#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/68/2226812.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226812
loop_
_publ_author_name
'Aridoss, G.'
'Sundaramoorthy, S.'
'Velmurugan, D.'
'Park, K. S.'
'Jeong, Y. T.'
_publ_section_title
;
 Ethyl
 4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-3-carboxylate
;
_journal_coeditor_code           CI5116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1982
_journal_paper_doi               10.1107/S1600536810026413
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H30 N2 O4 S'
_chemical_formula_moiety         'C26 H30 N2 O4 S'
_chemical_formula_sum            'C26 H30 N2 O4 S'
_chemical_formula_weight         466.58
_chemical_name_systematic
;
Ethyl
4-hydroxy-2,6-diphenyl-1-(2-thiomorpholinoacetyl)-1,2,5,6-tetrahydropyridine-
3-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.575(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9561(6)
_cell_length_b                   9.5665(6)
_cell_length_c                   22.9011(12)
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      1.78
_cell_volume                     2395.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1095P)²+1.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                3669
_reflns_number_total             5677
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226812
_cod_database_fobs_code          2226812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4059(2) 0.1850(2) -0.01465(10) 0.0453(5) Uani d . 1 . .
H H1 0.4343 0.1666 0.0260 0.054 Uiso calc R 1 . .
C C2 0.5190(2) 0.2068(3) -0.04884(11) 0.0513(6) Uani d . 1 . .
H H2A 0.5772 0.2644 -0.0260 0.062 Uiso calc R 1 . .
H H2B 0.5573 0.1171 -0.0552 0.062 Uiso calc R 1 . .
C C3 0.4893(2) 0.2748(3) -0.10615(10) 0.0490(6) Uani d . 1 . .
C C4 0.3873(2) 0.3516(3) -0.11724(10) 0.0478(6) Uani d . 1 . .
C C5 0.2932(2) 0.3731(2) -0.07271(10) 0.0444(5) Uani d . 1 . .
H H5 0.2859 0.4745 -0.0678 0.053 Uiso calc R 1 . .
C C6 0.1649(2) 0.3208(3) -0.09247(10) 0.0459(5) Uani d . 1 . .
C C7 0.1448(2) 0.2216(3) -0.13558(11) 0.0532(6) Uani d . 1 . .
H H7 0.2113 0.1804 -0.1522 0.064 Uiso calc R 1 . .
C C8 0.0270(3) 0.1820(4) -0.15461(14) 0.0680(8) Uani d . 1 . .
H H8 0.0150 0.1150 -0.1838 0.082 Uiso calc R 1 . .
C C9 -0.0707(3) 0.2415(4) -0.13036(17) 0.0796(10) Uani d . 1 . .
H H9 -0.1497 0.2155 -0.1432 0.095 Uiso calc R 1 . .
C C10 -0.0529(3) 0.3394(4) -0.08723(18) 0.0805(10) Uani d . 1 . .
H H10 -0.1198 0.3792 -0.0705 0.097 Uiso calc R 1 . .
C C11 0.0651(3) 0.3799(3) -0.06812(14) 0.0634(7) Uani d . 1 . .
H H11 0.0766 0.4470 -0.0389 0.076 Uiso calc R 1 . .
C C12 0.3253(2) 0.0626(2) -0.03482(10) 0.0440(5) Uani d . 1 . .
C C13 0.3550(2) -0.0269(3) -0.07933(11) 0.0544(6) Uani d . 1 . .
H H13 0.4231 -0.0085 -0.1004 0.065 Uiso calc R 1 . .
C C14 0.2841(3) -0.1436(3) -0.09264(15) 0.0699(8) Uani d . 1 . .
H H14 0.3051 -0.2032 -0.1225 0.084 Uiso calc R 1 . .
C C15 0.1833(3) -0.1722(3) -0.06235(16) 0.0722(9) Uani d . 1 . .
H H15 0.1365 -0.2514 -0.0713 0.087 Uiso calc R 1 . .
C C16 0.1517(3) -0.0838(3) -0.01875(15) 0.0698(8) Uani d . 1 . .
H H16 0.0827 -0.1023 0.0017 0.084 Uiso calc R 1 . .
C C17 0.2222(2) 0.0330(3) -0.00502(12) 0.0563(6) Uani d . 1 . .
H H17 0.2000 0.0926 0.0246 0.068 Uiso calc R 1 . .
C C18 0.3700(2) 0.4250(3) -0.17259(12) 0.0608(7) Uani d . 1 . .
C C19 0.2455(3) 0.5885(5) -0.22699(16) 0.0963(13) Uani d D 1 . .
H H19A 0.3047 0.5682 -0.2556 0.116 Uiso calc R 1 . .
H H19B 0.2436 0.6888 -0.2209 0.116 Uiso calc R 1 . .
C C20 0.1253(5) 0.5390(10) -0.2479(3) 0.210(4) Uani d D 1 . .
H H20A 0.1195 0.4404 -0.2409 0.315 Uiso calc R 1 . .
H H20B 0.1132 0.5568 -0.2891 0.315 Uiso calc R 1 . .
H H20C 0.0638 0.5871 -0.2276 0.315 Uiso calc R 1 . .
C C21 0.3374(2) 0.4067(3) 0.03114(11) 0.0508(6) Uani d . 1 . .
C C22 0.3935(3) 0.3617(3) 0.09078(11) 0.0566(6) Uani d . 1 . .
H H22A 0.4770 0.3320 0.0863 0.068 Uiso calc R 1 . .
H H22B 0.3963 0.4421 0.1167 0.068 Uiso calc R 1 . .
C C23 0.2018(3) 0.2891(4) 0.12692(14) 0.0677(8) Uani d . 1 . .
H H23A 0.1630 0.3190 0.0898 0.081 Uiso calc R 1 . .
H H23B 0.2017 0.3677 0.1536 0.081 Uiso calc R 1 . .
C C24 0.1283(3) 0.1705(5) 0.15118(15) 0.0811(10) Uani d . 1 . .
H H24A 0.1292 0.0915 0.1246 0.097 Uiso calc R 1 . .
H H24B 0.0440 0.2003 0.1531 0.097 Uiso calc R 1 . .
C C25 0.3410(3) 0.0918(5) 0.20431(15) 0.0880(11) Uani d . 1 . .
H H25A 0.3909 0.0721 0.2398 0.106 Uiso calc R 1 . .
H H25B 0.3453 0.0113 0.1788 0.106 Uiso calc R 1 . .
C C26 0.3931(3) 0.2171(4) 0.17450(11) 0.0661(8) Uani d . 1 . .
H H26A 0.3891 0.2977 0.2000 0.079 Uiso calc R 1 . .
H H26B 0.4785 0.1996 0.1682 0.079 Uiso calc R 1 . .
N N1 0.33686(18) 0.3177(2) -0.01508(8) 0.0449(5) Uani d . 1 . .
N N2 0.32827(18) 0.2491(2) 0.11832(8) 0.0508(5) Uani d . 1 . .
O O1 0.57597(16) 0.2550(2) -0.14448(8) 0.0655(5) Uani d . 1 . .
H H1A 0.5564 0.2960 -0.1751 0.098 Uiso calc R 1 . .
O O2 0.4311(2) 0.4081(3) -0.21421(9) 0.0931(8) Uani d . 1 . .
O O3 0.27914(19) 0.5182(2) -0.17266(9) 0.0733(6) Uani d . 1 . .
O O4 0.2948(2) 0.5239(2) 0.02621(9) 0.0703(6) Uani d . 1 . .
S S1 0.18591(8) 0.11578(13) 0.22245(4) 0.0894(4) Uani d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 108.19(19) ?
N1 C1 C12 . . 111.88(19) ?
C2 C1 C12 . . 115.2(2) ?
N1 C1 H1 . . 107.1 ?
C2 C1 H1 . . 107.1 ?
C12 C1 H1 . . 107.1 ?
C3 C2 C1 . . 111.97(19) ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
O1 C3 C4 . . 124.3(2) ?
O1 C3 C2 . . 113.0(2) ?
C4 C3 C2 . . 122.7(2) ?
C3 C4 C18 . . 119.3(2) ?
C3 C4 C5 . . 122.7(2) ?
C18 C4 C5 . . 117.8(2) ?
N1 C5 C4 . . 111.03(18) ?
N1 C5 C6 . . 112.77(18) ?
C4 C5 C6 . . 114.10(19) ?
N1 C5 H5 . . 106.1 ?
C4 C5 H5 . . 106.1 ?
C6 C5 H5 . . 106.1 ?
C7 C6 C11 . . 118.5(2) ?
C7 C6 C5 . . 122.6(2) ?
C11 C6 C5 . . 118.8(2) ?
C6 C7 C8 . . 121.1(3) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C9 C8 C7 . . 119.8(3) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C10 . . 120.0(3) ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.4(3) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C6 C11 C10 . . 120.1(3) ?
C6 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C13 C12 C17 . . 118.2(2) ?
C13 C12 C1 . . 122.8(2) ?
C17 C12 C1 . . 118.9(2) ?
C14 C13 C12 . . 120.4(3) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C15 C14 C13 . . 120.7(3) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 119.7(3) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C15 C16 C17 . . 120.1(3) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C16 C17 C12 . . 120.9(3) ?
C16 C17 H17 . . 119.5 ?
C12 C17 H17 . . 119.5 ?
O2 C18 O3 . . 122.5(3) ?
O2 C18 C4 . . 125.1(3) ?
O3 C18 C4 . . 112.4(2) ?
O3 C19 C20 . . 108.1(3) ?
O3 C19 H19A . . 110.1 ?
C20 C19 H19A . . 110.1 ?
O3 C19 H19B . . 110.1 ?
C20 C19 H19B . . 110.1 ?
H19A C19 H19B . . 108.4 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O4 C21 N1 . . 121.5(2) ?
O4 C21 C22 . . 118.3(2) ?
N1 C21 C22 . . 120.2(2) ?
N2 C22 C21 . . 114.6(2) ?
N2 C22 H22A . . 108.6 ?
C21 C22 H22A . . 108.6 ?
N2 C22 H22B . . 108.6 ?
C21 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
N2 C23 C24 . . 112.5(3) ?
N2 C23 H23A . . 109.1 ?
C24 C23 H23A . . 109.1 ?
N2 C23 H23B . . 109.1 ?
C24 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.8 ?
C23 C24 S1 . . 112.8(2) ?
C23 C24 H24A . . 109.0 ?
S1 C24 H24A . . 109.0 ?
C23 C24 H24B . . 109.0 ?
S1 C24 H24B . . 109.0 ?
H24A C24 H24B . . 107.8 ?
C26 C25 S1 . . 113.3(3) ?
C26 C25 H25A . . 108.9 ?
S1 C25 H25A . . 108.9 ?
C26 C25 H25B . . 108.9 ?
S1 C25 H25B . . 108.9 ?
H25A C25 H25B . . 107.7 ?
N2 C26 C25 . . 112.8(3) ?
N2 C26 H26A . . 109.0 ?
C25 C26 H26A . . 109.0 ?
N2 C26 H26B . . 109.0 ?
C25 C26 H26B . . 109.0 ?
H26A C26 H26B . . 107.8 ?
C21 N1 C5 . . 117.2(2) ?
C21 N1 C1 . . 123.8(2) ?
C5 N1 C1 . . 116.92(18) ?
C22 N2 C23 . . 111.0(2) ?
C22 N2 C26 . . 108.1(2) ?
C23 N2 C26 . . 110.4(2) ?
C3 O1 H1A . . 109.5 ?
C18 O3 C19 . . 117.6(3) ?
C25 S1 C24 . . 96.42(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.477(3) ?
C1 C2 . 1.521(3) ?
C1 C12 . 1.521(3) ?
C1 H1 . 0.98 ?
C2 C3 . 1.483(3) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 O1 . 1.346(3) ?
C3 C4 . 1.348(3) ?
C4 C18 . 1.451(3) ?
C4 C5 . 1.508(3) ?
C5 N1 . 1.474(3) ?
C5 C6 . 1.533(3) ?
C5 H5 . 0.98 ?
C6 C7 . 1.377(4) ?
C6 C11 . 1.379(4) ?
C7 C8 . 1.389(4) ?
C7 H7 . 0.93 ?
C8 C9 . 1.362(5) ?
C8 H8 . 0.93 ?
C9 C10 . 1.366(5) ?
C9 H9 . 0.93 ?
C10 C11 . 1.394(5) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
C12 C13 . 1.385(3) ?
C12 C17 . 1.385(4) ?
C13 C14 . 1.383(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.368(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.370(5) ?
C15 H15 . 0.93 ?
C16 C17 . 1.383(4) ?
C16 H16 . 0.93 ?
C17 H17 . 0.93 ?
C18 O2 . 1.209(3) ?
C18 O3 . 1.336(4) ?
C19 O3 . 1.442(3) ?
C19 C20 . 1.452(4) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 O4 . 1.217(3) ?
C21 N1 . 1.359(3) ?
C21 C22 . 1.524(4) ?
C22 N2 . 1.458(3) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C23 N2 . 1.462(3) ?
C23 C24 . 1.517(5) ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C24 S1 . 1.791(4) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C25 C26 . 1.509(5) ?
C25 S1 . 1.789(3) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C26 N2 . 1.463(3) ?
C26 H26A . 0.97 ?
C26 H26B . 0.97 ?
O1 H1A . 0.82 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O2 . 0.82 1.92 2.627(3) 144
C2 H2A O4 3_665 0.97 2.46 3.306(3) 145
C10 H10 O4 3_565 0.93 2.41 3.339(4) 178
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . -48.5(3) ?
C12 C1 C2 C3 . . . . 77.5(3) ?
C1 C2 C3 O1 . . . . -159.7(2) ?
C1 C2 C3 C4 . . . . 22.2(3) ?
O1 C3 C4 C18 . . . . -3.2(4) ?
C2 C3 C4 C18 . . . . 174.5(2) ?
O1 C3 C4 C5 . . . . -179.0(2) ?
C2 C3 C4 C5 . . . . -1.2(4) ?
C3 C4 C5 N1 . . . . 8.2(3) ?
C18 C4 C5 N1 . . . . -167.6(2) ?
C3 C4 C5 C6 . . . . -120.6(3) ?
C18 C4 C5 C6 . . . . 63.6(3) ?
N1 C5 C6 C7 . . . . -105.9(3) ?
C4 C5 C6 C7 . . . . 22.0(3) ?
N1 C5 C6 C11 . . . . 77.1(3) ?
C4 C5 C6 C11 . . . . -155.0(2) ?
C11 C6 C7 C8 . . . . 0.4(4) ?
C5 C6 C7 C8 . . . . -176.5(2) ?
C6 C7 C8 C9 . . . . -0.2(4) ?
C7 C8 C9 C10 . . . . -0.3(5) ?
C8 C9 C10 C11 . . . . 0.6(5) ?
C7 C6 C11 C10 . . . . -0.2(4) ?
C5 C6 C11 C10 . . . . 176.9(3) ?
C9 C10 C11 C6 . . . . -0.3(5) ?
N1 C1 C12 C13 . . . . 126.8(2) ?
C2 C1 C12 C13 . . . . 2.8(3) ?
N1 C1 C12 C17 . . . . -57.6(3) ?
C2 C1 C12 C17 . . . . 178.3(2) ?
C17 C12 C13 C14 . . . . -1.1(4) ?
C1 C12 C13 C14 . . . . 174.5(2) ?
C12 C13 C14 C15 . . . . 0.3(4) ?
C13 C14 C15 C16 . . . . 0.6(5) ?
C14 C15 C16 C17 . . . . -0.7(5) ?
C15 C16 C17 C12 . . . . -0.1(4) ?
C13 C12 C17 C16 . . . . 1.0(4) ?
C1 C12 C17 C16 . . . . -174.8(2) ?
C3 C4 C18 O2 . . . . 11.3(5) ?
C5 C4 C18 O2 . . . . -172.8(3) ?
C3 C4 C18 O3 . . . . -167.2(2) ?
C5 C4 C18 O3 . . . . 8.8(3) ?
O4 C21 C22 N2 . . . . 114.2(3) ?
N1 C21 C22 N2 . . . . -66.5(3) ?
N2 C23 C24 S1 . . . . 63.1(3) ?
S1 C25 C26 N2 . . . . -62.4(3) ?
O4 C21 N1 C5 . . . . 5.6(4) ?
C22 C21 N1 C5 . . . . -173.6(2) ?
O4 C21 N1 C1 . . . . 168.7(2) ?
C22 C21 N1 C1 . . . . -10.6(4) ?
C4 C5 N1 C21 . . . . 125.2(2) ?
C6 C5 N1 C21 . . . . -105.3(2) ?
C4 C5 N1 C1 . . . . -39.1(3) ?
C6 C5 N1 C1 . . . . 90.4(2) ?
C2 C1 N1 C21 . . . . -103.0(2) ?
C12 C1 N1 C21 . . . . 129.1(2) ?
C2 C1 N1 C5 . . . . 60.1(3) ?
C12 C1 N1 C5 . . . . -67.8(2) ?
C21 C22 N2 C23 . . . . -59.2(3) ?
C21 C22 N2 C26 . . . . 179.6(2) ?
C24 C23 N2 C22 . . . . 175.6(2) ?
C24 C23 N2 C26 . . . . -64.6(3) ?
C25 C26 N2 C22 . . . . -174.2(2) ?
C25 C26 N2 C23 . . . . 64.2(3) ?
O2 C18 O3 C19 . . . . 7.2(4) ?
C4 C18 O3 C19 . . . . -174.3(3) ?
C20 C19 O3 C18 . . . . 110.8(6) ?
C26 C25 S1 C24 . . . . 51.6(3) ?
C23 C24 S1 C25 . . . . -51.8(3) ?
loop_
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1 PubChem 139079265
