#------------------------------------------------------------------------------
#$Date: 2023-10-05 01:55:07 +0300 (Thu, 05 Oct 2023) $
#$Revision: 286662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714113.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_7714113
loop_
_publ_author_name
'Yoshino, Junro'
'Hirono, Yoshito'
'Kaneda, Ayako'
'Hayashi, Naoto'
_publ_section_title
;
 Synthesis, Structures, and Solid-State Photoresponsive Color Change
 Behavior of Boronium Complexes Bearing a Pyridine-Imine, Diimine, or
 Pyridine-Ketone Bidentate Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02332J
_journal_year                    2023
_chemical_formula_moiety         'C18 H28 B N2 1+, C F3 O3 S 1-'
_chemical_formula_sum            'C19 H28 B F3 N2 O3 S'
_chemical_formula_weight         432.31
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-16 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.937(7)
_cell_angle_beta                 93.072(7)
_cell_angle_gamma                102.395(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0315(5)
_cell_length_b                   10.2684(5)
_cell_length_c                   10.3623(5)
_cell_measurement_reflns_used    8122
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.04
_cell_volume                     1005.56(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.038
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3546
_reflns_number_total             4587
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3dt02332j2.cif
_cod_data_source_block           pitbubbnotf
_cod_database_code               7714113
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
S1 S 0.33197(5) 0.82610(5) 0.05024(5) 0.02772(16) Uani 1 1 d . . . . .
F1 F 0.10728(14) 0.70246(16) 0.12861(17) 0.0577(4) Uani 1 1 d . . . . .
F2 F 0.27290(15) 0.60247(13) 0.13618(16) 0.0534(4) Uani 1 1 d . . . . .
F3 F 0.16173(16) 0.58498(14) -0.05262(15) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.37000(17) 0.90350(16) 0.18723(16) 0.0441(4) Uani 1 1 d . . . . .
O2 O 0.43868(16) 0.77354(18) -0.01641(17) 0.0450(4) Uani 1 1 d . . . . .
O3 O 0.24894(16) 0.88370(17) -0.02805(16) 0.0408(4) Uani 1 1 d . . . . .
N1 N 0.54212(14) 0.77779(15) 0.52484(15) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.72423(14) 0.76857(14) 0.68393(15) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.45265(18) 0.7886(2) 0.42854(19) 0.0272(4) Uani 1 1 d . . . . .
H1 H 0.475583 0.775258 0.339281 0.033 Uiso 1 1 calc R U . . .
C2 C 0.32723(18) 0.8189(2) 0.4576(2) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.265118 0.825192 0.388134 0.034 Uiso 1 1 calc R U . . .
C3 C 0.29268(17) 0.83979(19) 0.5863(2) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.206758 0.859888 0.606116 0.031 Uiso 1 1 calc R U . . .
C4 C 0.38422(17) 0.83123(18) 0.68640(19) 0.0237(4) Uani 1 1 d . . . . .
H4 H 0.363598 0.845913 0.776443 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50703(17) 0.80054(17) 0.65101(17) 0.0201(4) Uani 1 1 d . . . . .
C6 C 0.61899(17) 0.79553(18) 0.74121(18) 0.0218(4) Uani 1 1 d . . . . .
H6 H 0.615491 0.810809 0.834978 0.026 Uiso 1 1 calc R U . . .
C7 C 0.85282(18) 0.78494(19) 0.77993(19) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.8148(2) 0.7739(2) 0.9186(2) 0.0334(5) Uani 1 1 d . . . . .
H8A H 0.765279 0.844753 0.954905 0.040 Uiso 1 1 calc R U . . .
H8B H 0.756136 0.682327 0.911411 0.040 Uiso 1 1 calc R U . . .
H8C H 0.898585 0.787646 0.978274 0.040 Uiso 1 1 calc R U . . .
C9 C 0.94163(19) 0.9297(2) 0.7923(2) 0.0317(4) Uani 1 1 d . . . . .
H9A H 0.889044 0.998590 0.825748 0.038 Uiso 1 1 calc R U . . .
H9B H 1.023982 0.946112 0.854821 0.038 Uiso 1 1 calc R U . . .
H9C H 0.968668 0.936975 0.704390 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9295(2) 0.6727(2) 0.7281(2) 0.0307(4) Uani 1 1 d . . . . .
H10A H 0.955476 0.676792 0.639097 0.037 Uiso 1 1 calc R U . . .
H10B H 1.012297 0.687249 0.789429 0.037 Uiso 1 1 calc R U . . .
H10C H 0.869848 0.581930 0.722566 0.037 Uiso 1 1 calc R U . . .
C11 C 0.67022(17) 0.57757(18) 0.43232(18) 0.0216(4) Uani 1 1 d . . . . .
H11 H 0.612796 0.516527 0.480460 0.026 Uiso 1 1 calc R U . . .
C12 C 0.59222(19) 0.56045(19) 0.29435(19) 0.0269(4) Uani 1 1 d . . . . .
H12A H 0.584988 0.465405 0.239301 0.032 Uiso 1 1 calc R U . . .
H12B H 0.497791 0.571322 0.307468 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6590(2) 0.6631(2) 0.21619(19) 0.0281(4) Uani 1 1 d . . . . .
H13A H 0.587600 0.667696 0.148720 0.034 Uiso 1 1 calc R U . . .
H13B H 0.729702 0.624872 0.166939 0.034 Uiso 1 1 calc R U . . .
C14 C 0.72704(19) 0.8129(2) 0.29838(19) 0.0268(4) Uani 1 1 d . . . . .
H14A H 0.798336 0.853438 0.247558 0.032 Uiso 1 1 calc R U . . .
H14B H 0.656344 0.867569 0.305124 0.032 Uiso 1 1 calc R U . . .
C15 C 0.79409(17) 0.83017(17) 0.44149(18) 0.0212(4) Uani 1 1 d . . . . .
H15 H 0.811147 0.929423 0.491916 0.025 Uiso 1 1 calc R U . . .
C16 C 0.93284(17) 0.78784(19) 0.4345(2) 0.0253(4) Uani 1 1 d . . . . .
H16A H 0.991377 0.843423 0.383850 0.030 Uiso 1 1 calc R U . . .
H16B H 0.979525 0.810910 0.526547 0.030 Uiso 1 1 calc R U . . .
C17 C 0.92172(18) 0.63486(19) 0.3693(2) 0.0276(4) Uani 1 1 d . . . . .
H17A H 1.010744 0.613317 0.390149 0.033 Uiso 1 1 calc R U . . .
H17B H 0.906427 0.619338 0.271073 0.033 Uiso 1 1 calc R U . . .
C18 C 0.80723(18) 0.53263(18) 0.4121(2) 0.0247(4) Uani 1 1 d . . . . .
H18A H 0.842163 0.516961 0.496887 0.030 Uiso 1 1 calc R U . . .
H18B H 0.787904 0.443242 0.343477 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2126(2) 0.6711(2) 0.0660(2) 0.0327(4) Uani 1 1 d . . . . .
B1 B 0.69165(18) 0.7383(2) 0.51780(19) 0.0191(4) Uani 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
O1 S1 O2 115.58(10) . . ?
O1 S1 O3 114.98(10) . . ?
O2 S1 O3 115.02(9) . . ?
O1 S1 C19 102.24(10) . . ?
O2 S1 C19 103.39(10) . . ?
O3 S1 C19 102.95(10) . . ?
C1 N1 C5 117.64(14) . . ?
C1 N1 B1 131.18(15) . . ?
C5 N1 B1 111.17(14) . . ?
C6 N2 C7 115.02(15) . . ?
C6 N2 B1 110.13(13) . . ?
C7 N2 B1 134.51(13) . . ?
N1 C1 C2 121.08(17) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 120.36(18) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.22(16) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 117.64(17) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 124.05(17) . . ?
N1 C5 C6 109.74(14) . . ?
C4 C5 C6 126.12(16) . . ?
N2 C6 C5 114.25(16) . . ?
N2 C6 H6 122.9 . . ?
C5 C6 H6 122.9 . . ?
C10 C7 C8 107.32(16) . . ?
C10 C7 C9 111.92(16) . . ?
C8 C7 C9 108.84(16) . . ?
C10 C7 N2 111.16(14) . . ?
C8 C7 N2 111.23(15) . . ?
C9 C7 N2 106.39(15) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C18 109.30(14) . . ?
C12 C11 B1 107.97(14) . . ?
C18 C11 B1 113.18(14) . . ?
C12 C11 H11 108.8 . . ?
C18 C11 H11 108.8 . . ?
B1 C11 H11 108.8 . . ?
C13 C12 C11 114.71(15) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 117.21(16) . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C13 116.57(16) . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C14 109.85(14) . . ?
C16 C15 B1 110.86(14) . . ?
C14 C15 B1 109.80(14) . . ?
C16 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
B1 C15 H15 108.8 . . ?
C17 C16 C15 114.68(14) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 115.69(14) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C11 115.80(14) . . ?
C17 C18 H18A 108.3 . . ?
C11 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C11 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
F1 C19 F3 107.37(17) . . ?
F1 C19 F2 107.19(19) . . ?
F3 C19 F2 107.60(16) . . ?
F1 C19 S1 111.02(14) . . ?
F3 C19 S1 111.92(16) . . ?
F2 C19 S1 111.49(14) . . ?
C15 B1 C11 106.36(13) . . ?
C15 B1 N1 112.46(14) . . ?
C11 B1 N1 109.16(13) . . ?
C15 B1 N2 118.27(14) . . ?
C11 B1 N2 115.80(14) . . ?
N1 B1 N2 94.25(11) . . ?
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
S1 O1 1.4355(16) . ?
S1 O2 1.4359(15) . ?
S1 O3 1.4394(15) . ?
S1 C19 1.823(2) . ?
F1 C19 1.326(2) . ?
F2 C19 1.332(2) . ?
F3 C19 1.330(2) . ?
N1 C1 1.347(2) . ?
N1 C5 1.351(2) . ?
N1 B1 1.637(2) . ?
N2 C6 1.287(2) . ?
N2 C7 1.540(2) . ?
N2 B1 1.675(2) . ?
C1 C2 1.391(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.440(2) . ?
C6 H6 0.9500 . ?
C7 C10 1.528(2) . ?
C7 C8 1.530(3) . ?
C7 C9 1.532(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.545(3) . ?
C11 C18 1.550(2) . ?
C11 B1 1.636(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.544(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.553(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.549(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.545(2) . ?
C15 B1 1.613(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.542(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
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
C5 N1 C1 C2 -1.5(3) . . . . ?
B1 N1 C1 C2 177.46(17) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
B1 N1 C5 C4 -177.74(16) . . . . ?
C1 N1 C5 C6 -175.39(15) . . . . ?
B1 N1 C5 C6 5.47(19) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C3 C4 C5 C6 175.85(17) . . . . ?
C7 N2 C6 C5 170.90(14) . . . . ?
B1 N2 C6 C5 -3.4(2) . . . . ?
N1 C5 C6 N2 -1.3(2) . . . . ?
C4 C5 C6 N2 -177.98(16) . . . . ?
C6 N2 C7 C10 142.03(17) . . . . ?
B1 N2 C7 C10 -45.5(3) . . . . ?
C6 N2 C7 C8 22.5(2) . . . . ?
B1 N2 C7 C8 -165.02(17) . . . . ?
C6 N2 C7 C9 -95.88(18) . . . . ?
B1 N2 C7 C9 76.6(2) . . . . ?
C18 C11 C12 C13 -69.46(19) . . . . ?
B1 C11 C12 C13 54.06(18) . . . . ?
C11 C12 C13 C14 -37.3(2) . . . . ?
C12 C13 C14 C15 32.9(2) . . . . ?
C13 C14 C15 C16 76.11(19) . . . . ?
C13 C14 C15 B1 -46.1(2) . . . . ?
C14 C15 C16 C17 -65.6(2) . . . . ?
B1 C15 C16 C17 55.9(2) . . . . ?
C15 C16 C17 C18 -43.8(2) . . . . ?
C16 C17 C18 C11 38.4(2) . . . . ?
C12 C11 C18 C17 74.98(19) . . . . ?
B1 C11 C18 C17 -45.4(2) . . . . ?
O1 S1 C19 F1 58.59(17) . . . . ?
O2 S1 C19 F1 178.98(15) . . . . ?
O3 S1 C19 F1 -60.97(16) . . . . ?
O1 S1 C19 F3 178.56(14) . . . . ?
O2 S1 C19 F3 -61.06(16) . . . . ?
O3 S1 C19 F3 59.00(16) . . . . ?
O1 S1 C19 F2 -60.86(16) . . . . ?
O2 S1 C19 F2 59.53(17) . . . . ?
O3 S1 C19 F2 179.59(14) . . . . ?
C16 C15 B1 C11 -59.44(18) . . . . ?
C14 C15 B1 C11 62.12(17) . . . . ?
C16 C15 B1 N1 -178.89(13) . . . . ?
C14 C15 B1 N1 -57.33(18) . . . . ?
C16 C15 B1 N2 72.85(18) . . . . ?
C14 C15 B1 N2 -165.59(13) . . . . ?
C12 C11 B1 C15 -66.38(16) . . . . ?
C18 C11 B1 C15 54.75(19) . . . . ?
C12 C11 B1 N1 55.20(18) . . . . ?
C18 C11 B1 N1 176.32(15) . . . . ?
C12 C11 B1 N2 159.98(13) . . . . ?
C18 C11 B1 N2 -78.90(18) . . . . ?
C1 N1 B1 C15 51.5(2) . . . . ?
C5 N1 B1 C15 -129.48(15) . . . . ?
C1 N1 B1 C11 -66.3(2) . . . . ?
C5 N1 B1 C11 112.72(16) . . . . ?
C1 N1 B1 N2 174.53(17) . . . . ?
C5 N1 B1 N2 -6.48(16) . . . . ?
C6 N2 B1 C15 124.05(16) . . . . ?
C7 N2 B1 C15 -48.7(2) . . . . ?
C6 N2 B1 C11 -107.98(16) . . . . ?
C7 N2 B1 C11 79.3(2) . . . . ?
C6 N2 B1 N1 5.69(16) . . . . ?
C7 N2 B1 N1 -167.06(16) . . . . ?
