#------------------------------------------------------------------------------
#$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $
#$Revision: 276143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564673.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_1564673
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            'C36 H52 B11 Br N2 O'
_chemical_formula_weight         727.64
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_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
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.4310(19)
_cell_length_b                   48.4310(19)
_cell_length_c                   10.5838(5)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     21499.0(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(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  0.1010
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            74114
_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         25.248
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       block
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0428
_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)+(0.0518P)²+23.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6232
_reflns_number_total             8659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04453b2.cif
_cod_data_source_block           8
_cod_original_cell_volume        21499(2)
_cod_depositor_comments
;

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.92 H4.22 B0.89 Br0.08 N0.16 O0.08'
_cod_original_formula_weight         59.00
_cod_original_formula_units_Z            222
_cod_database_code               1564673
_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   0.718
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.40020(2) 0.25342(2) 0.02627(3) 0.03480(10) Uani 1 1 d . . . . .
O1 O 0.40390(4) 0.29809(4) 0.21426(16) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.44035(5) 0.24630(5) 0.30035(18) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.39807(5) 0.24639(5) 0.36425(18) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.45580(6) 0.31636(6) 0.1172(2) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.44987(6) 0.34622(6) 0.1549(2) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.42322(6) 0.26131(6) 0.2837(2) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.42502(7) 0.22151(6) 0.3857(2) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.431820 0.207051 0.411201 0.037 Uiso 1 1 calc R U . . .
C13 C 0.39907(7) 0.22162(6) 0.4252(2) 0.0315(6) Uani 1 1 d . . . . .
H13A H 0.383953 0.207320 0.484502 0.038 Uiso 1 1 calc R U . . .
C14 C 0.47248(6) 0.25546(6) 0.2586(3) 0.0300(6) Uani 1 1 d . . . . .
C15 C 0.49769(7) 0.27539(7) 0.3399(3) 0.0391(7) Uani 1 1 d . . . . .
C16 C 0.52803(8) 0.28183(8) 0.3047(4) 0.0537(9) Uani 1 1 d . . . . .
H16A H 0.545786 0.295239 0.356362 0.064 Uiso 1 1 calc R U . . .
C17 C 0.53270(8) 0.26904(9) 0.1958(4) 0.0611(10) Uani 1 1 d . . . . .
H17A H 0.553633 0.273842 0.173347 0.073 Uiso 1 1 calc R U . . .
C18 C 0.50754(8) 0.24950(8) 0.1196(3) 0.0517(9) Uani 1 1 d . . . . .
H18A H 0.511415 0.241316 0.044288 0.062 Uiso 1 1 calc R U . . .
C19 C 0.47641(7) 0.24136(7) 0.1502(3) 0.0353(7) Uani 1 1 d . . . . .
C20 C 0.49298(8) 0.28870(7) 0.4629(3) 0.0440(8) Uani 1 1 d . . . . .
H20A H 0.472261 0.288500 0.457588 0.053 Uiso 1 1 calc R U . . .
C21 C 0.51942(8) 0.32306(7) 0.4884(3) 0.0592(10) Uani 1 1 d . . . . .
H21A H 0.515196 0.330405 0.568532 0.089 Uiso 1 1 calc R U . . .
H21B H 0.540014 0.323863 0.493234 0.089 Uiso 1 1 calc R U . . .
H21C H 0.519948 0.336885 0.419684 0.089 Uiso 1 1 calc R U . . .
C22 C 0.49108(10) 0.26759(8) 0.5756(3) 0.0618(10) Uani 1 1 d . . . . .
H22A H 0.488048 0.276542 0.653949 0.093 Uiso 1 1 calc R U . . .
H22B H 0.473079 0.245968 0.563495 0.093 Uiso 1 1 calc R U . . .
H22C H 0.510910 0.266871 0.580938 0.093 Uiso 1 1 calc R U . . .
C23 C 0.44893(7) 0.21660(7) 0.0730(3) 0.0368(7) Uani 1 1 d . . . . .
H23A H 0.429218 0.216789 0.099585 0.044 Uiso 1 1 calc R U . . .
C24 C 0.45334(9) 0.22333(9) -0.0693(3) 0.0544(9) Uani 1 1 d . . . . .
H24A H 0.434917 0.206607 -0.114732 0.082 Uiso 1 1 calc R U . . .
H24B H 0.455167 0.244058 -0.086665 0.082 Uiso 1 1 calc R U . . .
H24C H 0.472764 0.223634 -0.097584 0.082 Uiso 1 1 calc R U . . .
C25 C 0.44406(8) 0.18349(7) 0.1016(3) 0.0486(8) Uani 1 1 d . . . . .
H25A H 0.426216 0.167511 0.051295 0.073 Uiso 1 1 calc R U . . .
H25B H 0.463492 0.182992 0.080168 0.073 Uiso 1 1 calc R U . . .
H25C H 0.439351 0.178762 0.191631 0.073 Uiso 1 1 calc R U . . .
C26 C 0.37343(6) 0.25382(6) 0.4001(2) 0.0275(6) Uani 1 1 d . . . . .
C27 C 0.38113(7) 0.27760(7) 0.4916(2) 0.0356(7) Uani 1 1 d . . . . .
C28 C 0.35595(9) 0.28102(8) 0.5362(3) 0.0479(8) Uani 1 1 d . . . . .
H28A H 0.360148 0.297111 0.596871 0.058 Uiso 1 1 calc R U . . .
C29 C 0.32536(9) 0.26188(8) 0.4952(3) 0.0555(9) Uani 1 1 d . . . . .
H29A H 0.308630 0.264390 0.529648 0.067 Uiso 1 1 calc R U . . .
C30 C 0.31863(8) 0.23916(8) 0.4052(3) 0.0461(8) Uani 1 1 d . . . . .
H30A H 0.297275 0.226251 0.377092 0.055 Uiso 1 1 calc R U . . .
C31 C 0.34271(7) 0.23456(6) 0.3534(3) 0.0325(6) Uani 1 1 d . . . . .
C32 C 0.41452(8) 0.29792(7) 0.5438(3) 0.0441(8) Uani 1 1 d . . . . .
H32A H 0.429819 0.300479 0.475119 0.053 Uiso 1 1 calc R U . . .
C33 C 0.42220(9) 0.33165(8) 0.5843(3) 0.0613(10) Uani 1 1 d . . . . .
H33A H 0.444040 0.343444 0.616993 0.092 Uiso 1 1 calc R U . . .
H33B H 0.420169 0.342956 0.511300 0.092 Uiso 1 1 calc R U . . .
H33C H 0.407265 0.329973 0.650422 0.092 Uiso 1 1 calc R U . . .
C34 C 0.42075(10) 0.28169(9) 0.6551(3) 0.0633(10) Uani 1 1 d . . . . .
H34A H 0.442481 0.295421 0.686469 0.095 Uiso 1 1 calc R U . . .
H34B H 0.405462 0.277958 0.722783 0.095 Uiso 1 1 calc R U . . .
H34C H 0.418297 0.261267 0.627421 0.095 Uiso 1 1 calc R U . . .
C35 C 0.33456(7) 0.20952(6) 0.2526(3) 0.0357(7) Uani 1 1 d . . . . .
H35A H 0.354955 0.211646 0.220560 0.043 Uiso 1 1 calc R U . . .
C36 C 0.31749(8) 0.21490(8) 0.1407(3) 0.0539(9) Uani 1 1 d . . . . .
H36A H 0.312425 0.198452 0.076567 0.081 Uiso 1 1 calc R U . . .
H36B H 0.297753 0.213684 0.170467 0.081 Uiso 1 1 calc R U . . .
H36C H 0.331436 0.235975 0.103957 0.081 Uiso 1 1 calc R U . . .
C37 C 0.31425(8) 0.17576(7) 0.3060(3) 0.0503(8) Uani 1 1 d . . . . .
H37A H 0.309386 0.160124 0.238519 0.076 Uiso 1 1 calc R U . . .
H37B H 0.326059 0.172279 0.373399 0.076 Uiso 1 1 calc R U . . .
H37C H 0.294338 0.173290 0.340220 0.076 Uiso 1 1 calc R U . . .
C38 C 0.41878(6) 0.33138(6) 0.2326(2) 0.0269(6) Uani 1 1 d . . . . .
H38A H 0.424781 0.335774 0.323784 0.032 Uiso 1 1 calc R U . . .
C39 C 0.39650(6) 0.34362(6) 0.2036(2) 0.0259(6) Uani 1 1 d . . . . .
C40 C 0.36677(6) 0.32443(7) 0.1521(2) 0.0317(6) Uani 1 1 d . . . . .
H40A H 0.360169 0.302904 0.131618 0.038 Uiso 1 1 calc R U . . .
C41 C 0.34631(7) 0.33628(8) 0.1298(3) 0.0410(7) Uani 1 1 d . . . . .
H41A H 0.325829 0.322955 0.094164 0.049 Uiso 1 1 calc R U . . .
C42 C 0.35602(8) 0.36761(8) 0.1601(3) 0.0423(8) Uani 1 1 d . . . . .
H42A H 0.342088 0.375751 0.145051 0.051 Uiso 1 1 calc R U . . .
C43 C 0.38552(8) 0.38704(7) 0.2114(3) 0.0419(8) Uani 1 1 d . . . . .
H43A H 0.392082 0.408596 0.231151 0.050 Uiso 1 1 calc R U . . .
C44 C 0.40564(7) 0.37510(7) 0.2343(3) 0.0354(7) Uani 1 1 d . . . . .
H44A H 0.425945 0.388452 0.271256 0.042 Uiso 1 1 calc R U . . .
B3 B 0.44435(7) 0.33410(7) 0.0005(3) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.420858 0.321734 -0.049750 0.032 Uiso 1 1 calc R U . . .
B4 B 0.47444(7) 0.32409(8) -0.0273(3) 0.0332(7) Uani 1 1 d . . . . .
H4 H 0.470891 0.305140 -0.096677 0.040 Uiso 1 1 calc R U . . .
B5 B 0.49612(7) 0.32971(8) 0.1152(3) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.506894 0.314556 0.138271 0.039 Uiso 1 1 calc R U . . .
B6 B 0.47917(7) 0.34273(7) 0.2325(3) 0.0293(7) Uani 1 1 d . . . . .
H6 H 0.478400 0.335961 0.334211 0.035 Uiso 1 1 calc R U . . .
B7 B 0.46285(7) 0.37504(7) 0.0427(3) 0.0306(7) Uani 1 1 d . . . . .
H7 H 0.451620 0.389789 0.019499 0.037 Uiso 1 1 calc R U . . .
B8 B 0.47995(8) 0.36200(8) -0.0747(3) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.480368 0.368329 -0.176764 0.043 Uiso 1 1 calc R U . . .
B9 B 0.51208(8) 0.35969(8) -0.0043(3) 0.0392(8) Uani 1 1 d . . . . .
H9 H 0.533731 0.364640 -0.060108 0.047 Uiso 1 1 calc R U . . .
B10 B 0.51476(8) 0.37084(8) 0.1585(3) 0.0375(8) Uani 1 1 d . . . . .
H10 H 0.537987 0.383005 0.210646 0.045 Uiso 1 1 calc R U . . .
B11 B 0.48396(8) 0.38025(8) 0.1865(3) 0.0341(8) Uani 1 1 d . . . . .
H11 H 0.486394 0.398369 0.258121 0.041 Uiso 1 1 calc R U . . .
B12 B 0.50483(8) 0.39093(8) 0.0404(3) 0.0384(8) Uani 1 1 d . . . . .
H12 H 0.521694 0.416400 0.014797 0.046 Uiso 1 1 calc R U . . .
B13 B 0.42356(7) 0.28555(7) 0.1734(3) 0.0244(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'
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'
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
C38 O1 B13 117.31(19) . . ?
C11 N1 C12 110.0(2) . . ?
C11 N1 C14 129.9(2) . . ?
C12 N1 C14 119.4(2) . . ?
C11 N2 C13 110.0(2) . . ?
C11 N2 C26 131.1(2) . . ?
C13 N2 C26 118.7(2) . . ?
B13 C1 C2 101.84(19) . . ?
B13 C1 B4 132.7(2) . . ?
C2 C1 B4 108.99(19) . . ?
B13 C1 B6 113.1(2) . . ?
C2 C1 B6 61.20(15) . . ?
B4 C1 B6 113.0(2) . . ?
B13 C1 B5 137.0(2) . . ?
C2 C1 B5 109.5(2) . . ?
B4 C1 B5 62.22(17) . . ?
B6 C1 B5 61.86(17) . . ?
B13 C1 B3 108.2(2) . . ?
C2 C1 B3 60.35(15) . . ?
B4 C1 B3 61.61(16) . . ?
B6 C1 B3 112.97(19) . . ?
B5 C1 B3 112.7(2) . . ?
C38 C2 C1 106.06(19) . . ?
C38 C2 B11 127.0(2) . . ?
C1 C2 B11 112.9(2) . . ?
C38 C2 B7 129.1(2) . . ?
C1 C2 B7 113.2(2) . . ?
B11 C2 B7 63.58(17) . . ?
C38 C2 B3 113.6(2) . . ?
C1 C2 B3 62.38(15) . . ?
B11 C2 B3 115.7(2) . . ?
B7 C2 B3 62.84(16) . . ?
C38 C2 B6 111.2(2) . . ?
C1 C2 B6 61.18(16) . . ?
B11 C2 B6 63.10(17) . . ?
B7 C2 B6 115.5(2) . . ?
B3 C2 B6 114.7(2) . . ?
N1 C11 N2 105.0(2) . . ?
N1 C11 B13 132.8(2) . . ?
N2 C11 B13 120.6(2) . . ?
C13 C12 N1 107.5(2) . . ?
C13 C12 H12A 126.3 . . ?
N1 C12 H12A 126.3 . . ?
C12 C13 N2 107.5(2) . . ?
C12 C13 H13A 126.3 . . ?
N2 C13 H13A 126.3 . . ?
C19 C14 C15 123.6(3) . . ?
C19 C14 N1 119.1(2) . . ?
C15 C14 N1 116.8(2) . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 C20 120.0(3) . . ?
C14 C15 C20 123.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 116.5(3) . . ?
C18 C19 C23 119.9(3) . . ?
C14 C19 C23 123.5(2) . . ?
C15 C20 C21 113.0(3) . . ?
C15 C20 C22 110.7(2) . . ?
C21 C20 C22 108.9(3) . . ?
C15 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C22 C20 H20A 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 109.8(2) . . ?
C19 C23 C24 112.9(3) . . ?
C25 C23 C24 110.5(2) . . ?
C19 C23 H23A 107.8 . . ?
C25 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
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 . . ?
C31 C26 C27 123.4(3) . . ?
C31 C26 N2 118.3(2) . . ?
C27 C26 N2 117.8(2) . . ?
C28 C27 C26 116.2(3) . . ?
C28 C27 C32 120.8(3) . . ?
C26 C27 C32 122.9(3) . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C26 C31 C30 116.7(3) . . ?
C26 C31 C35 123.4(2) . . ?
C30 C31 C35 119.9(3) . . ?
C27 C32 C34 111.6(3) . . ?
C27 C32 C33 113.7(3) . . ?
C34 C32 C33 109.0(3) . . ?
C27 C32 H32A 107.4 . . ?
C34 C32 H32A 107.4 . . ?
C33 C32 H32A 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 111.5(2) . . ?
C31 C35 C36 110.7(2) . . ?
C37 C35 C36 110.6(2) . . ?
C31 C35 H35A 108.0 . . ?
C37 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 111.5(2) . . ?
O1 C38 C2 106.31(19) . . ?
C39 C38 C2 115.8(2) . . ?
O1 C38 H38A 107.7 . . ?
C39 C38 H38A 107.7 . . ?
C2 C38 H38A 107.7 . . ?
C40 C39 C44 118.9(2) . . ?
C40 C39 C38 122.0(2) . . ?
C44 C39 C38 119.1(2) . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H44A 119.6 . . ?
C39 C44 H44A 119.6 . . ?
C2 B3 C1 57.28(14) . . ?
C2 B3 B8 104.1(2) . . ?
C1 B3 B8 105.5(2) . . ?
C2 B3 B4 104.1(2) . . ?
C1 B3 B4 58.45(16) . . ?
B8 B3 B4 60.83(18) . . ?
C2 B3 B7 58.14(15) . . ?
C1 B3 B7 105.3(2) . . ?
B8 B3 B7 60.23(18) . . ?
B4 B3 B7 108.8(2) . . ?
C2 B3 H3 125.4 . . ?
C1 B3 H3 124.1 . . ?
B8 B3 H3 122.6 . . ?
B4 B3 H3 121.9 . . ?
B7 B3 H3 121.8 . . ?
C1 B4 B3 59.94(15) . . ?
C1 B4 B5 59.01(16) . . ?
B3 B4 B5 108.7(2) . . ?
C1 B4 B8 105.4(2) . . ?
B3 B4 B8 59.22(17) . . ?
B5 B4 B8 107.9(2) . . ?
C1 B4 B9 105.1(2) . . ?
B3 B4 B9 107.1(2) . . ?
B5 B4 B9 59.93(18) . . ?
B8 B4 B9 59.56(18) . . ?
C1 B4 H4 123.8 . . ?
B3 B4 H4 121.5 . . ?
B5 B4 H4 121.2 . . ?
B8 B4 H4 122.7 . . ?
B9 B4 H4 122.9 . . ?
C1 B5 B6 58.97(16) . . ?
C1 B5 B4 58.78(16) . . ?
B6 B5 B4 107.8(2) . . ?
C1 B5 B9 105.3(2) . . ?
B6 B5 B9 107.3(2) . . ?
B4 B5 B9 60.42(18) . . ?
C1 B5 B10 105.1(2) . . ?
B6 B5 B10 59.25(18) . . ?
B4 B5 B10 108.6(2) . . ?
B9 B5 B10 60.20(19) . . ?
C1 B5 H5 124.3 . . ?
B6 B5 H5 122.1 . . ?
B4 B5 H5 121.2 . . ?
B9 B5 H5 122.3 . . ?
B10 B5 H5 122.2 . . ?
C1 B6 C2 57.63(15) . . ?
C1 B6 B10 106.6(2) . . ?
C2 B6 B10 104.4(2) . . ?
C1 B6 B5 59.17(16) . . ?
C2 B6 B5 104.6(2) . . ?
B10 B6 B5 60.88(19) . . ?
C1 B6 B11 105.4(2) . . ?
C2 B6 B11 57.45(16) . . ?
B10 B6 B11 60.72(18) . . ?
B5 B6 B11 108.9(2) . . ?
C1 B6 H6 123.5 . . ?
C2 B6 H6 125.4 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 121.6 . . ?
B11 B6 H6 122.0 . . ?
C2 B7 B8 104.1(2) . . ?
C2 B7 B3 59.01(15) . . ?
B8 B7 B3 59.44(17) . . ?
C2 B7 B12 103.8(2) . . ?
B8 B7 B12 60.56(19) . . ?
B3 B7 B12 108.0(2) . . ?
C2 B7 B11 57.85(16) . . ?
B8 B7 B11 108.2(2) . . ?
B3 B7 B11 107.8(2) . . ?
B12 B7 B11 59.93(18) . . ?
C2 B7 H7 125.4 . . ?
B8 B7 H7 122.4 . . ?
B3 B7 H7 121.5 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 121.6 . . ?
B3 B8 B7 60.33(17) . . ?
B3 B8 B9 108.3(2) . . ?
B7 B8 B9 107.9(2) . . ?
B3 B8 B4 59.95(17) . . ?
B7 B8 B4 108.1(2) . . ?
B9 B8 B4 60.29(18) . . ?
B3 B8 B12 108.1(2) . . ?
B7 B8 B12 59.80(18) . . ?
B9 B8 B12 59.79(19) . . ?
B4 B8 B12 108.0(2) . . ?
B3 B8 H8 121.5 . . ?
B7 B8 H8 121.7 . . ?
B9 B8 H8 121.7 . . ?
B4 B8 H8 121.6 . . ?
B12 B8 H8 121.9 . . ?
B8 B9 B12 60.47(19) . . ?
B8 B9 B5 108.1(2) . . ?
B12 B9 B5 108.3(2) . . ?
B8 B9 B10 108.5(2) . . ?
B12 B9 B10 60.22(19) . . ?
B5 B9 B10 60.01(18) . . ?
B8 B9 B4 60.16(18) . . ?
B12 B9 B4 108.4(2) . . ?
B5 B9 B4 59.65(17) . . ?
B10 B9 B4 107.8(2) . . ?
B8 B9 H9 121.3 . . ?
B12 B9 H9 121.3 . . ?
B5 B9 H9 121.8 . . ?
B10 B9 H9 121.6 . . ?
B4 B9 H9 121.8 . . ?
B6 B10 B5 59.87(17) . . ?
B6 B10 B11 60.26(18) . . ?
B5 B10 B11 107.8(2) . . ?
B6 B10 B9 107.5(2) . . ?
B5 B10 B9 59.79(18) . . ?
B11 B10 B9 107.0(2) . . ?
B6 B10 B12 107.8(2) . . ?
B5 B10 B12 107.6(2) . . ?
B11 B10 B12 59.54(18) . . ?
B9 B10 B12 59.59(19) . . ?
B6 B10 H10 121.7 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 122.0 . . ?
B9 B10 H10 122.3 . . ?
B12 B10 H10 122.0 . . ?
C2 B11 B12 104.4(2) . . ?
C2 B11 B7 58.57(16) . . ?
B12 B11 B7 59.98(18) . . ?
C2 B11 B6 59.45(16) . . ?
B12 B11 B6 107.4(2) . . ?
B7 B11 B6 108.5(2) . . ?
C2 B11 B10 104.6(2) . . ?
B12 B11 B10 60.29(19) . . ?
B7 B11 B10 108.4(2) . . ?
B6 B11 B10 59.02(17) . . ?
C2 B11 H11 124.7 . . ?
B12 B11 H11 122.6 . . ?
B7 B11 H11 121.2 . . ?
B6 B11 H11 121.6 . . ?
B10 B11 H11 122.5 . . ?
B11 B12 B7 60.09(18) . . ?
B11 B12 B9 108.0(2) . . ?
B7 B12 B9 107.7(2) . . ?
B11 B12 B8 107.6(2) . . ?
B7 B12 B8 59.63(18) . . ?
B9 B12 B8 59.75(19) . . ?
B11 B12 B10 60.17(18) . . ?
B7 B12 B10 108.3(2) . . ?
B9 B12 B10 60.19(19) . . ?
B8 B12 B10 107.9(2) . . ?
B11 B12 H12 121.8 . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.8 . . ?
B8 B12 H12 122.1 . . ?
B10 B12 H12 121.4 . . ?
O1 B13 C1 104.9(2) . . ?
O1 B13 C11 108.4(2) . . ?
C1 B13 C11 124.8(2) . . ?
O1 B13 Br1 108.34(18) . . ?
C1 B13 Br1 108.80(17) . . ?
C11 B13 Br1 100.87(16) . . ?
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 2.089(3) . ?
O1 C38 1.413(3) . ?
O1 B13 1.428(3) . ?
N1 C11 1.361(3) . ?
N1 C12 1.384(3) . ?
N1 C14 1.457(3) . ?
N2 C11 1.361(3) . ?
N2 C13 1.384(3) . ?
N2 C26 1.459(3) . ?
C1 B13 1.640(4) . ?
C1 C2 1.658(3) . ?
C1 B4 1.719(4) . ?
C1 B6 1.719(4) . ?
C1 B5 1.723(4) . ?
C1 B3 1.746(4) . ?
C2 C38 1.542(3) . ?
C2 B11 1.683(4) . ?
C2 B7 1.696(4) . ?
C2 B3 1.712(4) . ?
C2 B6 1.720(4) . ?
C11 B13 1.650(4) . ?
C12 C13 1.327(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.396(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.520(4) . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.370(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18A 0.9500 . ?
C19 C23 1.510(4) . ?
C20 C21 1.533(4) . ?
C20 C22 1.543(4) . ?
C20 H20A 1.0000 . ?
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 C25 1.529(4) . ?
C23 C24 1.534(4) . ?
C23 H23A 1.0000 . ?
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 C31 1.393(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.393(4) . ?
C27 C32 1.516(4) . ?
C28 C29 1.367(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.403(4) . ?
C30 H30A 0.9500 . ?
C31 C35 1.512(4) . ?
C32 C34 1.528(4) . ?
C32 C33 1.544(4) . ?
C32 H32A 1.0000 . ?
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 C37 1.534(4) . ?
C35 C36 1.538(4) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.500(3) . ?
C38 H38A 1.0000 . ?
C39 C40 1.377(4) . ?
C39 C44 1.396(4) . ?
C40 C41 1.391(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.370(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
B3 B8 1.761(4) . ?
B3 B4 1.775(4) . ?
B3 B7 1.777(4) . ?
B3 H3 1.1200 . ?
B4 B5 1.778(4) . ?
B4 B8 1.790(5) . ?
B4 B9 1.792(5) . ?
B4 H4 1.1200 . ?
B5 B6 1.770(4) . ?
B5 B9 1.783(4) . ?
B5 B10 1.787(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.758(4) . ?
B6 B11 1.781(4) . ?
B6 H6 1.1200 . ?
B7 B8 1.775(5) . ?
B7 B12 1.778(5) . ?
B7 B11 1.780(4) . ?
B7 H7 1.1200 . ?
B8 B9 1.779(5) . ?
B8 B12 1.792(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.780(5) . ?
B9 B10 1.791(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.789(5) . ?
B10 B12 1.791(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.778(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
