#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312603.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_2312603
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                 102.476(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0304(5)
_cell_length_b                   14.2423(8)
_cell_length_c                   16.4452(9)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.69
_cell_measurement_theta_min      4.15
_cell_volume                     2065.1(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46104
_diffrn_reflns_theta_full        66.139
_diffrn_reflns_theta_max         66.139
_diffrn_reflns_theta_min         4.149
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0388
_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)+(0.0501P)²+0.8523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                3148
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d22128_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2312603
_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   0.899
_shelx_estimated_absorpt_t_max   0.931
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 0.43100(11) 0.67170(7) 0.21518(6) 0.0284(3) Uani d 1 . .
N N1 0.45941(13) 0.58926(9) 0.34451(8) 0.0247(3) Uani d 1 . .
N N2 0.56875(13) 0.70791(9) 0.43942(8) 0.0270(3) Uani d 1 . .
N N3 0.34174(13) 0.73692(8) 0.33710(8) 0.0243(3) Uani d 1 . .
N N4 0.07299(13) 0.74350(9) 0.29183(8) 0.0253(3) Uani d 1 . .
N N5 0.20962(13) 0.60716(9) 0.26691(7) 0.0241(3) Uani d 1 . .
N N6 0.31011(14) 0.45375(9) 0.30233(8) 0.0264(3) Uani d 1 . .
C C1 0.44029(16) 0.49430(10) 0.34227(9) 0.0253(3) Uani d 1 . .
C C2 0.57050(16) 0.45711(11) 0.40250(9) 0.0264(3) Uani d 1 . .
C C3 0.62145(17) 0.36615(11) 0.42205(10) 0.0300(4) Uani d 1 . .
H H3A 0.567517 0.313576 0.394978 0.036 Uiso calc 1 . .
C C4 0.75388(18) 0.35451(12) 0.48250(10) 0.0331(4) Uani d 1 . .
H H4A 0.793009 0.293066 0.495193 0.040 Uiso calc 1 . .
C C5 0.83088(18) 0.43129(12) 0.52509(10) 0.0339(4) Uani d 1 . .
H H5A 0.920282 0.420810 0.566635 0.041 Uiso calc 1 . .
C C6 0.77923(17) 0.52228(12) 0.50784(10) 0.0305(4) Uani d 1 . .
H H6A 0.830297 0.574069 0.537896 0.037 Uiso calc 1 . .
C C7 0.64952(16) 0.53554(11) 0.44475(9) 0.0271(3) Uani d 1 . .
C C8 0.56827(15) 0.61983(11) 0.40996(9) 0.0255(3) Uani d 1 . .
C C9 0.44810(16) 0.76202(10) 0.40642(9) 0.0252(3) Uani d 1 . .
C C10 0.38312(16) 0.84085(10) 0.44303(9) 0.0260(3) Uani d 1 . .
C C11 0.43452(17) 0.89237(11) 0.51549(10) 0.0292(3) Uani d 1 . .
H H11A 0.532775 0.881930 0.549059 0.035 Uiso calc 1 . .
C C12 0.33929(18) 0.95902(11) 0.53744(10) 0.0304(4) Uani d 1 . .
H H12A 0.373671 0.995742 0.586086 0.036 Uiso calc 1 . .
C C13 0.19338(18) 0.97357(11) 0.48956(10) 0.0310(4) Uani d 1 . .
H H13A 0.131530 1.021163 0.505424 0.037 Uiso calc 1 . .
C C14 0.13711(17) 0.92004(11) 0.41949(10) 0.0288(3) Uani d 1 . .
H H14A 0.036258 0.928440 0.388532 0.035 Uiso calc 1 . .
C C15 0.23225(16) 0.85365(10) 0.39565(9) 0.0252(3) Uani d 1 . .
C C16 0.20527(16) 0.78083(10) 0.33249(9) 0.0245(3) Uani d 1 . .
C C17 0.07694(16) 0.65457(10) 0.26476(9) 0.0241(3) Uani d 1 . .
C C18 -0.04180(16) 0.58398(10) 0.25038(9) 0.0250(3) Uani d 1 . .
C C19 -0.19910(16) 0.59083(11) 0.24007(9) 0.0276(3) Uani d 1 . .
H H19A -0.247657 0.650166 0.238637 0.033 Uiso calc 1 . .
C C20 -0.28149(17) 0.50859(12) 0.23204(10) 0.0305(4) Uani d 1 . .
H H20A -0.388824 0.511746 0.223543 0.037 Uiso calc 1 . .
C C21 -0.21143(18) 0.42064(12) 0.23607(10) 0.0310(4) Uani d 1 . .
H H21A -0.272034 0.365522 0.230474 0.037 Uiso calc 1 . .
C C22 -0.05515(17) 0.41233(11) 0.24806(9) 0.0287(3) Uani d 1 . .
H H22A -0.007766 0.352455 0.251932 0.034 Uiso calc 1 . .
C C23 0.03028(17) 0.49473(11) 0.25427(9) 0.0254(3) Uani d 1 . .
C C24 0.19340(16) 0.51184(10) 0.27080(9) 0.0248(3) Uani d 1 . .
C C25 0.34110(18) 0.70714(12) 0.13931(10) 0.0342(4) Uani d 1 . .
H H25A 0.289660 0.765756 0.150133 0.041 Uiso calc 1 . .
H H25B 0.262630 0.660635 0.114787 0.041 Uiso calc 1 . .
C C26 0.4432(2) 0.72616(13) 0.08009(11) 0.0404(4) Uani d 1 . .
H H26A 0.381919 0.745375 0.025975 0.061 Uiso calc 1 . .
H H26B 0.499809 0.669051 0.073209 0.061 Uiso calc 1 . .
H H26C 0.514504 0.776445 0.102470 0.061 Uiso calc 1 . .
B B1 0.36277(18) 0.65409(12) 0.28368(11) 0.0248(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'
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'
B B 0.0090 0.0039 '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 . . 119.65(11) ?
C8 N1 C1 . . 113.82(12) ?
C8 N1 B1 . . 123.23(13) ?
C1 N1 B1 . . 122.84(13) ?
C8 N2 C9 . . 116.65(13) ?
C16 N3 C9 . . 112.81(12) ?
C16 N3 B1 . . 123.39(12) ?
C9 N3 B1 . . 122.37(12) ?
C17 N4 C16 . . 116.87(12) ?
C24 N5 C17 . . 112.87(12) ?
C24 N5 B1 . . 122.33(12) ?
C17 N5 B1 . . 123.32(13) ?
C1 N6 C24 . . 116.79(13) ?
N6 C1 N1 . . 122.06(13) ?
N6 C1 C2 . . 131.62(14) ?
N1 C1 C2 . . 105.21(13) ?
C3 C2 C7 . . 120.86(14) ?
C3 C2 C1 . . 132.21(15) ?
C7 C2 C1 . . 106.94(13) ?
C2 C3 C4 . . 117.87(15) ?
C2 C3 H3A . . 121.1 ?
C4 C3 H3A . . 121.1 ?
C3 C4 C5 . . 121.49(15) ?
C3 C4 H4A . . 119.3 ?
C5 C4 H4A . . 119.3 ?
C6 C5 C4 . . 121.28(15) ?
C6 C5 H5A . . 119.4 ?
C4 C5 H5A . . 119.4 ?
C5 C6 C7 . . 117.95(16) ?
C5 C6 H6A . . 121.0 ?
C7 C6 H6A . . 121.0 ?
C6 C7 C2 . . 120.47(14) ?
C6 C7 C8 . . 132.19(15) ?
C2 C7 C8 . . 107.33(13) ?
N2 C8 N1 . . 121.90(13) ?
N2 C8 C7 . . 131.66(14) ?
N1 C8 C7 . . 105.24(13) ?
N2 C9 N3 . . 123.08(13) ?
N2 C9 C10 . . 129.55(14) ?
N3 C9 C10 . . 105.82(12) ?
C11 C10 C15 . . 120.18(14) ?
C11 C10 C9 . . 132.17(14) ?
C15 C10 C9 . . 107.17(13) ?
C12 C11 C10 . . 118.38(14) ?
C12 C11 H11A . . 120.8 ?
C10 C11 H11A . . 120.8 ?
C11 C12 C13 . . 121.31(15) ?
C11 C12 H12A . . 119.3 ?
C13 C12 H12A . . 119.3 ?
C14 C13 C12 . . 121.33(15) ?
C14 C13 H13A . . 119.3 ?
C12 C13 H13A . . 119.3 ?
C13 C14 C15 . . 118.14(14) ?
C13 C14 H14A . . 120.9 ?
C15 C14 H14A . . 120.9 ?
C14 C15 C10 . . 120.55(14) ?
C14 C15 C16 . . 132.06(14) ?
C10 C15 C16 . . 107.00(13) ?
N4 C16 N3 . . 122.59(13) ?
N4 C16 C15 . . 129.18(13) ?
N3 C16 C15 . . 106.08(12) ?
N4 C17 N5 . . 122.77(13) ?
N4 C17 C18 . . 129.38(13) ?
N5 C17 C18 . . 105.91(12) ?
C19 C18 C23 . . 120.73(14) ?
C19 C18 C17 . . 131.86(14) ?
C23 C18 C17 . . 107.26(12) ?
C20 C19 C18 . . 117.76(14) ?
C20 C19 H19A . . 121.1 ?
C18 C19 H19A . . 121.1 ?
C19 C20 C21 . . 121.82(14) ?
C19 C20 H20A . . 119.1 ?
C21 C20 H20A . . 119.1 ?
C22 C21 C20 . . 121.28(15) ?
C22 C21 H21A . . 119.4 ?
C20 C21 H21A . . 119.4 ?
C21 C22 C23 . . 117.89(14) ?
C21 C22 H22A . . 121.1 ?
C23 C22 H22A . . 121.1 ?
C22 C23 C18 . . 120.49(14) ?
C22 C23 C24 . . 132.34(14) ?
C18 C23 C24 . . 107.02(13) ?
N6 C24 N5 . . 122.86(13) ?
N6 C24 C23 . . 129.87(14) ?
N5 C24 C23 . . 105.71(12) ?
O1 C25 C26 . . 108.53(13) ?
O1 C25 H25A . . 110.0 ?
C26 C25 H25A . . 110.0 ?
O1 C25 H25B . . 110.0 ?
C26 C25 H25B . . 110.0 ?
H25A C25 H25B . . 108.4 ?
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 . . 110.46(12) ?
O1 B1 N5 . . 118.17(13) ?
N1 B1 N5 . . 103.20(12) ?
O1 B1 N3 . . 117.11(13) ?
N1 B1 N3 . . 102.83(12) ?
N5 B1 N3 . . 103.16(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 . 1.418(2) ?
O1 C25 . 1.4257(19) ?
N1 C8 . 1.3628(19) ?
N1 C1 . 1.363(2) ?
N1 B1 . 1.496(2) ?
N2 C8 . 1.344(2) ?
N2 C9 . 1.3491(19) ?
N3 C16 . 1.3694(18) ?
N3 C9 . 1.3700(19) ?
N3 B1 . 1.507(2) ?
N4 C17 . 1.3456(19) ?
N4 C16 . 1.3460(19) ?
N5 C24 . 1.368(2) ?
N5 C17 . 1.3691(18) ?
N5 B1 . 1.507(2) ?
N6 C1 . 1.3466(19) ?
N6 C24 . 1.3520(19) ?
C1 C2 . 1.463(2) ?
C2 C3 . 1.389(2) ?
C2 C7 . 1.423(2) ?
C3 C4 . 1.390(2) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.400(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.386(2) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.400(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.458(2) ?
C9 C10 . 1.456(2) ?
C10 C11 . 1.391(2) ?
C10 C15 . 1.428(2) ?
C11 C12 . 1.380(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 . 1.390(2) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.451(2) ?
C17 C18 . 1.452(2) ?
C18 C19 . 1.397(2) ?
C18 C23 . 1.423(2) ?
C19 C20 . 1.379(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.398(2) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.387(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.396(2) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.459(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 . . . . -6.0(2) ?
C24 N6 C1 C2 . . . . 160.12(15) ?
C8 N1 C1 N6 . . . . 156.80(13) ?
B1 N1 C1 N6 . . . . -19.5(2) ?
C8 N1 C1 C2 . . . . -12.45(16) ?
B1 N1 C1 C2 . . . . 171.22(13) ?
N6 C1 C2 C3 . . . . 19.3(3) ?
N1 C1 C2 C3 . . . . -172.91(15) ?
N6 C1 C2 C7 . . . . -160.49(15) ?
N1 C1 C2 C7 . . . . 7.31(15) ?
C7 C2 C3 C4 . . . . -1.6(2) ?
C1 C2 C3 C4 . . . . 178.61(15) ?
C2 C3 C4 C5 . . . . 2.6(2) ?
C3 C4 C5 C6 . . . . -0.9(2) ?
C4 C5 C6 C7 . . . . -1.7(2) ?
C5 C6 C7 C2 . . . . 2.6(2) ?
C5 C6 C7 C8 . . . . -178.40(15) ?
C3 C2 C7 C6 . . . . -0.9(2) ?
C1 C2 C7 C6 . . . . 178.88(13) ?
C3 C2 C7 C8 . . . . 179.82(13) ?
C1 C2 C7 C8 . . . . -0.37(16) ?
C9 N2 C8 N1 . . . . 6.3(2) ?
C9 N2 C8 C7 . . . . -159.23(15) ?
C1 N1 C8 N2 . . . . -156.59(13) ?
B1 N1 C8 N2 . . . . 19.7(2) ?
C1 N1 C8 C7 . . . . 12.23(16) ?
B1 N1 C8 C7 . . . . -171.46(13) ?
C6 C7 C8 N2 . . . . -18.6(3) ?
C2 C7 C8 N2 . . . . 160.55(15) ?
C6 C7 C8 N1 . . . . 174.17(15) ?
C2 C7 C8 N1 . . . . -6.71(16) ?
C8 N2 C9 N3 . . . . -10.9(2) ?
C8 N2 C9 C10 . . . . 152.75(15) ?
C16 N3 C9 N2 . . . . 156.91(14) ?
B1 N3 C9 N2 . . . . -9.9(2) ?
C16 N3 C9 C10 . . . . -10.08(16) ?
B1 N3 C9 C10 . . . . -176.86(12) ?
N2 C9 C10 C11 . . . . 10.6(3) ?
N3 C9 C10 C11 . . . . 176.44(15) ?
N2 C9 C10 C15 . . . . -161.15(15) ?
N3 C9 C10 C15 . . . . 4.69(16) ?
C15 C10 C11 C12 . . . . -3.4(2) ?
C9 C10 C11 C12 . . . . -174.31(15) ?
C10 C11 C12 C13 . . . . 1.4(2) ?
C11 C12 C13 C14 . . . . 1.7(2) ?
C12 C13 C14 C15 . . . . -2.7(2) ?
C13 C14 C15 C10 . . . . 0.6(2) ?
C13 C14 C15 C16 . . . . 172.42(15) ?
C11 C10 C15 C14 . . . . 2.5(2) ?
C9 C10 C15 C14 . . . . 175.39(13) ?
C11 C10 C15 C16 . . . . -171.16(13) ?
C9 C10 C15 C16 . . . . 1.77(16) ?
C17 N4 C16 N3 . . . . 8.7(2) ?
C17 N4 C16 C15 . . . . -152.26(15) ?
C9 N3 C16 N4 . . . . -153.51(14) ?
B1 N3 C16 N4 . . . . 13.1(2) ?
C9 N3 C16 C15 . . . . 11.22(16) ?
B1 N3 C16 C15 . . . . 177.83(13) ?
C14 C15 C16 N4 . . . . -16.8(3) ?
C10 C15 C16 N4 . . . . 155.77(14) ?
C14 C15 C16 N3 . . . . 179.82(15) ?
C10 C15 C16 N3 . . . . -7.59(16) ?
C16 N4 C17 N5 . . . . -9.1(2) ?
C16 N4 C17 C18 . . . . 152.72(15) ?
C24 N5 C17 N4 . . . . 154.15(13) ?
B1 N5 C17 N4 . . . . -12.2(2) ?
C24 N5 C17 C18 . . . . -11.34(16) ?
B1 N5 C17 C18 . . . . -177.72(13) ?
N4 C17 C18 C19 . . . . 17.9(3) ?
N5 C17 C18 C19 . . . . -177.93(15) ?
N4 C17 C18 C23 . . . . -157.53(14) ?
N5 C17 C18 C23 . . . . 6.65(16) ?
C23 C18 C19 C20 . . . . -1.4(2) ?
C17 C18 C19 C20 . . . . -176.29(15) ?
C18 C19 C20 C21 . . . . 1.6(2) ?
C19 C20 C21 C22 . . . . -0.2(2) ?
C20 C21 C22 C23 . . . . -1.3(2) ?
C21 C22 C23 C18 . . . . 1.5(2) ?
C21 C22 C23 C24 . . . . 176.41(15) ?
C19 C18 C23 C22 . . . . -0.2(2) ?
C17 C18 C23 C22 . . . . 175.85(13) ?
C19 C18 C23 C24 . . . . -176.23(13) ?
C17 C18 C23 C24 . . . . -0.19(16) ?
C1 N6 C24 N5 . . . . 10.1(2) ?
C1 N6 C24 C23 . . . . -153.51(15) ?
C17 N5 C24 N6 . . . . -155.84(13) ?
B1 N5 C24 N6 . . . . 10.7(2) ?
C17 N5 C24 C23 . . . . 11.19(16) ?
B1 N5 C24 C23 . . . . 177.73(13) ?
C22 C23 C24 N6 . . . . -15.9(3) ?
C18 C23 C24 N6 . . . . 159.45(15) ?
C22 C23 C24 N5 . . . . 178.28(15) ?
C18 C23 C24 N5 . . . . -6.33(16) ?
B1 O1 C25 C26 . . . . 175.74(14) ?
C25 O1 B1 N1 . . . . 161.12(13) ?
C25 O1 B1 N5 . . . . 42.67(19) ?
C25 O1 B1 N3 . . . . -81.67(17) ?
C8 N1 B1 O1 . . . . 91.19(16) ?
C1 N1 B1 O1 . . . . -92.82(16) ?
C8 N1 B1 N5 . . . . -141.58(13) ?
C1 N1 B1 N5 . . . . 34.41(18) ?
C8 N1 B1 N3 . . . . -34.53(17) ?
C1 N1 B1 N3 . . . . 141.46(13) ?
C24 N5 B1 O1 . . . . 92.26(17) ?
C17 N5 B1 O1 . . . . -102.61(16) ?
C24 N5 B1 N1 . . . . -29.94(18) ?
C17 N5 B1 N1 . . . . 135.19(13) ?
C24 N5 B1 N3 . . . . -136.74(13) ?
C17 N5 B1 N3 . . . . 28.39(18) ?
C16 N3 B1 O1 . . . . 102.80(16) ?
C9 N3 B1 O1 . . . . -91.83(17) ?
C16 N3 B1 N1 . . . . -135.91(13) ?
C9 N3 B1 N1 . . . . 29.45(17) ?
C16 N3 B1 N5 . . . . -28.83(18) ?
C9 N3 B1 N5 . . . . 136.53(13) ?
