 1.463(9) . ?
C18 H18 0.9500 . ?
C60 C59 1.364(12) . ?
C60 C61 1.390(10) . ?
C60 H60 0.9500 . ?
C16 C17 1.333(10) . ?
C16 H16 0.9500 . ?
C61 C65 1.510(11) . ?
C58 C59 1.380(12) . ?
C58 H58 0.9500 . ?
C15 C14 1.530(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C50 C45 1.516(11) . ?
C50 C51 1.533(11) . ?
C50 C52 1.538(11) . ?
C50 H50 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 C4 1.388(10) . ?
C3 C2 1.401(10) . ?
C2 C7 1.409(10) . ?
C2 C1 1.511(10) . ?
C32 C33 1.406(12) . ?
C32 C37 1.417(11) . ?
C59 H59 0.9500 . ?
C13 C12 1.380(11) . ?
C13 C8 1.384(11) . ?
C13 H13 0.9500 . ?
C21 C22 1.395(11) . ?
C21 C20 1.399(10) . ?
C21 C26 1.519(12) . ?
C37 C36 1.389(11) . ?
C37 C38 1.509(13) . ?
C20 C25 1.393(11) . ?
C25 C24 1.399(11) . ?
C25 C29 1.513(12) . ?
C65 C67 1.528(11) . ?
C65 C66 1.539(11) . ?
C65 H65 1.0000 . ?
C41 C42 1.523(12) . ?
C41 C43 1.527(12) . ?
C41 C33 1.533(11) . ?
C41 H41 1.0000 . ?
C36 C35 1.376(14) . ?
C36 H36 0.9500 . ?
C33 C34 1.382(10) . ?
C45 C46 1.397(11) . ?
C45 C44 1.398(11) . ?
C44 C49 1.396(10) . ?
C4 C5 1.410(11) . ?
C4 H4 0.9500 . ?
C49 C48 1.399(10) . ?
C49 C53 1.523(11) . ?
C63 C62 1.523(11) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C17 H17 0.9500 . ?
C8 C9 1.379(11) . ?
C8 C1 1.504(10) . ?
C5 C6 1.376(12) . ?
C5 H5 0.9500 . ?
C9 C10 1.380(11) . ?
C9 H9 0.9500 . ?
C34 C35 1.387(13) . ?
C34 H34 0.9500 . ?
C38 C39 1.522(13) . ?
C38 C40 1.546(11) . ?
C38 H38 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 C55 1.513(12) . ?
C53 C54 1.532(11) . ?
C53 H53 1.0000 . ?
C62 C64 1.540(12) . ?
C62 H62 1.0000 . ?
C35 H35 0.9500 . ?
C24 C23 1.380(13) . ?
C24 H24 0.9500 . ?
C26 C27 1.521(12) . ?
C26 C28 1.534(12) . ?
C26 H26 1.0000 . ?
C1 H1 0.93(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C6 C7 1.391(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C10 C11 1.394(13) . ?
C10 H10 0.9500 . ?
C29 C30 1.498(14) . ?
C29 C31 1.515(12) . ?
C29 H29 1.0000 . ?
C46 C47 1.366(12) . ?
C46 H46 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C11 C12 1.385(13) . ?
C11 H11 0.9500 . ?
C48 C47 1.383(11) . ?
C48 H48 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C23 C22 1.364(14) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O2 Si1 O1 B1 -62.4(6) . . . . ?
C3 Si1 O1 B1 -175.3(6) . . . . ?
Br1 Si1 O1 B1 54.8(6) . . . . ?
O1 Si1 O2 C1 -151.0(4) . . . . ?
C3 Si1 O2 C1 -23.5(5) . . . . ?
Br1 Si1 O2 C1 91.1(4) . . . . ?
C19 N6 C56 C57 -102.0(8) . . . . ?
B3 N6 C56 C57 85.6(9) . . . . ?
C19 N6 C56 C61 75.9(8) . . . . ?
B3 N6 C56 C61 -96.5(9) . . . . ?
C56 N6 C19 C18 -173.7(6) . . . . ?
B3 N6 C19 C18 0.3(8) . . . . ?
C61 C56 C57 C58 0.2(11) . . . . ?
N6 C56 C57 C58 178.0(6) . . . . ?
C61 C56 C57 C62 -179.5(7) . . . . ?
N6 C56 C57 C62 -1.7(10) . . . . ?
N6 C19 C18 N5 0.2(8) . . . . ?
C44 N5 C18 C19 155.5(6) . . . . ?
B3 N5 C18 C19 -0.6(8) . . . . ?
C32 N4 C16 C17 -176.3(7) . . . . ?
B2 N4 C16 C17 1.5(10) . . . . ?
C59 C60 C61 C56 0.8(11) . . . . ?
C59 C60 C61 C65 -177.7(7) . . . . ?
C57 C56 C61 C60 -1.0(10) . . . . ?
N6 C56 C61 C60 -178.9(6) . . . . ?
C57 C56 C61 C65 177.4(7) . . . . ?
N6 C56 C61 C65 -0.5(10) . . . . ?
C56 C57 C58 C59 1.0(11) . . . . ?
C62 C57 C58 C59 -179.3(7) . . . . ?
B1 N1 C15 C14 -23.9(7) . . . . ?
B2 N1 C15 C14 162.5(6) . . . . ?
B1 N2 C14 C15 -25.7(7) . . . . ?
B3 N2 C14 C15 158.5(6) . . . . ?
N1 C15 C14 N2 30.4(7) . . . . ?
O1 Si1 C3 C4 -45.1(9) . . . . ?
O2 Si1 C3 C4 -166.8(8) . . . . ?
Br1 Si1 C3 C4 83.0(8) . . . . ?
O1 Si1 C3 C2 133.9(5) . . . . ?
O2 Si1 C3 C2 12.2(5) . . . . ?
Br1 Si1 C3 C2 -98.0(5) . . . . ?
C4 C3 C2 C7 -0.7(11) . . . . ?
Si1 C3 C2 C7 -179.9(6) . . . . ?
C4 C3 C2 C1 -178.8(7) . . . . ?
Si1 C3 C2 C1 1.9(7) . . . . ?
C16 N4 C32 C33 108.2(8) . . . . ?
B2 N4 C32 C33 -69.1(11) . . . . ?
C16 N4 C32 C37 -72.7(9) . . . . ?
B2 N4 C32 C37 110.0(9) . . . . ?
C61 C60 C59 C58 0.4(13) . . . . ?
C57 C58 C59 C60 -1.3(12) . . . . ?
C33 C32 C37 C36 1.9(11) . . . . ?
N4 C32 C37 C36 -177.2(7) . . . . ?
C33 C32 C37 C38 -178.0(7) . . . . ?
N4 C32 C37 C38 2.9(11) . . . . ?
C22 C21 C20 C25 -2.1(11) . . . . ?
C26 C21 C20 C25 179.5(7) . . . . ?
C22 C21 C20 N3 170.6(7) . . . . ?
C26 C21 C20 N3 -7.8(11) . . . . ?
C17 N3 C20 C25 112.2(8) . . . . ?
B2 N3 C20 C25 -63.3(12) . . . . ?
C17 N3 C20 C21 -60.6(9) . . . . ?
B2 N3 C20 C21 123.8(9) . . . . ?
C21 C20 C25 C24 0.1(11) . . . . ?
N3 C20 C25 C24 -172.6(7) . . . . ?
C21 C20 C25 C29 176.0(7) . . . . ?
N3 C20 C25 C29 3.3(11) . . . . ?
C60 C61 C65 C67 74.0(9) . . . . ?
C56 C61 C65 C67 -104.4(8) . . . . ?
C60 C61 C65 C66 -50.2(9) . . . . ?
C56 C61 C65 C66 131.4(7) . . . . ?
C32 C37 C36 C35 -1.2(13) . . . . ?
C38 C37 C36 C35 178.6(8) . . . . ?
C37 C32 C33 C34 -1.6(11) . . . . ?
N4 C32 C33 C34 177.5(7) . . . . ?
C37 C32 C33 C41 178.0(7) . . . . ?
N4 C32 C33 C41 -2.9(10) . . . . ?
C42 C41 C33 C34 105.4(9) . . . . ?
C43 C41 C33 C34 -19.3(11) . . . . ?
C42 C41 C33 C32 -74.2(9) . . . . ?
C43 C41 C33 C32 161.1(7) . . . . ?
C18 N5 B3 N6 0.8(7) . . . . ?
C44 N5 B3 N6 -150.8(7) . . . . ?
C18 N5 B3 N2 176.2(6) . . . . ?
C44 N5 B3 N2 24.7(11) . . . . ?
C19 N6 B3 N5 -0.7(7) . . . . ?
C56 N6 B3 N5 172.4(7) . . . . ?
C19 N6 B3 N2 -176.1(6) . . . . ?
C56 N6 B3 N2 -3.0(12) . . . . ?
B1 N2 B3 N5 48.5(11) . . . . ?
C14 N2 B3 N5 -137.2(7) . . . . ?
B1 N2 B3 N6 -137.1(8) . . . . ?
C14 N2 B3 N6 37.3(10) . . . . ?
C51 C50 C45 C46 -44.0(10) . . . . ?
C52 C50 C45 C46 78.5(9) . . . . ?
C51 C50 C45 C44 137.0(7) . . . . ?
C52 C50 C45 C44 -100.5(8) . . . . ?
C46 C45 C44 C49 4.5(10) . . . . ?
C50 C45 C44 C49 -176.5(7) . . . . ?
C46 C45 C44 N5 -169.9(6) . . . . ?
C50 C45 C44 N5 9.1(10) . . . . ?
C18 N5 C44 C49 -92.8(7) . . . . ?
B3 N5 C44 C49 56.8(10) . . . . ?
C18 N5 C44 C45 81.7(8) . . . . ?
B3 N5 C44 C45 -128.7(7) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
Si1 C3 C4 C5 178.9(6) . . . . ?
C45 C44 C49 C48 -3.9(10) . . . . ?
N5 C44 C49 C48 170.5(6) . . . . ?
C45 C44 C49 C53 -178.1(6) . . . . ?
N5 C44 C49 C53 -3.7(10) . . . . ?
N4 C16 C17 N3 0.4(10) . . . . ?
C20 N3 C17 C16 -178.9(7) . . . . ?
B2 N3 C17 C16 -2.1(9) . . . . ?
C12 C13 C8 C9 2.1(13) . . . . ?
C12 C13 C8 C1 -179.2(7) . . . . ?
C3 C4 C5 C6 0.3(12) . . . . ?
C13 C8 C9 C10 -1.3(12) . . . . ?
C1 C8 C9 C10 -179.9(7) . . . . ?
Si1 O1 B1 N2 79.2(9) . . . . ?
Si1 O1 B1 N1 -98.3(8) . . . . ?
B3 N2 B1 O1 8.3(12) . . . . ?
C14 N2 B1 O1 -166.6(6) . . . . ?
B3 N2 B1 N1 -173.9(7) . . . . ?
C14 N2 B1 N1 11.2(8) . . . . ?
B2 N1 B1 O1 -2.1(13) . . . . ?
C15 N1 B1 O1 -173.7(7) . . . . ?
B2 N1 B1 N2 -179.9(7) . . . . ?
C15 N1 B1 N2 8.6(8) . . . . ?
C32 C33 C34 C35 0.6(12) . . . . ?
C41 C33 C34 C35 -179.0(8) . . . . ?
C36 C37 C38 C39 56.7(11) . . . . ?
C32 C37 C38 C39 -123.4(8) . . . . ?
C36 C37 C38 C40 -67.7(10) . . . . ?
C32 C37 C38 C40 112.2(8) . . . . ?
C44 C49 C53 C55 -136.4(7) . . . . ?
C48 C49 C53 C55 49.3(9) . . . . ?
C44 C49 C53 C54 98.3(8) . . . . ?
C48 C49 C53 C54 -76.0(8) . . . . ?
C56 C57 C62 C63 -115.7(8) . . . . ?
C58 C57 C62 C63 64.6(9) . . . . ?
C56 C57 C62 C64 118.5(8) . . . . ?
C58 C57 C62 C64 -61.2(9) . . . . ?
C37 C36 C35 C34 0.3(14) . . . . ?
C33 C34 C35 C36 0.1(14) . . . . ?
C20 C25 C24 C23 1.7(12) . . . . ?
C29 C25 C24 C23 -174.3(8) . . . . ?
C22 C21 C26 C27 -71.5(9) . . . . ?
C20 C21 C26 C27 106.9(9) . . . . ?
C22 C21 C26 C28 50.3(10) . . . . ?
C20 C21 C26 C28 -131.3(8) . . . . ?
Si1 O2 C1 C8 155.9(5) . . . . ?
Si1 O2 C1 C2 27.0(7) . . . . ?
C9 C8 C1 O2 145.5(7) . . . . ?
C13 C8 C1 O2 -33.2(10) . . . . ?
C9 C8 C1 C2 -90.7(9) . . . . ?
C13 C8 C1 C2 90.7(9) . . . . ?
C3 C2 C1 O2 -18.1(8) . . . . ?
C7 C2 C1 O2 163.9(7) . . . . ?
C3 C2 C1 C8 -143.5(7) . . . . ?
C7 C2 C1 C8 38.4(10) . . . . ?
C4 C5 C6 C7 0.1(13) . . . . ?
C5 C6 C7 C2 -0.8(12) . . . . ?
C3 C2 C7 C6 1.1(11) . . . . ?
C1 C2 C7 C6 179.0(7) . . . . ?
C8 C9 C10 C11 -0.8(13) . . . . ?
C20 C25 C29 C30 -78.0(11) . . . . ?
C24 C25 C29 C30 97.8(10) . . . . ?
C20 C25 C29 C31 154.8(8) . . . . ?
C24 C25 C29 C31 -29.3(12) . . . . ?
C44 C45 C46 C47 -1.3(11) . . . . ?
C50 C45 C46 C47 179.7(7) . . . . ?
C9 C10 C11 C12 1.9(13) . . . . ?
C44 C49 C48 C47 0.2(11) . . . . ?
C53 C49 C48 C47 174.8(7) . . . . ?
C25 C24 C23 C22 -1.3(13) . . . . ?
C45 C46 C47 C48 -2.3(12) . . . . ?
C49 C48 C47 C46 2.8(11) . . . . ?
C16 N4 B2 N1 174.3(7) . . . . ?
C32 N4 B2 N1 -8.3(13) . . . . ?
C16 N4 B2 N3 -2.7(8) . . . . ?
C32 N4 B2 N3 174.8(8) . . . . ?
B1 N1 B2 N4 157.5(8) . . . . ?
C15 N1 B2 N4 -31.7(11) . . . . ?
B1 N1 B2 N3 -26.4(15) . . . . ?
C15 N1 B2 N3 144.4(8) . . . . ?
C17 N3 B2 N4 2.9(8) . . . . ?
C20 N3 B2 N4 178.7(8) . . . . ?
C17 N3 B2 N1 -173.8(8) . . . . ?
C20 N3 B2 N1 2.0(15) . . . . ?
C8 C13 C12 C11 -1.0(14) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
C24 C23 C22 C21 -0.8(13) . . . . ?
C20 C21 C22 C23 2.5(11) . . . . ?
C26 C21 C22 C23 -179.0(8) . . . . ?
