#------------------------------------------------------------------------------
#$Date: 2024-09-04 05:04:42 +0300 (Wed, 04 Sep 2024) $
#$Revision: 294359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312616.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_2312616
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          'C31 H20 B N7'
_chemical_formula_moiety         'C31 H20 B N7'
_chemical_formula_sum            'C31 H20 B N7'
_chemical_formula_weight         501.35
_chemical_name_systematic
;
(N-Phenylbenzamido)(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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 114.734(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3502(4)
_cell_length_b                   20.7509(8)
_cell_length_c                   12.2816(5)
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.77
_cell_measurement_theta_min      4.26
_cell_volume                     2395.80(17)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1111
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41606
_diffrn_reflns_theta_full        66.441
_diffrn_reflns_theta_max         66.441
_diffrn_reflns_theta_min         4.261
_diffrn_source                   'Inoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.351
_refine_ls_extinction_coef       0.0101(12)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0554
_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)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                3432
_reflns_number_total             4159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dg3059.cif
_cod_data_source_block           d22150_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312616
_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   0.882
_shelx_estimated_absorpt_t_max   0.942
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
N N1 0.65532(16) 0.59175(7) 0.21413(13) 0.0257(4) Uani d 1 . .
N N2 0.73697(17) 0.69317(7) 0.17604(13) 0.0281(4) Uani d 1 . .
N N3 0.75068(16) 0.66827(7) 0.36934(13) 0.0258(4) Uani d 1 . .
N N4 0.87250(17) 0.63159(8) 0.57049(13) 0.0286(4) Uani d 1 . .
N N5 0.73686(17) 0.55959(7) 0.41500(13) 0.0268(4) Uani d 1 . .
N N6 0.69933(16) 0.48035(7) 0.26647(13) 0.0287(4) Uani d 1 . .
N N7 0.50830(17) 0.62224(7) 0.33581(14) 0.0295(4) Uani d 1 . .
B B1 0.6507(2) 0.61169(10) 0.33133(18) 0.0260(5) Uani d 1 . .
C C1 0.66648(19) 0.52872(9) 0.18618(16) 0.0274(4) Uani d 1 . .
C C2 0.67281(19) 0.52945(9) 0.07061(16) 0.0279(5) Uani d 1 . .
C C3 0.6813(2) 0.48015(10) -0.00334(17) 0.0326(5) Uani d 1 . .
H H3A 0.675160 0.436222 0.015789 0.039 Uiso calc 1 . .
C C4 0.6988(2) 0.49697(11) -0.10515(18) 0.0385(5) Uani d 1 . .
H H4A 0.704486 0.464057 -0.156727 0.046 Uiso calc 1 . .
C C5 0.7083(2) 0.56135(11) -0.13372(18) 0.0399(5) Uani d 1 . .
H H5A 0.719779 0.571278 -0.204686 0.048 Uiso calc 1 . .
C C6 0.7015(2) 0.61122(10) -0.06111(16) 0.0335(5) Uani d 1 . .
H H6A 0.709225 0.654920 -0.080673 0.040 Uiso calc 1 . .
C C7 0.68294(19) 0.59499(10) 0.04165(16) 0.0291(5) Uani d 1 . .
C C8 0.68407(19) 0.63353(9) 0.14095(16) 0.0271(4) Uani d 1 . .
C C9 0.7765(2) 0.70803(9) 0.29241(16) 0.0259(4) Uani d 1 . .
C C10 0.8777(2) 0.75606(9) 0.36766(16) 0.0268(4) Uani d 1 . .
C C11 0.9404(2) 0.80922(9) 0.34031(17) 0.0297(5) Uani d 1 . .
H H11A 0.914763 0.821832 0.259550 0.036 Uiso calc 1 . .
C C12 1.0412(2) 0.84310(9) 0.43435(18) 0.0340(5) Uani d 1 . .
H H12A 1.082772 0.880434 0.417544 0.041 Uiso calc 1 . .
C C13 1.0837(2) 0.82399(10) 0.55379(19) 0.0345(5) Uani d 1 . .
H H13A 1.154291 0.848103 0.616179 0.041 Uiso calc 1 . .
C C14 1.0241(2) 0.77033(9) 0.58198(18) 0.0308(5) Uani d 1 . .
H H14A 1.054145 0.756741 0.662766 0.037 Uiso calc 1 . .
C C15 0.9192(2) 0.73697(9) 0.48870(16) 0.0274(4) Uani d 1 . .
C C16 0.8426(2) 0.67775(9) 0.48600(16) 0.0266(4) Uani d 1 . .
C C17 0.8247(2) 0.57179(9) 0.53119(16) 0.0274(5) Uani d 1 . .
C C18 0.8719(2) 0.50927(9) 0.58638(16) 0.0285(4) Uani d 1 . .
C C19 0.9529(2) 0.49073(10) 0.70445(17) 0.0315(5) Uani d 1 . .
H H19A 0.989752 0.521786 0.766778 0.038 Uiso calc 1 . .
C C20 0.9779(2) 0.42583(10) 0.72813(18) 0.0340(5) Uani d 1 . .
H H20A 1.029217 0.411922 0.808573 0.041 Uiso calc 1 . .
C C21 0.9292(2) 0.38011(10) 0.63620(18) 0.0331(5) Uani d 1 . .
H H21A 0.948039 0.335780 0.655653 0.040 Uiso calc 1 . .
C C22 0.8544(2) 0.39775(9) 0.51793(19) 0.0317(5) Uani d 1 . .
H H22A 0.826125 0.366534 0.455678 0.038 Uiso calc 1 . .
C C23 0.8217(2) 0.46271(9) 0.49248(17) 0.0279(4) Uani d 1 . .
C C24 0.7415(2) 0.49745(9) 0.38169(16) 0.0277(4) Uani d 1 . .
C C25 0.4518(2) 0.68471(9) 0.32846(17) 0.0298(5) Uani d 1 . .
C C26 0.4561(2) 0.72829(10) 0.24303(18) 0.0338(5) Uani d 1 . .
H H26A 0.493158 0.714706 0.187913 0.041 Uiso calc 1 . .
C C27 0.4072(2) 0.79084(11) 0.2374(2) 0.0413(5) Uani d 1 . .
H H27A 0.414424 0.820032 0.180682 0.050 Uiso calc 1 . .
C C28 0.3480(2) 0.81124(11) 0.3135(2) 0.0452(6) Uani d 1 . .
H H28A 0.313590 0.854061 0.308949 0.054 Uiso calc 1 . .
C C29 0.3396(2) 0.76848(12) 0.3959(2) 0.0454(6) Uani d 1 . .
H H29A 0.297853 0.781872 0.447959 0.054 Uiso calc 1 . .
C C30 0.3913(2) 0.70597(10) 0.40425(19) 0.0366(5) Uani d 1 . .
H H30A 0.385245 0.677382 0.462364 0.044 Uiso calc 1 . .
C C31 0.4606(2) 0.57447(10) 0.3988(2) 0.0382(5) Uani d 1 . .
H H31A 0.487879 0.531267 0.383831 0.057 Uiso calc 1 . .
H H31B 0.356914 0.576775 0.369558 0.057 Uiso calc 1 . .
H H31C 0.505052 0.583395 0.485013 0.057 Uiso calc 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'
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
C8 N1 C1 . . 112.10(15) ?
C8 N1 B1 . . 123.51(16) ?
C1 N1 B1 . . 122.53(15) ?
C9 N2 C8 . . 116.83(15) ?
C16 N3 C9 . . 112.88(15) ?
C16 N3 B1 . . 121.73(15) ?
C9 N3 B1 . . 124.51(15) ?
C17 N4 C16 . . 116.49(16) ?
C17 N5 C24 . . 113.64(15) ?
C17 N5 B1 . . 122.02(15) ?
C24 N5 B1 . . 124.24(15) ?
C24 N6 C1 . . 116.48(16) ?
C25 N7 C31 . . 115.73(16) ?
C25 N7 B1 . . 120.98(15) ?
C31 N7 B1 . . 118.03(15) ?
N5 B1 N3 . . 102.41(15) ?
N5 B1 N7 . . 112.84(16) ?
N3 B1 N7 . . 115.47(16) ?
N5 B1 N1 . . 101.96(15) ?
N3 B1 N1 . . 102.49(15) ?
N7 B1 N1 . . 119.45(16) ?
N6 C1 N1 . . 123.37(16) ?
N6 C1 C2 . . 128.62(17) ?
N1 C1 C2 . . 106.19(15) ?
C3 C2 C7 . . 120.52(18) ?
C3 C2 C1 . . 132.17(18) ?
C7 C2 C1 . . 107.09(16) ?
C4 C3 C2 . . 118.15(19) ?
C4 C3 H3A . . 120.9 ?
C2 C3 H3A . . 120.9 ?
C3 C4 C5 . . 121.31(19) ?
C3 C4 H4A . . 119.3 ?
C5 C4 H4A . . 119.3 ?
C6 C5 C4 . . 121.65(19) ?
C6 C5 H5A . . 119.2 ?
C4 C5 H5A . . 119.2 ?
C5 C6 C7 . . 117.7(2) ?
C5 C6 H6A . . 121.1 ?
C7 C6 H6A . . 121.1 ?
C6 C7 C2 . . 120.67(18) ?
C6 C7 C8 . . 132.07(19) ?
C2 C7 C8 . . 106.98(16) ?
N2 C8 N1 . . 122.84(16) ?
N2 C8 C7 . . 129.21(17) ?
N1 C8 C7 . . 105.95(16) ?
N2 C9 N3 . . 122.43(17) ?
N2 C9 C10 . . 130.26(16) ?
N3 C9 C10 . . 105.73(15) ?
C11 C10 C15 . . 120.45(17) ?
C11 C10 C9 . . 132.22(17) ?
C15 C10 C9 . . 107.14(15) ?
C12 C11 C10 . . 117.86(18) ?
C12 C11 H11A . . 121.1 ?
C10 C11 H11A . . 121.1 ?
C11 C12 C13 . . 121.87(19) ?
C11 C12 H12A . . 119.1 ?
C13 C12 H12A . . 119.1 ?
C14 C13 C12 . . 120.76(19) ?
C14 C13 H13A . . 119.6 ?
C12 C13 H13A . . 119.6 ?
C13 C14 C15 . . 118.07(18) ?
C13 C14 H14A . . 121.0 ?
C15 C14 H14A . . 121.0 ?
C14 C15 C10 . . 120.93(17) ?
C14 C15 C16 . . 132.07(17) ?
C10 C15 C16 . . 106.76(15) ?
N4 C16 N3 . . 122.75(17) ?
N4 C16 C15 . . 129.35(17) ?
N3 C16 C15 . . 106.25(15) ?
N4 C17 N5 . . 122.15(17) ?
N4 C17 C18 . . 130.88(17) ?
N5 C17 C18 . . 105.73(16) ?
C19 C18 C23 . . 120.82(18) ?
C19 C18 C17 . . 132.26(18) ?
C23 C18 C17 . . 106.90(16) ?
C20 C19 C18 . . 117.89(19) ?
C20 C19 H19A . . 121.1 ?
C18 C19 H19A . . 121.1 ?
C19 C20 C21 . . 121.34(19) ?
C19 C20 H20A . . 119.3 ?
C21 C20 H20A . . 119.3 ?
C22 C21 C20 . . 121.64(19) ?
C22 C21 H21A . . 119.2 ?
C20 C21 H21A . . 119.2 ?
C21 C22 C23 . . 118.01(19) ?
C21 C22 H22A . . 121.0 ?
C23 C22 H22A . . 121.0 ?
C22 C23 C18 . . 120.14(17) ?
C22 C23 C24 . . 132.81(18) ?
C18 C23 C24 . . 107.04(16) ?
N6 C24 N5 . . 122.07(16) ?
N6 C24 C23 . . 131.43(17) ?
N5 C24 C23 . . 105.47(15) ?
C30 C25 C26 . . 117.39(18) ?
C30 C25 N7 . . 122.60(18) ?
C26 C25 N7 . . 120.01(17) ?
C27 C26 C25 . . 121.2(2) ?
C27 C26 H26A . . 119.4 ?
C25 C26 H26A . . 119.4 ?
C28 C27 C26 . . 120.7(2) ?
C28 C27 H27A . . 119.6 ?
C26 C27 H27A . . 119.6 ?
C29 C28 C27 . . 118.9(2) ?
C29 C28 H28A . . 120.6 ?
C27 C28 H28A . . 120.6 ?
C28 C29 C30 . . 121.0(2) ?
C28 C29 H29A . . 119.5 ?
C30 C29 H29A . . 119.5 ?
C29 C30 C25 . . 120.9(2) ?
C29 C30 H30A . . 119.6 ?
C25 C30 H30A . . 119.6 ?
N7 C31 H31A . . 109.5 ?
N7 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N7 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
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
N1 C8 . 1.368(2) ?
N1 C1 . 1.369(2) ?
N1 B1 . 1.518(2) ?
N2 C9 . 1.348(2) ?
N2 C8 . 1.349(3) ?
N3 C16 . 1.362(2) ?
N3 C9 . 1.362(2) ?
N3 B1 . 1.504(3) ?
N4 C17 . 1.348(2) ?
N4 C16 . 1.350(2) ?
N5 C17 . 1.357(2) ?
N5 C24 . 1.360(2) ?
N5 B1 . 1.501(3) ?
N6 C24 . 1.342(2) ?
N6 C1 . 1.347(2) ?
N7 C25 . 1.409(3) ?
N7 C31 . 1.464(3) ?
N7 B1 . 1.513(3) ?
C1 C2 . 1.448(3) ?
C2 C3 . 1.395(3) ?
C2 C7 . 1.421(3) ?
C3 C4 . 1.381(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.395(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.387(3) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.395(3) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.454(3) ?
C9 C10 . 1.461(3) ?
C10 C11 . 1.390(3) ?
C10 C15 . 1.420(3) ?
C11 C12 . 1.381(3) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.401(3) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.385(3) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.389(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.456(3) ?
C17 C18 . 1.450(3) ?
C18 C19 . 1.392(3) ?
C18 C23 . 1.425(3) ?
C19 C20 . 1.379(3) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.397(3) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.379(3) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.393(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.454(3) ?
C25 C30 . 1.394(3) ?
C25 C26 . 1.400(3) ?
C26 C27 . 1.384(3) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.380(3) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.376(3) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.391(3) ?
C29 H29A . 0.9500 ?
C30 H30A . 0.9500 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 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
C17 N5 B1 N3 . . . . 37.5(2) ?
C24 N5 B1 N3 . . . . -138.68(17) ?
C17 N5 B1 N7 . . . . -87.3(2) ?
C24 N5 B1 N7 . . . . 96.5(2) ?
C17 N5 B1 N1 . . . . 143.34(16) ?
C24 N5 B1 N1 . . . . -32.8(2) ?
C16 N3 B1 N5 . . . . -34.8(2) ?
C9 N3 B1 N5 . . . . 133.72(17) ?
C16 N3 B1 N7 . . . . 88.3(2) ?
C9 N3 B1 N7 . . . . -103.3(2) ?
C16 N3 B1 N1 . . . . -140.19(16) ?
C9 N3 B1 N1 . . . . 28.3(2) ?
C25 N7 B1 N5 . . . . 141.49(17) ?
C31 N7 B1 N5 . . . . -11.8(2) ?
C25 N7 B1 N3 . . . . 24.2(2) ?
C31 N7 B1 N3 . . . . -129.11(18) ?
C25 N7 B1 N1 . . . . -98.8(2) ?
C31 N7 B1 N1 . . . . 107.9(2) ?
C8 N1 B1 N5 . . . . -133.49(17) ?
C1 N1 B1 N5 . . . . 29.8(2) ?
C8 N1 B1 N3 . . . . -27.7(2) ?
C1 N1 B1 N3 . . . . 135.54(16) ?
C8 N1 B1 N7 . . . . 101.4(2) ?
C1 N1 B1 N7 . . . . -95.3(2) ?
C24 N6 C1 N1 . . . . -9.3(3) ?
C24 N6 C1 C2 . . . . 153.20(19) ?
C8 N1 C1 N6 . . . . 152.83(17) ?
B1 N1 C1 N6 . . . . -12.1(3) ?
C8 N1 C1 C2 . . . . -13.0(2) ?
B1 N1 C1 C2 . . . . -177.97(15) ?
N6 C1 C2 C3 . . . . 16.8(3) ?
N1 C1 C2 C3 . . . . -178.39(19) ?
N6 C1 C2 C7 . . . . -157.64(18) ?
N1 C1 C2 C7 . . . . 7.2(2) ?
C7 C2 C3 C4 . . . . -0.4(3) ?
C1 C2 C3 C4 . . . . -174.19(19) ?
C2 C3 C4 C5 . . . . 0.2(3) ?
C3 C4 C5 C6 . . . . 0.4(3) ?
C4 C5 C6 C7 . . . . -0.8(3) ?
C5 C6 C7 C2 . . . . 0.6(3) ?
C5 C6 C7 C8 . . . . 173.7(2) ?
C3 C2 C7 C6 . . . . 0.0(3) ?
C1 C2 C7 C6 . . . . 175.20(17) ?
C3 C2 C7 C8 . . . . -174.65(16) ?
C1 C2 C7 C8 . . . . 0.6(2) ?
C9 N2 C8 N1 . . . . 7.4(3) ?
C9 N2 C8 C7 . . . . -154.15(19) ?
C1 N1 C8 N2 . . . . -151.92(17) ?
B1 N1 C8 N2 . . . . 12.9(3) ?
C1 N1 C8 C7 . . . . 13.3(2) ?
B1 N1 C8 C7 . . . . 178.11(16) ?
C6 C7 C8 N2 . . . . -17.9(3) ?
C2 C7 C8 N2 . . . . 155.87(18) ?
C6 C7 C8 N1 . . . . 178.1(2) ?
C2 C7 C8 N1 . . . . -8.09(19) ?
C8 N2 C9 N3 . . . . -7.2(3) ?
C8 N2 C9 C10 . . . . 156.40(18) ?
C16 N3 C9 N2 . . . . 155.68(17) ?
B1 N3 C9 N2 . . . . -13.7(3) ?
C16 N3 C9 C10 . . . . -11.4(2) ?
B1 N3 C9 C10 . . . . 179.27(16) ?
N2 C9 C10 C11 . . . . 15.9(3) ?
N3 C9 C10 C11 . . . . -178.48(19) ?
N2 C9 C10 C15 . . . . -158.94(19) ?
N3 C9 C10 C15 . . . . 6.70(19) ?
C15 C10 C11 C12 . . . . -1.3(3) ?
C9 C10 C11 C12 . . . . -175.58(19) ?
C10 C11 C12 C13 . . . . 2.1(3) ?
C11 C12 C13 C14 . . . . -0.9(3) ?
C12 C13 C14 C15 . . . . -1.3(3) ?
C13 C14 C15 C10 . . . . 2.1(3) ?
C13 C14 C15 C16 . . . . 175.63(19) ?
C11 C10 C15 C14 . . . . -0.8(3) ?
C9 C10 C15 C14 . . . . 174.77(17) ?
C11 C10 C15 C16 . . . . -175.80(17) ?
C9 C10 C15 C16 . . . . -0.24(19) ?
C17 N4 C16 N3 . . . . 10.2(3) ?
C17 N4 C16 C15 . . . . -153.12(19) ?
C9 N3 C16 N4 . . . . -155.34(17) ?
B1 N3 C16 N4 . . . . 14.4(3) ?
C9 N3 C16 C15 . . . . 11.3(2) ?
B1 N3 C16 C15 . . . . -179.02(16) ?
C14 C15 C16 N4 . . . . -15.1(3) ?
C10 C15 C16 N4 . . . . 159.09(19) ?
C14 C15 C16 N3 . . . . 179.45(19) ?
C10 C15 C16 N3 . . . . -6.32(19) ?
C16 N4 C17 N5 . . . . -7.6(3) ?
C16 N4 C17 C18 . . . . 157.72(19) ?
C24 N5 C17 N4 . . . . 156.89(18) ?
B1 N5 C17 N4 . . . . -19.7(3) ?
C24 N5 C17 C18 . . . . -11.6(2) ?
B1 N5 C17 C18 . . . . 171.81(17) ?
N4 C17 C18 C19 . . . . 18.9(4) ?
N5 C17 C18 C19 . . . . -174.0(2) ?
N4 C17 C18 C23 . . . . -159.61(19) ?
N5 C17 C18 C23 . . . . 7.5(2) ?
C23 C18 C19 C20 . . . . -2.6(3) ?
C17 C18 C19 C20 . . . . 179.1(2) ?
C18 C19 C20 C21 . . . . 2.8(3) ?
C19 C20 C21 C22 . . . . 0.2(3) ?
C20 C21 C22 C23 . . . . -3.3(3) ?
C21 C22 C23 C18 . . . . 3.5(3) ?
C21 C22 C23 C24 . . . . -177.12(19) ?
C19 C18 C23 C22 . . . . -0.6(3) ?
C17 C18 C23 C22 . . . . 178.12(17) ?
C19 C18 C23 C24 . . . . 179.91(17) ?
C17 C18 C23 C24 . . . . -1.4(2) ?
C1 N6 C24 N5 . . . . 6.9(3) ?
C1 N6 C24 C23 . . . . -159.73(19) ?
C17 N5 C24 N6 . . . . -158.89(17) ?
B1 N5 C24 N6 . . . . 17.6(3) ?
C17 N5 C24 C23 . . . . 10.7(2) ?
B1 N5 C24 C23 . . . . -172.81(17) ?
C22 C23 C24 N6 . . . . -16.4(4) ?
C18 C23 C24 N6 . . . . 163.04(19) ?
C22 C23 C24 N5 . . . . 175.3(2) ?
C18 C23 C24 N5 . . . . -5.2(2) ?
C31 N7 C25 C30 . . . . 19.0(3) ?
B1 N7 C25 C30 . . . . -134.9(2) ?
C31 N7 C25 C26 . . . . -161.42(18) ?
B1 N7 C25 C26 . . . . 44.7(3) ?
C30 C25 C26 C27 . . . . 2.5(3) ?
N7 C25 C26 C27 . . . . -177.08(19) ?
C25 C26 C27 C28 . . . . -2.4(3) ?
C26 C27 C28 C29 . . . . 0.6(3) ?
C27 C28 C29 C30 . . . . 0.8(4) ?
C28 C29 C30 C25 . . . . -0.6(3) ?
C26 C25 C30 C29 . . . . -1.1(3) ?
N7 C25 C30 C29 . . . . 178.54(19) ?
