#------------------------------------------------------------------------------
#$Date: 2020-04-08 01:49:29 +0300 (Wed, 08 Apr 2020) $
#$Revision: 250457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134633.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_4134633
loop_
_publ_author_name
'Au, Yik Ki'
'Lyu, Hairong'
'Quan, Yangjian'
'Xie, Zuowei'
_publ_section_title
;
 Copper-Catalyzed Electrochemical Selective B-H Oxygenation of
 o-Carboranes at Room Temperature.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02490
_journal_year                    2020
_chemical_formula_sum            'C20 H40 B10 N2 O3'
_chemical_formula_weight         464.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.3929(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8763(4)
_cell_length_b                   15.3708(7)
_cell_length_c                   18.6884(8)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2836.2(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.452
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0561
_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)+(0.0884P)²+0.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             5119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02490_si_004.cif
_cod_data_source_block           4da
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134633
_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   0.975
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.31975(15) -0.02403(11) 0.32103(8) 0.0521(4) Uani 1 1 d . . . . .
H1A H 0.3977 -0.0090 0.3057 0.062 Uiso 1 1 calc R U . . .
N2 N 0.20015(18) -0.07271(12) 0.49996(8) 0.0650(5) Uani 1 1 d . . . . .
O1 O 0.09482(14) -0.00913(11) 0.30267(8) 0.0696(5) Uani 1 1 d . . . . .
O2 O 0.50316(12) 0.01433(10) 0.21583(7) 0.0623(4) Uani 1 1 d . . . . .
O3 O 0.27655(15) -0.10334(8) 0.15159(7) 0.0625(4) Uani 1 1 d . . . . .
C1 C 0.23940(16) 0.04646(12) 0.21287(9) 0.0438(4) Uani 1 1 d . . . . .
C2 C 0.1499(2) 0.13630(15) 0.19444(11) 0.0685(6) Uani 1 1 d . . . . .
C11 C 0.0547(3) 0.1722(2) 0.24982(15) 0.1060(11) Uani 1 1 d . . . . .
H11A H 0.0110 0.2235 0.2313 0.159 Uiso 1 1 calc R U . . .
H11B H -0.0125 0.1292 0.2604 0.159 Uiso 1 1 calc R U . . .
H11C H 0.1053 0.1864 0.2927 0.159 Uiso 1 1 calc R U . . .
C12 C 0.6398(2) -0.00741(17) 0.19661(12) 0.0700(6) Uani 1 1 d . . . . .
C13 C 0.7184(3) -0.0169(4) 0.26394(19) 0.0893(15) Uani 0.796(7) 1 d D . P A 1
H13A H 0.8104 -0.0315 0.2536 0.134 Uiso 0.796(7) 1 calc R U P A 1
H13B H 0.7165 0.0368 0.2901 0.134 Uiso 0.796(7) 1 calc R U P A 1
H13C H 0.6797 -0.0623 0.2922 0.134 Uiso 0.796(7) 1 calc R U P A 1
C14 C 0.7008(4) 0.0637(5) 0.1502(3) 0.133(3) Uani 0.796(7) 1 d D . P A 1
H14A H 0.7914 0.0478 0.1381 0.199 Uiso 0.796(7) 1 calc R U P A 1
H14B H 0.6468 0.0704 0.1071 0.199 Uiso 0.796(7) 1 calc R U P A 1
H14C H 0.7025 0.1176 0.1761 0.199 Uiso 0.796(7) 1 calc R U P A 1
C15 C 0.6280(4) -0.0907(4) 0.1552(3) 0.134(2) Uani 0.796(7) 1 d D . P A 1
H15A H 0.7162 -0.1089 0.1407 0.201 Uiso 0.796(7) 1 calc R U P A 1
H15B H 0.5894 -0.1349 0.1848 0.201 Uiso 0.796(7) 1 calc R U P A 1
H15C H 0.5708 -0.0818 0.1136 0.201 Uiso 0.796(7) 1 calc R U P A 1
C13' C 0.6870(15) -0.0925(13) 0.2419(10) 0.109(7) Uani 0.204(7) 1 d D . P A 2
H13D H 0.6535 -0.0886 0.2896 0.164 Uiso 0.204(7) 1 calc R U P A 2
H13E H 0.6513 -0.1438 0.2190 0.164 Uiso 0.204(7) 1 calc R U P A 2
H13F H 0.7841 -0.0954 0.2439 0.164 Uiso 0.204(7) 1 calc R U P A 2
C14' C 0.6986(18) 0.0676(14) 0.2456(12) 0.148(10) Uani 0.204(7) 1 d D . P A 2
H14D H 0.6610 0.0633 0.2924 0.223 Uiso 0.204(7) 1 calc R U P A 2
H14E H 0.7954 0.0623 0.2494 0.223 Uiso 0.204(7) 1 calc R U P A 2
H14F H 0.6754 0.1229 0.2250 0.223 Uiso 0.204(7) 1 calc R U P A 2
C15' C 0.6851(14) -0.0094(14) 0.1275(7) 0.087(5) Uani 0.204(7) 1 d D . P A 2
H15D H 0.7790 -0.0255 0.1279 0.131 Uiso 0.204(7) 1 calc R U P A 2
H15E H 0.6334 -0.0512 0.1001 0.131 Uiso 0.204(7) 1 calc R U P A 2
H15F H 0.6744 0.0471 0.1062 0.131 Uiso 0.204(7) 1 calc R U P A 2
C16 C 0.2396(3) -0.17754(16) 0.10850(13) 0.0900(9) Uani 1 1 d . . . . .
C17 C 0.3055(5) -0.1714(2) 0.03666(17) 0.161(2) Uani 1 1 d . . . . .
H17A H 0.2805 -0.2211 0.0081 0.241 Uiso 1 1 calc R U . . .
H17B H 0.2758 -0.1193 0.0127 0.241 Uiso 1 1 calc R U . . .
H17C H 0.4021 -0.1699 0.0434 0.241 Uiso 1 1 calc R U . . .
C18 C 0.2893(5) -0.25470(18) 0.15148(19) 0.1333(14) Uani 1 1 d . . . . .
H18A H 0.2681 -0.3073 0.1259 0.200 Uiso 1 1 calc R U . . .
H18B H 0.3856 -0.2505 0.1590 0.200 Uiso 1 1 calc R U . . .
H18C H 0.2459 -0.2554 0.1969 0.200 Uiso 1 1 calc R U . . .
C19 C 0.0862(4) -0.1795(3) 0.0999(2) 0.1583(19) Uani 1 1 d . . . . .
H19A H 0.0596 -0.2287 0.0712 0.238 Uiso 1 1 calc R U . . .
H19B H 0.0466 -0.1841 0.1462 0.238 Uiso 1 1 calc R U . . .
H19C H 0.0555 -0.1270 0.0769 0.238 Uiso 1 1 calc R U . . .
C20 C 0.21045(18) 0.00092(12) 0.28406(9) 0.0479(4) Uani 1 1 d . . . . .
C21 C 0.3149(2) -0.07628(14) 0.38721(10) 0.0577(5) Uani 1 1 d . . . . .
C22 C 0.2433(3) -0.16218(15) 0.37140(12) 0.0844(8) Uani 1 1 d . . . . .
H22A H 0.2401 -0.1962 0.4144 0.127 Uiso 1 1 calc R U . . .
H22B H 0.1527 -0.1509 0.3540 0.127 Uiso 1 1 calc R U . . .
H22C H 0.2918 -0.1936 0.3358 0.127 Uiso 1 1 calc R U . . .
C23 C 0.4618(3) -0.09217(19) 0.41118(12) 0.0870(8) Uani 1 1 d . . . . .
H23A H 0.4639 -0.1261 0.4543 0.130 Uiso 1 1 calc R U . . .
H23B H 0.5081 -0.1230 0.3744 0.130 Uiso 1 1 calc R U . . .
H23C H 0.5059 -0.0374 0.4199 0.130 Uiso 1 1 calc R U . . .
C24 C 0.24623(19) -0.02454(13) 0.44622(9) 0.0514(5) Uani 1 1 d . . . . .
C25 C 0.2398(2) 0.06414(15) 0.44726(11) 0.0683(6) Uani 1 1 d . . . . .
H25A H 0.2741 0.0966 0.4098 0.082 Uiso 1 1 calc R U . . .
C26 C 0.1814(3) 0.10525(17) 0.50506(13) 0.0803(7) Uani 1 1 d . . . . .
H26A H 0.1756 0.1656 0.5067 0.096 Uiso 1 1 calc R U . . .
C27 C 0.1328(2) 0.05607(19) 0.55907(12) 0.0741(7) Uani 1 1 d . . . . .
H27A H 0.0926 0.0819 0.5982 0.089 Uiso 1 1 calc R U . . .
C28 C 0.1442(2) -0.03065(18) 0.55444(11) 0.0713(6) Uani 1 1 d . . . . .
H28A H 0.1109 -0.0638 0.5917 0.086 Uiso 1 1 calc R U . . .
B3 B 0.1075(2) 0.04078(19) 0.15200(12) 0.0619(6) Uani 1 1 d . . . . .
H3 H 0.0129 0.0052 0.1613 0.074 Uiso 1 1 calc R U . . .
B4 B 0.2632(2) -0.01664(14) 0.13645(10) 0.0462(5) Uani 1 1 d . . . . .
B5 B 0.40098(19) 0.05176(14) 0.17473(10) 0.0454(5) Uani 1 1 d . . . . .
B6 B 0.3196(3) 0.14500(15) 0.21285(13) 0.0616(6) Uani 1 1 d . . . . .
H6 H 0.3618 0.1761 0.2615 0.074 Uiso 1 1 calc R U . . .
B7 B 0.1092(3) 0.1398(2) 0.10579(15) 0.0795(8) Uani 1 1 d . . . . .
H7 H 0.0154 0.1688 0.0836 0.095 Uiso 1 1 calc R U . . .
B8 B 0.1817(2) 0.04686(18) 0.06803(12) 0.0625(6) Uani 1 1 d . . . . .
H8 H 0.1355 0.0151 0.0207 0.075 Uiso 1 1 calc R U . . .
B9 B 0.3607(2) 0.05417(15) 0.08184(11) 0.0515(5) Uani 1 1 d . . . . .
H9 H 0.4317 0.0270 0.0433 0.062 Uiso 1 1 calc R U . . .
B10 B 0.3950(3) 0.15300(17) 0.12898(14) 0.0664(7) Uani 1 1 d . . . . .
H10 H 0.4880 0.1910 0.1217 0.080 Uiso 1 1 calc R U . . .
B11 B 0.2392(4) 0.20435(19) 0.14293(15) 0.0826(9) Uani 1 1 d . . . . .
H11 H 0.2300 0.2756 0.1449 0.099 Uiso 1 1 calc R U . . .
B12 B 0.2658(3) 0.14817(18) 0.06247(14) 0.0698(7) Uani 1 1 d . . . . .
H12 H 0.2758 0.1822 0.0111 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C20 N1 C21 123.49(15) . . ?
C24 N2 C28 117.3(2) . . ?
B5 O2 C12 129.31(15) . . ?
B4 O3 C16 129.41(17) . . ?
C20 C1 C2 116.51(14) . . ?
C20 C1 B6 120.00(15) . . ?
C2 C1 B6 60.70(14) . . ?
C20 C1 B3 113.44(15) . . ?
C2 C1 B3 60.95(14) . . ?
B6 C1 B3 112.98(16) . . ?
C20 C1 B4 119.11(14) . . ?
C2 C1 B4 111.79(14) . . ?
B6 C1 B4 114.86(14) . . ?
B3 C1 B4 62.82(12) . . ?
C20 C1 B5 124.04(14) . . ?
C2 C1 B5 110.96(14) . . ?
B6 C1 B5 62.33(12) . . ?
B3 C1 B5 114.52(14) . . ?
B4 C1 B5 63.56(11) . . ?
C11 C2 C1 119.51(18) . . ?
C11 C2 B11 120.4(2) . . ?
C1 C2 B11 110.40(16) . . ?
C11 C2 B7 121.23(19) . . ?
C1 C2 B7 109.83(16) . . ?
B11 C2 B7 62.43(18) . . ?
C11 C2 B6 117.1(2) . . ?
C1 C2 B6 60.75(12) . . ?
B11 C2 B6 62.71(16) . . ?
B7 C2 B6 113.70(18) . . ?
C11 C2 B3 118.5(2) . . ?
C1 C2 B3 60.66(12) . . ?
B11 C2 B3 113.09(17) . . ?
B7 C2 B3 61.74(16) . . ?
B6 C2 B3 112.77(15) . . ?
C15' C12 O2 124.4(6) . . ?
O2 C12 C13 106.7(2) . . ?
O2 C12 C15 105.3(2) . . ?
C13 C12 C15 112.9(3) . . ?
O2 C12 C14 111.1(3) . . ?
C13 C12 C14 110.5(3) . . ?
C15 C12 C14 110.2(4) . . ?
C15' C12 C14' 116.0(11) . . ?
O2 C12 C14' 91.1(8) . . ?
C15' C12 C13' 112.1(10) . . ?
O2 C12 C13' 108.4(5) . . ?
C14' C12 C13' 100.9(12) . . ?
O3 C16 C18 104.5(2) . . ?
O3 C16 C17 109.8(2) . . ?
C18 C16 C17 112.4(3) . . ?
O3 C16 C19 108.3(3) . . ?
C18 C16 C19 110.6(3) . . ?
C17 C16 C19 111.0(3) . . ?
O1 C20 N1 125.12(17) . . ?
O1 C20 C1 120.22(17) . . ?
N1 C20 C1 114.66(15) . . ?
N1 C21 C22 109.48(16) . . ?
N1 C21 C23 106.40(16) . . ?
C22 C21 C23 110.6(2) . . ?
N1 C21 C24 110.17(16) . . ?
C22 C21 C24 112.23(17) . . ?
C23 C21 C24 107.80(17) . . ?
N2 C24 C25 121.73(18) . . ?
N2 C24 C21 114.73(17) . . ?
C25 C24 C21 123.40(17) . . ?
C24 C25 C26 119.1(2) . . ?
C27 C26 C25 119.1(2) . . ?
C28 C27 C26 118.3(2) . . ?
N2 C28 C27 124.5(2) . . ?
C1 B3 C2 58.39(12) . . ?
C1 B3 B8 105.35(15) . . ?
C2 B3 B8 105.43(18) . . ?
C1 B3 B7 105.51(19) . . ?
C2 B3 B7 58.58(16) . . ?
B8 B3 B7 60.14(15) . . ?
C1 B3 B4 59.57(11) . . ?
C2 B3 B4 107.12(16) . . ?
B8 B3 B4 60.28(12) . . ?
B7 B3 B4 109.14(17) . . ?
O3 B4 C1 112.71(15) . . ?
O3 B4 B8 136.10(18) . . ?
C1 B4 B8 102.42(15) . . ?
O3 B4 B9 131.28(17) . . ?
C1 B4 B9 102.32(14) . . ?
B8 B4 B9 59.87(12) . . ?
O3 B4 B3 121.48(17) . . ?
C1 B4 B3 57.61(11) . . ?
B8 B4 B3 58.42(12) . . ?
B9 B4 B3 105.50(16) . . ?
O3 B4 B5 114.03(16) . . ?
C1 B4 B5 58.71(10) . . ?
B8 B4 B5 106.31(15) . . ?
B9 B4 B5 58.24(11) . . ?
B3 B4 B5 106.37(15) . . ?
O2 B5 C1 114.34(14) . . ?
O2 B5 B9 134.30(16) . . ?
C1 B5 B9 102.29(13) . . ?
O2 B5 B10 130.46(17) . . ?
C1 B5 B10 102.43(15) . . ?
B9 B5 B10 60.39(13) . . ?
O2 B5 B6 116.08(16) . . ?
C1 B5 B6 57.30(12) . . ?
B9 B5 B6 106.23(15) . . ?
B10 B5 B6 58.84(13) . . ?
O2 B5 B4 119.99(16) . . ?
C1 B5 B4 57.73(10) . . ?
B9 B5 B4 59.17(11) . . ?
B10 B5 B4 107.25(15) . . ?
B6 B5 B4 105.92(14) . . ?
C2 B6 C1 58.55(13) . . ?
C2 B6 B10 105.15(18) . . ?
C1 B6 B10 105.60(16) . . ?
C2 B6 B11 58.01(16) . . ?
C1 B6 B11 104.95(19) . . ?
B10 B6 B11 59.76(15) . . ?
C2 B6 B5 107.67(16) . . ?
C1 B6 B5 60.37(11) . . ?
B10 B6 B5 59.92(13) . . ?
B11 B6 B5 108.40(17) . . ?
C2 B7 B3 59.68(14) . . ?
C2 B7 B11 58.49(16) . . ?
B3 B7 B11 108.21(18) . . ?
C2 B7 B8 106.12(17) . . ?
B3 B7 B8 59.93(15) . . ?
B11 B7 B8 108.54(19) . . ?
C2 B7 B12 105.1(2) . . ?
B3 B7 B12 107.94(18) . . ?
B11 B7 B12 59.97(17) . . ?
B8 B7 B12 60.30(15) . . ?
B3 B8 B7 59.93(15) . . ?
B3 B8 B12 107.88(19) . . ?
B7 B8 B12 60.22(17) . . ?
B3 B8 B9 107.98(15) . . ?
B7 B8 B9 107.66(19) . . ?
B12 B8 B9 59.22(14) . . ?
B3 B8 B4 61.30(12) . . ?
B7 B8 B4 109.79(16) . . ?
B12 B8 B4 108.64(17) . . ?
B9 B8 B4 60.20(12) . . ?
B12 B9 B5 108.99(16) . . ?
B12 B9 B8 59.98(15) . . ?
B5 B9 B8 109.79(14) . . ?
B12 B9 B10 59.69(15) . . ?
B5 B9 B10 59.91(12) . . ?
B8 B9 B10 107.52(17) . . ?
B12 B9 B4 109.03(16) . . ?
B5 B9 B4 62.59(11) . . ?
B8 B9 B4 59.93(12) . . ?
B10 B9 B4 109.56(15) . . ?
B11 B10 B6 60.41(15) . . ?
B11 B10 B12 60.04(16) . . ?
B6 B10 B12 108.11(19) . . ?
B11 B10 B5 109.97(17) . . ?
B6 B10 B5 61.23(13) . . ?
B12 B10 B5 108.52(18) . . ?
B11 B10 B9 107.42(19) . . ?
B6 B10 B9 107.54(16) . . ?
B12 B10 B9 59.33(14) . . ?
B5 B10 B9 59.69(12) . . ?
C2 B11 B7 59.08(16) . . ?
C2 B11 B10 106.20(18) . . ?
B7 B11 B10 108.9(2) . . ?
C2 B11 B12 105.9(2) . . ?
B7 B11 B12 60.43(17) . . ?
B10 B11 B12 60.17(15) . . ?
C2 B11 B6 59.28(14) . . ?
B7 B11 B6 108.2(2) . . ?
B10 B11 B6 59.84(15) . . ?
B12 B11 B6 107.77(18) . . ?
B9 B12 B11 108.53(17) . . ?
B9 B12 B10 60.98(14) . . ?
B11 B12 B10 59.78(17) . . ?
B9 B12 B7 108.34(18) . . ?
B11 B12 B7 59.59(18) . . ?
B10 B12 B7 107.88(18) . . ?
B9 B12 B8 60.81(14) . . ?
B11 B12 B8 107.58(19) . . ?
B10 B12 B8 109.19(17) . . ?
B7 B12 B8 59.48(17) . . ?
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
N1 C20 1.324(2) . ?
N1 C21 1.476(2) . ?
N2 C24 1.337(2) . ?
N2 C28 1.337(3) . ?
O1 C20 1.212(2) . ?
O2 B5 1.379(2) . ?
O2 C12 1.444(2) . ?
O3 B4 1.368(3) . ?
O3 C16 1.438(3) . ?
C1 C20 1.536(2) . ?
C1 C2 1.671(3) . ?
C1 B6 1.709(3) . ?
C1 B3 1.711(3) . ?
C1 B4 1.747(3) . ?
C1 B5 1.765(2) . ?
C2 C11 1.519(3) . ?
C2 B11 1.686(4) . ?
C2 B7 1.696(3) . ?
C2 B6 1.709(4) . ?
C2 B3 1.716(4) . ?
C12 C15' 1.378(12) . ?
C12 C13 1.470(4) . ?
C12 C15 1.500(5) . ?
C12 C14 1.529(5) . ?
C12 C14' 1.575(16) . ?
C12 C13' 1.619(14) . ?
C16 C18 1.508(4) . ?
C16 C17 1.509(4) . ?
C16 C19 1.520(5) . ?
C21 C22 1.523(3) . ?
C21 C23 1.528(3) . ?
C21 C24 1.531(3) . ?
C24 C25 1.365(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.358(4) . ?
C27 C28 1.341(4) . ?
B3 B8 1.751(3) . ?
B3 B7 1.751(4) . ?
B3 B4 1.802(3) . ?
B4 B8 1.784(3) . ?
B4 B9 1.789(3) . ?
B4 B5 1.850(3) . ?
B5 B9 1.772(3) . ?
B5 B10 1.776(3) . ?
B5 B6 1.799(3) . ?
B6 B10 1.756(3) . ?
B6 B11 1.766(4) . ?
B7 B11 1.752(5) . ?
B7 B8 1.754(4) . ?
B7 B12 1.767(4) . ?
B8 B12 1.769(4) . ?
B8 B9 1.784(3) . ?
B9 B12 1.755(3) . ?
B9 B10 1.784(4) . ?
B10 B11 1.755(4) . ?
B10 B12 1.762(4) . ?
B11 B12 1.759(4) . ?
