#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559178.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_1559178
loop_
_publ_author_name
'Yoshino, Junro'
'Hirono, Yoshito'
'Akahane, Ryota'
'Higuchi, Hiroyuki'
'Hayashi, Naoto'
_publ_section_title
;
 Effects of π-conjugation on the solid-state photoresponsive coloring
 behavior of bipyridine-boronium complexes.
;
_journal_issue                   11
_journal_name_full
'Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              1517
_journal_page_last               1521
_journal_paper_doi               10.1039/d0pp00296h
_journal_volume                  19
_journal_year                    2020
_chemical_formula_moiety         'C30 H30 B1 N2 1+, C1 F3 O3 S1 1-'
_chemical_formula_sum            'C31 H30 B F3 N2 O3 S'
_chemical_formula_weight         578.45
_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
;
2019-08-29 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                68.127(5)
_cell_angle_beta                 85.063(6)
_cell_angle_gamma                88.677(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9951(2)
_cell_length_b                   10.6777(3)
_cell_length_c                   14.0199(3)
_cell_measurement_reflns_used    11665
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.04
_cell_volume                     1383.34(8)
_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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         2.045
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/hexane'
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_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          0.1483
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5194
_reflns_number_total             6315
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0pp00296h2.cif
_cod_data_source_block           dp5bpybbnotf
_cod_depositor_comments
'Adding full bibliography for 1559177--1559181.cif.'
_cod_database_code               1559178
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 0.95346(4) 0.33725(4) 0.37576(3) 0.03551(14) Uani 1 1 d . . . . .
F1 F 1.09579(13) 0.53504(13) 0.38236(11) 0.0616(4) Uani 1 1 d . . . . .
F2 F 1.12931(13) 0.50490(13) 0.24130(9) 0.0602(4) Uani 1 1 d . . . . .
F3 F 1.21254(11) 0.36680(13) 0.37709(12) 0.0677(4) Uani 1 1 d . . . . .
O1 O 0.85155(14) 0.43162(17) 0.33210(12) 0.0699(5) Uani 1 1 d . . . . .
O2 O 0.9844(2) 0.24087(18) 0.32878(13) 0.0762(6) Uani 1 1 d . . . . .
O3 O 0.94613(13) 0.27970(14) 0.48563(9) 0.0458(3) Uani 1 1 d . . . . .
N1 N 0.67173(12) 0.11556(12) 0.34045(9) 0.0248(3) Uani 1 1 d . . . . .
N2 N 0.74173(12) 0.01383(12) 0.22031(9) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.62077(15) 0.18561(15) 0.39713(11) 0.0279(3) Uani 1 1 d . . . . .
H1 H 0.564215 0.259937 0.366216 0.034 Uiso 1 1 calc R U . . .
C2 C 0.64755(16) 0.15360(15) 0.49946(12) 0.0294(3) Uani 1 1 d . . . . .
C3 C 0.73474(17) 0.04647(16) 0.54186(12) 0.0322(3) Uani 1 1 d . . . . .
H3 H 0.755244 0.021704 0.611410 0.039 Uiso 1 1 calc R U . . .
C4 C 0.79115(17) -0.02345(16) 0.48347(11) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.852066 -0.094818 0.511495 0.037 Uiso 1 1 calc R U . . .
C5 C 0.75702(14) 0.01270(14) 0.38304(11) 0.0257(3) Uani 1 1 d . . . . .
C6 C 0.79987(14) -0.04914(14) 0.30975(11) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.88383(16) -0.15816(16) 0.32385(12) 0.0319(3) Uani 1 1 d . . . . .
H7 H 0.924776 -0.199837 0.386657 0.038 Uiso 1 1 calc R U . . .
C8 C 0.90675(16) -0.20501(16) 0.24470(12) 0.0327(3) Uani 1 1 d . . . . .
H8 H 0.963225 -0.280547 0.253148 0.039 Uiso 1 1 calc R U . . .
C9 C 0.84732(15) -0.14195(14) 0.15186(11) 0.0269(3) Uani 1 1 d . . . . .
C10 C 0.76536(15) -0.03199(14) 0.14337(11) 0.0258(3) Uani 1 1 d . . . . .
H10 H 0.724559 0.012367 0.080838 0.031 Uiso 1 1 calc R U . . .
C11 C 0.58475(17) 0.23219(16) 0.55895(12) 0.0330(4) Uani 1 1 d . . . . .
C12 C 0.6512(2) 0.25101(19) 0.63575(14) 0.0425(4) Uani 1 1 d . . . . .
H12 H 0.738688 0.215623 0.649005 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5903(2) 0.3213(2) 0.69321(16) 0.0563(6) Uani 1 1 d . . . . .
H13 H 0.635516 0.332415 0.746456 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4632(2) 0.3755(2) 0.67301(18) 0.0596(6) Uani 1 1 d . . . . .
H14 H 0.421414 0.422794 0.712850 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3981(2) 0.3605(2) 0.59540(18) 0.0522(5) Uani 1 1 d . . . . .
H15 H 0.312354 0.399702 0.580286 0.063 Uiso 1 1 calc R U . . .
C16 C 0.45749(18) 0.28820(18) 0.53921(15) 0.0406(4) Uani 1 1 d . . . . .
H16 H 0.411180 0.276565 0.486643 0.049 Uiso 1 1 calc R U . . .
C17 C 0.86830(15) -0.19047(15) 0.06602(12) 0.0276(3) Uani 1 1 d . . . . .
C18 C 0.86768(17) -0.32919(16) 0.08734(13) 0.0346(4) Uani 1 1 d . . . . .
H18 H 0.853256 -0.391323 0.156519 0.042 Uiso 1 1 calc R U . . .
C19 C 0.88821(17) -0.37604(18) 0.00719(15) 0.0401(4) Uani 1 1 d . . . . .
H19 H 0.885604 -0.470244 0.021525 0.048 Uiso 1 1 calc R U . . .
C20 C 0.91239(16) -0.2862(2) -0.09330(15) 0.0401(4) Uani 1 1 d . . . . .
H20 H 0.928061 -0.318658 -0.147774 0.048 Uiso 1 1 calc R U . . .
C21 C 0.91377(16) -0.14849(19) -0.11460(13) 0.0370(4) Uani 1 1 d . . . . .
H21 H 0.931095 -0.086825 -0.183666 0.044 Uiso 1 1 calc R U . . .
C22 C 0.89004(15) -0.10067(16) -0.03569(12) 0.0301(3) Uani 1 1 d . . . . .
H22 H 0.888570 -0.006203 -0.050931 0.036 Uiso 1 1 calc R U . . .
C23 C 0.49285(14) 0.11557(15) 0.20681(12) 0.0284(3) Uani 1 1 d . . . . .
H23 H 0.460526 0.025663 0.257769 0.034 Uiso 1 1 calc R U . . .
C24 C 0.40677(15) 0.22663(17) 0.22666(13) 0.0335(4) Uani 1 1 d . . . . .
H24A H 0.313826 0.218203 0.210262 0.040 Uiso 1 1 calc R U . . .
H24B H 0.403728 0.211239 0.300957 0.040 Uiso 1 1 calc R U . . .
C25 C 0.45771(17) 0.37104(17) 0.16403(14) 0.0373(4) Uani 1 1 d . . . . .
H25A H 0.413190 0.432113 0.195220 0.045 Uiso 1 1 calc R U . . .
H25B H 0.429213 0.398021 0.093274 0.045 Uiso 1 1 calc R U . . .
C26 C 0.61038(16) 0.39306(15) 0.15640(12) 0.0311(3) Uani 1 1 d . . . . .
H26A H 0.633876 0.479376 0.098753 0.037 Uiso 1 1 calc R U . . .
H26B H 0.633749 0.402488 0.220614 0.037 Uiso 1 1 calc R U . . .
C27 C 0.69750(15) 0.28142(14) 0.13960(11) 0.0266(3) Uani 1 1 d . . . . .
H27 H 0.792696 0.296634 0.149797 0.032 Uiso 1 1 calc R U . . .
C28 C 0.69195(18) 0.28038(16) 0.03066(12) 0.0342(4) Uani 1 1 d . . . . .
H28A H 0.712625 0.372611 -0.020021 0.041 Uiso 1 1 calc R U . . .
H28B H 0.763343 0.220287 0.019477 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5579(2) 0.2345(2) 0.00838(13) 0.0434(4) Uani 1 1 d . . . . .
H29A H 0.574650 0.206834 -0.051565 0.052 Uiso 1 1 calc R U . . .
H29B H 0.497644 0.313333 -0.012279 0.052 Uiso 1 1 calc R U . . .
C30 C 0.48268(17) 0.11799(18) 0.09670(13) 0.0376(4) Uani 1 1 d . . . . .
H30A H 0.517545 0.031598 0.094267 0.045 Uiso 1 1 calc R U . . .
H30B H 0.386562 0.122527 0.083666 0.045 Uiso 1 1 calc R U . . .
C31 C 1.10510(16) 0.44072(17) 0.34278(14) 0.0357(4) Uani 1 1 d . . . . .
B1 B 0.64748(16) 0.13644(16) 0.22329(12) 0.0233(3) 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 O3 115.92(10) . . ?
O1 S1 O2 115.87(13) . . ?
O3 S1 O2 113.17(10) . . ?
O1 S1 C31 103.46(8) . . ?
O3 S1 C31 102.96(8) . . ?
O2 S1 C31 102.99(9) . . ?
C1 N1 C5 118.83(13) . . ?
C1 N1 B1 128.82(12) . . ?
C5 N1 B1 112.35(12) . . ?
C10 N2 C6 119.01(12) . . ?
C10 N2 B1 128.26(12) . . ?
C6 N2 B1 112.71(11) . . ?
N1 C1 C2 122.66(14) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 117.39(14) . . ?
C1 C2 C11 120.06(15) . . ?
C3 C2 C11 122.55(14) . . ?
C4 C3 C2 120.52(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.53(15) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.02(14) . . ?
N1 C5 C6 110.04(12) . . ?
C4 C5 C6 127.93(13) . . ?
N2 C6 C7 122.10(14) . . ?
N2 C6 C5 109.88(12) . . ?
C7 C6 C5 128.00(13) . . ?
C8 C7 C6 118.46(14) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 120.42(14) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 117.59(14) . . ?
C10 C9 C17 120.54(13) . . ?
C8 C9 C17 121.86(14) . . ?
N2 C10 C9 122.42(13) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C16 118.72(16) . . ?
C12 C11 C2 120.56(16) . . ?
C16 C11 C2 120.71(15) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.01(19) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.81(19) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 119.41(15) . . ?
C22 C17 C9 121.20(14) . . ?
C18 C17 C9 119.38(14) . . ?
C19 C18 C17 119.88(16) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.26(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.96(15) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.24(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.22(15) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C30 111.70(13) . . ?
C24 C23 B1 109.17(12) . . ?
C30 C23 B1 109.68(12) . . ?
C24 C23 H23 108.7 . . ?
C30 C23 H23 108.7 . . ?
B1 C23 H23 108.7 . . ?
C25 C24 C23 114.39(13) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 115.91(13) . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 115.69(13) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 112.19(12) . . ?
C26 C27 B1 109.53(11) . . ?
C28 C27 B1 109.03(12) . . ?
C26 C27 H27 108.7 . . ?
C28 C27 H27 108.7 . . ?
B1 C27 H27 108.7 . . ?
C29 C28 C27 115.53(13) . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 116.99(13) . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C23 116.06(14) . . ?
C29 C30 H30A 108.3 . . ?
C23 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C23 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
F1 C31 F2 106.11(14) . . ?
F1 C31 F3 107.81(16) . . ?
F2 C31 F3 107.48(14) . . ?
F1 C31 S1 111.54(12) . . ?
F2 C31 S1 112.14(12) . . ?
F3 C31 S1 111.47(11) . . ?
N2 B1 N1 95.00(10) . . ?
N2 B1 C27 113.58(11) . . ?
N1 B1 C27 113.90(12) . . ?
N2 B1 C23 112.91(12) . . ?
N1 B1 C23 113.50(12) . . ?
C27 B1 C23 107.74(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
S1 O1 1.4240(15) . ?
S1 O3 1.4259(12) . ?
S1 O2 1.4296(17) . ?
S1 C31 1.8187(17) . ?
F1 C31 1.317(2) . ?
F2 C31 1.332(2) . ?
F3 C31 1.3321(19) . ?
N1 C1 1.3438(19) . ?
N1 C5 1.3584(19) . ?
N1 B1 1.6124(19) . ?
N2 C10 1.3427(18) . ?
N2 C6 1.3569(18) . ?
N2 B1 1.6063(19) . ?
C1 C2 1.394(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(2) . ?
C2 C11 1.484(2) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(2) . ?
C6 C7 1.382(2) . ?
C7 C8 1.378(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 C17 1.475(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 C16 1.398(3) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.392(2) . ?
C17 C18 1.398(2) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.543(2) . ?
C23 C30 1.546(2) . ?
C23 B1 1.615(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.536(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.538(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.537(2) . ?
C27 B1 1.614(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.533(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.543(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 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 -2.7(2) . . . . ?
B1 N1 C1 C2 178.05(13) . . . . ?
N1 C1 C2 C3 2.1(2) . . . . ?
N1 C1 C2 C11 -178.06(13) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C11 C2 C3 C4 -179.77(14) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C1 N1 C5 C4 1.1(2) . . . . ?
B1 N1 C5 C4 -179.51(13) . . . . ?
C1 N1 C5 C6 179.93(12) . . . . ?
B1 N1 C5 C6 -0.67(15) . . . . ?
C3 C4 C5 N1 1.0(2) . . . . ?
C3 C4 C5 C6 -177.65(14) . . . . ?
C10 N2 C6 C7 0.7(2) . . . . ?
B1 N2 C6 C7 179.38(13) . . . . ?
C10 N2 C6 C5 -177.73(12) . . . . ?
B1 N2 C6 C5 0.97(16) . . . . ?
N1 C5 C6 N2 -0.19(16) . . . . ?
C4 C5 C6 N2 178.57(15) . . . . ?
N1 C5 C6 C7 -178.48(15) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
N2 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C8 177.00(14) . . . . ?
C6 C7 C8 C9 0.8(2) . . . . ?
C7 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C17 -179.22(14) . . . . ?
C6 N2 C10 C9 0.1(2) . . . . ?
B1 N2 C10 C9 -178.41(13) . . . . ?
C8 C9 C10 N2 -0.3(2) . . . . ?
C17 C9 C10 N2 178.79(13) . . . . ?
C1 C2 C11 C12 -148.69(16) . . . . ?
C3 C2 C11 C12 31.1(2) . . . . ?
C1 C2 C11 C16 31.6(2) . . . . ?
C3 C2 C11 C16 -148.56(16) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C2 C11 C12 C13 -178.11(15) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C14 C15 C16 C11 -1.3(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C2 C11 C16 C15 179.34(15) . . . . ?
C10 C9 C17 C22 42.7(2) . . . . ?
C8 C9 C17 C22 -138.17(16) . . . . ?
C10 C9 C17 C18 -137.91(16) . . . . ?
C8 C9 C17 C18 41.2(2) . . . . ?
C22 C17 C18 C19 -0.2(2) . . . . ?
C9 C17 C18 C19 -179.58(15) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C17 1.8(2) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C9 C17 C22 C21 177.91(14) . . . . ?
C30 C23 C24 C25 -68.16(17) . . . . ?
B1 C23 C24 C25 53.31(18) . . . . ?
C23 C24 C25 C26 -42.5(2) . . . . ?
C24 C25 C26 C27 41.2(2) . . . . ?
C25 C26 C27 C28 70.92(17) . . . . ?
C25 C26 C27 B1 -50.30(18) . . . . ?
C26 C27 C28 C29 -69.78(17) . . . . ?
B1 C27 C28 C29 51.72(17) . . . . ?
C27 C28 C29 C30 -38.0(2) . . . . ?
C28 C29 C30 C23 35.8(2) . . . . ?
C24 C23 C30 C29 73.70(17) . . . . ?
B1 C23 C30 C29 -47.48(19) . . . . ?
O1 S1 C31 F1 60.35(16) . . . . ?
O3 S1 C31 F1 -60.74(15) . . . . ?
O2 S1 C31 F1 -178.61(14) . . . . ?
O1 S1 C31 F2 -58.51(15) . . . . ?
O3 S1 C31 F2 -179.60(12) . . . . ?
O2 S1 C31 F2 62.53(15) . . . . ?
O1 S1 C31 F3 -179.08(14) . . . . ?
O3 S1 C31 F3 59.84(15) . . . . ?
O2 S1 C31 F3 -58.03(17) . . . . ?
C10 N2 B1 N1 177.35(13) . . . . ?
C6 N2 B1 N1 -1.20(14) . . . . ?
C10 N2 B1 C27 -63.85(19) . . . . ?
C6 N2 B1 C27 117.60(13) . . . . ?
C10 N2 B1 C23 59.21(18) . . . . ?
C6 N2 B1 C23 -119.34(13) . . . . ?
C1 N1 B1 N2 -179.60(13) . . . . ?
C5 N1 B1 N2 1.08(14) . . . . ?
C1 N1 B1 C27 61.86(19) . . . . ?
C5 N1 B1 C27 -117.47(13) . . . . ?
C1 N1 B1 C23 -61.93(19) . . . . ?
C5 N1 B1 C23 118.74(13) . . . . ?
C26 C27 B1 N2 -173.88(12) . . . . ?
C28 C27 B1 N2 63.02(15) . . . . ?
C26 C27 B1 N1 -66.58(15) . . . . ?
C28 C27 B1 N1 170.32(12) . . . . ?
C26 C27 B1 C23 60.27(15) . . . . ?
C28 C27 B1 C23 -62.84(15) . . . . ?
C24 C23 B1 N2 171.77(12) . . . . ?
C30 C23 B1 N2 -65.55(15) . . . . ?
C24 C23 B1 N1 65.09(16) . . . . ?
C30 C23 B1 N1 -172.23(12) . . . . ?
C24 C23 B1 C27 -61.99(15) . . . . ?
C30 C23 B1 C27 60.70(16) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306777
