#------------------------------------------------------------------------------
#$Date: 2021-09-18 01:13:39 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564674.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_1564674
loop_
_publ_author_name
'Wang, Hanqiang'
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Ring-opening and ring-expansion reactions of carborane-fused borirane
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04453B
_journal_year                    2021
_chemical_formula_sum            'C33 H54 B11 Br N2 O'
_chemical_formula_weight         693.60
_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-2014/6
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.937(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5811(11)
_cell_length_b                   15.3609(14)
_cell_length_c                   19.8877(18)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3842.9(6)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104299
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_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)+(0.0988P)²+1.9255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             6938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04453b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564674
_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   0.668
_shelx_estimated_absorpt_t_max   0.810
_shelxl_version_number           2014/6
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 0.71753(2) 0.83577(2) 0.18973(2) 0.04231(14) Uani 1 1 d . . . . .
O1 O 0.5813(2) 0.4579(2) 0.41959(14) 0.0787(8) Uani 1 1 d . . . . .
N1 N 0.55795(16) 0.63881(15) 0.26083(11) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.70355(16) 0.61842(14) 0.20816(11) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.4772(2) 0.79371(18) 0.14943(14) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.5424(2) 0.75681(19) 0.08845(14) 0.0352(6) Uani 1 1 d . . . . .
C11 C 0.6163(2) 0.67015(16) 0.20962(13) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.4550(2) 0.66836(18) 0.28468(14) 0.0331(6) Uani 1 1 d . . . . .
C13 C 0.4490(2) 0.7467(2) 0.31957(14) 0.0383(6) Uani 1 1 d . . . . .
C14 C 0.3501(3) 0.7698(2) 0.34401(17) 0.0512(8) Uani 1 1 d . . . . .
H14A H 0.3426 0.8224 0.3665 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2626(3) 0.7162(3) 0.33564(18) 0.0575(9) Uani 1 1 d . . . . .
H15A H 0.1971 0.7330 0.3523 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2724(2) 0.6388(3) 0.30302(16) 0.0511(8) Uani 1 1 d . . . . .
H16A H 0.2132 0.6028 0.2988 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3680(2) 0.6118(2) 0.27575(14) 0.0394(7) Uani 1 1 d . . . . .
C18 C 0.5454(3) 0.8015(2) 0.33658(16) 0.0455(7) Uani 1 1 d . . . . .
H18A H 0.6021 0.7847 0.3060 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5260(4) 0.8984(3) 0.3276(3) 0.0804(13) Uani 1 1 d . . . . .
H19A H 0.5896 0.9298 0.3391 0.121 Uiso 1 1 calc R U . . .
H19B H 0.5063 0.9100 0.2816 0.121 Uiso 1 1 calc R U . . .
H19C H 0.4696 0.9165 0.3564 0.121 Uiso 1 1 calc R U . . .
C20 C 0.5833(4) 0.7807(4) 0.4084(2) 0.0921(16) Uani 1 1 d . . . . .
H20A H 0.6446 0.8154 0.4194 0.138 Uiso 1 1 calc R U . . .
H20B H 0.5275 0.7935 0.4393 0.138 Uiso 1 1 calc R U . . .
H20C H 0.6016 0.7201 0.4115 0.138 Uiso 1 1 calc R U . . .
C21 C 0.3738(3) 0.5241(2) 0.24121(17) 0.0497(8) Uani 1 1 d . . . . .
H21A H 0.4416 0.5209 0.2177 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2839(3) 0.5116(3) 0.1891(2) 0.0725(12) Uani 1 1 d . . . . .
H22A H 0.2905 0.4554 0.1684 0.109 Uiso 1 1 calc R U . . .
H22B H 0.2165 0.5156 0.2109 0.109 Uiso 1 1 calc R U . . .
H22C H 0.2883 0.5560 0.1553 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3714(3) 0.4503(2) 0.2928(2) 0.0653(10) Uani 1 1 d . . . . .
H23A H 0.3751 0.3953 0.2700 0.098 Uiso 1 1 calc R U . . .
H23B H 0.4309 0.4559 0.3233 0.098 Uiso 1 1 calc R U . . .
H23C H 0.3065 0.4533 0.3175 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6081(2) 0.56891(19) 0.29054(15) 0.0399(7) Uani 1 1 d . . . . .
H24A H 0.5838 0.5367 0.3268 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6982(2) 0.55592(18) 0.25769(15) 0.0406(7) Uani 1 1 d . . . . .
H25A H 0.7482 0.5127 0.2665 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7986(2) 0.62648(19) 0.16763(14) 0.0359(6) Uani 1 1 d . . . . .
C27 C 0.7957(3) 0.5989(2) 0.10116(16) 0.0478(8) Uani 1 1 d . . . . .
C28 C 0.8910(3) 0.6032(3) 0.06668(19) 0.0697(11) Uani 1 1 d . . . . .
H28A H 0.8923 0.5863 0.0218 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9826(3) 0.6315(3) 0.0971(2) 0.0748(12) Uani 1 1 d . . . . .
H29A H 1.0450 0.6339 0.0727 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9834(3) 0.6563(2) 0.1624(2) 0.0623(10) Uani 1 1 d . . . . .
H30A H 1.0469 0.6748 0.1823 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8916(2) 0.65468(19) 0.20054(17) 0.0424(7) Uani 1 1 d . . . . .
C32 C 0.6945(3) 0.5609(3) 0.06906(18) 0.0652(11) Uani 1 1 d . . . . .
H32A H 0.6346 0.5960 0.0844 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6941(4) 0.5647(5) -0.0076(2) 0.115(2) Uani 1 1 d . . . . .
H33A H 0.7055 0.6236 -0.0218 0.173 Uiso 1 1 calc R U . . .
H33B H 0.7497 0.5283 -0.0243 0.173 Uiso 1 1 calc R U . . .
H33C H 0.6267 0.5447 -0.0248 0.173 Uiso 1 1 calc R U . . .
C34 C 0.6764(4) 0.4676(3) 0.0932(3) 0.109(2) Uani 1 1 d . . . . .
H34A H 0.6769 0.4664 0.1414 0.163 Uiso 1 1 calc R U . . .
H34B H 0.6089 0.4471 0.0764 0.163 Uiso 1 1 calc R U . . .
H34C H 0.7319 0.4307 0.0768 0.163 Uiso 1 1 calc R U . . .
C35 C 0.8975(3) 0.6789(2) 0.27469(18) 0.0500(8) Uani 1 1 d . . . . .
H35A H 0.8246 0.6853 0.2906 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9557(3) 0.7654(3) 0.2872(3) 0.0785(13) Uani 1 1 d . . . . .
H36A H 0.9573 0.7778 0.3346 0.118 Uiso 1 1 calc R U . . .
H36B H 1.0271 0.7612 0.2712 0.118 Uiso 1 1 calc R U . . .
H36C H 0.9191 0.8114 0.2638 0.118 Uiso 1 1 calc R U . . .
C37 C 0.9507(3) 0.6063(3) 0.3152(2) 0.0680(11) Uani 1 1 d . . . . .
H37A H 0.9539 0.6224 0.3619 0.102 Uiso 1 1 calc R U . . .
H37B H 0.9102 0.5536 0.3101 0.102 Uiso 1 1 calc R U . . .
H37C H 1.0214 0.5971 0.2992 0.102 Uiso 1 1 calc R U . . .
C38 C 0.6665(4) 0.4914(3) 0.4590(2) 0.0848(14) Uani 1 1 d . . . . .
H38A H 0.6485 0.5484 0.4765 0.102 Uiso 1 1 calc R U . . .
H38B H 0.7298 0.4969 0.4322 0.102 Uiso 1 1 calc R U . . .
C39 C 0.6850(5) 0.4304(4) 0.5141(3) 0.0981(16) Uani 1 1 d . . . . .
H39A H 0.7605 0.4250 0.5240 0.118 Uiso 1 1 calc R U . . .
H39B H 0.6495 0.4499 0.5543 0.118 Uiso 1 1 calc R U . . .
C40 C 0.6416(7) 0.3483(4) 0.4913(4) 0.136(3) Uani 1 1 d . . . . .
H40A H 0.6076 0.3180 0.5279 0.163 Uiso 1 1 calc R U . . .
H40B H 0.6971 0.3115 0.4736 0.163 Uiso 1 1 calc R U . . .
C41 C 0.5624(4) 0.3711(3) 0.4375(2) 0.0787(12) Uani 1 1 d . . . . .
H41A H 0.5708 0.3332 0.3989 0.094 Uiso 1 1 calc R U . . .
H41B H 0.4907 0.3645 0.4540 0.094 Uiso 1 1 calc R U . . .
B3 B 0.5206(3) 0.8686(2) 0.08954(18) 0.0433(8) Uani 1 1 d . . . . .
H3 H 0.5819 0.9188 0.0974 0.052 Uiso 1 1 calc R U . . .
B4 B 0.3960(3) 0.8788(3) 0.1261(2) 0.0486(9) Uani 1 1 d . . . . .
H4 H 0.3770 0.9342 0.1589 0.058 Uiso 1 1 calc R U . . .
B5 B 0.3429(3) 0.7725(2) 0.14169(18) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.2900 0.7604 0.1842 0.052 Uiso 1 1 calc R U . . .
B6 B 0.4360(3) 0.6954(2) 0.11522(17) 0.0390(7) Uani 1 1 d . . . . .
H6 H 0.4422 0.6316 0.1401 0.047 Uiso 1 1 calc R U . . .
B7 B 0.5135(3) 0.8106(3) 0.01381(19) 0.0511(9) Uani 1 1 d . . . . .
H7 H 0.5709 0.8211 -0.0265 0.061 Uiso 1 1 calc R U . . .
B8 B 0.4134(3) 0.8889(3) 0.0368(2) 0.0556(10) Uani 1 1 d . . . . .
H8 H 0.4033 0.9513 0.0102 0.067 Uiso 1 1 calc R U . . .
B9 B 0.3027(3) 0.8306(3) 0.0682(2) 0.0516(10) Uani 1 1 d . . . . .
H9 H 0.2213 0.8559 0.0624 0.062 Uiso 1 1 calc R U . . .
B10 B 0.3294(3) 0.7180(3) 0.06231(19) 0.0489(9) Uani 1 1 d . . . . .
H10 H 0.2656 0.6706 0.0522 0.059 Uiso 1 1 calc R U . . .
B11 B 0.4609(3) 0.7050(3) 0.02947(18) 0.0474(8) Uani 1 1 d . . . . .
H11 H 0.4848 0.6488 -0.0011 0.057 Uiso 1 1 calc R U . . .
B12 B 0.3756(3) 0.7891(3) -0.0012(2) 0.0560(10) Uani 1 1 d . . . . .
H12 H 0.3420 0.7872 -0.0526 0.067 Uiso 1 1 calc R U . . .
B13 B 0.5960(2) 0.7559(2) 0.16539(15) 0.0313(6) Uani 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'
O O 0.0106 0.0060 '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'
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
C41 O1 C38 109.6(3) . . ?
C11 N1 C24 110.5(2) . . ?
C11 N1 C12 129.0(2) . . ?
C24 N1 C12 120.5(2) . . ?
C11 N2 C25 110.1(2) . . ?
C11 N2 C26 129.3(2) . . ?
C25 N2 C26 120.3(2) . . ?
C2 C1 B13 62.37(17) . . ?
C2 C1 B4 112.3(2) . . ?
B13 C1 B4 149.7(2) . . ?
C2 C1 B5 112.5(2) . . ?
B13 C1 B5 147.5(2) . . ?
B4 C1 B5 62.8(2) . . ?
C2 C1 B6 62.73(18) . . ?
B13 C1 B6 91.9(2) . . ?
B4 C1 B6 112.6(2) . . ?
B5 C1 B6 60.89(19) . . ?
C2 C1 B3 62.76(19) . . ?
B13 C1 B3 94.1(2) . . ?
B4 C1 B3 60.43(19) . . ?
B5 C1 B3 112.3(2) . . ?
B6 C1 B3 113.6(2) . . ?
C1 C2 B13 60.26(17) . . ?
C1 C2 B6 62.97(18) . . ?
B13 C2 B6 90.9(2) . . ?
C1 C2 B7 112.5(2) . . ?
B13 C2 B7 150.4(3) . . ?
B6 C2 B7 111.8(2) . . ?
C1 C2 B11 112.0(2) . . ?
B13 C2 B11 147.5(2) . . ?
B6 C2 B11 60.43(19) . . ?
B7 C2 B11 61.8(2) . . ?
C1 C2 B3 63.40(19) . . ?
B13 C2 B3 93.4(2) . . ?
B6 C2 B3 114.3(2) . . ?
B7 C2 B3 60.6(2) . . ?
B11 C2 B3 111.7(2) . . ?
N1 C11 N2 104.9(2) . . ?
N1 C11 B13 128.4(2) . . ?
N2 C11 B13 126.3(2) . . ?
C13 C12 C17 123.3(3) . . ?
C13 C12 N1 119.1(2) . . ?
C17 C12 N1 117.4(2) . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C18 120.0(3) . . ?
C12 C13 C18 123.0(3) . . ?
C15 C14 C13 121.5(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 122.1(3) . . ?
C16 C17 C12 116.3(3) . . ?
C16 C17 C21 119.4(3) . . ?
C12 C17 C21 124.3(3) . . ?
C13 C18 C19 113.1(3) . . ?
C13 C18 C20 109.2(3) . . ?
C19 C18 C20 111.2(3) . . ?
C17 C21 C23 110.7(3) . . ?
C17 C21 C22 112.2(3) . . ?
C23 C21 C22 109.7(3) . . ?
C25 C24 N1 107.1(2) . . ?
C24 C25 N2 107.3(2) . . ?
C27 C26 C31 123.3(3) . . ?
C27 C26 N2 119.4(3) . . ?
C31 C26 N2 117.0(3) . . ?
C26 C27 C28 116.4(3) . . ?
C26 C27 C32 121.5(3) . . ?
C28 C27 C32 122.0(3) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 121.6(4) . . ?
C30 C31 C26 116.5(3) . . ?
C30 C31 C35 119.7(3) . . ?
C26 C31 C35 123.8(3) . . ?
C33 C32 C34 110.6(4) . . ?
C33 C32 C27 113.1(4) . . ?
C34 C32 C27 110.7(3) . . ?
C31 C35 C37 110.3(3) . . ?
C31 C35 C36 112.6(3) . . ?
C37 C35 C36 110.1(3) . . ?
O1 C38 C39 107.0(4) . . ?
C40 C39 C38 105.7(4) . . ?
C39 C40 C41 105.4(5) . . ?
O1 C41 C40 106.9(4) . . ?
B8 B3 C2 107.0(3) . . ?
B8 B3 B4 62.5(2) . . ?
C2 B3 B4 103.7(2) . . ?
B8 B3 C1 106.5(2) . . ?
C2 B3 C1 53.84(17) . . ?
B4 B3 C1 58.92(19) . . ?
B8 B3 B7 62.6(2) . . ?
C2 B3 B7 59.5(2) . . ?
B4 B3 B7 111.8(3) . . ?
C1 B3 B7 103.8(3) . . ?
C1 B4 B3 60.65(18) . . ?
C1 B4 B9 103.8(3) . . ?
B3 B4 B9 106.2(3) . . ?
C1 B4 B5 58.80(18) . . ?
B3 B4 B5 109.2(3) . . ?
B9 B4 B5 59.5(2) . . ?
C1 B4 B8 104.5(3) . . ?
B3 B4 B8 58.1(2) . . ?
B9 B4 B8 59.4(2) . . ?
B5 B4 B8 107.5(3) . . ?
C1 B5 B6 59.76(18) . . ?
C1 B5 B9 104.1(2) . . ?
B6 B5 B9 106.0(3) . . ?
C1 B5 B10 104.2(2) . . ?
B6 B5 B10 58.26(19) . . ?
B9 B5 B10 59.3(2) . . ?
C1 B5 B4 58.44(18) . . ?
B6 B5 B4 108.1(2) . . ?
B9 B5 B4 60.2(2) . . ?
B10 B5 B4 107.6(3) . . ?
B10 B6 C2 107.4(2) . . ?
B10 B6 C1 106.8(3) . . ?
C2 B6 C1 54.30(17) . . ?
B10 B6 B11 62.4(2) . . ?
C2 B6 B11 60.04(19) . . ?
C1 B6 B11 104.6(2) . . ?
B10 B6 B5 62.0(2) . . ?
C2 B6 B5 104.4(2) . . ?
C1 B6 B5 59.36(19) . . ?
B11 B6 B5 111.6(3) . . ?
C2 B7 B3 59.92(19) . . ?
C2 B7 B11 59.27(19) . . ?
B3 B7 B11 109.1(3) . . ?
C2 B7 B12 104.1(3) . . ?
B3 B7 B12 105.9(3) . . ?
B11 B7 B12 59.9(2) . . ?
C2 B7 B8 103.8(3) . . ?
B3 B7 B8 57.9(2) . . ?
B11 B7 B8 107.4(3) . . ?
B12 B7 B8 59.1(2) . . ?
B3 B8 B12 107.8(3) . . ?
B3 B8 B9 107.7(3) . . ?
B12 B8 B9 60.5(2) . . ?
B3 B8 B4 59.4(2) . . ?
B12 B8 B4 108.1(3) . . ?
B9 B8 B4 60.0(2) . . ?
B3 B8 B7 59.4(2) . . ?
B12 B8 B7 59.9(2) . . ?
B9 B8 B7 107.9(3) . . ?
B4 B8 B7 106.8(2) . . ?
B10 B9 B8 108.6(3) . . ?
B10 B9 B5 60.8(2) . . ?
B8 B9 B5 109.2(3) . . ?
B10 B9 B12 59.9(2) . . ?
B8 B9 B12 59.5(3) . . ?
B5 B9 B12 108.2(3) . . ?
B10 B9 B4 109.0(2) . . ?
B8 B9 B4 60.6(2) . . ?
B5 B9 B4 60.4(2) . . ?
B12 B9 B4 107.8(3) . . ?
B6 B10 B9 107.7(3) . . ?
B6 B10 B12 107.3(2) . . ?
B9 B10 B12 60.7(2) . . ?
B6 B10 B5 59.7(2) . . ?
B9 B10 B5 60.0(2) . . ?
B12 B10 B5 108.2(3) . . ?
B6 B10 B11 59.30(19) . . ?
B9 B10 B11 108.1(3) . . ?
B12 B10 B11 59.8(2) . . ?
B5 B10 B11 107.3(2) . . ?
C2 B11 B6 59.52(18) . . ?
C2 B11 B12 104.1(3) . . ?
B6 B11 B12 106.2(3) . . ?
C2 B11 B7 58.95(19) . . ?
B6 B11 B7 108.7(3) . . ?
B12 B11 B7 60.2(2) . . ?
C2 B11 B10 103.9(2) . . ?
B6 B11 B10 58.25(19) . . ?
B12 B11 B10 59.4(2) . . ?
B7 B11 B10 107.9(3) . . ?
B8 B12 B10 108.5(3) . . ?
B8 B12 B11 109.0(3) . . ?
B10 B12 B11 60.8(2) . . ?
B8 B12 B7 61.0(2) . . ?
B10 B12 B7 108.9(2) . . ?
B11 B12 B7 60.0(2) . . ?
B8 B12 B9 59.9(2) . . ?
B10 B12 B9 59.4(2) . . ?
B11 B12 B9 107.9(3) . . ?
B7 B12 B9 108.3(3) . . ?
C11 B13 C1 122.5(2) . . ?
C11 B13 C2 124.8(2) . . ?
C1 B13 C2 57.37(17) . . ?
C11 B13 Br1 104.78(17) . . ?
C1 B13 Br1 121.4(2) . . ?
C2 B13 Br1 120.75(19) . . ?
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 B13 2.013(3) . ?
O1 C41 1.401(5) . ?
O1 C38 1.416(5) . ?
N1 C11 1.354(3) . ?
N1 C24 1.374(4) . ?
N1 C12 1.459(3) . ?
N2 C11 1.356(3) . ?
N2 C25 1.378(4) . ?
N2 C26 1.458(3) . ?
C1 C2 1.580(4) . ?
C1 B13 1.629(4) . ?
C1 B4 1.719(4) . ?
C1 B5 1.726(4) . ?
C1 B6 1.733(4) . ?
C1 B3 1.750(4) . ?
C2 B13 1.662(4) . ?
C2 B6 1.729(4) . ?
C2 B7 1.733(4) . ?
C2 B11 1.738(4) . ?
C2 B3 1.740(5) . ?
C11 B13 1.602(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.511(4) . ?
C14 C15 1.383(5) . ?
C15 C16 1.361(6) . ?
C16 C17 1.391(4) . ?
C17 C21 1.514(5) . ?
C18 C19 1.517(5) . ?
C18 C20 1.532(5) . ?
C21 C23 1.531(5) . ?
C21 C22 1.534(5) . ?
C24 C25 1.332(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.400(4) . ?
C27 C28 1.393(5) . ?
C27 C32 1.530(5) . ?
C28 C29 1.364(6) . ?
C29 C30 1.353(6) . ?
C30 C31 1.392(5) . ?
C31 C35 1.522(5) . ?
C32 C33 1.525(6) . ?
C32 C34 1.529(7) . ?
C35 C37 1.525(5) . ?
C35 C36 1.535(5) . ?
C38 C39 1.456(6) . ?
C39 C40 1.444(8) . ?
C40 C41 1.491(7) . ?
B3 B8 1.723(5) . ?
B3 B4 1.746(5) . ?
B3 B7 1.751(6) . ?
B4 B9 1.790(5) . ?
B4 B5 1.794(5) . ?
B4 B8 1.801(6) . ?
B5 B6 1.753(5) . ?
B5 B9 1.778(5) . ?
B5 B10 1.792(5) . ?
B6 B10 1.726(4) . ?
B6 B11 1.745(5) . ?
B7 B11 1.782(6) . ?
B7 B12 1.786(5) . ?
B7 B8 1.805(6) . ?
B8 B12 1.771(7) . ?
B8 B9 1.778(5) . ?
B9 B10 1.766(6) . ?
B9 B12 1.788(6) . ?
B10 B12 1.774(6) . ?
B10 B11 1.799(5) . ?
B11 B12 1.781(6) . ?
