#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128236.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_7128236
loop_
_publ_author_name
'Ma, Shi-Tang'
'Zhu, Xiao-Xiao'
'Xu, Jing-Yu'
'Li, Ying'
'Zhang, Xiao-Mei'
'Feng, Cheng-Tao'
'Yan, Yizhe'
_publ_section_title
;
 Iodide-promoted transformations of imidazopyridines into sulfur-bridged
 imidazopyridines or 1,2,4-thiadiazoles.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5338
_journal_page_last               5341
_journal_paper_doi               10.1039/d1cc01044a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C13 H9 N3 S'
_chemical_formula_sum            'C13 H9 N3 S'
_chemical_formula_weight         239.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.043(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8409(15)
_cell_length_b                   15.0587(15)
_cell_length_c                   12.4189(14)
_cell_measurement_reflns_used    6942
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.18
_cell_volume                     2307.9(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26063
_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         26.379
_diffrn_reflns_theta_min         2.134
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.9376.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+0.4895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3171
_reflns_number_total             4705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01044a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7128236.cif.'
_cod_database_code               7128236
_shelxl_version_number           2013-4
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 S1, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S2, N16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C12(H12), C5(H5), C14(H14), C7(H7), C8(H8),
 C6(H6), C19(H19), C23(H23), C28(H28), C25(H25), C20(H20), C27(H27), C26(H26),
 C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.69061(5) 0.36181(4) 0.15214(5) 0.0633(2) Uani 1 1 d . U . . .
N1 N 0.64809(14) 0.41668(11) 0.32620(14) 0.0484(4) Uani 1 1 d . . . . .
N2 N 0.87780(15) 0.28139(13) 0.31951(15) 0.0583(5) Uani 1 1 d . . . . .
N5 N 0.58110(15) 0.42345(13) 0.13338(15) 0.0586(5) Uani 1 1 d . U . . .
C4 C 0.81207(16) 0.32260(14) 0.36973(17) 0.0478(5) Uani 1 1 d . . . . .
C3 C 0.57118(17) 0.44626(14) 0.23248(17) 0.0478(5) Uani 1 1 d . U . . .
C1 C 0.71937(17) 0.36836(13) 0.29474(17) 0.0474(5) Uani 1 1 d . . . . .
C9 C 0.47914(16) 0.50030(14) 0.24432(18) 0.0477(5) Uani 1 1 d . . . . .
C10 C 0.39663(18) 0.52612(15) 0.15081(19) 0.0577(6) Uani 1 1 d . . . . .
H10 H 0.4002 0.5111 0.0793 0.069 Uiso 1 1 calc R . . . .
C11 C 0.30928(19) 0.57420(15) 0.1646(2) 0.0635(7) Uani 1 1 d . . . . .
H11 H 0.2543 0.5911 0.1020 0.076 Uiso 1 1 calc R . . . .
C13 C 0.3847(2) 0.57294(17) 0.3619(2) 0.0676(7) Uani 1 1 d . . . . .
H13 H 0.3808 0.5888 0.4331 0.081 Uiso 1 1 calc R . . . .
C12 C 0.30275(18) 0.59721(16) 0.2690(2) 0.0629(6) Uani 1 1 d . . . . .
H12 H 0.2434 0.6290 0.2773 0.076 Uiso 1 1 calc R . . . .
C5 C 0.8276(2) 0.32096(19) 0.48396(19) 0.0701(7) Uani 1 1 d . . . . .
H5 H 0.7807 0.3512 0.5163 0.084 Uiso 1 1 calc R . . . .
C14 C 0.47256(19) 0.52514(16) 0.34952(19) 0.0604(6) Uani 1 1 d . . . . .
H14 H 0.5278 0.5095 0.4126 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9822(2) 0.23127(17) 0.4994(2) 0.0695(7) Uani 1 1 d . . . . .
H7 H 1.0411 0.1989 0.5416 0.083 Uiso 1 1 calc R . . . .
C8 C 0.9616(2) 0.23750(17) 0.3850(2) 0.0676(7) Uani 1 1 d . . . . .
H8 H 1.0090 0.2094 0.3513 0.081 Uiso 1 1 calc R . . . .
C6 C 0.9140(2) 0.2737(2) 0.5495(2) 0.0786(8) Uani 1 1 d . . . . .
H6 H 0.9256 0.2707 0.6267 0.094 Uiso 1 1 calc R . . . .
S2 S 0.21460(5) 0.39674(5) 0.45987(5) 0.0706(2) Uani 1 1 d . U . . .
N3 N 0.13181(13) 0.40575(11) 0.25171(13) 0.0442(4) Uani 1 1 d . . . . .
N4 N 0.38047(15) 0.29449(13) 0.39212(15) 0.0599(5) Uani 1 1 d . . . . .
C18 C 0.30350(16) 0.32130(13) 0.30142(16) 0.0437(5) Uani 1 1 d . . . . .
N16 N 0.10123(16) 0.45384(15) 0.41690(15) 0.0664(6) Uani 1 1 d . U . . .
C19 C 0.30695(17) 0.30501(14) 0.19376(17) 0.0494(5) Uani 1 1 d . . . . .
H19 H 0.2513 0.3242 0.1330 0.059 Uiso 1 1 calc R . . . .
C17 C 0.06937(17) 0.45201(14) 0.30686(17) 0.0469(5) Uani 1 1 d . . . . .
C15 C 0.21505(16) 0.37185(14) 0.32582(16) 0.0456(5) Uani 1 1 d . . . . .
C24 C -0.02839(16) 0.49926(13) 0.24307(17) 0.0456(5) Uani 1 1 d . . . . .
C23 C -0.05633(17) 0.50209(14) 0.12735(17) 0.0494(5) Uani 1 1 d . . . . .
H23 H -0.0135 0.4726 0.0894 0.059 Uiso 1 1 calc R . . . .
C28 C -0.14676(18) 0.54795(15) 0.06738(19) 0.0559(6) Uani 1 1 d . . . . .
H28 H -0.1642 0.5499 -0.0104 0.067 Uiso 1 1 calc R . . . .
C25 C -0.09419(19) 0.54301(16) 0.29841(19) 0.0597(6) Uani 1 1 d . . . . .
H25 H -0.0771 0.5417 0.3762 0.072 Uiso 1 1 calc R . . . .
C20 C 0.39448(18) 0.25970(15) 0.17749(19) 0.0564(6) Uani 1 1 d . . . . .
H20 H 0.3989 0.2476 0.1055 0.068 Uiso 1 1 calc R . . . .
C27 C -0.21105(19) 0.59089(16) 0.1231(2) 0.0630(6) Uani 1 1 d . . . . .
H27 H -0.2723 0.6216 0.0829 0.076 Uiso 1 1 calc R . . . .
C26 C -0.1848(2) 0.58833(16) 0.2375(2) 0.0678(7) Uani 1 1 d . . . . .
H26 H -0.2286 0.6174 0.2748 0.081 Uiso 1 1 calc R . . . .
C21 C 0.47436(19) 0.23295(15) 0.2685(2) 0.0614(6) Uani 1 1 d . . . . .
H21 H 0.5348 0.2030 0.2598 0.074 Uiso 1 1 calc R . . . .
C22 C 0.4641(2) 0.25103(18) 0.3734(2) 0.0694(7) Uani 1 1 d . . . . .
H22 H 0.5187 0.2318 0.4351 0.083 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N5 S1 C1 92.61(10) . . ?
C1 N1 C3 108.96(18) . . ?
C8 N2 C4 117.0(2) . . ?
C3 N5 S1 108.31(15) . . ?
N2 C4 C1 115.46(19) . . ?
N2 C4 C5 122.9(2) . . ?
C5 C4 C1 121.6(2) . . ?
N1 C3 C9 120.12(18) . . ?
N5 C3 N1 118.27(19) . . ?
N5 C3 C9 121.60(19) . . ?
N1 C1 S1 111.85(16) . . ?
N1 C1 C4 125.69(19) . . ?
C4 C1 S1 122.44(16) . . ?
C10 C9 C3 121.1(2) . . ?
C14 C9 C3 120.19(19) . . ?
C14 C9 C10 118.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(2) . . ?
C13 C14 H14 119.7 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.4(2) . . ?
N2 C8 C7 123.9(2) . . ?
N2 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
N16 S2 C15 92.27(10) . . ?
C15 N3 C17 108.81(17) . . ?
C22 N4 C18 116.41(19) . . ?
N4 C18 C19 123.41(19) . . ?
N4 C18 C15 114.60(18) . . ?
C19 C18 C15 121.97(18) . . ?
C17 N16 S2 108.61(15) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(2) . . ?
C20 C19 H19 120.7 . . ?
N3 C17 C24 120.28(17) . . ?
N16 C17 N3 118.08(18) . . ?
N16 C17 C24 121.63(18) . . ?
N3 C15 S2 112.24(15) . . ?
N3 C15 C18 125.93(18) . . ?
C18 C15 S2 121.78(15) . . ?
C23 C24 C17 120.86(18) . . ?
C23 C24 C25 118.67(19) . . ?
C25 C24 C17 120.47(19) . . ?
C24 C23 H23 119.5 . . ?
C28 C23 C24 121.0(2) . . ?
C28 C23 H23 119.5 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.8(2) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
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 N5 1.6468(19) . ?
S1 C1 1.709(2) . ?
N1 C3 1.376(3) . ?
N1 C1 1.310(3) . ?
N2 C4 1.333(3) . ?
N2 C8 1.331(3) . ?
N5 C3 1.317(3) . ?
C4 C1 1.465(3) . ?
C4 C5 1.377(3) . ?
C3 C9 1.475(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(3) . ?
C13 C14 1.382(3) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C14 H14 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.375(3) . ?
C7 C6 1.365(4) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
S2 N16 1.647(2) . ?
S2 C15 1.708(2) . ?
N3 C17 1.379(2) . ?
N3 C15 1.306(2) . ?
N4 C18 1.339(3) . ?
N4 C22 1.331(3) . ?
C18 C19 1.372(3) . ?
C18 C15 1.467(3) . ?
N16 C17 1.314(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C17 C24 1.470(3) . ?
C24 C23 1.382(3) . ?
C24 C25 1.393(3) . ?
C23 H23 0.9300 . ?
C23 C28 1.379(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.368(3) . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.373(3) . ?
C22 H22 0.9300 . ?
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
S1 N5 C3 N1 0.0(2) . . . . ?
S1 N5 C3 C9 -178.60(16) . . . . ?
N1 C3 C9 C10 -175.80(19) . . . . ?
N1 C3 C9 C14 3.2(3) . . . . ?
N2 C4 C1 S1 5.3(3) . . . . ?
N2 C4 C1 N1 -176.2(2) . . . . ?
N2 C4 C5 C6 -0.9(4) . . . . ?
N5 S1 C1 N1 -0.57(17) . . . . ?
N5 S1 C1 C4 178.08(18) . . . . ?
N5 C3 C9 C10 2.7(3) . . . . ?
N5 C3 C9 C14 -178.3(2) . . . . ?
C4 N2 C8 C7 1.2(4) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C3 N1 C1 S1 0.6(2) . . . . ?
C3 N1 C1 C4 -177.98(19) . . . . ?
C3 C9 C10 C11 177.7(2) . . . . ?
C3 C9 C14 C13 -177.6(2) . . . . ?
C1 S1 N5 C3 0.33(17) . . . . ?
C1 N1 C3 N5 -0.4(3) . . . . ?
C1 N1 C3 C9 178.19(18) . . . . ?
C1 C4 C5 C6 177.4(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C12 C13 C14 C9 -0.6(4) . . . . ?
C5 C4 C1 S1 -173.1(2) . . . . ?
C5 C4 C1 N1 5.3(3) . . . . ?
C14 C9 C10 C11 -1.2(3) . . . . ?
C14 C13 C12 C11 -0.4(4) . . . . ?
C8 N2 C4 C1 -178.6(2) . . . . ?
C8 N2 C4 C5 -0.2(3) . . . . ?
C8 C7 C6 C5 0.0(4) . . . . ?
C6 C7 C8 N2 -1.1(4) . . . . ?
S2 N16 C17 N3 0.3(3) . . . . ?
S2 N16 C17 C24 -178.34(16) . . . . ?
N3 C17 C24 C23 -3.4(3) . . . . ?
N3 C17 C24 C25 177.3(2) . . . . ?
N4 C18 C19 C20 -0.8(3) . . . . ?
N4 C18 C15 S2 2.1(3) . . . . ?
N4 C18 C15 N3 179.14(19) . . . . ?
C18 N4 C22 C21 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
N16 S2 C15 N3 -0.12(17) . . . . ?
N16 S2 C15 C18 177.33(18) . . . . ?
N16 C17 C24 C23 175.2(2) . . . . ?
N16 C17 C24 C25 -4.1(3) . . . . ?
C19 C18 C15 S2 -176.64(16) . . . . ?
C19 C18 C15 N3 0.4(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C17 N3 C15 S2 0.3(2) . . . . ?
C17 N3 C15 C18 -177.06(19) . . . . ?
C17 C24 C23 C28 -178.62(19) . . . . ?
C17 C24 C25 C26 179.0(2) . . . . ?
C15 S2 N16 C17 -0.07(18) . . . . ?
C15 N3 C17 N16 -0.3(3) . . . . ?
C15 N3 C17 C24 178.28(18) . . . . ?
C15 C18 C19 C20 177.79(19) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C23 C28 C27 C26 0.3(4) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C25 C24 C23 C28 0.7(3) . . . . ?
C20 C21 C22 N4 -0.8(4) . . . . ?
C22 N4 C18 C19 0.9(3) . . . . ?
C22 N4 C18 C15 -177.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352712
