#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312610.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_2312610
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 H15 B N6 O2'
_chemical_formula_moiety         'C26 H15 B N6 O2'
_chemical_formula_sum            'C26 H15 B N6 O2'
_chemical_formula_weight         454.25
_chemical_name_systematic
;
(Acetato)(subphthalocyaninato)boron
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                104.203(2)
_cell_angle_beta                 100.751(3)
_cell_angle_gamma                90.701(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3432(9)
_cell_length_b                   9.3548(7)
_cell_length_c                   12.3322(12)
_cell_measurement_reflns_used    6060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.54
_cell_volume                     1024.69(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21123
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       Shard
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+0.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                3665
_reflns_number_total             4670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d22121a_a
_cod_database_code               2312610
_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   0.977
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.51457(9) 0.16222(10) 0.42428(8) 0.0180(2) Uani d 1 . .
O O2 0.33335(11) 0.11501(11) 0.27076(8) 0.0266(2) Uani d 1 . .
N N1 0.73832(11) 0.31198(12) 0.46314(9) 0.0164(2) Uani d 1 . .
N N2 0.90693(12) 0.12760(12) 0.42234(9) 0.0181(2) Uani d 1 . .
N N3 0.68811(12) 0.13099(12) 0.28825(9) 0.0171(2) Uani d 1 . .
N N4 0.55469(12) 0.20043(12) 0.12679(9) 0.0185(2) Uani d 1 . .
N N5 0.55739(11) 0.34670(11) 0.31392(9) 0.0161(2) Uani d 1 . .
N N6 0.64703(12) 0.54978(12) 0.47176(9) 0.0175(2) Uani d 1 . .
C C1 0.73959(14) 0.45890(14) 0.51425(11) 0.0171(3) Uani d 1 . .
C C2 0.87244(14) 0.49059(14) 0.60151(11) 0.0178(3) Uani d 1 . .
C C3 0.92841(15) 0.61748(15) 0.68630(11) 0.0210(3) Uani d 1 . .
H H3A 0.877122 0.705362 0.695344 0.025 Uiso calc 1 . .
C C4 1.06085(15) 0.61146(16) 0.75680(12) 0.0232(3) Uani d 1 . .
H H4A 1.099424 0.695948 0.816275 0.028 Uiso calc 1 . .
C C5 1.13944(15) 0.48379(16) 0.74260(12) 0.0230(3) Uani d 1 . .
H H5A 1.229956 0.483405 0.792646 0.028 Uiso calc 1 . .
C C6 1.08749(14) 0.35795(15) 0.65680(11) 0.0202(3) Uani d 1 . .
H H6A 1.142441 0.272578 0.646052 0.024 Uiso calc 1 . .
C C7 0.95253(14) 0.36032(14) 0.58689(11) 0.0176(3) Uani d 1 . .
C C8 0.86760(14) 0.25015(14) 0.49070(11) 0.0172(3) Uani d 1 . .
C C9 0.82094(14) 0.07573(14) 0.31928(11) 0.0179(3) Uani d 1 . .
C C10 0.85492(14) -0.01303(14) 0.21341(11) 0.0188(3) Uani d 1 . .
C C11 0.96888(15) -0.10341(15) 0.18993(12) 0.0233(3) Uani d 1 . .
H H11A 1.042170 -0.119308 0.249708 0.028 Uiso calc 1 . .
C C12 0.97183(16) -0.16921(16) 0.07677(13) 0.0285(3) Uani d 1 . .
H H12A 1.046424 -0.234067 0.059297 0.034 Uiso calc 1 . .
C C13 0.86795(16) -0.14265(16) -0.01232(13) 0.0280(3) Uani d 1 . .
H H13A 0.873896 -0.188946 -0.088928 0.034 Uiso calc 1 . .
C C14 0.75651(15) -0.05006(15) 0.00910(12) 0.0220(3) Uani d 1 . .
H H14A 0.688062 -0.029366 -0.051605 0.026 Uiso calc 1 . .
C C15 0.74784(14) 0.01171(14) 0.12215(11) 0.0186(3) Uani d 1 . .
C C16 0.64749(14) 0.11331(14) 0.17299(11) 0.0177(3) Uani d 1 . .
C C17 0.51454(14) 0.31884(14) 0.19836(11) 0.0173(3) Uani d 1 . .
C C18 0.45372(14) 0.45407(14) 0.17736(11) 0.0187(3) Uani d 1 . .
C C19 0.38252(15) 0.48801(16) 0.07794(12) 0.0224(3) Uani d 1 . .
H H19A 0.361657 0.414911 0.007488 0.027 Uiso calc 1 . .
C C20 0.34312(17) 0.63161(17) 0.08506(13) 0.0283(3) Uani d 1 . .
H H20A 0.294024 0.657104 0.018336 0.034 Uiso calc 1 . .
C C21 0.37395(17) 0.73993(17) 0.18817(13) 0.0297(3) Uani d 1 . .
H H21A 0.345795 0.837585 0.189952 0.036 Uiso calc 1 . .
C C22 0.44477(15) 0.70809(15) 0.28805(12) 0.0241(3) Uani d 1 . .
H H22A 0.465685 0.782615 0.357717 0.029 Uiso calc 1 . .
C C23 0.48448(14) 0.56374(14) 0.28350(11) 0.0186(3) Uani d 1 . .
C C24 0.56196(14) 0.49317(14) 0.36891(11) 0.0171(3) Uani d 1 . .
C C25 0.37765(14) 0.11811(14) 0.37020(11) 0.0181(3) Uani d 1 . .
C C26 0.28623(15) 0.07167(16) 0.44437(13) 0.0241(3) Uani d 1 . .
H H26A 0.183080 0.082274 0.414825 0.036 Uiso calc 1 . .
H H26B 0.314413 0.134049 0.522317 0.036 Uiso calc 1 . .
H H26C 0.301221 -0.031754 0.444617 0.036 Uiso calc 1 . .
B B1 0.61638(15) 0.23270(16) 0.37237(12) 0.0162(3) 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
C25 O1 B1 . . 121.85(10) ?
C1 N1 C8 . . 113.88(11) ?
C1 N1 B1 . . 122.67(11) ?
C8 N1 B1 . . 122.78(11) ?
C9 N2 C8 . . 117.21(11) ?
C16 N3 C9 . . 113.09(11) ?
C16 N3 B1 . . 122.79(11) ?
C9 N3 B1 . . 122.33(11) ?
C17 N4 C16 . . 117.15(11) ?
C17 N5 C24 . . 113.67(11) ?
C17 N5 B1 . . 122.88(11) ?
C24 N5 B1 . . 122.73(11) ?
C24 N6 C1 . . 116.91(11) ?
N6 C1 N1 . . 122.65(12) ?
N6 C1 C2 . . 130.98(12) ?
N1 C1 C2 . . 105.26(11) ?
C3 C2 C7 . . 120.43(12) ?
C3 C2 C1 . . 132.35(12) ?
C7 C2 C1 . . 107.20(11) ?
C4 C3 C2 . . 118.01(13) ?
C4 C3 H3A . . 121.0 ?
C2 C3 H3A . . 121.0 ?
C3 C4 C5 . . 121.61(13) ?
C3 C4 H4A . . 119.2 ?
C5 C4 H4A . . 119.2 ?
C6 C5 C4 . . 121.19(13) ?
C6 C5 H5A . . 119.4 ?
C4 C5 H5A . . 119.4 ?
C5 C6 C7 . . 118.11(12) ?
C5 C6 H6A . . 120.9 ?
C7 C6 H6A . . 120.9 ?
C6 C7 C2 . . 120.60(12) ?
C6 C7 C8 . . 132.30(12) ?
C2 C7 C8 . . 107.08(11) ?
N2 C8 N1 . . 122.27(12) ?
N2 C8 C7 . . 131.19(12) ?
N1 C8 C7 . . 105.13(11) ?
N2 C9 N3 . . 122.59(12) ?
N2 C9 C10 . . 130.32(12) ?
N3 C9 C10 . . 105.35(11) ?
C11 C10 C15 . . 120.00(12) ?
C11 C10 C9 . . 132.66(12) ?
C15 C10 C9 . . 107.25(11) ?
C12 C11 C10 . . 117.98(13) ?
C12 C11 H11A . . 121.0 ?
C10 C11 H11A . . 121.0 ?
C11 C12 C13 . . 121.72(13) ?
C11 C12 H12A . . 119.1 ?
C13 C12 H12A . . 119.1 ?
C14 C13 C12 . . 121.15(13) ?
C14 C13 H13A . . 119.4 ?
C12 C13 H13A . . 119.4 ?
C13 C14 C15 . . 117.97(13) ?
C13 C14 H14A . . 121.0 ?
C15 C14 H14A . . 121.0 ?
C14 C15 C10 . . 121.07(12) ?
C14 C15 C16 . . 131.64(13) ?
C10 C15 C16 . . 107.17(11) ?
N4 C16 N3 . . 122.87(12) ?
N4 C16 C15 . . 130.06(12) ?
N3 C16 C15 . . 105.63(11) ?
N4 C17 N5 . . 122.44(11) ?
N4 C17 C18 . . 130.67(12) ?
N5 C17 C18 . . 105.39(11) ?
C19 C18 C23 . . 121.12(12) ?
C19 C18 C17 . . 131.76(12) ?
C23 C18 C17 . . 107.07(11) ?
C20 C19 C18 . . 117.86(13) ?
C20 C19 H19A . . 121.1 ?
C18 C19 H19A . . 121.1 ?
C19 C20 C21 . . 121.45(13) ?
C19 C20 H20A . . 119.3 ?
C21 C20 H20A . . 119.3 ?
C22 C21 C20 . . 121.47(13) ?
C22 C21 H21A . . 119.3 ?
C20 C21 H21A . . 119.3 ?
C21 C22 C23 . . 118.26(13) ?
C21 C22 H22A . . 120.9 ?
C23 C22 H22A . . 120.9 ?
C22 C23 C18 . . 119.83(12) ?
C22 C23 C24 . . 132.97(13) ?
C18 C23 C24 . . 107.15(11) ?
N6 C24 N5 . . 122.26(11) ?
N6 C24 C23 . . 131.61(12) ?
N5 C24 C23 . . 104.94(11) ?
O2 C25 O1 . . 123.07(12) ?
O2 C25 C26 . . 123.79(12) ?
O1 C25 C26 . . 113.13(11) ?
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 . . 109.01(11) ?
O1 B1 N5 . . 116.59(11) ?
N1 B1 N5 . . 104.40(10) ?
O1 B1 N3 . . 116.01(11) ?
N1 B1 N3 . . 104.83(10) ?
N5 B1 N3 . . 104.79(11) ?
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 C25 . 1.3362(15) ?
O1 B1 . 1.4725(17) ?
O2 C25 . 1.2120(16) ?
N1 C1 . 1.3631(17) ?
N1 C8 . 1.3673(16) ?
N1 B1 . 1.4823(18) ?
N2 C9 . 1.3428(17) ?
N2 C8 . 1.3460(17) ?
N3 C16 . 1.3689(17) ?
N3 C9 . 1.3746(16) ?
N3 B1 . 1.4904(17) ?
N4 C17 . 1.3419(17) ?
N4 C16 . 1.3421(17) ?
N5 C17 . 1.3644(17) ?
N5 C24 . 1.3678(17) ?
N5 B1 . 1.4846(17) ?
N6 C24 . 1.3435(17) ?
N6 C1 . 1.3465(17) ?
C1 C2 . 1.4569(18) ?
C2 C3 . 1.3956(19) ?
C2 C7 . 1.4292(18) ?
C3 C4 . 1.3837(19) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.401(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.387(2) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.3922(18) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.4587(18) ?
C9 C10 . 1.4573(18) ?
C10 C11 . 1.3962(18) ?
C10 C15 . 1.4264(19) ?
C11 C12 . 1.386(2) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.397(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.384(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.3900(19) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.4574(18) ?
C17 C18 . 1.4539(18) ?
C18 C19 . 1.3923(18) ?
C18 C23 . 1.4290(19) ?
C19 C20 . 1.384(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.397(2) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.387(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.3954(19) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.4621(18) ?
C25 C26 . 1.4941(19) ?
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 . . . . -6.98(18) ?
C24 N6 C1 C2 . . . . 159.13(13) ?
C8 N1 C1 N6 . . . . 156.87(12) ?
B1 N1 C1 N6 . . . . -13.95(19) ?
C8 N1 C1 C2 . . . . -12.30(14) ?
B1 N1 C1 C2 . . . . 176.88(11) ?
N6 C1 C2 C3 . . . . 17.4(2) ?
N1 C1 C2 C3 . . . . -174.73(14) ?
N6 C1 C2 C7 . . . . -160.90(13) ?
N1 C1 C2 C7 . . . . 7.01(14) ?
C7 C2 C3 C4 . . . . -1.65(19) ?
C1 C2 C3 C4 . . . . -179.73(13) ?
C2 C3 C4 C5 . . . . 1.6(2) ?
C3 C4 C5 C6 . . . . 0.1(2) ?
C4 C5 C6 C7 . . . . -1.9(2) ?
C5 C6 C7 C2 . . . . 1.80(19) ?
C5 C6 C7 C8 . . . . 179.83(13) ?
C3 C2 C7 C6 . . . . -0.06(19) ?
C1 C2 C7 C6 . . . . 178.45(12) ?
C3 C2 C7 C8 . . . . -178.53(12) ?
C1 C2 C7 C8 . . . . -0.02(14) ?
C9 N2 C8 N1 . . . . 6.77(18) ?
C9 N2 C8 C7 . . . . -157.61(13) ?
C1 N1 C8 N2 . . . . -155.60(12) ?
B1 N1 C8 N2 . . . . 15.20(19) ?
C1 N1 C8 C7 . . . . 12.28(14) ?
B1 N1 C8 C7 . . . . -176.91(11) ?
C6 C7 C8 N2 . . . . -18.8(2) ?
C2 C7 C8 N2 . . . . 159.41(13) ?
C6 C7 C8 N1 . . . . 174.83(13) ?
C2 C7 C8 N1 . . . . -6.95(13) ?
C8 N2 C9 N3 . . . . -8.47(18) ?
C8 N2 C9 C10 . . . . 154.20(13) ?
C16 N3 C9 N2 . . . . 153.58(12) ?
B1 N3 C9 N2 . . . . -11.54(19) ?
C16 N3 C9 C10 . . . . -12.79(14) ?
B1 N3 C9 C10 . . . . -177.91(11) ?
N2 C9 C10 C11 . . . . 19.6(2) ?
N3 C9 C10 C11 . . . . -175.47(14) ?
N2 C9 C10 C15 . . . . -156.92(13) ?
N3 C9 C10 C15 . . . . 8.00(14) ?
C15 C10 C11 C12 . . . . -1.3(2) ?
C9 C10 C11 C12 . . . . -177.50(14) ?
C10 C11 C12 C13 . . . . 2.4(2) ?
C11 C12 C13 C14 . . . . -0.6(2) ?
C12 C13 C14 C15 . . . . -2.3(2) ?
C13 C14 C15 C10 . . . . 3.3(2) ?
C13 C14 C15 C16 . . . . 178.92(14) ?
C11 C10 C15 C14 . . . . -1.5(2) ?
C9 C10 C15 C14 . . . . 175.51(12) ?
C11 C10 C15 C16 . . . . -178.11(12) ?
C9 C10 C15 C16 . . . . -1.05(14) ?
C17 N4 C16 N3 . . . . 7.59(18) ?
C17 N4 C16 C15 . . . . -156.62(13) ?
C9 N3 C16 N4 . . . . -155.35(12) ?
B1 N3 C16 N4 . . . . 9.69(19) ?
C9 N3 C16 C15 . . . . 12.16(14) ?
B1 N3 C16 C15 . . . . 177.20(11) ?
C14 C15 C16 N4 . . . . -16.1(2) ?
C10 C15 C16 N4 . . . . 159.94(13) ?
C14 C15 C16 N3 . . . . 177.61(14) ?
C10 C15 C16 N3 . . . . -6.33(14) ?
C16 N4 C17 N5 . . . . -4.05(18) ?
C16 N4 C17 C18 . . . . 159.85(13) ?
C24 N5 C17 N4 . . . . 153.53(12) ?
B1 N5 C17 N4 . . . . -17.04(19) ?
C24 N5 C17 C18 . . . . -13.86(14) ?
B1 N5 C17 C18 . . . . 175.56(11) ?
N4 C17 C18 C19 . . . . 20.0(2) ?
N5 C17 C18 C19 . . . . -174.03(14) ?
N4 C17 C18 C23 . . . . -157.47(13) ?
N5 C17 C18 C23 . . . . 8.48(14) ?
C23 C18 C19 C20 . . . . 0.3(2) ?
C17 C18 C19 C20 . . . . -176.87(14) ?
C18 C19 C20 C21 . . . . 0.3(2) ?
C19 C20 C21 C22 . . . . -0.3(2) ?
C20 C21 C22 C23 . . . . -0.3(2) ?
C21 C22 C23 C18 . . . . 0.9(2) ?
C21 C22 C23 C24 . . . . 178.05(14) ?
C19 C18 C23 C22 . . . . -0.9(2) ?
C17 C18 C23 C22 . . . . 176.87(12) ?
C19 C18 C23 C24 . . . . -178.75(12) ?
C17 C18 C23 C24 . . . . -0.94(14) ?
C1 N6 C24 N5 . . . . 6.48(18) ?
C1 N6 C24 C23 . . . . -159.10(13) ?
C17 N5 C24 N6 . . . . -155.67(12) ?
B1 N5 C24 N6 . . . . 14.92(19) ?
C17 N5 C24 C23 . . . . 13.22(14) ?
B1 N5 C24 C23 . . . . -176.19(11) ?
C22 C23 C24 N6 . . . . -16.9(2) ?
C18 C23 C24 N6 . . . . 160.49(13) ?
C22 C23 C24 N5 . . . . 175.67(14) ?
C18 C23 C24 N5 . . . . -6.92(14) ?
B1 O1 C25 O2 . . . . 9.79(18) ?
B1 O1 C25 C26 . . . . -170.89(11) ?
C25 O1 B1 N1 . . . . 161.53(10) ?
C25 O1 B1 N5 . . . . 43.71(16) ?
C25 O1 B1 N3 . . . . -80.48(14) ?
C1 N1 B1 O1 . . . . -95.33(13) ?
C8 N1 B1 O1 . . . . 94.66(13) ?
C1 N1 B1 N5 . . . . 29.92(16) ?
C8 N1 B1 N5 . . . . -140.08(12) ?
C1 N1 B1 N3 . . . . 139.84(12) ?
C8 N1 B1 N3 . . . . -30.16(15) ?
C17 N5 B1 O1 . . . . -100.40(14) ?
C24 N5 B1 O1 . . . . 89.87(15) ?
C17 N5 B1 N1 . . . . 139.29(12) ?
C24 N5 B1 N1 . . . . -30.43(15) ?
C17 N5 B1 N3 . . . . 29.34(16) ?
C24 N5 B1 N3 . . . . -140.38(11) ?
C16 N3 B1 O1 . . . . 104.34(14) ?
C9 N3 B1 O1 . . . . -91.99(14) ?
C16 N3 B1 N1 . . . . -135.39(12) ?
C9 N3 B1 N1 . . . . 28.29(15) ?
C16 N3 B1 N5 . . . . -25.75(16) ?
C9 N3 B1 N5 . . . . 137.92(12) ?
