#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:34:54 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573545
loop_
_publ_author_name
'Watson, Alexander E. R.'
'Boyle, Paul D.'
'Ragogna, Paul J.'
'Gilroy, Joe B.'
_publ_section_title
;
 Ligand protonation leads to highly fluorescent boronium cations.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              2258
_journal_page_last               2264
_journal_paper_doi               10.1039/d4sc06392a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C26 H21 B N4 O'
_chemical_formula_weight         416.28
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-07 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.989(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.804(5)
_cell_length_b                   16.350(11)
_cell_length_c                   13.564(7)
_cell_measurement_reflns_used    7196
_cell_measurement_temperature    110
_cell_measurement_theta_max      32.69
_cell_measurement_theta_min      2.25
_cell_volume                     2056(2)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.735
_diffrn_reflns_theta_min         2.018
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0677P)²+0.3434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6835
_reflns_number_total             9508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06392a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1573545--1573546.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1573545
_shelx_shelxl_version_number     2018/3
_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   0.974
_shelx_estimated_absorpt_t_max   0.986
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.75878(11) 0.74821(6) 0.67435(8) 0.01279(17) Uani 1 1 d . . . . .
N1 N 0.85440(8) 0.82265(5) 0.71768(6) 0.01273(14) Uani 1 1 d . . . . .
N2 N 0.86044(9) 0.85019(5) 0.81541(6) 0.01314(14) Uani 1 1 d . . . . .
N3 N 0.60154(8) 0.78585(5) 0.66898(6) 0.01320(14) Uani 1 1 d . . . . .
N4 N 0.76255(9) 0.72590(5) 0.56825(6) 0.01491(15) Uani 1 1 d . . . . .
C1 C 0.73886(10) 0.84707(5) 0.83478(7) 0.01226(15) Uani 1 1 d . . . . .
C2 C 0.59950(10) 0.83117(6) 0.75249(7) 0.01293(15) Uani 1 1 d . . . . .
C3 C 0.48331(11) 0.78041(6) 0.58418(8) 0.01698(17) Uani 1 1 d . . . . .
H3 H 0.4917(15) 0.7499(8) 0.5252(11) 0.019(3) Uiso 1 1 d . . . . .
C4 C 0.35561(11) 0.81883(7) 0.57983(8) 0.01972(19) Uani 1 1 d . . . . .
H4 H 0.2738(17) 0.8145(9) 0.5168(12) 0.030(4) Uiso 1 1 d . . . . .
C5 C 0.34975(11) 0.86371(7) 0.66495(8) 0.01916(19) Uani 1 1 d . . . . .
H5 H 0.2622(16) 0.8912(9) 0.6642(11) 0.025(4) Uiso 1 1 d . . . . .
C6 C 0.47295(10) 0.87061(6) 0.75137(8) 0.01653(17) Uani 1 1 d . . . . .
H6 H 0.4720(16) 0.9042(9) 0.8118(12) 0.025(4) Uiso 1 1 d . . . . .
C7 C 0.73947(10) 0.87528(6) 0.93867(7) 0.01281(15) Uani 1 1 d . . . . .
C8 C 0.64075(11) 0.84479(7) 0.98415(8) 0.01728(17) Uani 1 1 d . . . . .
H8 H 0.5718(16) 0.8033(9) 0.9484(11) 0.026(4) Uiso 1 1 d . . . . .
C9 C 0.63966(12) 0.87458(7) 1.08000(8) 0.0215(2) Uani 1 1 d . . . . .
H9 H 0.5686(17) 0.8538(10) 1.1115(13) 0.034(4) Uiso 1 1 d . . . . .
C10 C 0.73764(12) 0.93416(7) 1.13158(8) 0.0207(2) Uani 1 1 d . . . . .
H10 H 0.7371(16) 0.9569(9) 1.1995(12) 0.028(4) Uiso 1 1 d . . . . .
C11 C 0.83926(12) 0.96328(6) 1.08851(8) 0.01811(18) Uani 1 1 d . . . . .
H11 H 0.9075(15) 1.0058(9) 1.1259(11) 0.024(4) Uiso 1 1 d . . . . .
C12 C 0.83950(11) 0.93429(6) 0.99223(7) 0.01529(16) Uani 1 1 d . . . . .
H12 H 0.9092(15) 0.9571(8) 0.9597(10) 0.018(3) Uiso 1 1 d . . . . .
C13 C 0.94861(10) 0.85877(5) 0.67504(7) 0.01227(15) Uani 1 1 d . . . . .
O1 O 1.04484(8) 0.90645(4) 0.72281(6) 0.01741(14) Uani 1 1 d . . . . .
C14 C 0.91579(10) 0.84069(6) 0.56305(7) 0.01243(15) Uani 1 1 d . . . . .
C15 C 0.97393(11) 0.89277(6) 0.50560(8) 0.01589(17) Uani 1 1 d . . . . .
H15 H 1.0372(15) 0.9376(8) 0.5415(10) 0.018(3) Uiso 1 1 d . . . . .
C16 C 0.94483(12) 0.88196(7) 0.39963(8) 0.02006(19) Uani 1 1 d . . . . .
H16 H 0.9842(16) 0.9204(9) 0.3603(11) 0.025(4) Uiso 1 1 d . . . . .
C17 C 0.86130(12) 0.81524(7) 0.35109(8) 0.01874(18) Uani 1 1 d . . . . .
H17 H 0.8411(16) 0.8056(9) 0.2759(11) 0.022(3) Uiso 1 1 d . . . . .
C18 C 0.80298(10) 0.76229(6) 0.40609(7) 0.01566(17) Uani 1 1 d . . . . .
H18 H 0.7432(15) 0.7168(9) 0.3711(11) 0.021(3) Uiso 1 1 d . . . . .
C19 C 0.82405(10) 0.77556(6) 0.51299(7) 0.01256(15) Uani 1 1 d . . . . .
C20 C 0.79969(10) 0.67240(6) 0.75446(7) 0.01365(16) Uani 1 1 d . . . . .
C21 C 0.70033(11) 0.61690(6) 0.76928(9) 0.01881(18) Uani 1 1 d . . . . .
H21 H 0.5942(17) 0.6278(9) 0.7380(12) 0.027(4) Uiso 1 1 d . . . . .
C22 C 0.74393(13) 0.54512(7) 0.82649(10) 0.0234(2) Uani 1 1 d . . . . .
H22 H 0.6725(17) 0.5064(10) 0.8381(12) 0.034(4) Uiso 1 1 d . . . . .
C23 C 0.88892(13) 0.52796(7) 0.87167(9) 0.0235(2) Uani 1 1 d . . . . .
H23 H 0.9237(16) 0.4770(10) 0.9117(12) 0.028(4) Uiso 1 1 d . . . . .
C24 C 0.99106(12) 0.58294(7) 0.86043(9) 0.0235(2) Uani 1 1 d . . . . .
H24 H 1.0925(18) 0.5714(10) 0.8926(12) 0.035(4) Uiso 1 1 d . . . . .
C25 C 0.94629(11) 0.65386(7) 0.80262(8) 0.01886(18) Uani 1 1 d . . . . .
H25 H 1.0212(16) 0.6941(9) 0.7943(11) 0.023(3) Uiso 1 1 d . . . . .
C26 C 0.70534(13) 0.64738(7) 0.52118(9) 0.0205(2) Uani 1 1 d . . . . .
H26A H 0.6761(17) 0.6149(10) 0.5715(12) 0.032(4) Uiso 1 1 d . . . . .
H26B H 0.7786(16) 0.6168(9) 0.5038(12) 0.026(4) Uiso 1 1 d . . . . .
H26C H 0.6175(17) 0.6544(10) 0.4576(12) 0.028(4) Uiso 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 B1 N1 111.04(8) . . ?
N4 B1 C20 112.49(9) . . ?
N1 B1 C20 111.44(8) . . ?
N4 B1 N3 111.46(8) . . ?
N1 B1 N3 99.67(8) . . ?
C20 B1 N3 110.07(7) . . ?
C13 N1 N2 116.05(8) . . ?
C13 N1 B1 126.28(8) . . ?
N2 N1 B1 117.16(7) . . ?
C1 N2 N1 115.10(8) . . ?
C3 N3 C2 120.45(9) . . ?
C3 N3 B1 123.36(8) . . ?
C2 N3 B1 115.86(7) . . ?
C19 N4 C26 117.12(9) . . ?
C19 N4 B1 122.30(8) . . ?
C26 N4 B1 120.53(8) . . ?
N2 C1 C2 122.40(9) . . ?
N2 C1 C7 117.34(8) . . ?
C2 C1 C7 119.31(8) . . ?
N3 C2 C6 119.84(9) . . ?
N3 C2 C1 117.67(8) . . ?
C6 C2 C1 121.81(9) . . ?
N3 C3 C4 121.49(10) . . ?
N3 C3 H3 117.4(8) . . ?
C4 C3 H3 121.1(8) . . ?
C3 C4 C5 119.15(9) . . ?
C3 C4 H4 118.9(9) . . ?
C5 C4 H4 121.9(9) . . ?
C4 C5 C6 119.12(10) . . ?
C4 C5 H5 121.0(9) . . ?
C6 C5 H5 119.8(9) . . ?
C5 C6 C2 119.92(10) . . ?
C5 C6 H6 120.3(9) . . ?
C2 C6 H6 119.7(9) . . ?
C8 C7 C12 119.06(9) . . ?
C8 C7 C1 121.32(9) . . ?
C12 C7 C1 119.61(8) . . ?
C9 C8 C7 120.29(10) . . ?
C9 C8 H8 119.8(9) . . ?
C7 C8 H8 119.9(9) . . ?
C10 C9 C8 120.17(10) . . ?
C10 C9 H9 119.5(9) . . ?
C8 C9 H9 120.3(10) . . ?
C9 C10 C11 120.07(10) . . ?
C9 C10 H10 121.2(9) . . ?
C11 C10 H10 118.7(9) . . ?
C12 C11 C10 119.85(10) . . ?
C12 C11 H11 121.1(8) . . ?
C10 C11 H11 119.0(8) . . ?
C11 C12 C7 120.53(9) . . ?
C11 C12 H12 119.9(8) . . ?
C7 C12 H12 119.6(8) . . ?
O1 C13 N1 123.73(9) . . ?
O1 C13 C14 122.73(8) . . ?
N1 C13 C14 113.34(8) . . ?
C15 C14 C19 120.15(9) . . ?
C15 C14 C13 117.43(9) . . ?
C19 C14 C13 122.37(8) . . ?
C16 C15 C14 121.26(10) . . ?
C16 C15 H15 119.7(8) . . ?
C14 C15 H15 119.1(8) . . ?
C15 C16 C17 118.81(9) . . ?
C15 C16 H16 119.9(9) . . ?
C17 C16 H16 121.3(9) . . ?
C18 C17 C16 121.19(10) . . ?
C18 C17 H17 118.6(8) . . ?
C16 C17 H17 120.2(8) . . ?
C17 C18 C19 120.63(10) . . ?
C17 C18 H18 120.4(8) . . ?
C19 C18 H18 118.9(8) . . ?
N4 C19 C18 121.78(9) . . ?
N4 C19 C14 120.46(9) . . ?
C18 C19 C14 117.73(8) . . ?
C21 C20 C25 116.75(10) . . ?
C21 C20 B1 124.49(9) . . ?
C25 C20 B1 118.18(8) . . ?
C20 C21 C22 121.75(10) . . ?
C20 C21 H21 120.1(9) . . ?
C22 C21 H21 118.2(9) . . ?
C23 C22 C21 120.16(10) . . ?
C23 C22 H22 118.5(9) . . ?
C21 C22 H22 121.3(9) . . ?
C22 C23 C24 119.60(11) . . ?
C22 C23 H23 122.3(9) . . ?
C24 C23 H23 118.1(9) . . ?
C25 C24 C23 119.69(11) . . ?
C25 C24 H24 120.5(10) . . ?
C23 C24 H24 119.8(10) . . ?
C24 C25 C20 122.02(10) . . ?
C24 C25 H25 119.7(8) . . ?
C20 C25 H25 118.3(8) . . ?
N4 C26 H26A 109.2(9) . . ?
N4 C26 H26B 110.5(9) . . ?
H26A C26 H26B 107.5(13) . . ?
N4 C26 H26C 111.9(9) . . ?
H26A C26 H26C 107.2(13) . . ?
H26B C26 H26C 110.3(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N4 1.4967(15) . ?
B1 N1 1.5320(14) . ?
B1 C20 1.6107(16) . ?
B1 N3 1.6393(15) . ?
N1 C13 1.3727(13) . ?
N1 N2 1.3828(13) . ?
N2 C1 1.3024(13) . ?
N3 C3 1.3442(14) . ?
N3 C2 1.3592(13) . ?
N4 C19 1.3707(13) . ?
N4 C26 1.4619(15) . ?
C1 C2 1.4792(14) . ?
C1 C7 1.4808(14) . ?
C2 C6 1.3939(15) . ?
C3 C4 1.3847(16) . ?
C3 H3 0.969(13) . ?
C4 C5 1.3849(16) . ?
C4 H4 0.966(16) . ?
C5 C6 1.3872(15) . ?
C5 H5 0.967(15) . ?
C6 H6 0.989(15) . ?
C7 C8 1.3980(14) . ?
C7 C12 1.3988(14) . ?
C8 C9 1.3916(16) . ?
C8 H8 0.969(16) . ?
C9 C10 1.3870(17) . ?
C9 H9 0.989(16) . ?
C10 C11 1.3926(16) . ?
C10 H10 0.995(15) . ?
C11 C12 1.3900(15) . ?
C11 H11 0.983(15) . ?
C12 H12 0.998(13) . ?
C13 O1 1.2328(12) . ?
C13 C14 1.4765(15) . ?
C14 C15 1.3951(14) . ?
C14 C19 1.4165(14) . ?
C15 C16 1.3828(16) . ?
C15 H15 0.981(14) . ?
C16 C17 1.3939(17) . ?
C16 H16 0.980(15) . ?
C17 C18 1.3822(15) . ?
C17 H17 0.986(14) . ?
C18 C19 1.4134(15) . ?
C18 H18 0.969(14) . ?
C20 C21 1.3929(14) . ?
C20 C25 1.4047(15) . ?
C21 C22 1.3952(16) . ?
C21 H21 1.003(16) . ?
C22 C23 1.3813(18) . ?
C22 H22 0.994(16) . ?
C23 C24 1.3904(18) . ?
C23 H23 0.992(16) . ?
C24 C25 1.3886(17) . ?
C24 H24 0.966(17) . ?
C25 H25 1.020(15) . ?
C26 H26A 0.978(16) . ?
C26 H26B 0.965(15) . ?
C26 H26C 1.008(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26C N2 1.008(16) 2.629(16) 3.617(2) 166.6(12) 4_575 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 B1 N1 C13 -8.87(13) . . . . ?
C20 B1 N1 C13 117.38(10) . . . . ?
N3 B1 N1 C13 -126.47(9) . . . . ?
N4 B1 N1 N2 179.73(8) . . . . ?
C20 B1 N1 N2 -54.02(11) . . . . ?
N3 B1 N1 N2 62.14(9) . . . . ?
C13 N1 N2 C1 149.51(9) . . . . ?
B1 N1 N2 C1 -38.20(12) . . . . ?
N4 B1 N3 C3 13.53(12) . . . . ?
N1 B1 N3 C3 130.81(9) . . . . ?
C20 B1 N3 C3 -111.99(10) . . . . ?
N4 B1 N3 C2 -159.87(8) . . . . ?
N1 B1 N3 C2 -42.59(9) . . . . ?
C20 B1 N3 C2 74.60(10) . . . . ?
N1 B1 N4 C19 -10.47(12) . . . . ?
C20 B1 N4 C19 -136.14(9) . . . . ?
N3 B1 N4 C19 99.69(10) . . . . ?
N1 B1 N4 C26 166.81(9) . . . . ?
C20 B1 N4 C26 41.13(12) . . . . ?
N3 B1 N4 C26 -83.04(11) . . . . ?
N1 N2 C1 C2 -11.64(13) . . . . ?
N1 N2 C1 C7 179.56(8) . . . . ?
C3 N3 C2 C6 1.64(13) . . . . ?
B1 N3 C2 C6 175.25(8) . . . . ?
C3 N3 C2 C1 -169.08(8) . . . . ?
B1 N3 C2 C1 4.53(11) . . . . ?
N2 C1 C2 N3 28.31(13) . . . . ?
C7 C1 C2 N3 -163.10(8) . . . . ?
N2 C1 C2 C6 -142.21(10) . . . . ?
C7 C1 C2 C6 26.37(13) . . . . ?
C2 N3 C3 C4 -1.48(14) . . . . ?
B1 N3 C3 C4 -174.59(9) . . . . ?
N3 C3 C4 C5 -0.13(16) . . . . ?
C3 C4 C5 C6 1.53(16) . . . . ?
C4 C5 C6 C2 -1.36(15) . . . . ?
N3 C2 C6 C5 -0.22(14) . . . . ?
C1 C2 C6 C5 170.10(9) . . . . ?
N2 C1 C7 C8 -152.76(9) . . . . ?
C2 C1 C7 C8 38.08(13) . . . . ?
N2 C1 C7 C12 27.97(13) . . . . ?
C2 C1 C7 C12 -141.18(9) . . . . ?
C12 C7 C8 C9 1.82(15) . . . . ?
C1 C7 C8 C9 -177.45(9) . . . . ?
C7 C8 C9 C10 -0.68(16) . . . . ?
C8 C9 C10 C11 -1.21(16) . . . . ?
C9 C10 C11 C12 1.93(16) . . . . ?
C10 C11 C12 C7 -0.77(15) . . . . ?
C8 C7 C12 C11 -1.09(14) . . . . ?
C1 C7 C12 C11 178.18(9) . . . . ?
N2 N1 C13 O1 7.77(13) . . . . ?
B1 N1 C13 O1 -163.71(9) . . . . ?
N2 N1 C13 C14 -167.18(8) . . . . ?
B1 N1 C13 C14 21.33(13) . . . . ?
O1 C13 C14 C15 -14.40(13) . . . . ?
N1 C13 C14 C15 160.61(8) . . . . ?
O1 C13 C14 C19 168.32(9) . . . . ?
N1 C13 C14 C19 -16.67(12) . . . . ?
C19 C14 C15 C16 -0.51(14) . . . . ?
C13 C14 C15 C16 -177.85(9) . . . . ?
C14 C15 C16 C17 -3.09(15) . . . . ?
C15 C16 C17 C18 2.65(16) . . . . ?
C16 C17 C18 C19 1.41(15) . . . . ?
C26 N4 C19 C18 15.17(13) . . . . ?
B1 N4 C19 C18 -167.47(9) . . . . ?
C26 N4 C19 C14 -162.56(9) . . . . ?
B1 N4 C19 C14 14.80(13) . . . . ?
C17 C18 C19 N4 177.31(9) . . . . ?
C17 C18 C19 C14 -4.90(14) . . . . ?
C15 C14 C19 N4 -177.73(9) . . . . ?
C13 C14 C19 N4 -0.52(13) . . . . ?
C15 C14 C19 C18 4.45(13) . . . . ?
C13 C14 C19 C18 -178.34(8) . . . . ?
N4 B1 C20 C21 -90.05(11) . . . . ?
N1 B1 C20 C21 144.50(9) . . . . ?
N3 B1 C20 C21 34.89(12) . . . . ?
N4 B1 C20 C25 80.98(11) . . . . ?
N1 B1 C20 C25 -44.48(12) . . . . ?
N3 B1 C20 C25 -154.09(9) . . . . ?
C25 C20 C21 C22 -1.88(15) . . . . ?
B1 C20 C21 C22 169.26(10) . . . . ?
C20 C21 C22 C23 1.00(18) . . . . ?
C21 C22 C23 C24 0.49(18) . . . . ?
C22 C23 C24 C25 -0.99(18) . . . . ?
C23 C24 C25 C20 0.04(17) . . . . ?
C21 C20 C25 C24 1.37(15) . . . . ?
B1 C20 C25 C24 -170.35(10) . . . . ?
