#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559177.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_1559177
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-, C1 H1 Cl3'
_chemical_formula_sum            'C32 H31 B Cl3 F3 N2 O3 S'
_chemical_formula_weight         697.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90.0000
_cell_angle_beta                 101.544(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.5487(3)
_cell_length_b                   15.4322(3)
_cell_length_c                   28.7510(6)
_cell_measurement_reflns_used    23931
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.95
_cell_volume                     6324.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.945
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2880.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.348
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0575P)²+8.1764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5829
_reflns_number_total             7236
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0pp00296h2.cif
_cod_data_source_block           dp4bpybbnotf
_cod_depositor_comments
'Adding full bibliography for 1559177--1559181.cif.'
_cod_original_cell_volume        6324.5(3)
_cod_database_code               1559177
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl1 Cl 0.47389(7) 0.12042(6) 0.46182(3) 0.0819(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54823(7) 0.29043(5) 0.45142(3) 0.0803(3) Uani 1 1 d . . . . .
Cl3 Cl 0.67183(7) 0.15383(7) 0.49229(3) 0.0847(3) Uani 1 1 d . . . . .
S1 S 0.67930(3) 0.05170(3) 0.34203(2) 0.02880(12) Uani 1 1 d . . . . .
F1 F 0.77326(11) 0.01877(11) 0.42780(5) 0.0597(4) Uani 1 1 d . . . . .
F2 F 0.73013(13) -0.09439(9) 0.38590(5) 0.0621(4) Uani 1 1 d . . . . .
F3 F 0.63036(11) -0.02122(10) 0.41578(5) 0.0564(4) Uani 1 1 d . . . . .
O1 O 0.65409(11) 0.13443(9) 0.35899(5) 0.0374(3) Uani 1 1 d . . . . .
O2 O 0.60403(12) 0.00591(10) 0.31221(6) 0.0456(4) Uani 1 1 d . . . . .
O3 O 0.76699(12) 0.05052(10) 0.32610(6) 0.0452(4) Uani 1 1 d . . . . .
N1 N 0.89398(10) 0.01414(10) 0.16435(5) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.88553(10) 0.16626(10) 0.17426(5) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.90259(14) -0.06982(13) 0.15322(6) 0.0311(4) Uani 1 1 d . . . . .
H1 H 0.913000 -0.083996 0.122537 0.037 Uiso 1 1 calc R U . . .
C2 C 0.89688(14) -0.13563(12) 0.18459(7) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.904542 -0.193891 0.175381 0.036 Uiso 1 1 calc R U . . .
C3 C 0.87989(12) -0.11833(11) 0.23009(6) 0.0245(3) Uani 1 1 d . . . . .
C4 C 0.86982(12) -0.03099(11) 0.24116(6) 0.0249(4) Uani 1 1 d . . . . .
H4 H 0.857098 -0.015237 0.271188 0.030 Uiso 1 1 calc R U . . .
C5 C 0.87842(12) 0.03212(11) 0.20837(6) 0.0229(3) Uani 1 1 d . . . . .
C6 C 0.87522(12) 0.12557(11) 0.21483(6) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.86679(12) 0.16934(11) 0.25565(6) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.859116 0.138179 0.283114 0.029 Uiso 1 1 calc R U . . .
C8 C 0.86964(12) 0.25990(11) 0.25623(6) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.87906(13) 0.30097(12) 0.21390(6) 0.0285(4) Uani 1 1 d . . . . .
H9 H 0.880108 0.362459 0.212543 0.034 Uiso 1 1 calc R U . . .
C10 C 0.88678(13) 0.25368(12) 0.17439(6) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.893196 0.283442 0.146295 0.035 Uiso 1 1 calc R U . . .
C11 C 0.87560(12) -0.18828(12) 0.26491(6) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.88759(15) -0.27476(13) 0.25339(7) 0.0352(4) Uani 1 1 d . . . . .
H12 H 0.895589 -0.289177 0.222321 0.042 Uiso 1 1 calc R U . . .
C13 C 0.88801(17) -0.33981(14) 0.28644(8) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.896402 -0.398375 0.277999 0.053 Uiso 1 1 calc R U . . .
C14 C 0.87622(16) -0.31989(14) 0.33183(8) 0.0426(5) Uani 1 1 d . . . . .
H14 H 0.876991 -0.364508 0.354665 0.051 Uiso 1 1 calc R U . . .
C15 C 0.86331(16) -0.23443(14) 0.34367(8) 0.0412(5) Uani 1 1 d . . . . .
H15 H 0.855000 -0.220496 0.374746 0.049 Uiso 1 1 calc R U . . .
C16 C 0.86242(15) -0.16921(13) 0.31064(7) 0.0344(4) Uani 1 1 d . . . . .
H16 H 0.852765 -0.110889 0.319103 0.041 Uiso 1 1 calc R U . . .
C17 C 0.86504(12) 0.30944(11) 0.29970(6) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.82126(13) 0.27473(12) 0.33449(6) 0.0279(4) Uani 1 1 d . . . . .
H18 H 0.792258 0.219399 0.329765 0.033 Uiso 1 1 calc R U . . .
C19 C 0.81974(14) 0.32027(13) 0.37584(7) 0.0329(4) Uani 1 1 d . . . . .
H19 H 0.788633 0.296639 0.399016 0.040 Uiso 1 1 calc R U . . .
C20 C 0.86359(15) 0.40040(14) 0.38350(7) 0.0369(5) Uani 1 1 d . . . . .
H20 H 0.863449 0.431119 0.412118 0.044 Uiso 1 1 calc R U . . .
C21 C 0.90756(15) 0.43543(13) 0.34930(8) 0.0366(4) Uani 1 1 d . . . . .
H21 H 0.937979 0.490050 0.354593 0.044 Uiso 1 1 calc R U . . .
C22 C 0.90725(14) 0.39095(12) 0.30739(7) 0.0314(4) Uani 1 1 d . . . . .
H22 H 0.935954 0.416068 0.283696 0.038 Uiso 1 1 calc R U . . .
C23 C 0.98347(13) 0.11354(14) 0.10836(6) 0.0314(4) Uani 1 1 d . . . . .
H23 H 1.041101 0.112815 0.134021 0.038 Uiso 1 1 calc R U . . .
C24 C 0.99011(15) 0.03937(15) 0.07321(7) 0.0384(5) Uani 1 1 d . . . . .
H24A H 1.042216 0.052169 0.056780 0.046 Uiso 1 1 calc R U . . .
H24B H 1.005957 -0.014862 0.091438 0.046 Uiso 1 1 calc R U . . .
C25 C 0.90039(16) 0.02424(15) 0.03563(7) 0.0403(5) Uani 1 1 d . . . . .
H25A H 0.904829 -0.033345 0.021066 0.048 Uiso 1 1 calc R U . . .
H25B H 0.897714 0.068183 0.010312 0.048 Uiso 1 1 calc R U . . .
C26 C 0.80811(15) 0.02821(14) 0.05394(7) 0.0355(4) Uani 1 1 d . . . . .
H26A H 0.799436 -0.027751 0.069348 0.043 Uiso 1 1 calc R U . . .
H26B H 0.755597 0.034757 0.026364 0.043 Uiso 1 1 calc R U . . .
C27 C 0.80179(13) 0.10195(13) 0.08952(6) 0.0283(4) Uani 1 1 d . . . . .
H27 H 0.744818 0.092303 0.103379 0.034 Uiso 1 1 calc R U . . .
C28 C 0.79428(14) 0.19175(14) 0.06600(7) 0.0353(4) Uani 1 1 d . . . . .
H28A H 0.741687 0.190722 0.038197 0.042 Uiso 1 1 calc R U . . .
H28B H 0.778412 0.234579 0.088798 0.042 Uiso 1 1 calc R U . . .
C29 C 0.88272(16) 0.22287(15) 0.04954(7) 0.0403(5) Uani 1 1 d . . . . .
H29A H 0.878231 0.286429 0.044981 0.048 Uiso 1 1 calc R U . . .
H29B H 0.883414 0.196511 0.018224 0.048 Uiso 1 1 calc R U . . .
C30 C 0.97682(14) 0.20230(15) 0.08300(7) 0.0374(5) Uani 1 1 d . . . . .
H30A H 0.989531 0.248189 0.107510 0.045 Uiso 1 1 calc R U . . .
H30B H 1.027086 0.205289 0.064382 0.045 Uiso 1 1 calc R U . . .
C31 C 0.70478(15) -0.01417(14) 0.39572(7) 0.0367(4) Uani 1 1 d . . . . .
C32 C 0.57059(19) 0.17883(16) 0.45068(8) 0.0483(6) Uani 1 1 d . . . . .
H32 H 0.580964 0.162763 0.418432 0.058 Uiso 1 1 calc R U . . .
B1 B 0.89316(14) 0.09941(13) 0.13196(7) 0.0252(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)
;
Cl Cl 0.1484 0.1585
;
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
O2 S1 O3 115.02(10) . . ?
O2 S1 O1 115.05(10) . . ?
O3 S1 O1 114.90(9) . . ?
O2 S1 C31 103.47(10) . . ?
O3 S1 C31 102.67(10) . . ?
O1 S1 C31 103.29(9) . . ?
C1 N1 C5 117.31(15) . . ?
C1 N1 B1 129.72(15) . . ?
C5 N1 B1 112.86(14) . . ?
C10 N2 C6 117.60(15) . . ?
C10 N2 B1 129.63(15) . . ?
C6 N2 B1 112.77(14) . . ?
N1 C1 C2 122.38(16) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 121.10(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 116.16(16) . . ?
C4 C3 C11 121.84(16) . . ?
C2 C3 C11 121.98(16) . . ?
C5 C4 C3 119.80(16) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.22(16) . . ?
N1 C5 C6 109.69(15) . . ?
C4 C5 C6 127.07(15) . . ?
N2 C6 C7 123.18(16) . . ?
N2 C6 C5 109.64(15) . . ?
C7 C6 C5 127.14(15) . . ?
C6 C7 C8 119.46(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 116.67(16) . . ?
C7 C8 C17 121.40(16) . . ?
C9 C8 C17 121.91(16) . . ?
C10 C9 C8 121.05(17) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C10 C9 122.03(16) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C12 C11 C16 118.18(17) . . ?
C12 C11 C3 120.83(17) . . ?
C16 C11 C3 120.95(17) . . ?
C13 C12 C11 121.04(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.47(19) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.59(19) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 118.75(16) . . ?
C18 C17 C8 120.78(16) . . ?
C22 C17 C8 120.43(16) . . ?
C19 C18 C17 120.55(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.15(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.84(18) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.13(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.54(18) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C30 110.78(15) . . ?
C24 C23 B1 109.82(16) . . ?
C30 C23 B1 109.85(16) . . ?
C24 C23 H23 108.8 . . ?
C30 C23 H23 108.8 . . ?
B1 C23 H23 108.8 . . ?
C25 C24 C23 114.69(17) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 115.48(16) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 115.31(17) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 112.42(15) . . ?
C28 C27 B1 109.25(15) . . ?
C26 C27 B1 109.47(15) . . ?
C28 C27 H27 108.5 . . ?
C26 C27 H27 108.5 . . ?
B1 C27 H27 108.5 . . ?
C29 C28 C27 115.34(17) . . ?
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 115.99(16) . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C23 116.17(16) . . ?
C29 C30 H30A 108.2 . . ?
C23 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C23 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
F1 C31 F3 107.19(17) . . ?
F1 C31 F2 107.65(18) . . ?
F3 C31 F2 107.38(18) . . ?
F1 C31 S1 112.02(15) . . ?
F3 C31 S1 111.58(15) . . ?
F2 C31 S1 110.79(14) . . ?
Cl3 C32 Cl1 111.06(14) . . ?
Cl3 C32 Cl2 110.00(14) . . ?
Cl1 C32 Cl2 110.19(15) . . ?
Cl3 C32 H32 108.5 . . ?
Cl1 C32 H32 108.5 . . ?
Cl2 C32 H32 108.5 . . ?
C23 B1 N1 116.24(15) . . ?
C23 B1 C27 107.22(14) . . ?
N1 B1 C27 111.49(15) . . ?
C23 B1 N2 114.57(15) . . ?
N1 B1 N2 94.60(12) . . ?
C27 B1 N2 112.53(15) . . ?
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
Cl1 C32 1.753(3) . ?
Cl2 C32 1.754(3) . ?
Cl3 C32 1.745(3) . ?
S1 O2 1.4345(16) . ?
S1 O3 1.4392(15) . ?
S1 O1 1.4400(14) . ?
S1 C31 1.823(2) . ?
F1 C31 1.317(3) . ?
F2 C31 1.338(3) . ?
F3 C31 1.329(2) . ?
N1 C1 1.347(2) . ?
N1 C5 1.358(2) . ?
N1 B1 1.611(2) . ?
N2 C10 1.349(2) . ?
N2 C6 1.359(2) . ?
N2 B1 1.615(2) . ?
C1 C2 1.372(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(2) . ?
C3 C11 1.482(2) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.456(2) . ?
C6 C7 1.381(2) . ?
C7 C8 1.398(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(2) . ?
C8 C17 1.478(2) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.543(3) . ?
C23 C30 1.546(3) . ?
C23 B1 1.610(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.536(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.538(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.545(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.536(3) . ?
C27 B1 1.615(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.541(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 H32 1.0000 . ?
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 -0.5(3) . . . . ?
B1 N1 C1 C2 -176.43(18) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C3 C11 -178.58(17) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C11 C3 C4 C5 177.15(16) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
B1 N1 C5 C4 175.58(16) . . . . ?
C1 N1 C5 C6 177.48(16) . . . . ?
B1 N1 C5 C6 -5.9(2) . . . . ?
C3 C4 C5 N1 1.9(3) . . . . ?
C3 C4 C5 C6 -176.36(16) . . . . ?
C10 N2 C6 C7 -0.5(3) . . . . ?
B1 N2 C6 C7 -179.68(16) . . . . ?
C10 N2 C6 C5 -178.25(15) . . . . ?
B1 N2 C6 C5 2.6(2) . . . . ?
N1 C5 C6 N2 2.1(2) . . . . ?
C4 C5 C6 N2 -179.47(17) . . . . ?
N1 C5 C6 C7 -175.56(17) . . . . ?
C4 C5 C6 C7 2.9(3) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 176.77(16) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C6 C7 C8 C17 -177.32(16) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C17 C8 C9 C10 177.51(17) . . . . ?
C6 N2 C10 C9 0.7(3) . . . . ?
B1 N2 C10 C9 179.74(17) . . . . ?
C8 C9 C10 N2 0.1(3) . . . . ?
C4 C3 C11 C12 -178.78(17) . . . . ?
C2 C3 C11 C12 -0.6(3) . . . . ?
C4 C3 C11 C16 -0.8(3) . . . . ?
C2 C3 C11 C16 177.36(18) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C3 C11 C12 C13 176.96(19) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C3 C11 C16 C15 -176.66(19) . . . . ?
C7 C8 C17 C18 -26.1(3) . . . . ?
C9 C8 C17 C18 155.25(17) . . . . ?
C7 C8 C17 C22 151.79(18) . . . . ?
C9 C8 C17 C22 -26.8(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
C8 C17 C18 C19 177.94(17) . . . . ?
C17 C18 C19 C20 -1.3(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 C17 -1.8(3) . . . . ?
C18 C17 C22 C21 1.6(3) . . . . ?
C8 C17 C22 C21 -176.39(18) . . . . ?
C30 C23 C24 C25 -68.7(2) . . . . ?
B1 C23 C24 C25 52.9(2) . . . . ?
C23 C24 C25 C26 -42.3(3) . . . . ?
C24 C25 C26 C27 42.0(3) . . . . ?
C25 C26 C27 C28 69.9(2) . . . . ?
C25 C26 C27 B1 -51.7(2) . . . . ?
C26 C27 C28 C29 -68.8(2) . . . . ?
B1 C27 C28 C29 52.9(2) . . . . ?
C27 C28 C29 C30 -39.8(3) . . . . ?
C28 C29 C30 C23 37.6(3) . . . . ?
C24 C23 C30 C29 72.8(2) . . . . ?
B1 C23 C30 C29 -48.7(2) . . . . ?
O2 S1 C31 F1 -179.80(15) . . . . ?
O3 S1 C31 F1 60.22(17) . . . . ?
O1 S1 C31 F1 -59.55(17) . . . . ?
O2 S1 C31 F3 -59.62(17) . . . . ?
O3 S1 C31 F3 -179.59(15) . . . . ?
O1 S1 C31 F3 60.64(17) . . . . ?
O2 S1 C31 F2 59.97(18) . . . . ?
O3 S1 C31 F2 -60.00(17) . . . . ?
O1 S1 C31 F2 -179.77(15) . . . . ?
C24 C23 B1 N1 63.9(2) . . . . ?
C30 C23 B1 N1 -174.05(15) . . . . ?
C24 C23 B1 C27 -61.6(2) . . . . ?
C30 C23 B1 C27 60.48(19) . . . . ?
C24 C23 B1 N2 172.76(15) . . . . ?
C30 C23 B1 N2 -65.16(19) . . . . ?
C1 N1 B1 C23 -57.1(2) . . . . ?
C5 N1 B1 C23 126.86(16) . . . . ?
C1 N1 B1 C27 66.2(2) . . . . ?
C5 N1 B1 C27 -109.86(17) . . . . ?
C1 N1 B1 N2 -177.38(18) . . . . ?
C5 N1 B1 N2 6.55(17) . . . . ?
C28 C27 B1 C23 -62.73(19) . . . . ?
C26 C27 B1 C23 60.77(19) . . . . ?
C28 C27 B1 N1 168.99(15) . . . . ?
C26 C27 B1 N1 -67.51(19) . . . . ?
C28 C27 B1 N2 64.12(19) . . . . ?
C26 C27 B1 N2 -172.38(15) . . . . ?
C10 N2 B1 C23 54.1(2) . . . . ?
C6 N2 B1 C23 -126.86(16) . . . . ?
C10 N2 B1 N1 175.71(17) . . . . ?
C6 N2 B1 N1 -5.23(17) . . . . ?
C10 N2 B1 C27 -68.7(2) . . . . ?
C6 N2 B1 C27 110.32(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306775
