#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312606.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_2312606
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
;
(tert-Butanolato)(subphthalocyaninato)boron
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 102.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3815(7)
_cell_length_b                   8.2702(4)
_cell_length_c                   19.8660(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.56
_cell_measurement_theta_min      3.14
_cell_volume                     2310.55(19)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0517
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41764
_diffrn_reflns_theta_full        66.350
_diffrn_reflns_theta_max         66.350
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       Shard
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2019 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0350
_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)+(0.0430P)²+0.6555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3363
_reflns_number_total             3994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d23115_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312606
_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   0.894
_shelx_estimated_absorpt_t_max   0.987
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_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 0.13233(7) 0.45659(12) 0.34123(5) 0.0322(2) Uani d 1 . .
N N1 0.25586(8) 0.26134(13) 0.35481(6) 0.0257(3) Uani d 1 . .
N N2 0.38286(8) 0.42521(14) 0.33597(6) 0.0273(3) Uani d 1 . .
N N3 0.29197(8) 0.50116(14) 0.41822(6) 0.0261(3) Uani d 1 . .
N N4 0.26678(8) 0.50795(14) 0.53271(6) 0.0282(3) Uani d 1 . .
N N5 0.19298(8) 0.30535(14) 0.45350(6) 0.0269(3) Uani d 1 . .
N N6 0.18897(8) 0.04134(15) 0.40441(6) 0.0295(3) Uani d 1 . .
C C1 0.23293(10) 0.10185(17) 0.35669(7) 0.0264(3) Uani d 1 . .
C C2 0.28511(10) 0.02031(17) 0.31120(7) 0.0269(3) Uani d 1 . .
C C3 0.28641(11) -0.13979(18) 0.28963(7) 0.0313(3) Uani d 1 . .
H H3A 0.246279 -0.218727 0.303556 0.038 Uiso calc 1 . .
C C4 0.34791(11) -0.18023(19) 0.24732(8) 0.0358(4) Uani d 1 . .
H H4A 0.348608 -0.287988 0.230871 0.043 Uiso calc 1 . .
C C5 0.40911(11) -0.06566(19) 0.22827(8) 0.0347(4) Uani d 1 . .
H H5A 0.450767 -0.097125 0.199282 0.042 Uiso calc 1 . .
C C6 0.41009(10) 0.09253(18) 0.25084(7) 0.0301(3) Uani d 1 . .
H H6A 0.453337 0.168813 0.238916 0.036 Uiso calc 1 . .
C C7 0.34651(10) 0.13761(17) 0.29132(7) 0.0263(3) Uani d 1 . .
C C8 0.32972(10) 0.28996(17) 0.32361(7) 0.0253(3) Uani d 1 . .
C C9 0.36722(10) 0.52164(16) 0.38687(7) 0.0264(3) Uani d 1 . .
C C10 0.43102(10) 0.63519(16) 0.42978(7) 0.0277(3) Uani d 1 . .
C C11 0.51788(10) 0.70194(17) 0.42372(8) 0.0314(3) Uani d 1 . .
H H11A 0.544142 0.680471 0.384550 0.038 Uiso calc 1 . .
C C12 0.56482(11) 0.80038(17) 0.47634(8) 0.0337(3) Uani d 1 . .
H H12A 0.623371 0.849009 0.472596 0.040 Uiso calc 1 . .
C C13 0.52780(11) 0.82968(17) 0.53489(8) 0.0335(4) Uani d 1 . .
H H13A 0.561216 0.898917 0.569887 0.040 Uiso calc 1 . .
C C14 0.44356(11) 0.75980(17) 0.54275(8) 0.0313(3) Uani d 1 . .
H H14A 0.419707 0.777328 0.583280 0.038 Uiso calc 1 . .
C C15 0.39448(10) 0.66299(16) 0.48975(7) 0.0283(3) Uani d 1 . .
C C16 0.30911(10) 0.56455(16) 0.48327(7) 0.0272(3) Uani d 1 . .
C C17 0.21516(10) 0.37185(17) 0.51812(7) 0.0275(3) Uani d 1 . .
C C18 0.19411(10) 0.24788(18) 0.56463(7) 0.0282(3) Uani d 1 . .
C C19 0.20229(10) 0.24625(19) 0.63576(7) 0.0315(3) Uani d 1 . .
H H19A 0.220049 0.340896 0.662455 0.038 Uiso calc 1 . .
C C20 0.18385(11) 0.1032(2) 0.66637(8) 0.0376(4) Uani d 1 . .
H H20A 0.186793 0.100649 0.714580 0.045 Uiso calc 1 . .
C C21 0.16091(12) -0.0380(2) 0.62762(8) 0.0423(4) Uani d 1 . .
H H21A 0.149430 -0.134835 0.650270 0.051 Uiso calc 1 . .
C C22 0.15452(12) -0.0400(2) 0.55722(8) 0.0383(4) Uani d 1 . .
H H22A 0.140249 -0.136935 0.531472 0.046 Uiso calc 1 . .
C C23 0.16970(10) 0.10470(18) 0.52524(7) 0.0305(3) Uani d 1 . .
C C24 0.17644(10) 0.14261(17) 0.45474(7) 0.0281(3) Uani d 1 . .
C C25 0.04743(10) 0.53426(18) 0.35279(8) 0.0307(3) Uani d 1 . .
C C26 0.00330(13) 0.6075(2) 0.28332(9) 0.0488(4) Uani d 1 . .
H H26A -0.056878 0.660087 0.286012 0.073 Uiso calc 1 . .
H H26B -0.008593 0.522026 0.248406 0.073 Uiso calc 1 . .
H H26C 0.046902 0.687616 0.270735 0.073 Uiso calc 1 . .
C C27 0.07026(11) 0.66450(19) 0.40753(9) 0.0396(4) Uani d 1 . .
H H27A 0.011984 0.723032 0.410430 0.059 Uiso calc 1 . .
H H27B 0.116618 0.740102 0.395416 0.059 Uiso calc 1 . .
H H27C 0.096944 0.614488 0.452109 0.059 Uiso calc 1 . .
C C28 -0.01812(11) 0.4078(2) 0.37321(9) 0.0433(4) Uani d 1 . .
H H28A -0.080008 0.456834 0.373695 0.065 Uiso calc 1 . .
H H28B 0.009899 0.366219 0.419177 0.065 Uiso calc 1 . .
H H28C -0.026529 0.318737 0.339947 0.065 Uiso calc 1 . .
B B1 0.20919(11) 0.3904(2) 0.38962(8) 0.0270(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 . . 129.23(11) ?
C8 N1 C1 . . 113.47(11) ?
C8 N1 B1 . . 123.58(12) ?
C1 N1 B1 . . 122.73(12) ?
C9 N2 C8 . . 116.87(11) ?
C9 N3 C16 . . 112.29(12) ?
C9 N3 B1 . . 122.59(11) ?
C16 N3 B1 . . 123.92(11) ?
C16 N4 C17 . . 116.60(12) ?
C24 N5 C17 . . 112.64(12) ?
C24 N5 B1 . . 122.08(12) ?
C17 N5 B1 . . 123.57(12) ?
C1 N6 C24 . . 116.70(12) ?
N6 C1 N1 . . 122.22(12) ?
N6 C1 C2 . . 130.26(13) ?
N1 C1 C2 . . 105.81(11) ?
C3 C2 C7 . . 120.92(13) ?
C3 C2 C1 . . 132.32(13) ?
C7 C2 C1 . . 106.68(12) ?
C4 C3 C2 . . 117.92(14) ?
C4 C3 H3A . . 121.0 ?
C2 C3 H3A . . 121.0 ?
C3 C4 C5 . . 121.31(14) ?
C3 C4 H4A . . 119.3 ?
C5 C4 H4A . . 119.3 ?
C6 C5 C4 . . 121.19(14) ?
C6 C5 H5A . . 119.4 ?
C4 C5 H5A . . 119.4 ?
C5 C6 C7 . . 118.59(14) ?
C5 C6 H6A . . 120.7 ?
C7 C6 H6A . . 120.7 ?
C6 C7 C2 . . 119.99(13) ?
C6 C7 C8 . . 132.61(13) ?
C2 C7 C8 . . 107.33(11) ?
N2 C8 N1 . . 121.96(12) ?
N2 C8 C7 . . 131.15(12) ?
N1 C8 C7 . . 105.54(11) ?
N2 C9 N3 . . 122.85(13) ?
N2 C9 C10 . . 129.72(12) ?
N3 C9 C10 . . 105.95(12) ?
C11 C10 C15 . . 120.32(13) ?
C11 C10 C9 . . 132.12(13) ?
C15 C10 C9 . . 107.31(12) ?
C12 C11 C10 . . 118.16(14) ?
C12 C11 H11A . . 120.9 ?
C10 C11 H11A . . 120.9 ?
C11 C12 C13 . . 121.32(14) ?
C11 C12 H12A . . 119.3 ?
C13 C12 H12A . . 119.3 ?
C14 C13 C12 . . 121.18(14) ?
C14 C13 H13A . . 119.4 ?
C12 C13 H13A . . 119.4 ?
C13 C14 C15 . . 118.26(14) ?
C13 C14 H14A . . 120.9 ?
C15 C14 H14A . . 120.9 ?
C14 C15 C10 . . 120.70(13) ?
C14 C15 C16 . . 132.32(13) ?
C10 C15 C16 . . 106.79(12) ?
N4 C16 N3 . . 122.50(13) ?
N4 C16 C15 . . 129.27(13) ?
N3 C16 C15 . . 106.24(11) ?
N4 C17 N5 . . 123.14(12) ?
N4 C17 C18 . . 129.16(13) ?
N5 C17 C18 . . 105.88(12) ?
C19 C18 C23 . . 120.58(13) ?
C19 C18 C17 . . 131.82(13) ?
C23 C18 C17 . . 107.32(12) ?
C20 C19 C18 . . 118.15(14) ?
C20 C19 H19A . . 120.9 ?
C18 C19 H19A . . 120.9 ?
C19 C20 C21 . . 121.16(14) ?
C19 C20 H20A . . 119.4 ?
C21 C20 H20A . . 119.4 ?
C22 C21 C20 . . 121.65(15) ?
C22 C21 H21A . . 119.2 ?
C20 C21 H21A . . 119.2 ?
C21 C22 C23 . . 117.85(15) ?
C21 C22 H22A . . 121.1 ?
C23 C22 H22A . . 121.1 ?
C22 C23 C18 . . 120.56(13) ?
C22 C23 C24 . . 132.13(14) ?
C18 C23 C24 . . 106.93(12) ?
N6 C24 N5 . . 123.26(12) ?
N6 C24 C23 . . 128.78(13) ?
N5 C24 C23 . . 106.00(12) ?
O1 C25 C27 . . 111.56(12) ?
O1 C25 C28 . . 109.25(12) ?
C27 C25 C28 . . 110.53(13) ?
O1 C25 C26 . . 103.89(11) ?
C27 C25 C26 . . 110.78(14) ?
C28 C25 C26 . . 110.64(14) ?
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 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O1 B1 N1 . . 108.82(12) ?
O1 B1 N5 . . 120.99(12) ?
N1 B1 N5 . . 102.59(11) ?
O1 B1 N3 . . 117.50(12) ?
N1 B1 N3 . . 102.13(11) ?
N5 B1 N3 . . 102.33(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 B1 . 1.4146(19) ?
O1 C25 . 1.4399(17) ?
N1 C8 . 1.3578(17) ?
N1 C1 . 1.3620(18) ?
N1 B1 . 1.5040(19) ?
N2 C9 . 1.3432(18) ?
N2 C8 . 1.3480(18) ?
N3 C9 . 1.3675(17) ?
N3 C16 . 1.3684(18) ?
N3 B1 . 1.515(2) ?
N4 C16 . 1.3434(18) ?
N4 C17 . 1.3461(19) ?
N5 C24 . 1.3679(18) ?
N5 C17 . 1.3715(18) ?
N5 B1 . 1.5110(19) ?
N6 C1 . 1.3416(18) ?
N6 C24 . 1.3450(18) ?
C1 C2 . 1.4554(19) ?
C2 C3 . 1.393(2) ?
C2 C7 . 1.4222(19) ?
C3 C4 . 1.383(2) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.398(2) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.382(2) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.389(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.4568(19) ?
C9 C10 . 1.457(2) ?
C10 C11 . 1.394(2) ?
C10 C15 . 1.418(2) ?
C11 C12 . 1.384(2) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.398(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.380(2) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.392(2) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.456(2) ?
C17 C18 . 1.454(2) ?
C18 C19 . 1.393(2) ?
C18 C23 . 1.422(2) ?
C19 C20 . 1.381(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.400(2) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.382(2) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.393(2) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.4581(19) ?
C25 C27 . 1.517(2) ?
C25 C28 . 1.519(2) ?
C25 C26 . 1.519(2) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
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 . . . . -6.2(2) ?
C24 N6 C1 C2 . . . . 156.75(14) ?
C8 N1 C1 N6 . . . . 155.21(13) ?
B1 N1 C1 N6 . . . . -19.7(2) ?
C8 N1 C1 C2 . . . . -11.33(16) ?
B1 N1 C1 C2 . . . . 173.79(12) ?
N6 C1 C2 C3 . . . . 18.9(3) ?
N1 C1 C2 C3 . . . . -176.02(15) ?
N6 C1 C2 C7 . . . . -157.83(14) ?
N1 C1 C2 C7 . . . . 7.22(15) ?
C7 C2 C3 C4 . . . . -1.2(2) ?
C1 C2 C3 C4 . . . . -177.55(14) ?
C2 C3 C4 C5 . . . . 1.9(2) ?
C3 C4 C5 C6 . . . . -0.3(2) ?
C4 C5 C6 C7 . . . . -2.1(2) ?
C5 C6 C7 C2 . . . . 2.7(2) ?
C5 C6 C7 C8 . . . . 179.19(15) ?
C3 C2 C7 C6 . . . . -1.1(2) ?
C1 C2 C7 C6 . . . . 176.06(13) ?
C3 C2 C7 C8 . . . . -178.40(13) ?
C1 C2 C7 C8 . . . . -1.19(15) ?
C9 N2 C8 N1 . . . . 7.97(19) ?
C9 N2 C8 C7 . . . . -156.70(14) ?
C1 N1 C8 N2 . . . . -157.53(13) ?
B1 N1 C8 N2 . . . . 17.3(2) ?
C1 N1 C8 C7 . . . . 10.55(15) ?
B1 N1 C8 C7 . . . . -174.62(12) ?
C6 C7 C8 N2 . . . . -15.5(3) ?
C2 C7 C8 N2 . . . . 161.26(14) ?
C6 C7 C8 N1 . . . . 177.95(15) ?
C2 C7 C8 N1 . . . . -5.28(15) ?
C8 N2 C9 N3 . . . . -10.19(19) ?
C8 N2 C9 C10 . . . . 153.89(14) ?
C16 N3 C9 N2 . . . . 155.48(13) ?
B1 N3 C9 N2 . . . . -12.4(2) ?
C16 N3 C9 C10 . . . . -11.85(15) ?
B1 N3 C9 C10 . . . . -179.74(12) ?
N2 C9 C10 C11 . . . . 14.4(3) ?
N3 C9 C10 C11 . . . . -179.50(14) ?
N2 C9 C10 C15 . . . . -159.66(14) ?
N3 C9 C10 C15 . . . . 6.47(15) ?
C15 C10 C11 C12 . . . . -2.5(2) ?
C9 C10 C11 C12 . . . . -175.92(14) ?
C10 C11 C12 C13 . . . . 1.5(2) ?
C11 C12 C13 C14 . . . . 0.8(2) ?
C12 C13 C14 C15 . . . . -2.0(2) ?
C13 C14 C15 C10 . . . . 0.9(2) ?
C13 C14 C15 C16 . . . . 175.22(14) ?
C11 C10 C15 C14 . . . . 1.4(2) ?
C9 C10 C15 C14 . . . . 176.22(12) ?
C11 C10 C15 C16 . . . . -174.24(12) ?
C9 C10 C15 C16 . . . . 0.63(15) ?
C17 N4 C16 N3 . . . . 8.1(2) ?
C17 N4 C16 C15 . . . . -153.56(14) ?
C9 N3 C16 N4 . . . . -153.00(13) ?
B1 N3 C16 N4 . . . . 14.7(2) ?
C9 N3 C16 C15 . . . . 12.28(15) ?
B1 N3 C16 C15 . . . . 179.99(12) ?
C14 C15 C16 N4 . . . . -18.5(3) ?
C10 C15 C16 N4 . . . . 156.41(14) ?
C14 C15 C16 N3 . . . . 177.62(14) ?
C10 C15 C16 N3 . . . . -7.51(15) ?
C16 N4 C17 N5 . . . . -10.1(2) ?
C16 N4 C17 C18 . . . . 152.35(14) ?
C24 N5 C17 N4 . . . . 154.67(13) ?
B1 N5 C17 N4 . . . . -10.7(2) ?
C24 N5 C17 C18 . . . . -11.22(15) ?
B1 N5 C17 C18 . . . . -176.55(12) ?
N4 C17 C18 C19 . . . . 15.4(3) ?
N5 C17 C18 C19 . . . . -179.91(15) ?
N4 C17 C18 C23 . . . . -158.39(14) ?
N5 C17 C18 C23 . . . . 6.35(15) ?
C23 C18 C19 C20 . . . . -1.5(2) ?
C17 C18 C19 C20 . . . . -174.57(15) ?
C18 C19 C20 C21 . . . . 2.3(2) ?
C19 C20 C21 C22 . . . . -0.8(3) ?
C20 C21 C22 C23 . . . . -1.4(3) ?
C21 C22 C23 C18 . . . . 2.1(2) ?
C21 C22 C23 C24 . . . . 173.96(16) ?
C19 C18 C23 C22 . . . . -0.7(2) ?
C17 C18 C23 C22 . . . . 173.92(14) ?
C19 C18 C23 C24 . . . . -174.38(13) ?
C17 C18 C23 C24 . . . . 0.21(16) ?
C1 N6 C24 N5 . . . . 10.0(2) ?
C1 N6 C24 C23 . . . . -151.74(14) ?
C17 N5 C24 N6 . . . . -153.95(13) ?
B1 N5 C24 N6 . . . . 11.6(2) ?
C17 N5 C24 C23 . . . . 11.36(16) ?
B1 N5 C24 C23 . . . . 176.94(12) ?
C22 C23 C24 N6 . . . . -15.2(3) ?
C18 C23 C24 N6 . . . . 157.52(14) ?
C22 C23 C24 N5 . . . . -179.40(16) ?
C18 C23 C24 N5 . . . . -6.70(16) ?
B1 O1 C25 C27 . . . . 49.70(19) ?
B1 O1 C25 C28 . . . . -72.81(18) ?
B1 O1 C25 C26 . . . . 169.09(15) ?
C25 O1 B1 N1 . . . . 154.31(12) ?
C25 O1 B1 N5 . . . . 36.1(2) ?
C25 O1 B1 N3 . . . . -90.36(17) ?
C8 N1 B1 O1 . . . . 91.35(16) ?
C1 N1 B1 O1 . . . . -94.29(15) ?
C8 N1 B1 N5 . . . . -139.34(13) ?
C1 N1 B1 N5 . . . . 35.02(17) ?
C8 N1 B1 N3 . . . . -33.56(17) ?
C1 N1 B1 N3 . . . . 140.79(12) ?
C24 N5 B1 O1 . . . . 90.43(17) ?
C17 N5 B1 O1 . . . . -105.58(16) ?
C24 N5 B1 N1 . . . . -30.88(17) ?
C17 N5 B1 N1 . . . . 133.10(13) ?
C24 N5 B1 N3 . . . . -136.51(13) ?
C17 N5 B1 N3 . . . . 27.48(17) ?
C9 N3 B1 O1 . . . . -88.02(16) ?
C16 N3 B1 O1 . . . . 105.50(15) ?
C9 N3 B1 N1 . . . . 30.93(16) ?
C16 N3 B1 N1 . . . . -135.55(13) ?
C9 N3 B1 N5 . . . . 136.90(12) ?
C16 N3 B1 N5 . . . . -29.58(17) ?
