#------------------------------------------------------------------------------
#$Date: 2023-08-10 00:55:26 +0300 (Thu, 10 Aug 2023) $
#$Revision: 285600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132011.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_7132011
loop_
_publ_author_name
'Zhu, Lizhao'
'Kinjo, Rei'
_publ_section_title
;
 Insertion of carbon monoxide into an unsymmetrical diborene to form an
 oxaborirane.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02844e
_journal_year                    2023
_chemical_formula_sum            'C56 H89 B4 Br N4 O2 Si2'
_chemical_formula_weight         1029.64
_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_update_record
;
2023-07-18 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.7304(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7671(7)
_cell_length_b                   22.9883(8)
_cell_length_c                   16.9632(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.9242
_cell_measurement_theta_min      2.3804
_cell_volume                     5985.6(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPAD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            125388
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         19103
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+8.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11934
_reflns_number_total             19103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02844e2.cif
_cod_data_source_block           rei1717m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7132011
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.57362(17) 0.40632(11) 0.39080(17) 0.0158(5) Uani d . . . 1.000000 . .
B B2 0.56802(16) 0.27769(11) 0.42421(17) 0.0145(5) Uani d . . . 1.000000 . .
B B3 0.64139(17) 0.24628(11) 0.39583(17) 0.0153(5) Uani d . . . 1.000000 . .
B B4 0.47981(17) 0.18566(12) 0.55891(17) 0.0175(5) Uani d . . . 1.000000 . .
Br Br1 1.05200(2) 0.12892(2) 0.42479(2) 0.02753(7) Uani d . . . 1.000000 . .
C C1 0.51187(14) 0.43251(9) 0.29893(15) 0.0145(4) Uani d . . . 1.000000 . .
C C2 0.4223(4) 0.4909(2) 0.3537(3) 0.0181(13) Uani d U P D 0.713(6) A 1
H H2 0.472490 0.480834 0.408745 0.022000 Uiso calc U P R 0.713(6) A 1
C C3 0.4132(2) 0.55661(14) 0.3516(2) 0.0243(9) Uani d U P D 0.713(6) A 1
H H3A 0.356578 0.567644 0.306906 0.036000 Uiso calc U P R 0.713(6) A 1
H H3B 0.459885 0.574198 0.338878 0.036000 Uiso calc U P R 0.713(6) A 1
H H3C 0.417068 0.570438 0.407715 0.036000 Uiso calc U P R 0.713(6) A 1
C C2A 0.4078(8) 0.5006(7) 0.3372(7) 0.018(3) Uani d U P D 0.287(6) A 2
H H2A 0.374404 0.535138 0.304797 0.022000 Uiso calc U P R 0.287(6) A 2
C C3A 0.4791(5) 0.5219(4) 0.4199(5) 0.025(2) Uani d U P D 0.287(6) A 2
H H3A1 0.453731 0.546977 0.450593 0.037000 Uiso calc U P R 0.287(6) A 2
H H3A2 0.521979 0.544077 0.406528 0.037000 Uiso calc U P R 0.287(6) A 2
H H3A3 0.507691 0.488560 0.456276 0.037000 Uiso calc U P R 0.287(6) A 2
C C4 0.34339(17) 0.45943(11) 0.35435(18) 0.0271(6) Uani d . . D 1.000000 . .
H H4A 0.329994 0.473996 0.401946 0.041000 Uiso calc U . R 1.000000 A 1
H H4B 0.355539 0.417620 0.361819 0.041000 Uiso calc U . R 1.000000 A 1
H H4C 0.293472 0.466252 0.299680 0.041000 Uiso calc U . R 1.000000 A 1
C C5 0.33179(16) 0.52194(11) 0.15245(17) 0.0243(5) Uani d . . . 1.000000 . .
H H5A 0.313086 0.520933 0.089789 0.037000 Uiso calc U . R 1.000000 . .
H H5B 0.348833 0.561687 0.173319 0.037000 Uiso calc U . R 1.000000 . .
H H5C 0.283661 0.509355 0.167220 0.037000 Uiso calc U . R 1.000000 . .
C C6 0.40745(15) 0.48219(10) 0.19352(15) 0.0174(5) Uani d . . . 1.000000 . .
C C7 0.45323(15) 0.45190(10) 0.15700(15) 0.0178(5) Uani d . . . 1.000000 . .
C C8 0.43976(17) 0.44919(12) 0.06464(16) 0.0268(6) Uani d . . . 1.000000 . .
H H8A 0.423902 0.409439 0.043160 0.040000 Uiso calc U . R 1.000000 . .
H H8B 0.493669 0.460437 0.059145 0.040000 Uiso calc U . R 1.000000 . .
H H8C 0.392866 0.475898 0.030942 0.040000 Uiso calc U . R 1.000000 . .
C C9 0.64878(18) 0.41648(12) 0.18978(19) 0.0303(6) Uani d . . . 1.000000 . .
H H9A 0.618238 0.425993 0.128568 0.045000 Uiso calc U . R 1.000000 . .
H H9B 0.699789 0.392386 0.198165 0.045000 Uiso calc U . R 1.000000 . .
H H9C 0.667635 0.452451 0.223163 0.045000 Uiso calc U . R 1.000000 . .
C C10 0.58772(15) 0.38323(10) 0.22001(16) 0.0190(5) Uani d . . . 1.000000 . .
H H10 0.623387 0.370783 0.280552 0.023000 Uiso calc U . R 1.000000 . .
C C11 0.55067(19) 0.32833(12) 0.16933(19) 0.0308(6) Uani d . . . 1.000000 . .
H H11A 0.512869 0.308958 0.192746 0.046000 Uiso calc U . R 1.000000 . .
H H11B 0.598402 0.302175 0.173612 0.046000 Uiso calc U . R 1.000000 . .
H H11C 0.516731 0.338273 0.108785 0.046000 Uiso calc U . R 1.000000 . .
C C12 0.65997(15) 0.44167(10) 0.44319(15) 0.0153(4) Uani d . . . 1.000000 . .
C C13 0.68050(16) 0.49378(10) 0.41370(16) 0.0202(5) Uani d . . . 1.000000 . .
H H13 0.640683 0.508970 0.360253 0.024000 Uiso calc U . R 1.000000 . .
C C14 0.75687(16) 0.52455(10) 0.45921(16) 0.0206(5) Uani d . . . 1.000000 . .
H H14 0.767961 0.559760 0.436074 0.025000 Uiso calc U . R 1.000000 . .
C C15 0.81712(14) 0.50446(10) 0.53804(15) 0.0160(4) Uani d . . . 1.000000 . .
C C16 0.79731(15) 0.45229(10) 0.56870(15) 0.0173(5) Uani d . . . 1.000000 . .
H H16 0.836821 0.437443 0.622545 0.021000 Uiso calc U . R 1.000000 . .
C C17 0.72163(15) 0.42177(10) 0.52260(15) 0.0171(5) Uani d . . . 1.000000 . .
H H17 0.711067 0.386257 0.545382 0.021000 Uiso calc U . R 1.000000 . .
C C18 0.90002(15) 0.53853(10) 0.59163(16) 0.0193(5) Uani d . . . 1.000000 . .
C C19 0.92154(17) 0.58506(12) 0.53908(18) 0.0273(6) Uani d . . . 1.000000 . .
H H19A 0.976191 0.604369 0.575230 0.041000 Uiso calc U . R 1.000000 . .
H H19B 0.874443 0.613821 0.518642 0.041000 Uiso calc U . R 1.000000 . .
H H19C 0.927801 0.566893 0.489620 0.041000 Uiso calc U . R 1.000000 . .
C C20 0.97862(17) 0.49767(13) 0.6293(2) 0.0350(7) Uani d . . . 1.000000 . .
H H20A 0.969111 0.470043 0.668713 0.053000 Uiso calc U . R 1.000000 . .
H H20B 1.031239 0.520519 0.660859 0.053000 Uiso calc U . R 1.000000 . .
H H20C 0.985754 0.476333 0.582592 0.053000 Uiso calc U . R 1.000000 . .
C C21 0.88586(18) 0.56859(12) 0.66617(17) 0.0290(6) Uani d . . . 1.000000 . .
H H21A 0.872670 0.539218 0.701056 0.043000 Uiso calc U . R 1.000000 . .
H H21B 0.837108 0.595950 0.642708 0.043000 Uiso calc U . R 1.000000 . .
H H21C 0.938805 0.589719 0.702158 0.043000 Uiso calc U . R 1.000000 . .
C C22 0.55943(14) 0.34231(10) 0.41107(14) 0.0143(4) Uani d . . . 1.000000 . .
C C23 0.52062(14) 0.25106(10) 0.47350(14) 0.0141(4) Uani d . . . 1.000000 . .
C C24 0.45389(15) 0.28223(10) 0.49782(15) 0.0162(4) Uani d . . . 1.000000 . .
H H24A 0.400003 0.289149 0.445710 0.019000 Uiso calc U . R 1.000000 . .
H H24B 0.477196 0.320340 0.524246 0.019000 Uiso calc U . R 1.000000 . .
C C25 0.43320(15) 0.24373(10) 0.56303(15) 0.0172(5) Uani d . . . 1.000000 . .
C C26 0.50086(19) 0.07893(11) 0.59057(18) 0.0282(6) Uani d . . . 1.000000 . .
H H26A 0.470539 0.066032 0.530769 0.042000 Uiso calc U . R 1.000000 . .
H H26B 0.487371 0.052350 0.628704 0.042000 Uiso calc U . R 1.000000 . .
H H26C 0.563835 0.079020 0.606140 0.042000 Uiso calc U . R 1.000000 . .
C C27 0.59740(19) 0.30052(16) 0.6943(2) 0.0478(9) Uani d . . . 1.000000 . .
H H27A 0.634027 0.265677 0.705793 0.072000 Uiso calc U . R 1.000000 . .
H H27B 0.619623 0.326335 0.744485 0.072000 Uiso calc U . R 1.000000 . .
H H27C 0.598518 0.320875 0.643998 0.072000 Uiso calc U . R 1.000000 . .
C C28 0.41940(18) 0.34570(11) 0.67365(17) 0.0260(6) Uani d . . . 1.000000 . .
H H28A 0.453326 0.369638 0.723790 0.039000 Uiso calc U . R 1.000000 . .
H H28B 0.364464 0.334252 0.676812 0.039000 Uiso calc U . R 1.000000 . .
H H28C 0.407050 0.368096 0.620869 0.039000 Uiso calc U . R 1.000000 . .
C C29 0.4902(3) 0.22955(15) 0.76253(19) 0.0503(10) Uani d . . . 1.000000 . .
H H29A 0.511674 0.191376 0.754226 0.076000 Uiso calc U . R 1.000000 . .
H H29B 0.432300 0.225226 0.763117 0.076000 Uiso calc U . R 1.000000 . .
H H29C 0.530302 0.246113 0.817436 0.076000 Uiso calc U . R 1.000000 . .
C C30 0.24680(18) 0.29574(14) 0.4824(2) 0.0391(7) Uani d . . . 1.000000 . .
H H30A 0.261010 0.312610 0.436622 0.059000 Uiso calc U . R 1.000000 . .
H H30B 0.260173 0.323932 0.529371 0.059000 Uiso calc U . R 1.000000 . .
H H30C 0.184667 0.286012 0.459442 0.059000 Uiso calc U . R 1.000000 . .
C C31 0.2821(2) 0.19634(16) 0.6093(2) 0.0452(8) Uani d . . . 1.000000 . .
H H31A 0.291875 0.225110 0.654929 0.068000 Uiso calc U . R 1.000000 . .
H H31B 0.318038 0.161888 0.633723 0.068000 Uiso calc U . R 1.000000 . .
H H31C 0.220522 0.185181 0.584076 0.068000 Uiso calc U . R 1.000000 . .
C C32 0.27949(18) 0.17597(14) 0.4320(2) 0.0376(7) Uani d . . . 1.000000 . .
H H32A 0.216513 0.169293 0.409776 0.056000 Uiso calc U . R 1.000000 . .
H H32B 0.310267 0.139043 0.451835 0.056000 Uiso calc U . R 1.000000 . .
H H32C 0.294388 0.192115 0.386179 0.056000 Uiso calc U . R 1.000000 . .
C C33 0.57828(15) 0.15139(10) 0.48444(15) 0.0156(4) Uani d . . . 1.000000 . .
C C34 0.66609(15) 0.14322(10) 0.54019(15) 0.0182(5) Uani d . . . 1.000000 . .
C C35 0.70948(17) 0.09578(11) 0.52464(17) 0.0252(5) Uani d . . . 1.000000 . .
H H35 0.768497 0.088669 0.561967 0.030000 Uiso calc U . R 1.000000 . .
C C36 0.66807(18) 0.05887(11) 0.45581(17) 0.0267(6) Uani d . . . 1.000000 . .
H H36 0.697914 0.025757 0.447855 0.032000 Uiso calc U . R 1.000000 . .
C C37 0.58380(18) 0.06988(10) 0.39874(17) 0.0237(5) Uani d . . . 1.000000 . .
H H37 0.557093 0.045329 0.350094 0.028000 Uiso calc U . R 1.000000 . .
C C38 0.53723(15) 0.11645(10) 0.41133(15) 0.0180(5) Uani d . . . 1.000000 . .
C C39 0.44543(15) 0.12928(11) 0.34558(16) 0.0215(5) Uani d . . . 1.000000 . .
H H39 0.420492 0.160414 0.370091 0.026000 Uiso calc U . R 1.000000 . .
C C40 0.38522(18) 0.07624(13) 0.32719(18) 0.0317(6) Uani d . . . 1.000000 . .
H H40A 0.407181 0.045294 0.301509 0.048000 Uiso calc U . R 1.000000 . .
H H40B 0.326325 0.087230 0.287167 0.048000 Uiso calc U . R 1.000000 . .
H H40C 0.383667 0.062273 0.381140 0.048000 Uiso calc U . R 1.000000 . .
C C41 0.44813(18) 0.15289(12) 0.26221(17) 0.0275(6) Uani d . . . 1.000000 . .
H H41A 0.482992 0.188593 0.274731 0.041000 Uiso calc U . R 1.000000 . .
H H41B 0.388737 0.161417 0.220812 0.041000 Uiso calc U . R 1.000000 . .
H H41C 0.474382 0.123775 0.237786 0.041000 Uiso calc U . R 1.000000 . .
C C42 0.71219(16) 0.18358(11) 0.61566(16) 0.0210(5) Uani d . . . 1.000000 . .
H H42 0.680050 0.221416 0.603424 0.025000 Uiso calc U . R 1.000000 . .
C C43 0.80618(18) 0.19580(13) 0.6278(2) 0.0337(7) Uani d . . . 1.000000 . .
H H43A 0.841129 0.160417 0.647918 0.050000 Uiso calc U . R 1.000000 . .
H H43B 0.830543 0.226807 0.670423 0.050000 Uiso calc U . R 1.000000 . .
H H43C 0.807044 0.207987 0.572771 0.050000 Uiso calc U . R 1.000000 . .
C C44 0.7109(2) 0.15892(14) 0.69871(18) 0.0358(7) Uani d . . . 1.000000 . .
H H44A 0.739757 0.120892 0.710672 0.054000 Uiso calc U . R 1.000000 . .
H H44B 0.650469 0.154541 0.692279 0.054000 Uiso calc U . R 1.000000 . .
H H44C 0.741718 0.185514 0.746494 0.054000 Uiso calc U . R 1.000000 . .
C C45 0.78062(14) 0.20659(10) 0.38188(15) 0.0153(4) Uani d . . . 1.000000 . .
C C46 0.85688(15) 0.23879(10) 0.42935(15) 0.0162(5) Uani d . . . 1.000000 . .
C C47 0.93739(15) 0.21527(10) 0.44031(15) 0.0179(5) Uani d . . . 1.000000 . .
H H47 0.989526 0.235947 0.472240 0.021000 Uiso calc U . R 1.000000 . .
C C48 0.94113(14) 0.16191(11) 0.40467(15) 0.0182(5) Uani d . . . 1.000000 . .
C C49 0.86710(14) 0.13150(10) 0.35455(14) 0.0166(4) Uani d . . . 1.000000 . .
H H49 0.871753 0.095486 0.329254 0.020000 Uiso calc U . R 1.000000 . .
C C50 0.78554(14) 0.15388(10) 0.34126(14) 0.0153(4) Uani d . . . 1.000000 . .
C C51 0.70227(15) 0.12418(11) 0.28214(16) 0.0206(5) Uani d . . . 1.000000 . .
H H51 0.660052 0.126202 0.310167 0.025000 Uiso calc U . R 1.000000 . .
C C52 0.71457(18) 0.06011(12) 0.26576(19) 0.0304(6) Uani d . . . 1.000000 . .
H H52A 0.751004 0.057027 0.232994 0.046000 Uiso calc U . R 1.000000 . .
H H52B 0.657648 0.042346 0.232851 0.046000 Uiso calc U . R 1.000000 . .
H H52C 0.742947 0.039856 0.320925 0.046000 Uiso calc U . R 1.000000 . .
C C53 0.66241(17) 0.15699(13) 0.19675(17) 0.0304(6) Uani d . . . 1.000000 . .
H H53A 0.652759 0.197680 0.207751 0.046000 Uiso calc U . R 1.000000 . .
H H53B 0.606701 0.139057 0.160243 0.046000 Uiso calc U . R 1.000000 . .
H H53C 0.702222 0.155274 0.167472 0.046000 Uiso calc U . R 1.000000 . .
C C54 0.84984(15) 0.29886(11) 0.46317(15) 0.0198(5) Uani d . . . 1.000000 . .
H H54 0.801603 0.297545 0.483562 0.024000 Uiso calc U . R 1.000000 . .
C C55 0.93152(17) 0.31873(11) 0.53838(17) 0.0259(6) Uani d . . . 1.000000 . .
H H55A 0.948040 0.289564 0.584346 0.039000 Uiso calc U . R 1.000000 . .
H H55B 0.920213 0.355949 0.560137 0.039000 Uiso calc U . R 1.000000 . .
H H55C 0.979009 0.323505 0.519209 0.039000 Uiso calc U . R 1.000000 . .
C C56 0.82387(17) 0.34293(11) 0.38928(17) 0.0251(5) Uani d . . . 1.000000 . .
H H56A 0.813938 0.380992 0.409747 0.038000 Uiso calc U . R 1.000000 . .
H H56B 0.770345 0.329893 0.341920 0.038000 Uiso calc U . R 1.000000 . .
H H56C 0.870727 0.346098 0.368906 0.038000 Uiso calc U . R 1.000000 . .
N N1 0.51795(12) 0.42162(8) 0.22349(12) 0.0144(4) Uani d . . . 1.000000 . .
N N2 0.44495(12) 0.46979(8) 0.28161(13) 0.0167(4) Uani d . . D 1.000000 . .
N N3 0.70114(12) 0.22676(8) 0.37645(13) 0.0170(4) Uani d . . . 1.000000 . .
N N4 0.52755(12) 0.19470(8) 0.50478(12) 0.0145(4) Uani d . . . 1.000000 . .
O O1 0.51957(10) 0.38256(7) 0.43933(10) 0.0169(3) Uani d . . . 1.000000 . .
O O2 0.47288(12) 0.13638(7) 0.59949(11) 0.0235(4) Uani d . . . 1.000000 . .
Si Si1 0.48323(5) 0.27895(3) 0.67266(5) 0.02481(16) Uani d . . . 1.000000 . .
Si Si2 0.31258(5) 0.22846(3) 0.52412(5) 0.02422(16) Uani d . . . 1.000000 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 C22 . . 51.15(12) ?
O1 B1 C12 . . 118.74(19) ?
C22 B1 C12 . . 123.3(2) ?
O1 B1 C1 . . 111.25(18) ?
C22 B1 C1 . . 118.4(2) ?
C12 B1 C1 . . 116.11(19) ?
C23 B2 C22 . . 116.6(2) ?
C23 B2 B3 . . 127.4(2) ?
C22 B2 B3 . . 115.25(19) ?
N3 B3 B2 . . 174.6(2) ?
O2 B4 N4 . . 128.4(2) ?
O2 B4 C25 . . 123.0(2) ?
N4 B4 C25 . . 108.5(2) ?
N2 C1 N1 . . 106.6(2) ?
N2 C1 B1 . . 127.4(2) ?
N1 C1 B1 . . 126.01(19) ?
N2 C2 C4 . . 111.1(3) ?
N2 C2 C3 . . 111.1(4) ?
C4 C2 C3 . . 113.3(4) ?
N2 C2A C3A . . 111.3(8) ?
N2 C2A C4 . . 109.1(9) ?
C3A C2A C4 . . 112.0(9) ?
C7 C6 N2 . . 106.8(2) ?
C7 C6 C5 . . 129.3(2) ?
N2 C6 C5 . . 123.9(2) ?
C6 C7 N1 . . 106.6(2) ?
C6 C7 C8 . . 128.8(2) ?
N1 C7 C8 . . 124.6(2) ?
N1 C10 C11 . . 111.6(2) ?
N1 C10 C9 . . 111.2(2) ?
C11 C10 C9 . . 113.9(2) ?
C13 C12 C17 . . 115.6(2) ?
C13 C12 B1 . . 122.8(2) ?
C17 C12 B1 . . 121.7(2) ?
C14 C13 C12 . . 122.8(2) ?
C15 C14 C13 . . 120.9(2) ?
C14 C15 C16 . . 116.9(2) ?
C14 C15 C18 . . 122.3(2) ?
C16 C15 C18 . . 120.7(2) ?
C17 C16 C15 . . 121.7(2) ?
C16 C17 C12 . . 122.1(2) ?
C19 C18 C20 . . 107.9(2) ?
C19 C18 C15 . . 112.5(2) ?
C20 C18 C15 . . 110.9(2) ?
C19 C18 C21 . . 108.4(2) ?
C20 C18 C21 . . 108.8(2) ?
C15 C18 C21 . . 108.24(19) ?
O1 C22 B2 . . 131.5(2) ?
O1 C22 B1 . . 64.32(15) ?
B2 C22 B1 . . 163.3(2) ?
N4 C23 B2 . . 127.9(2) ?
N4 C23 C24 . . 107.11(18) ?
B2 C23 C24 . . 125.0(2) ?
C23 C24 C25 . . 108.85(18) ?
C24 C25 B4 . . 101.24(18) ?
C24 C25 Si1 . . 108.52(16) ?
B4 C25 Si1 . . 112.25(16) ?
C24 C25 Si2 . . 111.68(15) ?
B4 C25 Si2 . . 108.04(16) ?
Si1 C25 Si2 . . 114.36(12) ?
C38 C33 C34 . . 121.8(2) ?
C38 C33 N4 . . 118.7(2) ?
C34 C33 N4 . . 119.4(2) ?
C35 C34 C33 . . 117.5(2) ?
C35 C34 C42 . . 120.7(2) ?
C33 C34 C42 . . 121.7(2) ?
C36 C35 C34 . . 121.1(2) ?
C37 C36 C35 . . 120.3(2) ?
C36 C37 C38 . . 120.9(2) ?
C37 C38 C33 . . 118.0(2) ?
C37 C38 C39 . . 120.1(2) ?
C33 C38 C39 . . 121.9(2) ?
C38 C39 C41 . . 110.4(2) ?
C38 C39 C40 . . 112.6(2) ?
C41 C39 C40 . . 110.8(2) ?
C34 C42 C44 . . 111.1(2) ?
C34 C42 C43 . . 111.9(2) ?
C44 C42 C43 . . 109.9(2) ?
N3 C45 C50 . . 120.0(2) ?
N3 C45 C46 . . 119.3(2) ?
C50 C45 C46 . . 120.6(2) ?
C47 C46 C45 . . 118.5(2) ?
C47 C46 C54 . . 121.4(2) ?
C45 C46 C54 . . 120.1(2) ?
C48 C47 C46 . . 119.9(2) ?
C49 C48 C47 . . 122.2(2) ?
C49 C48 Br1 . . 118.64(18) ?
C47 C48 Br1 . . 119.21(18) ?
C48 C49 C50 . . 119.6(2) ?
C49 C50 C45 . . 119.0(2) ?
C49 C50 C51 . . 121.6(2) ?
C45 C50 C51 . . 119.4(2) ?
C50 C51 C53 . . 109.9(2) ?
C50 C51 C52 . . 113.5(2) ?
C53 C51 C52 . . 110.1(2) ?
C55 C54 C46 . . 114.2(2) ?
C55 C54 C56 . . 110.6(2) ?
C46 C54 C56 . . 109.4(2) ?
C1 N1 C7 . . 110.08(19) ?
C1 N1 C10 . . 120.67(19) ?
C7 N1 C10 . . 129.24(19) ?
C1 N2 C6 . . 109.87(19) ?
C1 N2 C2 . . 119.3(3) ?
C6 N2 C2 . . 130.8(3) ?
C1 N2 C2A . . 133.1(6) ?
C6 N2 C2A . . 117.0(6) ?
B3 N3 C45 . . 162.5(2) ?
C23 N4 C33 . . 121.42(18) ?
C23 N4 B4 . . 113.08(19) ?
C33 N4 B4 . . 125.50(19) ?
C22 O1 B1 . . 64.53(15) ?
B4 O2 C26 . . 128.3(2) ?
C27 Si1 C29 . . 106.20(18) ?
C27 Si1 C28 . . 108.97(14) ?
C29 Si1 C28 . . 109.82(13) ?
C27 Si1 C25 . . 108.78(12) ?
C29 Si1 C25 . . 113.62(14) ?
C28 Si1 C25 . . 109.33(11) ?
C30 Si2 C31 . . 108.48(15) ?
C30 Si2 C32 . . 106.65(15) ?
C31 Si2 C32 . . 108.04(15) ?
C30 Si2 C25 . . 111.38(12) ?
C31 Si2 C25 . . 112.97(13) ?
C32 Si2 C25 . . 109.08(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.549(3) ?
B1 C22 . 1.551(3) ?
B1 C12 . 1.584(3) ?
B1 C1 . 1.601(3) ?
B2 C23 . 1.497(3) ?
B2 C22 . 1.500(3) ?
B2 B3 . 1.656(4) ?
B3 N3 . 1.256(3) ?
B4 O2 . 1.355(3) ?
B4 N4 . 1.456(3) ?
B4 C25 . 1.563(4) ?
Br1 C48 . 1.907(2) ?
C1 N2 . 1.347(3) ?
C1 N1 . 1.347(3) ?
C2 N2 . 1.500(4) ?
C2 C4 . 1.513(6) ?
C2 C3 . 1.517(5) ?
C2A N2 . 1.501(8) ?
C2A C3A . 1.513(9) ?
C2A C4 . 1.548(16) ?
C5 C6 . 1.489(3) ?
C6 C7 . 1.357(3) ?
C6 N2 . 1.398(3) ?
C7 N1 . 1.396(3) ?
C7 C8 . 1.492(3) ?
C9 C10 . 1.523(3) ?
C10 N1 . 1.485(3) ?
C10 C11 . 1.513(3) ?
C12 C13 . 1.394(3) ?
C12 C17 . 1.404(3) ?
C13 C14 . 1.393(3) ?
C14 C15 . 1.391(3) ?
C15 C16 . 1.399(3) ?
C15 C18 . 1.535(3) ?
C16 C17 . 1.384(3) ?
C18 C19 . 1.526(3) ?
C18 C20 . 1.533(3) ?
C18 C21 . 1.541(4) ?
C22 O1 . 1.338(3) ?
C23 N4 . 1.387(3) ?
C23 C24 . 1.519(3) ?
C24 C25 . 1.561(3) ?
C25 Si1 . 1.887(2) ?
C25 Si2 . 1.891(2) ?
C26 O2 . 1.430(3) ?
C27 Si1 . 1.865(3) ?
C28 Si1 . 1.875(3) ?
C29 Si1 . 1.867(3) ?
C30 Si2 . 1.866(3) ?
C31 Si2 . 1.868(3) ?
C32 Si2 . 1.873(3) ?
C33 C38 . 1.404(3) ?
C33 C34 . 1.406(3) ?
C33 N4 . 1.439(3) ?
C34 C35 . 1.394(3) ?
C34 C42 . 1.517(3) ?
C35 C36 . 1.383(4) ?
C36 C37 . 1.377(4) ?
C37 C38 . 1.391(3) ?
C38 C39 . 1.523(3) ?
C39 C41 . 1.532(4) ?
C39 C40 . 1.533(3) ?
C42 C44 . 1.527(4) ?
C42 C43 . 1.531(4) ?
C45 N3 . 1.379(3) ?
C45 C50 . 1.413(3) ?
C45 C46 . 1.415(3) ?
C46 C47 . 1.395(3) ?
C46 C54 . 1.518(3) ?
C47 C48 . 1.380(3) ?
C48 C49 . 1.380(3) ?
C49 C50 . 1.392(3) ?
C50 C51 . 1.515(3) ?
C51 C53 . 1.528(4) ?
C51 C52 . 1.528(3) ?
C54 C55 . 1.518(3) ?
C54 C56 . 1.532(3) ?
