#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559181.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_1559181
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         'C34 H30 B1 N2 1+, C1 F3 O3 S1 1-'
_chemical_formula_sum            'C35 H30 B F3 N2 O3 S'
_chemical_formula_weight         626.50
_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                112.209(8)
_cell_angle_beta                 108.743(8)
_cell_angle_gamma                94.906(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0952(4)
_cell_length_b                   11.5436(4)
_cell_length_c                   14.1018(4)
_cell_measurement_reflns_used    11999
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.96
_cell_volume                     1538.71(18)
_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 0.997
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14994
_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         27.468
_diffrn_reflns_theta_min         1.961
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             652.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone/hexane'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0440
_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          0.1299
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5469
_reflns_number_total             7025
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0pp00296h2.cif
_cod_data_source_block           dpe5bpybbnotf
_cod_depositor_comments
'Adding full bibliography for 1559177--1559181.cif.'
_cod_database_code               1559181
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 0.65873(4) 0.35187(4) 0.17150(3) 0.03329(13) Uani 1 1 d . . . . .
F1 F 0.56275(11) 0.55070(11) 0.17109(9) 0.0515(3) Uani 1 1 d . . . . .
F2 F 0.62665(11) 0.46386(11) 0.03706(8) 0.0498(3) Uani 1 1 d . . . . .
F3 F 0.76780(11) 0.58070(11) 0.20135(9) 0.0541(3) Uani 1 1 d . . . . .
O1 O 0.52972(12) 0.27065(12) 0.09875(10) 0.0443(3) Uani 1 1 d . . . . .
O2 O 0.68051(13) 0.40308(13) 0.28716(9) 0.0451(3) Uani 1 1 d . . . . .
O3 O 0.76325(14) 0.30637(15) 0.14224(13) 0.0592(4) Uani 1 1 d . . . . .
N1 N 0.84421(12) 0.89799(11) 0.78534(9) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.75690(12) 0.67786(12) 0.65683(10) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.90580(15) 1.02290(14) 0.84877(12) 0.0288(3) Uani 1 1 d . . . . .
H1 H 0.962717 1.063531 0.826653 0.035 Uiso 1 1 calc R U . . .
C2 C 0.88837(14) 1.09411(15) 0.94582(12) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.80196(15) 1.03463(15) 0.97670(12) 0.0306(3) Uani 1 1 d . . . . .
H3 H 0.785869 1.082402 1.041069 0.037 Uiso 1 1 calc R U . . .
C4 C 0.74059(15) 0.90628(15) 0.91287(12) 0.0303(3) Uani 1 1 d . . . . .
H4 H 0.683013 0.863802 0.933264 0.036 Uiso 1 1 calc R U . . .
C5 C 0.76441(13) 0.83982(14) 0.81785(11) 0.0253(3) Uani 1 1 d . . . . .
C6 C 0.71128(14) 0.70560(14) 0.73996(11) 0.0258(3) Uani 1 1 d . . . . .
C7 C 0.62757(15) 0.61526(15) 0.74496(13) 0.0326(3) Uani 1 1 d . . . . .
H7 H 0.596704 0.638181 0.803568 0.039 Uiso 1 1 calc R U . . .
C8 C 0.58914(15) 0.49073(15) 0.66340(13) 0.0331(3) Uani 1 1 d . . . . .
H8 H 0.531543 0.426512 0.665220 0.040 Uiso 1 1 calc R U . . .
C9 C 0.63586(15) 0.46000(15) 0.57801(12) 0.0314(3) Uani 1 1 d . . . . .
C10 C 0.71802(15) 0.55645(15) 0.57651(12) 0.0302(3) Uani 1 1 d . . . . .
H10 H 0.747623 0.536316 0.517268 0.036 Uiso 1 1 calc R U . . .
C11 C 0.96026(15) 1.22514(15) 1.01106(12) 0.0314(3) Uani 1 1 d . . . . .
C12 C 1.01974(15) 1.33509(15) 1.06490(12) 0.0306(3) Uani 1 1 d . . . . .
C13 C 1.08857(15) 1.46732(15) 1.12796(12) 0.0305(3) Uani 1 1 d . . . . .
C14 C 1.07053(16) 1.54351(16) 1.22390(13) 0.0352(4) Uani 1 1 d . . . . .
H14 H 1.011928 1.508001 1.247715 0.042 Uiso 1 1 calc R U . . .
C15 C 1.13894(18) 1.67171(17) 1.28429(15) 0.0428(4) Uani 1 1 d . . . . .
H15 H 1.127008 1.723918 1.349654 0.051 Uiso 1 1 calc R U . . .
C16 C 1.22406(17) 1.72364(17) 1.24995(15) 0.0440(4) Uani 1 1 d . . . . .
H16 H 1.271379 1.811041 1.292241 0.053 Uiso 1 1 calc R U . . .
C17 C 1.24060(18) 1.64901(18) 1.15440(16) 0.0440(4) Uani 1 1 d . . . . .
H17 H 1.298635 1.685535 1.130705 0.053 Uiso 1 1 calc R U . . .
C18 C 1.17324(16) 1.52123(17) 1.09278(14) 0.0382(4) Uani 1 1 d . . . . .
H18 H 1.184564 1.470350 1.026736 0.046 Uiso 1 1 calc R U . . .
C19 C 0.60437(16) 0.33111(16) 0.49471(13) 0.0354(4) Uani 1 1 d . . . . .
C20 C 0.58672(16) 0.22290(16) 0.42822(13) 0.0353(4) Uani 1 1 d . . . . .
C21 C 0.57016(15) 0.09463(15) 0.34770(13) 0.0324(3) Uani 1 1 d . . . . .
C22 C 0.57700(19) -0.00769(17) 0.37705(15) 0.0450(4) Uani 1 1 d . . . . .
H22 H 0.589841 0.005954 0.450746 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5650(2) -0.12922(17) 0.29859(17) 0.0528(5) Uani 1 1 d . . . . .
H23 H 0.570472 -0.198752 0.318997 0.063 Uiso 1 1 calc R U . . .
C24 C 0.54530(18) -0.15079(17) 0.19097(16) 0.0482(5) Uani 1 1 d . . . . .
H24 H 0.537062 -0.234709 0.137613 0.058 Uiso 1 1 calc R U . . .
C25 C 0.53761(17) -0.04991(18) 0.16132(15) 0.0443(4) Uani 1 1 d . . . . .
H25 H 0.523266 -0.064756 0.087113 0.053 Uiso 1 1 calc R U . . .
C26 C 0.55061(16) 0.07261(16) 0.23869(13) 0.0364(4) Uani 1 1 d . . . . .
H26 H 0.546274 0.141847 0.217847 0.044 Uiso 1 1 calc R U . . .
C27 C 0.80750(16) 0.84149(15) 0.57197(12) 0.0318(3) Uani 1 1 d . . . . .
H27 H 0.715783 0.851876 0.558578 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8959(2) 0.97064(17) 0.60400(14) 0.0451(4) Uani 1 1 d . . . . .
H28A H 0.878701 1.038691 0.663077 0.054 Uiso 1 1 calc R U . . .
H28B H 0.871228 0.990377 0.538778 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0431(2) 0.9765(2) 0.64473(16) 0.0560(5) Uani 1 1 d . . . . .
H29A H 1.090977 1.068208 0.684824 0.067 Uiso 1 1 calc R U . . .
H29B H 1.065915 0.937219 0.579057 0.067 Uiso 1 1 calc R U . . .
C30 C 1.09292(17) 0.91014(19) 0.72082(15) 0.0452(4) Uani 1 1 d . . . . .
H30A H 1.107788 0.970513 0.797589 0.054 Uiso 1 1 calc R U . . .
H30B H 1.178686 0.893507 0.719869 0.054 Uiso 1 1 calc R U . . .
C31 C 1.00191(15) 0.78202(16) 0.69105(12) 0.0322(3) Uani 1 1 d . . . . .
H31 H 1.033773 0.757800 0.754242 0.039 Uiso 1 1 calc R U . . .
C32 C 1.00165(16) 0.67266(18) 0.58602(13) 0.0398(4) Uani 1 1 d . . . . .
H32A H 0.956288 0.589985 0.578305 0.048 Uiso 1 1 calc R U . . .
H32B H 1.093374 0.668589 0.595731 0.048 Uiso 1 1 calc R U . . .
C33 C 0.93528(18) 0.6868(2) 0.47797(14) 0.0456(4) Uani 1 1 d . . . . .
H33A H 0.998872 0.747205 0.472562 0.055 Uiso 1 1 calc R U . . .
H33B H 0.915393 0.602070 0.414582 0.055 Uiso 1 1 calc R U . . .
C34 C 0.80873(17) 0.73466(17) 0.46568(12) 0.0368(4) Uani 1 1 d . . . . .
H34A H 0.735247 0.660255 0.438533 0.044 Uiso 1 1 calc R U . . .
H34B H 0.792135 0.767173 0.408107 0.044 Uiso 1 1 calc R U . . .
C35 C 0.65427(16) 0.49364(16) 0.14354(12) 0.0331(3) Uani 1 1 d . . . . .
B1 B 0.85557(16) 0.80016(16) 0.67262(13) 0.0264(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
O3 S1 O2 116.38(9) . . ?
O3 S1 O1 115.08(9) . . ?
O2 S1 O1 114.07(8) . . ?
O3 S1 C35 103.36(8) . . ?
O2 S1 C35 102.87(7) . . ?
O1 S1 C35 102.42(8) . . ?
C1 N1 C5 119.00(12) . . ?
C1 N1 B1 128.45(12) . . ?
C5 N1 B1 112.51(12) . . ?
C10 N2 C6 118.30(13) . . ?
C10 N2 B1 129.18(12) . . ?
C6 N2 B1 112.51(11) . . ?
N1 C1 C2 121.75(14) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 118.91(14) . . ?
C1 C2 C11 118.75(14) . . ?
C3 C2 C11 122.33(14) . . ?
C4 C3 C2 119.34(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.81(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.11(14) . . ?
N1 C5 C6 110.02(12) . . ?
C4 C5 C6 127.86(14) . . ?
N2 C6 C7 122.78(14) . . ?
N2 C6 C5 109.95(12) . . ?
C7 C6 C5 127.27(13) . . ?
C6 C7 C8 118.83(14) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C9 119.28(15) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.01(14) . . ?
C10 C9 C19 119.50(14) . . ?
C8 C9 C19 121.45(15) . . ?
N2 C10 C9 121.77(14) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C2 179.39(18) . . ?
C11 C12 C13 178.78(17) . . ?
C14 C13 C18 119.70(15) . . ?
C14 C13 C12 120.43(14) . . ?
C18 C13 C12 119.86(15) . . ?
C15 C14 C13 119.49(16) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.43(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.14(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.43(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.79(16) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C9 175.51(17) . . ?
C19 C20 C21 177.68(19) . . ?
C22 C21 C26 119.32(15) . . ?
C22 C21 C20 121.11(15) . . ?
C26 C21 C20 119.55(15) . . ?
C23 C22 C21 119.76(17) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.81(18) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.64(16) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.51(17) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.95(16) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C34 111.72(14) . . ?
C28 C27 B1 109.37(12) . . ?
C34 C27 B1 109.56(13) . . ?
C28 C27 H27 108.7 . . ?
C34 C27 H27 108.7 . . ?
B1 C27 H27 108.7 . . ?
C27 C28 C29 115.08(15) . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 116.33(15) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 115.74(14) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 C30 111.54(14) . . ?
C32 C31 B1 109.62(12) . . ?
C30 C31 B1 109.71(13) . . ?
C32 C31 H31 108.6 . . ?
C30 C31 H31 108.6 . . ?
B1 C31 H31 108.6 . . ?
C31 C32 C33 114.52(14) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 116.15(13) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C27 115.83(13) . . ?
C33 C34 H34A 108.3 . . ?
C27 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
C27 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
F2 C35 F3 107.41(13) . . ?
F2 C35 F1 107.65(13) . . ?
F3 C35 F1 107.20(14) . . ?
F2 C35 S1 111.85(11) . . ?
F3 C35 S1 111.98(11) . . ?
F1 C35 S1 110.52(11) . . ?
C31 B1 N2 113.65(12) . . ?
C31 B1 C27 107.67(13) . . ?
N2 B1 C27 113.88(12) . . ?
C31 B1 N1 112.45(12) . . ?
N2 B1 N1 94.99(10) . . ?
C27 B1 N1 114.00(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 O3 1.4278(13) . ?
S1 O2 1.4358(12) . ?
S1 O1 1.4423(13) . ?
S1 C35 1.8235(17) . ?
F1 C35 1.3380(18) . ?
F2 C35 1.3276(17) . ?
F3 C35 1.3287(19) . ?
N1 C1 1.3453(18) . ?
N1 C5 1.3553(19) . ?
N1 B1 1.6168(19) . ?
N2 C10 1.3475(19) . ?
N2 C6 1.3632(18) . ?
N2 B1 1.607(2) . ?
C1 C2 1.390(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(2) . ?
C2 C11 1.429(2) . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.448(2) . ?
C6 C7 1.374(2) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(2) . ?
C9 C19 1.429(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.195(2) . ?
C12 C13 1.429(2) . ?
C13 C14 1.396(2) . ?
C13 C18 1.396(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.197(2) . ?
C20 C21 1.437(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.531(2) . ?
C27 C34 1.545(2) . ?
C27 B1 1.611(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.545(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(2) . ?
C31 B1 1.605(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.542(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.535(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 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 -0.9(2) . . . . ?
B1 N1 C1 C2 -178.27(13) . . . . ?
N1 C1 C2 C3 -1.5(2) . . . . ?
N1 C1 C2 C11 177.92(13) . . . . ?
C1 C2 C3 C4 2.5(2) . . . . ?
C11 C2 C3 C4 -176.86(14) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C1 N1 C5 C4 2.2(2) . . . . ?
B1 N1 C5 C4 -179.97(13) . . . . ?
C1 N1 C5 C6 -178.42(12) . . . . ?
B1 N1 C5 C6 -0.61(15) . . . . ?
C3 C4 C5 N1 -1.1(2) . . . . ?
C3 C4 C5 C6 179.62(13) . . . . ?
C10 N2 C6 C7 -0.1(2) . . . . ?
B1 N2 C6 C7 -178.75(13) . . . . ?
C10 N2 C6 C5 179.69(12) . . . . ?
B1 N2 C6 C5 1.05(15) . . . . ?
N1 C5 C6 N2 -0.27(16) . . . . ?
C4 C5 C6 N2 179.04(13) . . . . ?
N1 C5 C6 C7 179.52(14) . . . . ?
C4 C5 C6 C7 -1.2(2) . . . . ?
N2 C6 C7 C8 0.9(2) . . . . ?
C5 C6 C7 C8 -178.89(14) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C19 176.77(14) . . . . ?
C6 N2 C10 C9 -1.3(2) . . . . ?
B1 N2 C10 C9 177.04(14) . . . . ?
C8 C9 C10 N2 2.0(2) . . . . ?
C19 C9 C10 N2 -175.99(13) . . . . ?
C18 C13 C14 C15 -1.1(2) . . . . ?
C12 C13 C14 C15 179.68(15) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
C12 C13 C18 C17 -179.49(15) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C20 C21 C22 C23 -177.84(18) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
C20 C21 C26 C25 178.51(16) . . . . ?
C34 C27 C28 C29 -69.07(17) . . . . ?
B1 C27 C28 C29 52.39(19) . . . . ?
C27 C28 C29 C30 -40.3(2) . . . . ?
C28 C29 C30 C31 38.5(2) . . . . ?
C29 C30 C31 C32 72.56(19) . . . . ?
C29 C30 C31 B1 -49.10(19) . . . . ?
C30 C31 C32 C33 -69.07(18) . . . . ?
B1 C31 C32 C33 52.64(19) . . . . ?
C31 C32 C33 C34 -40.7(2) . . . . ?
C32 C33 C34 C27 39.5(2) . . . . ?
C28 C27 C34 C33 71.74(19) . . . . ?
B1 C27 C34 C33 -49.62(19) . . . . ?
O3 S1 C35 F2 62.32(13) . . . . ?
O2 S1 C35 F2 -176.17(11) . . . . ?
O1 S1 C35 F2 -57.57(13) . . . . ?
O3 S1 C35 F3 -58.31(13) . . . . ?
O2 S1 C35 F3 63.20(13) . . . . ?
O1 S1 C35 F3 -178.20(11) . . . . ?
O3 S1 C35 F1 -177.76(12) . . . . ?
O2 S1 C35 F1 -56.25(13) . . . . ?
O1 S1 C35 F1 62.35(12) . . . . ?
C32 C31 B1 N2 64.71(16) . . . . ?
C30 C31 B1 N2 -172.49(12) . . . . ?
C32 C31 B1 C27 -62.39(17) . . . . ?
C30 C31 B1 C27 60.41(15) . . . . ?
C32 C31 B1 N1 171.19(13) . . . . ?
C30 C31 B1 N1 -66.01(16) . . . . ?
C10 N2 B1 C31 -62.52(18) . . . . ?
C6 N2 B1 C31 115.94(13) . . . . ?
C10 N2 B1 C27 61.27(19) . . . . ?
C6 N2 B1 C27 -120.27(13) . . . . ?
C10 N2 B1 N1 -179.70(13) . . . . ?
C6 N2 B1 N1 -1.24(14) . . . . ?
C28 C27 B1 C31 -62.31(17) . . . . ?
C34 C27 B1 C31 60.45(16) . . . . ?
C28 C27 B1 N2 170.72(12) . . . . ?
C34 C27 B1 N2 -66.52(16) . . . . ?
C28 C27 B1 N1 63.19(17) . . . . ?
C34 C27 B1 N1 -174.05(12) . . . . ?
C1 N1 B1 C31 60.48(19) . . . . ?
C5 N1 B1 C31 -117.07(14) . . . . ?
C1 N1 B1 N2 178.62(13) . . . . ?
C5 N1 B1 N2 1.07(14) . . . . ?
C1 N1 B1 C27 -62.45(19) . . . . ?
C5 N1 B1 C27 120.00(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306781
