#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312602.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_2312602
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          'C26 H17 B N6 O'
_chemical_formula_moiety         'C26 H17 B N6 O'
_chemical_formula_sum            'C26 H17 B N6 O'
_chemical_formula_weight         440.26
_chemical_name_systematic
;
(Ethanolato)(subphthalocyaninato)boron
;
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 102.667(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0313(14)
_cell_length_b                   14.220(2)
_cell_length_c                   16.474(2)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.53
_cell_volume                     2064.2(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0535
_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       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49575
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'sealed tube with Bruker Triumph Monochromator'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+0.5512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3311
_reflns_number_total             4744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d22127_a
_cod_original_cell_volume        2064.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312602
_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   0.981
_shelx_estimated_absorpt_t_max   0.997
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_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 0.43092(12) 0.67237(8) 0.21540(6) 0.0226(3) Uani d 1 . .
N N1 0.45908(14) 0.58982(9) 0.34451(8) 0.0197(3) Uani d 1 . .
N N2 0.56828(14) 0.70834(9) 0.43968(8) 0.0209(3) Uani d 1 . .
N N3 0.34169(14) 0.73791(9) 0.33712(8) 0.0185(3) Uani d 1 . .
N N4 0.07319(14) 0.74430(9) 0.29173(8) 0.0200(3) Uani d 1 . .
N N5 0.20976(14) 0.60783(9) 0.26680(8) 0.0186(3) Uani d 1 . .
N N6 0.30979(14) 0.45416(9) 0.30217(8) 0.0211(3) Uani d 1 . .
C C1 0.43968(17) 0.49460(11) 0.34219(10) 0.0196(3) Uani d 1 . .
C C2 0.56971(17) 0.45745(11) 0.40263(10) 0.0212(3) Uani d 1 . .
C C3 0.62097(18) 0.36620(12) 0.42212(10) 0.0238(4) Uani d 1 . .
H H3A 0.567321 0.313513 0.394840 0.029 Uiso calc 1 . .
C C4 0.75308(18) 0.35475(12) 0.48276(10) 0.0262(4) Uani d 1 . .
H H4A 0.792134 0.293223 0.495709 0.031 Uiso calc 1 . .
C C5 0.82990(19) 0.43142(12) 0.52514(10) 0.0266(4) Uani d 1 . .
H H5A 0.919487 0.420909 0.566683 0.032 Uiso calc 1 . .
C C6 0.77830(18) 0.52271(12) 0.50793(10) 0.0247(4) Uani d 1 . .
H H6A 0.829356 0.574522 0.538144 0.030 Uiso calc 1 . .
C C7 0.64924(17) 0.53599(11) 0.44495(10) 0.0208(3) Uani d 1 . .
C C8 0.56794(17) 0.62028(11) 0.41016(10) 0.0202(3) Uani d 1 . .
C C9 0.44772(17) 0.76266(11) 0.40651(10) 0.0197(3) Uani d 1 . .
C C10 0.38257(17) 0.84138(11) 0.44307(10) 0.0192(3) Uani d 1 . .
C C11 0.43401(18) 0.89251(11) 0.51574(10) 0.0220(4) Uani d 1 . .
H H11A 0.532128 0.881631 0.549515 0.026 Uiso calc 1 . .
C C12 0.33899(18) 0.95956(12) 0.53769(10) 0.0241(4) Uani d 1 . .
H H12A 0.373533 0.996338 0.586292 0.029 Uiso calc 1 . .
C C13 0.19304(18) 0.97406(11) 0.48953(10) 0.0240(4) Uani d 1 . .
H H13A 0.130921 1.021538 0.505329 0.029 Uiso calc 1 . .
C C14 0.13725(18) 0.92083(11) 0.41948(10) 0.0224(4) Uani d 1 . .
H H14A 0.036495 0.929469 0.388239 0.027 Uiso calc 1 . .
C C15 0.23215(17) 0.85429(11) 0.39580(9) 0.0191(3) Uani d 1 . .
C C16 0.20517(17) 0.78150(11) 0.33235(9) 0.0192(3) Uani d 1 . .
C C17 0.07709(17) 0.65512(11) 0.26457(9) 0.0194(3) Uani d 1 . .
C C18 -0.04156(18) 0.58441(11) 0.25035(9) 0.0197(3) Uani d 1 . .
C C19 -0.19862(18) 0.59144(12) 0.24018(9) 0.0220(4) Uani d 1 . .
H H19A -0.246991 0.650926 0.238807 0.026 Uiso calc 1 . .
C C20 -0.28115(18) 0.50930(12) 0.23222(10) 0.0250(4) Uani d 1 . .
H H20A -0.388527 0.512614 0.223660 0.030 Uiso calc 1 . .
C C21 -0.21131(19) 0.42095(12) 0.23637(10) 0.0255(4) Uani d 1 . .
H H21A -0.271955 0.365765 0.231144 0.031 Uiso calc 1 . .
C C22 -0.05506(19) 0.41275(12) 0.24797(10) 0.0232(4) Uani d 1 . .
H H22A -0.007700 0.352779 0.251650 0.028 Uiso calc 1 . .
C C23 0.03053(17) 0.49511(11) 0.25409(9) 0.0202(3) Uani d 1 . .
C C24 0.19339(17) 0.51235(11) 0.27071(9) 0.0196(3) Uani d 1 . .
C C25 0.34167(18) 0.70717(12) 0.13924(10) 0.0260(4) Uani d 1 . .
H H25A 0.289154 0.765629 0.149550 0.031 Uiso calc 1 . .
H H25B 0.263941 0.660151 0.114554 0.031 Uiso calc 1 . .
C C26 0.4441(2) 0.72668(13) 0.08048(11) 0.0318(4) Uani d 1 . .
H H26A 0.382777 0.745504 0.026213 0.048 Uiso calc 1 . .
H H26B 0.501630 0.669782 0.074011 0.048 Uiso calc 1 . .
H H26C 0.514583 0.777464 0.102930 0.048 Uiso calc 1 . .
B B1 0.3627(2) 0.65482(13) 0.28386(11) 0.0196(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 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B1 O1 C25 . . 120.02(12) ?
C8 N1 C1 . . 113.79(13) ?
C8 N1 B1 . . 123.21(13) ?
C1 N1 B1 . . 122.88(13) ?
C8 N2 C9 . . 116.72(13) ?
C9 N3 C16 . . 112.90(13) ?
C9 N3 B1 . . 122.28(13) ?
C16 N3 B1 . . 123.28(13) ?
C16 N4 C17 . . 116.85(13) ?
C17 N5 C24 . . 112.70(13) ?
C17 N5 B1 . . 123.34(13) ?
C24 N5 B1 . . 122.42(13) ?
C1 N6 C24 . . 116.70(13) ?
N6 C1 N1 . . 122.12(14) ?
N6 C1 C2 . . 131.66(14) ?
N1 C1 C2 . . 105.09(13) ?
C3 C2 C7 . . 120.77(14) ?
C3 C2 C1 . . 132.15(15) ?
C7 C2 C1 . . 107.07(13) ?
C4 C3 C2 . . 117.75(16) ?
C4 C3 H3A . . 121.1 ?
C2 C3 H3A . . 121.1 ?
C3 C4 C5 . . 121.57(16) ?
C3 C4 H4A . . 119.2 ?
C5 C4 H4A . . 119.2 ?
C6 C5 C4 . . 121.42(15) ?
C6 C5 H5A . . 119.3 ?
C4 C5 H5A . . 119.3 ?
C5 C6 C7 . . 117.89(16) ?
C5 C6 H6A . . 121.1 ?
C7 C6 H6A . . 121.1 ?
C6 C7 C2 . . 120.53(15) ?
C6 C7 C8 . . 132.24(15) ?
C2 C7 C8 . . 107.22(13) ?
N2 C8 N1 . . 121.84(14) ?
N2 C8 C7 . . 131.61(14) ?
N1 C8 C7 . . 105.34(13) ?
N2 C9 N3 . . 123.14(14) ?
N2 C9 C10 . . 129.53(14) ?
N3 C9 C10 . . 105.76(13) ?
C11 C10 C15 . . 120.18(14) ?
C11 C10 C9 . . 132.03(14) ?
C15 C10 C9 . . 107.28(13) ?
C12 C11 C10 . . 118.44(15) ?
C12 C11 H11A . . 120.8 ?
C10 C11 H11A . . 120.8 ?
C11 C12 C13 . . 121.05(15) ?
C11 C12 H12A . . 119.5 ?
C13 C12 H12A . . 119.5 ?
C14 C13 C12 . . 121.35(16) ?
C14 C13 H13A . . 119.3 ?
C12 C13 H13A . . 119.3 ?
C13 C14 C15 . . 118.29(15) ?
C13 C14 H14A . . 120.9 ?
C15 C14 H14A . . 120.9 ?
C14 C15 C10 . . 120.57(14) ?
C14 C15 C16 . . 132.13(14) ?
C10 C15 C16 . . 106.94(13) ?
N4 C16 N3 . . 122.79(14) ?
N4 C16 C15 . . 129.08(14) ?
N3 C16 C15 . . 105.95(13) ?
N4 C17 N5 . . 122.71(14) ?
N4 C17 C18 . . 129.32(14) ?
N5 C17 C18 . . 105.98(13) ?
C19 C18 C23 . . 120.87(14) ?
C19 C18 C17 . . 131.71(15) ?
C23 C18 C17 . . 107.27(13) ?
C20 C19 C18 . . 117.76(15) ?
C20 C19 H19A . . 121.1 ?
C18 C19 H19A . . 121.1 ?
C19 C20 C21 . . 121.87(15) ?
C19 C20 H20A . . 119.1 ?
C21 C20 H20A . . 119.1 ?
C22 C21 C20 . . 121.05(15) ?
C22 C21 H21A . . 119.5 ?
C20 C21 H21A . . 119.5 ?
C21 C22 C23 . . 118.06(15) ?
C21 C22 H22A . . 121.0 ?
C23 C22 H22A . . 121.0 ?
C22 C23 C18 . . 120.36(14) ?
C22 C23 C24 . . 132.50(15) ?
C18 C23 C24 . . 106.96(13) ?
N6 C24 N5 . . 122.92(14) ?
N6 C24 C23 . . 129.70(14) ?
N5 C24 C23 . . 105.85(13) ?
O1 C25 C26 . . 108.79(13) ?
O1 C25 H25A . . 109.9 ?
C26 C25 H25A . . 109.9 ?
O1 C25 H25B . . 109.9 ?
C26 C25 H25B . . 109.9 ?
H25A C25 H25B . . 108.3 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O1 B1 N1 . . 110.43(13) ?
O1 B1 N5 . . 118.04(14) ?
N1 B1 N5 . . 103.11(13) ?
O1 B1 N3 . . 117.12(14) ?
N1 B1 N3 . . 102.99(13) ?
N5 B1 N3 . . 103.27(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 . 1.421(2) ?
O1 C25 . 1.4231(18) ?
N1 C8 . 1.363(2) ?
N1 C1 . 1.365(2) ?
N1 B1 . 1.493(2) ?
N2 C8 . 1.343(2) ?
N2 C9 . 1.349(2) ?
N3 C9 . 1.3665(19) ?
N3 C16 . 1.3667(19) ?
N3 B1 . 1.508(2) ?
N4 C16 . 1.341(2) ?
N4 C17 . 1.348(2) ?
N5 C17 . 1.3675(19) ?
N5 C24 . 1.369(2) ?
N5 B1 . 1.504(2) ?
N6 C1 . 1.342(2) ?
N6 C24 . 1.349(2) ?
C1 C2 . 1.462(2) ?
C2 C3 . 1.392(2) ?
C2 C7 . 1.425(2) ?
C3 C4 . 1.387(2) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.395(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.387(2) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.393(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.456(2) ?
C9 C10 . 1.455(2) ?
C10 C11 . 1.391(2) ?
C10 C15 . 1.422(2) ?
C11 C12 . 1.383(2) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.397(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.380(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.389(2) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.453(2) ?
C17 C18 . 1.451(2) ?
C18 C19 . 1.395(2) ?
C18 C23 . 1.422(2) ?
C19 C20 . 1.376(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.401(2) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.387(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.395(2) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.457(2) ?
C25 C26 . 1.504(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 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 . . . . -6.1(2) ?
C24 N6 C1 C2 . . . . 159.88(16) ?
C8 N1 C1 N6 . . . . 156.73(14) ?
B1 N1 C1 N6 . . . . -19.4(2) ?
C8 N1 C1 C2 . . . . -12.44(17) ?
B1 N1 C1 C2 . . . . 171.41(13) ?
N6 C1 C2 C3 . . . . 19.7(3) ?
N1 C1 C2 C3 . . . . -172.63(16) ?
N6 C1 C2 C7 . . . . -160.56(16) ?
N1 C1 C2 C7 . . . . 7.15(16) ?
C7 C2 C3 C4 . . . . -1.2(2) ?
C1 C2 C3 C4 . . . . 178.56(16) ?
C2 C3 C4 C5 . . . . 2.2(2) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C4 C5 C6 C7 . . . . -1.9(2) ?
C5 C6 C7 C2 . . . . 2.8(2) ?
C5 C6 C7 C8 . . . . -178.47(16) ?
C3 C2 C7 C6 . . . . -1.3(2) ?
C1 C2 C7 C6 . . . . 178.86(14) ?
C3 C2 C7 C8 . . . . 179.69(14) ?
C1 C2 C7 C8 . . . . -0.12(17) ?
C9 N2 C8 N1 . . . . 6.2(2) ?
C9 N2 C8 C7 . . . . -159.34(16) ?
C1 N1 C8 N2 . . . . -156.42(14) ?
B1 N1 C8 N2 . . . . 19.7(2) ?
C1 N1 C8 C7 . . . . 12.39(17) ?
B1 N1 C8 C7 . . . . -171.47(14) ?
C6 C7 C8 N2 . . . . -18.5(3) ?
C2 C7 C8 N2 . . . . 160.30(16) ?
C6 C7 C8 N1 . . . . 174.22(17) ?
C2 C7 C8 N1 . . . . -6.97(17) ?
C8 N2 C9 N3 . . . . -11.0(2) ?
C8 N2 C9 C10 . . . . 152.64(16) ?
C16 N3 C9 N2 . . . . 156.63(14) ?
B1 N3 C9 N2 . . . . -9.6(2) ?
C16 N3 C9 C10 . . . . -10.29(17) ?
B1 N3 C9 C10 . . . . -176.52(13) ?
N2 C9 C10 C11 . . . . 10.6(3) ?
N3 C9 C10 C11 . . . . 176.42(16) ?
N2 C9 C10 C15 . . . . -160.93(15) ?
N3 C9 C10 C15 . . . . 4.84(17) ?
C15 C10 C11 C12 . . . . -3.8(2) ?
C9 C10 C11 C12 . . . . -174.54(16) ?
C10 C11 C12 C13 . . . . 1.8(2) ?
C11 C12 C13 C14 . . . . 1.4(2) ?
C12 C13 C14 C15 . . . . -2.4(2) ?
C13 C14 C15 C10 . . . . 0.3(2) ?
C13 C14 C15 C16 . . . . 172.45(16) ?
C11 C10 C15 C14 . . . . 2.8(2) ?
C9 C10 C15 C14 . . . . 175.61(14) ?
C11 C10 C15 C16 . . . . -171.05(14) ?
C9 C10 C15 C16 . . . . 1.71(17) ?
C17 N4 C16 N3 . . . . 8.8(2) ?
C17 N4 C16 C15 . . . . -152.04(15) ?
C9 N3 C16 N4 . . . . -153.22(14) ?
B1 N3 C16 N4 . . . . 12.8(2) ?
C9 N3 C16 C15 . . . . 11.38(17) ?
B1 N3 C16 C15 . . . . 177.45(13) ?
C14 C15 C16 N4 . . . . -17.3(3) ?
C10 C15 C16 N4 . . . . 155.65(15) ?
C14 C15 C16 N3 . . . . 179.45(16) ?
C10 C15 C16 N3 . . . . -7.64(16) ?
C16 N4 C17 N5 . . . . -9.2(2) ?
C16 N4 C17 C18 . . . . 152.47(16) ?
C24 N5 C17 N4 . . . . 154.08(14) ?
B1 N5 C17 N4 . . . . -12.1(2) ?
C24 N5 C17 C18 . . . . -11.23(17) ?
B1 N5 C17 C18 . . . . -177.40(13) ?
N4 C17 C18 C19 . . . . 18.0(3) ?
N5 C17 C18 C19 . . . . -178.01(16) ?
N4 C17 C18 C23 . . . . -157.53(15) ?
N5 C17 C18 C23 . . . . 6.46(17) ?
C23 C18 C19 C20 . . . . -1.3(2) ?
C17 C18 C19 C20 . . . . -176.34(16) ?
C18 C19 C20 C21 . . . . 1.8(2) ?
C19 C20 C21 C22 . . . . -0.6(2) ?
C20 C21 C22 C23 . . . . -1.0(2) ?
C21 C22 C23 C18 . . . . 1.4(2) ?
C21 C22 C23 C24 . . . . 175.98(16) ?
C19 C18 C23 C22 . . . . -0.3(2) ?
C17 C18 C23 C22 . . . . 175.85(14) ?
C19 C18 C23 C24 . . . . -176.08(14) ?
C17 C18 C23 C24 . . . . 0.04(17) ?
C1 N6 C24 N5 . . . . 10.3(2) ?
C1 N6 C24 C23 . . . . -153.46(16) ?
C17 N5 C24 N6 . . . . -155.86(14) ?
B1 N5 C24 N6 . . . . 10.5(2) ?
C17 N5 C24 C23 . . . . 11.24(17) ?
B1 N5 C24 C23 . . . . 177.55(13) ?
C22 C23 C24 N6 . . . . -15.7(3) ?
C18 C23 C24 N6 . . . . 159.39(16) ?
C22 C23 C24 N5 . . . . 178.39(16) ?
C18 C23 C24 N5 . . . . -6.51(16) ?
B1 O1 C25 C26 . . . . 175.44(14) ?
C25 O1 B1 N1 . . . . 160.56(13) ?
C25 O1 B1 N5 . . . . 42.4(2) ?
C25 O1 B1 N3 . . . . -82.04(18) ?
C8 N1 B1 O1 . . . . 91.45(17) ?
C1 N1 B1 O1 . . . . -92.76(17) ?
C8 N1 B1 N5 . . . . -141.56(14) ?
C1 N1 B1 N5 . . . . 34.24(19) ?
C8 N1 B1 N3 . . . . -34.36(19) ?
C1 N1 B1 N3 . . . . 141.43(14) ?
C17 N5 B1 O1 . . . . -102.86(17) ?
C24 N5 B1 O1 . . . . 92.29(18) ?
C17 N5 B1 N1 . . . . 135.14(14) ?
C24 N5 B1 N1 . . . . -29.72(18) ?
C17 N5 B1 N3 . . . . 28.15(19) ?
C24 N5 B1 N3 . . . . -136.70(14) ?
C9 N3 B1 O1 . . . . -92.20(17) ?
C16 N3 B1 O1 . . . . 103.01(17) ?
C9 N3 B1 N1 . . . . 29.17(19) ?
C16 N3 B1 N1 . . . . -135.62(14) ?
C9 N3 B1 N5 . . . . 136.25(14) ?
C16 N3 B1 N5 . . . . -28.55(19) ?
