#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312605.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312605
loop_
_publ_author_name
'Zigelstein, Rachel'
'Lough, Alan J.'
'Bender, Timothy P.'
_publ_section_title
;
 The influence of the axial group on the crystal structures of boron
 subphthalocyanines.
;
_journal_coeditor_code           DG3059
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006934
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C28 H21 B N6 O'
_chemical_formula_moiety         'C28 H21 B N6 O'
_chemical_formula_sum            'C28 H21 B N6 O'
_chemical_formula_weight         468.32
_chemical_name_systematic
;
(Butanolato)(subphthalocyaninato)boron
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6398(8)
_cell_length_b                   15.2842(9)
_cell_length_c                   20.5313(12)
_cell_measurement_reflns_used    7196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.46
_cell_measurement_theta_min      4.70
_cell_volume                     4594.0(5)
_computing_cell_refinement
;
APEX4 (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
APEX4 (Bruker, 2021)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45733
_diffrn_reflns_theta_full        66.265
_diffrn_reflns_theta_max         66.265
_diffrn_reflns_theta_min         4.704
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0380
_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)+(0.0386P)²+1.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                3295
_reflns_number_total             3951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d2365_a
_cod_database_code               2312605
_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   0.905
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.65454(7) 0.16749(7) 0.52754(5) 0.0285(3) Uani d 1 . .
N N1 0.58690(8) 0.22126(8) 0.42800(6) 0.0248(3) Uani d 1 . .
N N2 0.44187(9) 0.26949(8) 0.46684(6) 0.0263(3) Uani d 1 . .
N N3 0.57903(9) 0.31323(8) 0.51964(6) 0.0250(3) Uani d 1 . .
N N4 0.70172(8) 0.41129(8) 0.54038(6) 0.0267(3) Uani d 1 . .
N N5 0.71948(8) 0.29367(8) 0.46566(6) 0.0252(3) Uani d 1 . .
N N6 0.71634(9) 0.23507(8) 0.35842(6) 0.0275(3) Uani d 1 . .
C C1 0.62896(10) 0.21061(10) 0.36922(7) 0.0259(3) Uani d 1 . .
C C2 0.55680(11) 0.19102(10) 0.32311(7) 0.0269(3) Uani d 1 . .
C C3 0.55809(11) 0.17229(10) 0.25676(8) 0.0322(4) Uani d 1 . .
H H3A 0.614156 0.167151 0.233781 0.039 Uiso calc 1 . .
C C4 0.47546(12) 0.16141(11) 0.22530(8) 0.0363(4) Uani d 1 . .
H H4A 0.475089 0.147802 0.180154 0.044 Uiso calc 1 . .
C C5 0.39223(12) 0.16993(11) 0.25832(8) 0.0342(4) Uani d 1 . .
H H5A 0.336628 0.162068 0.235187 0.041 Uiso calc 1 . .
C C6 0.38963(11) 0.18955(10) 0.32386(8) 0.0300(4) Uani d 1 . .
H H6A 0.333032 0.195459 0.346052 0.036 Uiso calc 1 . .
C C7 0.47213(11) 0.20048(10) 0.35668(7) 0.0263(3) Uani d 1 . .
C C8 0.49379(10) 0.22703(10) 0.42291(7) 0.0253(3) Uani d 1 . .
C C9 0.48618(10) 0.31643(10) 0.51220(7) 0.0251(3) Uani d 1 . .
C C10 0.45570(10) 0.39165(10) 0.55014(7) 0.0264(3) Uani d 1 . .
C C11 0.36938(11) 0.42489(11) 0.56440(7) 0.0303(4) Uani d 1 . .
H H11A 0.315704 0.397116 0.548633 0.036 Uiso calc 1 . .
C C12 0.36428(12) 0.49964(11) 0.60225(8) 0.0343(4) Uani d 1 . .
H H12A 0.306052 0.521543 0.614558 0.041 Uiso calc 1 . .
C C13 0.44299(12) 0.54373(11) 0.62283(8) 0.0343(4) Uani d 1 . .
H H13A 0.436989 0.595398 0.648198 0.041 Uiso calc 1 . .
C C14 0.52909(11) 0.51372(10) 0.60704(8) 0.0306(4) Uani d 1 . .
H H14A 0.582202 0.545163 0.619654 0.037 Uiso calc 1 . .
C C15 0.53575(10) 0.43579(10) 0.57201(7) 0.0260(3) Uani d 1 . .
C C16 0.61408(11) 0.38657(10) 0.54796(7) 0.0257(3) Uani d 1 . .
C C17 0.75094(10) 0.36772(10) 0.49558(7) 0.0256(3) Uani d 1 . .
C C18 0.82841(10) 0.39771(10) 0.45701(8) 0.0270(4) Uani d 1 . .
C C19 0.88477(11) 0.47080(10) 0.46284(8) 0.0304(4) Uani d 1 . .
H H19A 0.881078 0.508072 0.499773 0.036 Uiso calc 1 . .
C C20 0.94620(11) 0.48738(11) 0.41319(9) 0.0355(4) Uani d 1 . .
H H20A 0.986726 0.535668 0.416917 0.043 Uiso calc 1 . .
C C21 0.94995(11) 0.43464(12) 0.35767(9) 0.0372(4) Uani d 1 . .
H H21A 0.992352 0.448279 0.324149 0.045 Uiso calc 1 . .
C C22 0.89308(11) 0.36290(11) 0.35053(8) 0.0327(4) Uani d 1 . .
H H22A 0.895339 0.327776 0.312391 0.039 Uiso calc 1 . .
C C23 0.83258(10) 0.34367(10) 0.40074(8) 0.0275(3) Uani d 1 . .
C C24 0.75772(10) 0.28113(10) 0.40558(7) 0.0264(3) Uani d 1 . .
C C25 0.69849(13) 0.18122(11) 0.58877(8) 0.0371(4) Uani d 1 . .
H H25A 0.663075 0.223900 0.614799 0.045 Uiso calc 1 . .
H H25B 0.760334 0.205582 0.581576 0.045 Uiso calc 1 . .
C C26 0.70553(11) 0.09683(11) 0.62503(8) 0.0327(4) Uani d 1 . .
H H26A 0.742726 0.055377 0.599157 0.039 Uiso calc 1 . .
H H26B 0.643656 0.071458 0.629674 0.039 Uiso calc 1 . .
C C27 0.74800(13) 0.10629(12) 0.69235(8) 0.0405(4) Uani d 1 . .
H H27A 0.810516 0.130236 0.687871 0.049 Uiso calc 1 . .
H H27B 0.711594 0.148443 0.718175 0.049 Uiso calc 1 . .
C C28 0.75238(17) 0.02032(14) 0.72826(10) 0.0595(6) Uani d 1 . .
H H28A 0.785888 0.028192 0.769166 0.089 Uiso calc 1 . .
H H28B 0.783825 -0.023103 0.701230 0.089 Uiso calc 1 . .
H H28C 0.690291 0.000015 0.737717 0.089 Uiso calc 1 . .
B B1 0.63728(12) 0.24284(11) 0.48926(8) 0.0254(4) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
B1 O1 C25 . . 116.69(12) ?
C1 N1 C8 . . 112.90(12) ?
C1 N1 B1 . . 123.22(13) ?
C8 N1 B1 . . 122.74(13) ?
C9 N2 C8 . . 116.71(13) ?
C16 N3 C9 . . 113.09(13) ?
C16 N3 B1 . . 123.39(13) ?
C9 N3 B1 . . 122.74(13) ?
C17 N4 C16 . . 116.79(13) ?
C17 N5 C24 . . 112.53(13) ?
C17 N5 B1 . . 123.31(12) ?
C24 N5 B1 . . 122.86(12) ?
C24 N6 C1 . . 117.02(13) ?
N6 C1 N1 . . 122.64(14) ?
N6 C1 C2 . . 129.79(14) ?
N1 C1 C2 . . 105.86(13) ?
C3 C2 C7 . . 120.38(14) ?
C3 C2 C1 . . 132.19(15) ?
C7 C2 C1 . . 107.27(13) ?
C4 C3 C2 . . 118.07(15) ?
C4 C3 H3A . . 121.0 ?
C2 C3 H3A . . 121.0 ?
C3 C4 C5 . . 121.63(15) ?
C3 C4 H4A . . 119.2 ?
C5 C4 H4A . . 119.2 ?
C6 C5 C4 . . 121.09(15) ?
C6 C5 H5A . . 119.5 ?
C4 C5 H5A . . 119.5 ?
C5 C6 C7 . . 118.31(15) ?
C5 C6 H6A . . 120.8 ?
C7 C6 H6A . . 120.8 ?
C6 C7 C2 . . 120.51(14) ?
C6 C7 C8 . . 132.45(15) ?
C2 C7 C8 . . 106.90(13) ?
N2 C8 N1 . . 122.80(13) ?
N2 C8 C7 . . 129.64(14) ?
N1 C8 C7 . . 105.69(13) ?
N2 C9 N3 . . 122.56(14) ?
N2 C9 C10 . . 130.07(14) ?
N3 C9 C10 . . 105.80(13) ?
C11 C10 C15 . . 120.48(14) ?
C11 C10 C9 . . 132.62(15) ?
C15 C10 C9 . . 106.85(13) ?
C12 C11 C10 . . 117.91(15) ?
C12 C11 H11A . . 121.0 ?
C10 C11 H11A . . 121.0 ?
C11 C12 C13 . . 121.50(15) ?
C11 C12 H12A . . 119.3 ?
C13 C12 H12A . . 119.3 ?
C14 C13 C12 . . 121.39(15) ?
C14 C13 H13A . . 119.3 ?
C12 C13 H13A . . 119.3 ?
C13 C14 C15 . . 117.95(15) ?
C13 C14 H14A . . 121.0 ?
C15 C14 H14A . . 121.0 ?
C14 C15 C10 . . 120.62(14) ?
C14 C15 C16 . . 132.09(14) ?
C10 C15 C16 . . 107.22(13) ?
N4 C16 N3 . . 122.69(14) ?
N4 C16 C15 . . 130.09(14) ?
N3 C16 C15 . . 105.83(13) ?
N4 C17 N5 . . 122.45(14) ?
N4 C17 C18 . . 129.27(14) ?
N5 C17 C18 . . 106.15(13) ?
C19 C18 C23 . . 120.67(15) ?
C19 C18 C17 . . 131.76(15) ?
C23 C18 C17 . . 106.99(13) ?
C20 C19 C18 . . 117.94(15) ?
C20 C19 H19A . . 121.0 ?
C18 C19 H19A . . 121.0 ?
C19 C20 C21 . . 121.41(16) ?
C19 C20 H20A . . 119.3 ?
C21 C20 H20A . . 119.3 ?
C22 C21 C20 . . 121.31(16) ?
C22 C21 H21A . . 119.3 ?
C20 C21 H21A . . 119.3 ?
C21 C22 C23 . . 118.16(15) ?
C21 C22 H22A . . 120.9 ?
C23 C22 H22A . . 120.9 ?
C22 C23 C18 . . 120.46(14) ?
C22 C23 C24 . . 131.92(15) ?
C18 C23 C24 . . 107.07(13) ?
N6 C24 N5 . . 122.65(14) ?
N6 C24 C23 . . 129.38(14) ?
N5 C24 C23 . . 106.09(13) ?
O1 C25 C26 . . 110.07(13) ?
O1 C25 H25A . . 109.6 ?
C26 C25 H25A . . 109.6 ?
O1 C25 H25B . . 109.6 ?
C26 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.2 ?
C25 C26 C27 . . 113.51(14) ?
C25 C26 H26A . . 108.9 ?
C27 C26 H26A . . 108.9 ?
C25 C26 H26B . . 108.9 ?
C27 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C28 C27 C26 . . 112.24(15) ?
C28 C27 H27A . . 109.2 ?
C26 C27 H27A . . 109.2 ?
C28 C27 H27B . . 109.2 ?
C26 C27 H27B . . 109.2 ?
H27A C27 H27B . . 107.9 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O1 B1 N1 . . 112.04(13) ?
O1 B1 N3 . . 116.83(13) ?
N1 B1 N3 . . 103.09(12) ?
O1 B1 N5 . . 116.97(13) ?
N1 B1 N5 . . 103.67(12) ?
N3 B1 N5 . . 102.47(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
O1 B1 . 1.417(2) ?
O1 C25 . 1.4277(19) ?
N1 C1 . 1.3646(19) ?
N1 C8 . 1.3700(19) ?
N1 B1 . 1.495(2) ?
N2 C9 . 1.343(2) ?
N2 C8 . 1.346(2) ?
N3 C16 . 1.3630(19) ?
N3 C9 . 1.369(2) ?
N3 B1 . 1.508(2) ?
N4 C17 . 1.345(2) ?
N4 C16 . 1.346(2) ?
N5 C17 . 1.3676(19) ?
N5 C24 . 1.3680(19) ?
N5 B1 . 1.512(2) ?
N6 C24 . 1.342(2) ?
N6 C1 . 1.351(2) ?
C1 C2 . 1.450(2) ?
C2 C3 . 1.392(2) ?
C2 C7 . 1.426(2) ?
C3 C4 . 1.381(2) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.401(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.379(2) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.393(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.454(2) ?
C9 C10 . 1.459(2) ?
C10 C11 . 1.393(2) ?
C10 C15 . 1.425(2) ?
C11 C12 . 1.384(2) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.400(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.380(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.395(2) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.458(2) ?
C17 C18 . 1.457(2) ?
C18 C19 . 1.394(2) ?
C18 C23 . 1.421(2) ?
C19 C20 . 1.383(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.397(3) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.385(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.391(2) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.458(2) ?
C25 C26 . 1.493(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.523(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.508(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24 N6 C1 N1 . . . . -8.4(2) ?
C24 N6 C1 C2 . . . . 154.51(15) ?
C8 N1 C1 N6 . . . . 154.80(14) ?
B1 N1 C1 N6 . . . . -13.3(2) ?
C8 N1 C1 C2 . . . . -11.62(16) ?
B1 N1 C1 C2 . . . . -179.71(13) ?
N6 C1 C2 C3 . . . . 16.4(3) ?
N1 C1 C2 C3 . . . . -178.53(16) ?
N6 C1 C2 C7 . . . . -158.88(15) ?
N1 C1 C2 C7 . . . . 6.20(16) ?
C7 C2 C3 C4 . . . . -1.4(2) ?
C1 C2 C3 C4 . . . . -176.16(16) ?
C2 C3 C4 C5 . . . . 0.9(2) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
C4 C5 C6 C7 . . . . -0.2(2) ?
C5 C6 C7 C2 . . . . -0.3(2) ?
C5 C6 C7 C8 . . . . 174.89(16) ?
C3 C2 C7 C6 . . . . 1.2(2) ?
C1 C2 C7 C6 . . . . 177.11(14) ?
C3 C2 C7 C8 . . . . -175.16(14) ?
C1 C2 C7 C8 . . . . 0.78(16) ?
C9 N2 C8 N1 . . . . 8.5(2) ?
C9 N2 C8 C7 . . . . -153.64(15) ?
C1 N1 C8 N2 . . . . -153.67(14) ?
B1 N1 C8 N2 . . . . 14.5(2) ?
C1 N1 C8 C7 . . . . 12.10(17) ?
B1 N1 C8 C7 . . . . -179.74(13) ?
C6 C7 C8 N2 . . . . -18.7(3) ?
C2 C7 C8 N2 . . . . 156.99(15) ?
C6 C7 C8 N1 . . . . 176.85(16) ?
C2 C7 C8 N1 . . . . -7.44(16) ?
C8 N2 C9 N3 . . . . -8.3(2) ?
C8 N2 C9 C10 . . . . 155.31(15) ?
C16 N3 C9 N2 . . . . 155.60(14) ?
B1 N3 C9 N2 . . . . -14.6(2) ?
C16 N3 C9 C10 . . . . -11.42(17) ?
B1 N3 C9 C10 . . . . 178.37(13) ?
N2 C9 C10 C11 . . . . 18.6(3) ?
N3 C9 C10 C11 . . . . -175.67(16) ?
N2 C9 C10 C15 . . . . -158.69(15) ?
N3 C9 C10 C15 . . . . 6.99(16) ?
C15 C10 C11 C12 . . . . -2.4(2) ?
C9 C10 C11 C12 . . . . -179.44(15) ?
C10 C11 C12 C13 . . . . 3.5(2) ?
C11 C12 C13 C14 . . . . -1.0(2) ?
C12 C13 C14 C15 . . . . -2.5(2) ?
C13 C14 C15 C10 . . . . 3.5(2) ?
C13 C14 C15 C16 . . . . -179.89(16) ?
C11 C10 C15 C14 . . . . -1.1(2) ?
C9 C10 C15 C14 . . . . 176.62(13) ?
C11 C10 C15 C16 . . . . -178.43(14) ?
C9 C10 C15 C16 . . . . -0.71(16) ?
C17 N4 C16 N3 . . . . 9.7(2) ?
C17 N4 C16 C15 . . . . -154.90(15) ?
C9 N3 C16 N4 . . . . -156.81(14) ?
B1 N3 C16 N4 . . . . 13.3(2) ?
C9 N3 C16 C15 . . . . 10.97(17) ?
B1 N3 C16 C15 . . . . -178.90(13) ?
C14 C15 C16 N4 . . . . -16.2(3) ?
C10 C15 C16 N4 . . . . 160.67(15) ?
C14 C15 C16 N3 . . . . 177.24(15) ?
C10 C15 C16 N3 . . . . -5.86(16) ?
C16 N4 C17 N5 . . . . -9.5(2) ?
C16 N4 C17 C18 . . . . 151.51(15) ?
C24 N5 C17 N4 . . . . 153.85(14) ?
B1 N5 C17 N4 . . . . -13.5(2) ?
C24 N5 C17 C18 . . . . -10.97(16) ?
B1 N5 C17 C18 . . . . -178.28(13) ?
N4 C17 C18 C19 . . . . 14.1(3) ?
N5 C17 C18 C19 . . . . 177.53(16) ?
N4 C17 C18 C23 . . . . -157.01(15) ?
N5 C17 C18 C23 . . . . 6.41(16) ?
C23 C18 C19 C20 . . . . -1.8(2) ?
C17 C18 C19 C20 . . . . -171.89(16) ?
C18 C19 C20 C21 . . . . 2.2(2) ?
C19 C20 C21 C22 . . . . -0.9(3) ?
C20 C21 C22 C23 . . . . -0.9(2) ?
C21 C22 C23 C18 . . . . 1.3(2) ?
C21 C22 C23 C24 . . . . 171.58(16) ?
C19 C18 C23 C22 . . . . 0.0(2) ?
C17 C18 C23 C22 . . . . 172.32(14) ?
C19 C18 C23 C24 . . . . -172.41(14) ?
C17 C18 C23 C24 . . . . -0.10(16) ?
C1 N6 C24 N5 . . . . 8.6(2) ?
C1 N6 C24 C23 . . . . -153.51(15) ?
C17 N5 C24 N6 . . . . -154.79(14) ?
B1 N5 C24 N6 . . . . 12.6(2) ?
C17 N5 C24 C23 . . . . 10.90(16) ?
B1 N5 C24 C23 . . . . 178.27(13) ?
C22 C23 C24 N6 . . . . -13.1(3) ?
C18 C23 C24 N6 . . . . 158.15(15) ?
C22 C23 C24 N5 . . . . -177.46(16) ?
C18 C23 C24 N5 . . . . -6.24(16) ?
B1 O1 C25 C26 . . . . 175.87(14) ?
O1 C25 C26 C27 . . . . -177.48(14) ?
C25 C26 C27 C28 . . . . 178.82(17) ?
C25 O1 B1 N1 . . . . -177.06(13) ?
C25 O1 B1 N3 . . . . -58.47(19) ?
C25 O1 B1 N5 . . . . 63.47(18) ?
C1 N1 B1 O1 . . . . -97.97(16) ?
C8 N1 B1 O1 . . . . 95.08(17) ?
C1 N1 B1 N3 . . . . 135.58(14) ?
C8 N1 B1 N3 . . . . -31.36(18) ?
C1 N1 B1 N5 . . . . 29.03(18) ?
C8 N1 B1 N5 . . . . -137.91(13) ?
C16 N3 B1 O1 . . . . 98.99(17) ?
C9 N3 B1 O1 . . . . -91.81(17) ?
C16 N3 B1 N1 . . . . -137.69(13) ?
C9 N3 B1 N1 . . . . 31.50(18) ?
C16 N3 B1 N5 . . . . -30.24(18) ?
C9 N3 B1 N5 . . . . 138.96(14) ?
C17 N5 B1 O1 . . . . -98.84(17) ?
C24 N5 B1 O1 . . . . 95.14(17) ?
C17 N5 B1 N1 . . . . 137.31(13) ?
C24 N5 B1 N1 . . . . -28.71(18) ?
C17 N5 B1 N3 . . . . 30.30(18) ?
C24 N5 B1 N3 . . . . -135.72(13) ?
