#------------------------------------------------------------------------------
#$Date: 2015-11-07 00:28:10 +0100 (Sat 07 de Nov de 2015) $
#$Revision: 170145 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118038.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_7118038
loop_
_publ_author_name
'Braunschweig, Holger'
'Jimenez-Halla, J Oscar C'
'Radacki, Krzysztof'
'Shang, Rong'
_publ_section_title
;
 A metal-mediated boron-centred isomerisation reaction via C-H activation.
;
_journal_issue                   92
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              16569
_journal_page_last               16572
_journal_paper_doi               10.1039/c5cc07681a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C19 H24 B Mn N2 O3'
_chemical_formula_sum            'C19 H24 B Mn N2 O3'
_chemical_formula_weight         394.15
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.902(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0538(15)
_cell_length_b                   22.484(3)
_cell_length_c                   14.589(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.31
_cell_volume                     1943.1(7)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22047
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/4 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane/dichloromethane'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0292
_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)+(0.0303P)²+1.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3404
_reflns_number_total             3810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07681a2.cif
_cod_data_source_block           5
_cod_database_code               7118038
_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   0.802
_shelx_estimated_absorpt_t_max   0.979
_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
Mn1_1 Mn 0.30546(4) 0.39129(2) 0.41202(2) 0.01449(9) Uani 1 1 d . .
C1_1 C 0.5131(3) 0.35410(8) 0.49937(13) 0.0250(4) Uani 1 1 d . .
O1_1 O 0.6476(2) 0.33102(7) 0.55476(11) 0.0420(4) Uani 1 1 d . .
C2_1 C 0.1492(3) 0.41650(7) 0.49516(12) 0.0201(4) Uani 1 1 d . .
O2_1 O 0.0422(2) 0.43329(6) 0.54734(9) 0.0274(3) Uani 1 1 d . .
C3_1 C 0.1243(3) 0.32766(7) 0.38811(11) 0.0178(3) Uani 1 1 d . .
O3_1 O 0.0007(2) 0.28856(5) 0.37115(9) 0.0255(3) Uani 1 1 d . .
C1_2 C 0.3119(3) 0.39531(7) 0.26274(11) 0.0144(3) Uani 1 1 d . .
C2_2 C 0.5321(3) 0.40493(7) 0.31878(11) 0.0165(3) Uani 1 1 d . .
H2_2 H 0.6602 0.3808 0.3174 0.020 Uiso 1 1 calc R U
C3_2 C 0.5322(3) 0.45600(7) 0.37714(12) 0.0199(4) Uani 1 1 d . .
H3_2 H 0.6579 0.4713 0.4207 0.024 Uiso 1 1 calc R U
C4_2 C 0.3121(3) 0.47933(7) 0.35818(12) 0.0203(4) Uani 1 1 d . .
H4_2 H 0.2624 0.5137 0.3861 0.024 Uiso 1 1 calc R U
C5_2 C 0.1767(3) 0.44225(7) 0.28959(11) 0.0167(3) Uani 1 1 d . .
H5_2 H 0.0200 0.4477 0.2652 0.020 Uiso 1 1 calc R U
B1_3 B 0.2078(3) 0.34913(8) 0.17974(13) 0.0152(4) Uani 1 1 d . .
H1_3 H 0.017(3) 0.3479(9) 0.1740(13) 0.023 Uiso 1 1 d . U
C2_3 C 0.2626(3) 0.36866(8) 0.07851(12) 0.0201(4) Uani 1 1 d . .
C3_3 C 0.1596(4) 0.32349(8) 0.00290(13) 0.0283(4) Uani 1 1 d . .
H3A_3 H 0.1819 0.3373 -0.0583 0.042 Uiso 1 1 calc R U
H3B_3 H -0.0023 0.3195 0.0014 0.042 Uiso 1 1 calc R U
H3C_3 H 0.2334 0.2848 0.0173 0.042 Uiso 1 1 calc R U
C4_3 C 0.5142(4) 0.37381(11) 0.07872(15) 0.0378(5) Uani 1 1 d . .
H4A_3 H 0.5341 0.3872 0.0170 0.057 Uiso 1 1 calc R U
H4B_3 H 0.5862 0.3349 0.0929 0.057 Uiso 1 1 calc R U
H4C_3 H 0.5836 0.4026 0.1264 0.057 Uiso 1 1 calc R U
C5_3 C 0.1513(4) 0.42919(8) 0.05116(13) 0.0270(4) Uani 1 1 d . .
H5A_3 H 0.1726 0.4403 -0.0114 0.041 Uiso 1 1 calc R U
H5B_3 H 0.2207 0.4593 0.0966 0.041 Uiso 1 1 calc R U
H5C_3 H -0.0105 0.4266 0.0508 0.041 Uiso 1 1 calc R U
N1_4 N 0.2854(2) 0.28175(6) 0.20532(9) 0.0150(3) Uani 1 1 d . .
C2_4 C 0.1323(3) 0.23722(7) 0.18870(12) 0.0174(3) Uani 1 1 d . .
H2_4 H -0.0191 0.2469 0.1603 0.021 Uiso 1 1 calc R U
C3_4 C 0.1834(3) 0.17899(7) 0.21055(12) 0.0176(3) Uani 1 1 d . .
H3_4 H 0.0688 0.1495 0.1967 0.021 Uiso 1 1 calc R U
C4_4 C 0.4053(3) 0.16247(7) 0.25360(11) 0.0172(3) Uani 1 1 d . .
C5_4 C 0.5654(3) 0.20904(7) 0.26823(12) 0.0196(4) Uani 1 1 d . .
H5_4 H 0.7188 0.2008 0.2954 0.024 Uiso 1 1 calc R U
C6_4 C 0.4997(3) 0.26604(7) 0.24330(12) 0.0184(3) Uani 1 1 d . .
H6_4 H 0.6116 0.2963 0.2534 0.022 Uiso 1 1 calc R U
N7_4 N 0.4639(3) 0.10575(6) 0.27883(11) 0.0213(3) Uani 1 1 d . .
C8_4 C 0.2936(3) 0.05979(7) 0.27739(13) 0.0222(4) Uani 1 1 d . .
H8A_4 H 0.3679 0.0217 0.2960 0.033 Uiso 1 1 calc R U
H8B_4 H 0.2012 0.0564 0.2140 0.033 Uiso 1 1 calc R U
H8C_4 H 0.1971 0.0704 0.3212 0.033 Uiso 1 1 calc R U
C9_4 C 0.6950(3) 0.09137(8) 0.32198(15) 0.0281(4) Uani 1 1 d . .
H9A_4 H 0.7111 0.0481 0.3290 0.042 Uiso 1 1 calc R U
H9B_4 H 0.7344 0.1103 0.3837 0.042 Uiso 1 1 calc R U
H9C_4 H 0.7960 0.1060 0.2824 0.042 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'
Mn Mn 0.3368 0.7283 '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
C2_1 Mn1_1 C3_1 89.83(8)
C2_1 Mn1_1 C1_1 93.28(8)
C3_1 Mn1_1 C1_1 94.41(8)
C2_1 Mn1_1 C5_2 104.27(7)
C3_1 Mn1_1 C5_2 99.36(7)
C1_1 Mn1_1 C5_2 157.62(8)
C2_1 Mn1_1 C3_2 113.86(7)
C3_1 Mn1_1 C3_2 153.65(7)
C1_1 Mn1_1 C3_2 95.51(8)
C5_2 Mn1_1 C3_2 64.87(7)
C2_1 Mn1_1 C4_2 90.48(7)
C3_1 Mn1_1 C4_2 136.56(7)
C1_1 Mn1_1 C4_2 128.92(8)
C5_2 Mn1_1 C4_2 39.05(6)
C3_2 Mn1_1 C4_2 38.48(7)
C2_1 Mn1_1 C2_2 152.55(7)
C3_1 Mn1_1 C2_2 115.89(7)
C1_1 Mn1_1 C2_2 94.06(8)
C5_2 Mn1_1 C2_2 64.06(7)
C3_2 Mn1_1 C2_2 39.05(6)
C4_2 Mn1_1 C2_2 64.57(7)
C2_1 Mn1_1 C1_2 141.91(7)
C3_1 Mn1_1 C1_2 88.57(7)
C1_1 Mn1_1 C1_2 124.79(8)
C5_2 Mn1_1 C1_2 38.89(6)
C3_2 Mn1_1 C1_2 65.79(6)
C4_2 Mn1_1 C1_2 65.77(6)
C2_2 Mn1_1 C1_2 38.52(6)
O1_1 C1_1 Mn1_1 178.98(18)
O2_1 C2_1 Mn1_1 178.06(16)
O3_1 C3_1 Mn1_1 177.00(15)
C2_2 C1_2 C5_2 104.43(14)
C2_2 C1_2 B1_3 134.21(15)
C5_2 C1_2 B1_3 121.21(14)
C2_2 C1_2 Mn1_1 69.08(9)
C5_2 C1_2 Mn1_1 68.37(9)
B1_3 C1_2 Mn1_1 129.29(11)
C3_2 C2_2 C1_2 110.36(15)
C3_2 C2_2 Mn1_1 70.04(10)
C1_2 C2_2 Mn1_1 72.40(9)
C3_2 C2_2 H2_2 124.8
C1_2 C2_2 H2_2 124.8
Mn1_1 C2_2 H2_2 124.3
C4_2 C3_2 C2_2 107.38(15)
C4_2 C3_2 Mn1_1 70.78(10)
C2_2 C3_2 Mn1_1 70.91(9)
C4_2 C3_2 H3_2 126.3
C2_2 C3_2 H3_2 126.3
Mn1_1 C3_2 H3_2 123.6
C3_2 C4_2 C5_2 107.74(15)
C3_2 C4_2 Mn1_1 70.74(10)
C5_2 C4_2 Mn1_1 70.36(9)
C3_2 C4_2 H4_2 126.1
C5_2 C4_2 H4_2 126.1
Mn1_1 C4_2 H4_2 124.4
C4_2 C5_2 C1_2 110.08(15)
C4_2 C5_2 Mn1_1 70.59(9)
C1_2 C5_2 Mn1_1 72.74(9)
C4_2 C5_2 H5_2 125.0
C1_2 C5_2 H5_2 125.0
Mn1_1 C5_2 H5_2 123.3
N1_4 B1_3 C1_2 112.37(13)
N1_4 B1_3 C2_3 110.98(13)
C1_2 B1_3 C2_3 112.45(14)
N1_4 B1_3 H1_3 103.7(10)
C1_2 B1_3 H1_3 107.5(10)
C2_3 B1_3 H1_3 109.3(10)
C4_3 C2_3 C3_3 108.00(16)
C4_3 C2_3 C5_3 108.52(16)
C3_3 C2_3 C5_3 107.98(14)
C4_3 C2_3 B1_3 113.94(14)
C3_3 C2_3 B1_3 110.04(15)
C5_3 C2_3 B1_3 108.20(14)
C2_3 C3_3 H3A_3 109.5
C2_3 C3_3 H3B_3 109.5
H3A_3 C3_3 H3B_3 109.5
C2_3 C3_3 H3C_3 109.5
H3A_3 C3_3 H3C_3 109.5
H3B_3 C3_3 H3C_3 109.5
C2_3 C4_3 H4A_3 109.5
C2_3 C4_3 H4B_3 109.5
H4A_3 C4_3 H4B_3 109.5
C2_3 C4_3 H4C_3 109.5
H4A_3 C4_3 H4C_3 109.5
H4B_3 C4_3 H4C_3 109.5
C2_3 C5_3 H5A_3 109.5
C2_3 C5_3 H5B_3 109.5
H5A_3 C5_3 H5B_3 109.5
C2_3 C5_3 H5C_3 109.5
H5A_3 C5_3 H5C_3 109.5
H5B_3 C5_3 H5C_3 109.5
C6_4 N1_4 C2_4 116.45(14)
C6_4 N1_4 B1_3 123.55(13)
C2_4 N1_4 B1_3 120.00(13)
N1_4 C2_4 C3_4 123.61(15)
N1_4 C2_4 H2_4 118.2
C3_4 C2_4 H2_4 118.2
C2_4 C3_4 C4_4 120.31(15)
C2_4 C3_4 H3_4 119.8
C4_4 C3_4 H3_4 119.8
N7_4 C4_4 C3_4 122.76(15)
N7_4 C4_4 C5_4 121.59(15)
C3_4 C4_4 C5_4 115.66(15)
C6_4 C5_4 C4_4 120.07(15)
C6_4 C5_4 H5_4 120.0
C4_4 C5_4 H5_4 120.0
N1_4 C6_4 C5_4 123.84(15)
N1_4 C6_4 H6_4 118.1
C5_4 C6_4 H6_4 118.1
C4_4 N7_4 C9_4 120.27(14)
C4_4 N7_4 C8_4 121.28(15)
C9_4 N7_4 C8_4 117.75(14)
N7_4 C8_4 H8A_4 109.5
N7_4 C8_4 H8B_4 109.5
H8A_4 C8_4 H8B_4 109.5
N7_4 C8_4 H8C_4 109.5
H8A_4 C8_4 H8C_4 109.5
H8B_4 C8_4 H8C_4 109.5
N7_4 C9_4 H9A_4 109.5
N7_4 C9_4 H9B_4 109.5
H9A_4 C9_4 H9B_4 109.5
N7_4 C9_4 H9C_4 109.5
H9A_4 C9_4 H9C_4 109.5
H9B_4 C9_4 H9C_4 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn1_1 C2_1 1.7776(19)
Mn1_1 C3_1 1.7928(18)
Mn1_1 C1_1 1.8006(19)
Mn1_1 C5_2 2.1299(16)
Mn1_1 C3_2 2.1326(17)
Mn1_1 C4_2 2.1330(16)
Mn1_1 C2_2 2.1441(17)
Mn1_1 C1_2 2.1881(17)
C1_1 O1_1 1.146(2)
C2_1 O2_1 1.160(2)
C3_1 O3_1 1.148(2)
C1_2 C2_2 1.430(2)
C1_2 C5_2 1.438(2)
C1_2 B1_3 1.621(2)
C2_2 C3_2 1.429(2)
C2_2 H2_2 0.9500
C3_2 C4_2 1.406(3)
C3_2 H3_2 0.9500
C4_2 C5_2 1.425(2)
C4_2 H4_2 0.9500
C5_2 H5_2 0.9500
B1_3 N1_4 1.607(2)
B1_3 C2_3 1.639(3)
B1_3 H1_3 1.143(19)
C2_3 C4_3 1.527(3)
C2_3 C3_3 1.534(2)
C2_3 C5_3 1.534(2)
C3_3 H3A_3 0.9800
C3_3 H3B_3 0.9800
C3_3 H3C_3 0.9800
C4_3 H4A_3 0.9800
C4_3 H4B_3 0.9800
C4_3 H4C_3 0.9800
C5_3 H5A_3 0.9800
C5_3 H5B_3 0.9800
C5_3 H5C_3 0.9800
N1_4 C6_4 1.349(2)
N1_4 C2_4 1.352(2)
C2_4 C3_4 1.368(2)
C2_4 H2_4 0.9500
C3_4 C4_4 1.410(2)
C3_4 H3_4 0.9500
C4_4 N7_4 1.354(2)
C4_4 C5_4 1.413(2)
C5_4 C6_4 1.369(2)
C5_4 H5_4 0.9500
C6_4 H6_4 0.9500
N7_4 C9_4 1.447(2)
N7_4 C8_4 1.457(2)
C8_4 H8A_4 0.9800
C8_4 H8B_4 0.9800
C8_4 H8C_4 0.9800
C9_4 H9A_4 0.9800
C9_4 H9B_4 0.9800
C9_4 H9C_4 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
C5_2 C1_2 C2_2 C3_2 -0.41(18)
B1_3 C1_2 C2_2 C3_2 174.96(16)
Mn1_1 C1_2 C2_2 C3_2 -60.02(12)
C5_2 C1_2 C2_2 Mn1_1 59.61(10)
B1_3 C1_2 C2_2 Mn1_1 -125.02(18)
C1_2 C2_2 C3_2 C4_2 -0.29(19)
Mn1_1 C2_2 C3_2 C4_2 -61.75(12)
C1_2 C2_2 C3_2 Mn1_1 61.45(12)
C2_2 C3_2 C4_2 C5_2 0.89(19)
Mn1_1 C3_2 C4_2 C5_2 -60.95(11)
C2_2 C3_2 C4_2 Mn1_1 61.84(11)
C3_2 C4_2 C5_2 C1_2 -1.18(18)
Mn1_1 C4_2 C5_2 C1_2 -62.37(11)
C3_2 C4_2 C5_2 Mn1_1 61.19(12)
C2_2 C1_2 C5_2 C4_2 0.97(17)
B1_3 C1_2 C5_2 C4_2 -175.15(14)
Mn1_1 C1_2 C5_2 C4_2 61.05(11)
C2_2 C1_2 C5_2 Mn1_1 -60.09(10)
B1_3 C1_2 C5_2 Mn1_1 123.80(14)
C2_2 C1_2 B1_3 N1_4 47.4(2)
C5_2 C1_2 B1_3 N1_4 -137.87(15)
Mn1_1 C1_2 B1_3 N1_4 -51.37(19)
C2_2 C1_2 B1_3 C2_3 -78.7(2)
C5_2 C1_2 B1_3 C2_3 96.04(18)
Mn1_1 C1_2 B1_3 C2_3 -177.46(11)
N1_4 B1_3 C2_3 C4_3 -68.13(19)
C1_2 B1_3 C2_3 C4_3 58.7(2)
N1_4 B1_3 C2_3 C3_3 53.32(18)
C1_2 B1_3 C2_3 C3_3 -179.85(14)
N1_4 B1_3 C2_3 C5_3 171.08(14)
C1_2 B1_3 C2_3 C5_3 -62.08(18)
C1_2 B1_3 N1_4 C6_4 -45.3(2)
C2_3 B1_3 N1_4 C6_4 81.60(19)
C1_2 B1_3 N1_4 C2_4 134.84(15)
C2_3 B1_3 N1_4 C2_4 -98.28(17)
C6_4 N1_4 C2_4 C3_4 1.8(2)
B1_3 N1_4 C2_4 C3_4 -178.31(15)
N1_4 C2_4 C3_4 C4_4 0.6(3)
C2_4 C3_4 C4_4 N7_4 178.31(16)
C2_4 C3_4 C4_4 C5_4 -2.3(2)
N7_4 C4_4 C5_4 C6_4 -178.91(16)
C3_4 C4_4 C5_4 C6_4 1.7(2)
C2_4 N1_4 C6_4 C5_4 -2.5(2)
B1_3 N1_4 C6_4 C5_4 177.66(16)
C4_4 C5_4 C6_4 N1_4 0.7(3)
C3_4 C4_4 N7_4 C9_4 179.41(16)
C5_4 C4_4 N7_4 C9_4 0.0(3)
C3_4 C4_4 N7_4 C8_4 -10.4(3)
C5_4 C4_4 N7_4 C8_4 170.18(16)
