#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/82/4518223.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_4518223
loop_
_publ_author_name
'Basri, Rabia'
'Khalid, Muhammad'
'Shafiq, Zahid'
'Tahir, Muhammad Suleman'
'Khan, Muhammad Usman'
'Tahir, Muhammad Nawaz'
'Naseer, Muhammad Moazzam'
'Braga, Ataualpa Albert Carmo'
_publ_section_title
;
 Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT,
 Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.
;
_journal_issue                   46
_journal_name_full               'ACS omega'
_journal_page_first              30176
_journal_page_last               30188
_journal_paper_doi               10.1021/acsomega.0c04653
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C26 H23 N3 O3 S'
_chemical_formula_moiety         'C26 H23 N3 O3 S'
_chemical_formula_sum            'C26 H23 N3 O3 S'
_chemical_formula_weight         457.53
_chemical_name_systematic
;
(2E)-N-(2,4-dimethylphenyl)-2-({2-[(2-oxo-2H-1-benzopyran-3-yl)methoxy]phenyl}
methylidene)hydrazine-1-carbothioamide
;
_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_creation_method           SHELXL-2018/3
_cell_angle_alpha                88.841(6)
_cell_angle_beta                 89.295(6)
_cell_angle_gamma                71.562(6)
_cell_formula_units_Z            2
_cell_length_a                   8.2958(13)
_cell_length_b                   11.681(3)
_cell_length_c                   12.753(3)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.588
_cell_volume                     1172.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.11
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15784
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.588
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0506
_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)+(0.0842P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                3254
_reflns_number_total             4588
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ao0c04653_si_003.cif
_cod_data_source_block           RB3BZUN
_cod_depositor_comments
'Adding full bibliography for 4518223--4518224.cif.'
_cod_database_code               4518223
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.73548(7) 0.42097(5) -0.09070(5) 0.0479(2) Uani 1 1 d . . . . .
O1 O 0.3068(2) 1.00913(17) 0.43210(12) 0.0567(5) Uani 1 1 d . . . . .
O2 O 0.2788(2) 1.13856(18) 0.30046(14) 0.0679(5) Uani 1 1 d . . . . .
O3 O 0.1791(2) 0.98827(14) 0.11075(12) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.5105(2) 0.76974(15) -0.08373(14) 0.0389(4) Uani 1 1 d . . . . .
N2 N 0.5566(2) 0.64817(15) -0.06017(14) 0.0458(5) Uani 1 1 d . . . . .
H2A H 0.498831 0.621542 -0.014936 0.055 Uiso 1 1 calc R U . . .
N3 N 0.7842(2) 0.62150(16) -0.16913(14) 0.0433(5) Uani 1 1 d . . . . .
H3A H 0.748014 0.698482 -0.178796 0.052 Uiso 1 1 calc R U . . .
C1 C 0.2625(3) 0.9195(2) 0.48470(17) 0.0456(6) Uani 1 1 d . . . . .
C2 C 0.3417(3) 0.8786(3) 0.5787(2) 0.0647(8) Uani 1 1 d . . . . .
H2 H 0.423573 0.909826 0.604056 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2976(4) 0.7904(3) 0.6348(2) 0.0729(9) Uani 1 1 d . . . . .
H3 H 0.351098 0.761349 0.698022 0.088 Uiso 1 1 calc R U . . .
C4 C 0.1757(4) 0.7452(3) 0.5979(3) 0.0764(9) Uani 1 1 d . . . . .
H4 H 0.145369 0.686861 0.636771 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0984(4) 0.7861(2) 0.5040(2) 0.0670(8) Uani 1 1 d . . . . .
H5 H 0.015218 0.755520 0.479885 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1426(3) 0.8733(2) 0.44352(18) 0.0457(6) Uani 1 1 d . . . . .
C7 C 0.0719(3) 0.9190(2) 0.34283(19) 0.0499(6) Uani 1 1 d . . . . .
H7 H -0.007333 0.888257 0.313133 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1172(3) 1.0044(2) 0.29125(17) 0.0432(5) Uani 1 1 d . . . . .
C9 C 0.2360(3) 1.0567(2) 0.33758(18) 0.0462(6) Uani 1 1 d . . . . .
C10 C 0.0528(3) 1.0530(3) 0.18454(18) 0.0561(7) Uani 1 1 d . . . . .
H10A H -0.055032 1.040254 0.171135 0.067 Uiso 1 1 calc R U . . .
H10B H 0.037153 1.138762 0.179416 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2035(3) 1.04170(18) 0.01841(16) 0.0362(5) Uani 1 1 d . . . . .
C12 C 0.1197(3) 1.1607(2) -0.01172(19) 0.0488(6) Uani 1 1 d . . . . .
H12 H 0.033811 1.209153 0.030403 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1641(3) 1.2066(2) -0.1039(2) 0.0568(7) Uani 1 1 d . . . . .
H13 H 0.108875 1.286499 -0.123195 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2894(3) 1.1355(2) -0.1677(2) 0.0565(7) Uani 1 1 d . . . . .
H14 H 0.320758 1.168150 -0.228780 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3683(3) 1.0160(2) -0.14130(18) 0.0438(5) Uani 1 1 d . . . . .
H15 H 0.451355 0.967843 -0.185343 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3244(2) 0.96687(18) -0.04889(16) 0.0338(5) Uani 1 1 d . . . . .
C17 C 0.3963(3) 0.83770(18) -0.02447(16) 0.0370(5) Uani 1 1 d . . . . .
H17 H 0.358648 0.805081 0.034424 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6925(3) 0.57072(18) -0.10804(16) 0.0381(5) Uani 1 1 d . . . . .
C19 C 0.9403(3) 0.55363(18) -0.21942(17) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.9375(3) 0.5021(2) -0.31572(18) 0.0480(6) Uani 1 1 d . . . . .
C21 C 1.0930(3) 0.4376(2) -0.3603(2) 0.0569(7) Uani 1 1 d . . . . .
H21 H 1.093478 0.401408 -0.424631 0.068 Uiso 1 1 calc R U . . .
C22 C 1.2472(3) 0.4251(2) -0.3126(2) 0.0533(7) Uani 1 1 d . . . . .
C23 C 1.2445(3) 0.4788(2) -0.2177(2) 0.0551(7) Uani 1 1 d . . . . .
H23 H 1.346208 0.472449 -0.184548 0.066 Uiso 1 1 calc R U . . .
C24 C 1.0916(3) 0.5424(2) -0.17066(19) 0.0498(6) Uani 1 1 d . . . . .
H24 H 1.091425 0.577670 -0.105896 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7708(3) 0.5158(3) -0.3686(2) 0.0849(11) Uani 1 1 d . . . . .
H25A H 0.703797 0.480203 -0.324840 0.127 Uiso 1 1 calc R U . . .
H25B H 0.791799 0.476021 -0.434820 0.127 Uiso 1 1 calc R U . . .
H25C H 0.710493 0.599965 -0.379665 0.127 Uiso 1 1 calc R U . . .
C26 C 1.4147(4) 0.3539(3) -0.3648(3) 0.0835(10) Uani 1 1 d . . . . .
H26A H 1.396530 0.293052 -0.408286 0.125 Uiso 1 1 calc R U . . .
H26B H 1.496675 0.316262 -0.311841 0.125 Uiso 1 1 calc R U . . .
H26C H 1.456212 0.407652 -0.407054 0.125 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C1 O1 C9 122.33(18) . . ?
C11 O3 C10 120.57(18) . . ?
C17 N1 N2 115.56(17) . . ?
C18 N2 N1 120.03(17) . . ?
C18 N2 H2A 120.0 . . ?
N1 N2 H2A 120.0 . . ?
C18 N3 C19 123.19(17) . . ?
C18 N3 H3A 118.4 . . ?
C19 N3 H3A 118.4 . . ?
O1 C1 C2 117.3(2) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 122.1(2) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.2(2) . . ?
C1 C6 C7 117.8(2) . . ?
C5 C6 C7 125.0(2) . . ?
C8 C7 C6 121.5(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.3(2) . . ?
C7 C8 C10 124.1(2) . . ?
C9 C8 C10 115.6(2) . . ?
O2 C9 O1 116.8(2) . . ?
O2 C9 C8 125.8(2) . . ?
O1 C9 C8 117.4(2) . . ?
O3 C10 C8 106.36(18) . . ?
O3 C10 H10A 110.5 . . ?
C8 C10 H10A 110.5 . . ?
O3 C10 H10B 110.5 . . ?
C8 C10 H10B 110.5 . . ?
H10A C10 H10B 108.6 . . ?
O3 C11 C12 125.50(19) . . ?
O3 C11 C16 114.86(18) . . ?
C12 C11 C16 119.6(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 119.06(19) . . ?
C15 C16 C17 120.89(19) . . ?
C11 C16 C17 119.97(18) . . ?
N1 C17 C16 120.25(18) . . ?
N1 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 N2 115.62(18) . . ?
N3 C18 S1 124.19(16) . . ?
N2 C18 S1 120.19(16) . . ?
C24 C19 C20 120.9(2) . . ?
C24 C19 N3 118.8(2) . . ?
C20 C19 N3 120.3(2) . . ?
C19 C20 C21 117.5(2) . . ?
C19 C20 C25 120.3(2) . . ?
C21 C20 C25 122.2(2) . . ?
C22 C21 C20 122.7(2) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C26 121.2(3) . . ?
C21 C22 C26 120.8(3) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 C18 1.682(2) . ?
O1 C1 1.375(3) . ?
O1 C9 1.375(3) . ?
O2 C9 1.207(3) . ?
O3 C11 1.364(3) . ?
O3 C10 1.435(3) . ?
N1 C17 1.277(2) . ?
N1 N2 1.377(2) . ?
N2 C18 1.350(3) . ?
N2 H2A 0.8600 . ?
N3 C18 1.338(3) . ?
N3 C19 1.438(3) . ?
N3 H3A 0.8600 . ?
C1 C2 1.377(3) . ?
C1 C6 1.385(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(3) . ?
C7 C8 1.332(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.451(3) . ?
C8 C10 1.501(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.392(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.465(3) . ?
C17 H17 0.9300 . ?
C19 C24 1.375(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.507(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(4) . ?
C22 C26 1.528(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A S1 0.86 2.52 3.3595(19) 164.9 2_665 yes
N3 H3A O2 0.86 2.39 3.137(3) 145.8 2_675 yes
C2 H2 O2 0.93 2.66 3.468(3) 146.1 2_676 yes
C24 H24 S1 0.93 2.91 3.730(3) 148.2 2_765 yes
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
C17 N1 N2 C18 -170.5(2) . . . . ?
C9 O1 C1 C2 179.9(2) . . . . ?
C9 O1 C1 C6 0.0(3) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
O1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C5 2.9(4) . . . . ?
O1 C1 C6 C7 2.3(3) . . . . ?
C2 C1 C6 C7 -177.7(2) . . . . ?
C4 C5 C6 C1 -2.5(4) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
C1 C6 C7 C8 -1.1(4) . . . . ?
C5 C6 C7 C8 178.2(2) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C6 C7 C8 C10 177.9(2) . . . . ?
C1 O1 C9 O2 176.9(2) . . . . ?
C1 O1 C9 C8 -3.2(3) . . . . ?
C7 C8 C9 O2 -175.9(2) . . . . ?
C10 C8 C9 O2 4.1(4) . . . . ?
C7 C8 C9 O1 4.3(3) . . . . ?
C10 C8 C9 O1 -175.73(19) . . . . ?
C11 O3 C10 C8 -149.6(2) . . . . ?
C7 C8 C10 O3 -96.7(3) . . . . ?
C9 C8 C10 O3 83.3(3) . . . . ?
C10 O3 C11 C12 3.3(3) . . . . ?
C10 O3 C11 C16 -176.87(19) . . . . ?
O3 C11 C12 C13 175.4(2) . . . . ?
C16 C11 C12 C13 -4.4(4) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C11 -2.3(3) . . . . ?
C14 C15 C16 C17 174.6(2) . . . . ?
O3 C11 C16 C15 -174.77(19) . . . . ?
C12 C11 C16 C15 5.1(3) . . . . ?
O3 C11 C16 C17 8.3(3) . . . . ?
C12 C11 C16 C17 -171.78(19) . . . . ?
N2 N1 C17 C16 -173.45(18) . . . . ?
C15 C16 C17 N1 5.4(3) . . . . ?
C11 C16 C17 N1 -177.76(19) . . . . ?
C19 N3 C18 N2 174.9(2) . . . . ?
C19 N3 C18 S1 -6.1(3) . . . . ?
N1 N2 C18 N3 6.4(3) . . . . ?
N1 N2 C18 S1 -172.59(16) . . . . ?
C18 N3 C19 C24 -94.9(3) . . . . ?
C18 N3 C19 C20 85.9(3) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
N3 C19 C20 C21 179.9(2) . . . . ?
C24 C19 C20 C25 -179.6(2) . . . . ?
N3 C19 C20 C25 -0.4(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C25 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C20 C21 C22 C26 -179.7(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C26 C22 C23 C24 -179.5(2) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
N3 C19 C24 C23 -179.2(2) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346863
