#------------------------------------------------------------------------------
#$Date: 2024-07-09 05:03:07 +0300 (Tue, 09 Jul 2024) $
#$Revision: 293325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312543.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_2312543
loop_
_publ_author_name
'Ma, Yu Heng'
'Yang, Kang'
'Qian, Yan Ling'
'Hong, Wei Pu'
'Zhang, Kai Yue'
'Tao, Zhen Wei'
'Meng, Hui'
'Ma, Wen Jing'
_publ_section_title
;
 Supramolecular interactions in cocrystals of benzoic acid derivatives
 with selective COX-2 inhibitor etoricoxib.
;
_journal_coeditor_code           YP3237
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006193
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H15 Cl N2 O2 S, C7 H5 N O4'
_chemical_formula_moiety         'C18 H15 Cl N2 O2 S, C7 H5 N O4'
_chemical_formula_sum            'C25 H20 Cl N3 O6 S'
_chemical_formula_weight         525.95
_chemical_name_common
;
Etoricoxib--4-nitrobenzoic acid (1/1)
;
_chemical_name_systematic
'5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine--4-nitrobenzoic acid (1/1)'
_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     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                93.03(3)
_cell_angle_beta                 91.61(3)
_cell_angle_gamma                111.17(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4890(15)
_cell_length_b                   8.3020(17)
_cell_length_c                   21.384(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     1236.5(5)
_computing_cell_refinement
;
CAD-4 Software (Enraf--Nonius, 1985)
;
_computing_data_collection
;
CAD-4 Software (Enraf--Nonius, 1985)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
olex2.refine (Bourhis et al.,  2015) and
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         1.910
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al.,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.373
_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     328
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0577
_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)+(0.0798P)²+0.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                3212
_reflns_number_total             4518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3237sup1.cif
_cod_data_source_block           etr-pnb
_cod_database_code               2312543
_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.
;
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.84792(11) 0.35666(9) 0.09457(4) 0.0460(2) Uani d 1 . .
Cl Cl1 0.14061(14) 1.07681(12) 0.06711(4) 0.0640(3) Uani d 1 . .
O O2 0.7985(4) 0.2309(3) 0.14008(13) 0.0667(7) Uani d 1 . .
O O1 0.8129(4) 0.2986(3) 0.02949(12) 0.0695(7) Uani d 1 . .
N N1 0.3878(4) 1.0575(3) 0.23088(12) 0.0471(6) Uani d 1 . .
N N2 0.6676(4) 0.8806(4) 0.37348(12) 0.0561(7) Uani d 1 . .
C C12 0.4868(4) 0.9552(4) 0.21632(13) 0.0384(7) Uani d 1 . .
O O3 0.4310(4) 0.7719(5) 0.46640(13) 0.0890(10) Uani d 1 . .
H H3A 0.520030 0.802104 0.442875 0.133 Uiso calc 1 . .
C C4 0.5659(4) 0.7456(4) 0.14127(13) 0.0378(6) Uani d 1 . .
C C9 0.3688(4) 0.9149(4) 0.10970(14) 0.0417(7) Uani d 1 . .
H H9 0.362521 0.868856 0.068731 0.050 Uiso calc 1 . .
C C8 0.4746(4) 0.8742(4) 0.15637(13) 0.0385(7) Uani d 1 . .
O O4 0.6423(4) 0.7157(5) 0.52756(15) 0.0977(11) Uani d 1 . .
C C13 0.6184(4) 0.9410(4) 0.26716(14) 0.0414(7) Uani d 1 . .
C C10 0.2733(4) 1.0240(4) 0.12479(15) 0.0428(7) Uani d 1 . .
C C6 0.6307(4) 0.4912(4) 0.16525(14) 0.0421(7) Uani d 1 . .
H H6 0.619751 0.402610 0.191480 0.051 Uiso calc 1 . .
C C1 0.7312(4) 0.5045(4) 0.11089(14) 0.0416(7) Uani d 1 . .
C C5 0.5477(4) 0.6110(4) 0.17977(14) 0.0411(7) Uani d 1 . .
H H5 0.478626 0.601896 0.215731 0.049 Uiso calc 1 . .
C C11 0.2821(4) 1.0898(4) 0.18611(15) 0.0465(8) Uani d 1 . .
H H11 0.211616 1.158857 0.196183 0.056 Uiso calc 1 . .
C C17 0.8096(4) 0.9697(4) 0.25774(15) 0.0506(8) Uani d 1 . .
H H17 0.858868 0.999414 0.218755 0.061 Uiso calc 1 . .
C C14 0.5580(5) 0.9002(4) 0.32673(15) 0.0509(8) Uani d 1 . .
H H14 0.431732 0.885342 0.334677 0.061 Uiso calc 1 . .
N N3 -0.0899(6) 0.5132(5) 0.69685(17) 0.0816(10) Uani d 1 . .
C C2 0.7491(5) 0.6353(4) 0.07218(16) 0.0558(9) Uani d 1 . .
H H2 0.816541 0.642902 0.035911 0.067 Uiso calc 1 . .
C C3 0.6668(5) 0.7557(4) 0.08718(15) 0.0510(8) Uani d 1 . .
H H3 0.678967 0.844300 0.060855 0.061 Uiso calc 1 . .
C C7 1.0917(5) 0.4851(4) 0.10655(17) 0.0560(9) Uani d 1 . .
H H7A 1.115330 0.538391 0.148418 0.084 Uiso calc 1 . .
H H7B 1.125870 0.573141 0.077017 0.084 Uiso calc 1 . .
H H7C 1.167265 0.413990 0.100761 0.084 Uiso calc 1 . .
C C16 0.9264(5) 0.9544(5) 0.30591(15) 0.0543(9) Uani d 1 . .
H H16 1.055057 0.975342 0.299770 0.065 Uiso calc 1 . .
C C15 0.8527(5) 0.9079(5) 0.36326(15) 0.0542(8) Uani d 1 . .
C C23 0.0587(5) 0.5695(5) 0.65012(17) 0.0598(9) Uani d 1 . .
C C20 0.3313(5) 0.6675(5) 0.56405(16) 0.0572(9) Uani d 1 . .
O O6 -0.0718(6) 0.4182(6) 0.73611(18) 0.1230(14) Uani d 1 . .
O O5 -0.2235(6) 0.5608(6) 0.6942(2) 0.1325(16) Uani d 1 . .
C C22 0.0161(6) 0.6334(6) 0.59694(19) 0.0724(11) Uani d 1 . .
H H22 -0.102393 0.643520 0.589932 0.087 Uiso calc 1 . .
C C19 0.4864(6) 0.7211(6) 0.51759(18) 0.0668(10) Uani d 1 . .
C C21 0.1562(6) 0.6827(6) 0.55364(19) 0.0733(11) Uani d 1 . .
H H21 0.131596 0.727085 0.516712 0.088 Uiso calc 1 . .
C C18 0.9747(6) 0.8849(6) 0.41709(18) 0.0776(12) Uani d 1 . .
H H18A 1.051335 0.996260 0.436688 0.116 Uiso calc 1 . .
H H18B 1.056925 0.827720 0.401533 0.116 Uiso calc 1 . .
H H18C 0.893310 0.816257 0.447215 0.116 Uiso calc 1 . .
C C25 0.3677(6) 0.6009(6) 0.61798(18) 0.0773(12) Uani d 1 . .
H H25 0.486119 0.590826 0.625341 0.093 Uiso calc 1 . .
C C24 0.2296(6) 0.5486(6) 0.66136(19) 0.0807(13) Uani d 1 . .
H H24 0.251841 0.500153 0.697601 0.097 Uiso calc 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'
Cl Cl 0.1484 0.1585 '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
O2 S1 O1 . . 118.61(17) ?
O2 S1 C1 . . 108.51(15) ?
O2 S1 C7 . . 108.62(17) ?
O1 S1 C1 . . 108.75(15) ?
O1 S1 C7 . . 107.90(18) ?
C7 S1 C1 . . 103.38(15) ?
C11 N1 C12 . . 118.8(3) ?
C14 N2 C15 . . 118.3(3) ?
N1 C12 C8 . . 122.5(3) ?
N1 C12 C13 . . 115.5(3) ?
C8 C12 C13 . . 121.9(3) ?
C19 O3 H3A . . 109.5 ?
C5 C4 C8 . . 121.0(3) ?
C3 C4 C8 . . 120.1(3) ?
C3 C4 C5 . . 118.9(3) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
C10 C9 C8 . . 119.1(3) ?
C12 C8 C4 . . 123.2(3) ?
C9 C8 C12 . . 117.6(3) ?
C9 C8 C4 . . 119.2(3) ?
C17 C13 C12 . . 121.9(3) ?
C14 C13 C12 . . 122.0(3) ?
C14 C13 C17 . . 116.2(3) ?
C9 C10 Cl1 . . 119.8(2) ?
C9 C10 C11 . . 119.8(3) ?
C11 C10 Cl1 . . 120.4(2) ?
C1 C6 H6 . . 120.4 ?
C5 C6 H6 . . 120.4 ?
C5 C6 C1 . . 119.1(3) ?
C6 C1 S1 . . 118.9(2) ?
C2 C1 S1 . . 120.2(2) ?
C2 C1 C6 . . 120.8(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 C4 . . 120.8(3) ?
C6 C5 H5 . . 119.6 ?
N1 C11 C10 . . 122.0(3) ?
N1 C11 H11 . . 119.0 ?
C10 C11 H11 . . 119.0 ?
C13 C17 H17 . . 120.0 ?
C16 C17 C13 . . 120.1(3) ?
C16 C17 H17 . . 120.0 ?
N2 C14 C13 . . 124.6(3) ?
N2 C14 H14 . . 117.7 ?
C13 C14 H14 . . 117.7 ?
O6 N3 C23 . . 118.0(4) ?
O5 N3 C23 . . 119.1(4) ?
O5 N3 O6 . . 122.9(4) ?
C1 C2 H2 . . 120.1 ?
C1 C2 C3 . . 119.8(3) ?
C3 C2 H2 . . 120.1 ?
C4 C3 H3 . . 119.7 ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
S1 C7 H7A . . 109.5 ?
S1 C7 H7B . . 109.5 ?
S1 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C17 C16 H16 . . 120.0 ?
C17 C16 C15 . . 119.9(3) ?
C15 C16 H16 . . 120.0 ?
N2 C15 C16 . . 120.9(3) ?
N2 C15 C18 . . 117.4(3) ?
C16 C15 C18 . . 121.7(3) ?
C22 C23 N3 . . 118.3(4) ?
C22 C23 C24 . . 123.0(4) ?
C24 C23 N3 . . 118.6(4) ?
C21 C20 C19 . . 122.2(3) ?
C25 C20 C19 . . 118.2(3) ?
C25 C20 C21 . . 119.6(3) ?
C23 C22 H22 . . 121.4 ?
C23 C22 C21 . . 117.2(4) ?
C21 C22 H22 . . 121.4 ?
O3 C19 C20 . . 112.6(3) ?
O4 C19 O3 . . 124.8(4) ?
O4 C19 C20 . . 122.6(4) ?
C20 C21 C22 . . 121.3(4) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C25 H25 . . 119.9 ?
C20 C25 C24 . . 120.1(4) ?
C24 C25 H25 . . 119.9 ?
C23 C24 C25 . . 118.7(4) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
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
S1 O2 . 1.422(2) ?
S1 O1 . 1.434(3) ?
S1 C1 . 1.772(3) ?
S1 C7 . 1.753(3) ?
Cl1 C10 . 1.733(3) ?
N1 C12 . 1.344(4) ?
N1 C11 . 1.324(4) ?
N2 C14 . 1.329(4) ?
N2 C15 . 1.348(4) ?
C12 C8 . 1.401(4) ?
C12 C13 . 1.485(4) ?
O3 H3A . 0.8200 ?
O3 C19 . 1.303(4) ?
C4 C8 . 1.488(4) ?
C4 C5 . 1.392(4) ?
C4 C3 . 1.389(4) ?
C9 H9 . 0.9300 ?
C9 C8 . 1.387(4) ?
C9 C10 . 1.374(4) ?
O4 C19 . 1.198(5) ?
C13 C17 . 1.387(4) ?
C13 C14 . 1.382(4) ?
C10 C11 . 1.384(4) ?
C6 H6 . 0.9300 ?
C6 C1 . 1.390(4) ?
C6 C5 . 1.377(4) ?
C1 C2 . 1.371(4) ?
C5 H5 . 0.9300 ?
C11 H11 . 0.9300 ?
C17 H17 . 0.9300 ?
C17 C16 . 1.373(4) ?
C14 H14 . 0.9300 ?
N3 C23 . 1.480(5) ?
N3 O6 . 1.219(5) ?
N3 O5 . 1.202(5) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.380(4) ?
C3 H3 . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C16 H16 . 0.9300 ?
C16 C15 . 1.375(5) ?
C15 C18 . 1.512(5) ?
C23 C22 . 1.357(5) ?
C23 C24 . 1.368(6) ?
C20 C19 . 1.507(5) ?
C20 C21 . 1.375(5) ?
C20 C25 . 1.367(5) ?
C22 H22 . 0.9300 ?
C22 C21 . 1.382(5) ?
C21 H21 . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C25 H25 . 0.9300 ?
C25 C24 . 1.375(6) ?
C24 H24 . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 C1 C2 C3 . . . . -176.3(3) ?
Cl1 C10 C11 N1 . . . . -177.4(2) ?
O2 S1 C1 C6 . . . . 6.2(3) ?
O2 S1 C1 C2 . . . . -177.4(3) ?
O1 S1 C1 C6 . . . . 136.5(3) ?
O1 S1 C1 C2 . . . . -47.1(3) ?
N1 C12 C8 C4 . . . . -173.0(3) ?
N1 C12 C8 C9 . . . . 5.7(4) ?
N1 C12 C13 C17 . . . . -128.3(3) ?
N1 C12 C13 C14 . . . . 51.1(4) ?
C12 N1 C11 C10 . . . . -1.1(4) ?
C12 C13 C17 C16 . . . . -179.6(3) ?
C12 C13 C14 N2 . . . . 177.9(3) ?
C9 C10 C11 N1 . . . . 3.2(5) ?
C8 C12 C13 C17 . . . . 48.6(4) ?
C8 C12 C13 C14 . . . . -132.1(3) ?
C8 C4 C5 C6 . . . . 179.3(3) ?
C8 C4 C3 C2 . . . . -178.9(3) ?
C8 C9 C10 Cl1 . . . . 179.9(2) ?
C8 C9 C10 C11 . . . . -0.8(4) ?
C13 C12 C8 C4 . . . . 10.3(4) ?
C13 C12 C8 C9 . . . . -171.0(3) ?
C13 C17 C16 C15 . . . . 1.0(5) ?
C10 C9 C8 C12 . . . . -3.4(4) ?
C10 C9 C8 C4 . . . . 175.3(3) ?
C6 C1 C2 C3 . . . . 0.0(5) ?
C1 C6 C5 C4 . . . . -1.0(4) ?
C1 C2 C3 C4 . . . . 0.1(5) ?
C5 C4 C8 C12 . . . . 46.6(4) ?
C5 C4 C8 C9 . . . . -132.1(3) ?
C5 C4 C3 C2 . . . . -0.6(5) ?
C5 C6 C1 S1 . . . . 176.8(2) ?
C5 C6 C1 C2 . . . . 0.4(5) ?
C11 N1 C12 C8 . . . . -3.4(4) ?
C11 N1 C12 C13 . . . . 173.4(3) ?
C17 C13 C14 N2 . . . . -2.7(5) ?
C17 C16 C15 N2 . . . . -1.4(5) ?
C17 C16 C15 C18 . . . . 178.4(4) ?
C14 N2 C15 C16 . . . . -0.2(5) ?
C14 N2 C15 C18 . . . . 180.0(3) ?
C14 C13 C17 C16 . . . . 1.0(5) ?
N3 C23 C22 C21 . . . . -179.1(4) ?
N3 C23 C24 C25 . . . . -180.0(4) ?
C3 C4 C8 C12 . . . . -135.2(3) ?
C3 C4 C8 C9 . . . . 46.2(4) ?
C3 C4 C5 C6 . . . . 1.1(4) ?
C7 S1 C1 C6 . . . . -109.0(3) ?
C7 S1 C1 C2 . . . . 67.4(3) ?
C15 N2 C14 C13 . . . . 2.4(5) ?
C23 C22 C21 C20 . . . . 0.0(7) ?
C20 C25 C24 C23 . . . . -1.8(7) ?
O6 N3 C23 C22 . . . . 162.1(4) ?
O6 N3 C23 C24 . . . . -15.5(6) ?
O5 N3 C23 C22 . . . . -17.0(6) ?
O5 N3 C23 C24 . . . . 165.4(5) ?
C22 C23 C24 C25 . . . . 2.6(7) ?
C19 C20 C21 C22 . . . . -179.8(4) ?
C19 C20 C25 C24 . . . . -179.3(4) ?
C21 C20 C19 O3 . . . . -3.8(6) ?
C21 C20 C19 O4 . . . . 176.5(5) ?
C21 C20 C25 C24 . . . . 0.3(7) ?
C25 C20 C19 O3 . . . . 175.8(4) ?
C25 C20 C19 O4 . . . . -3.9(6) ?
C25 C20 C21 C22 . . . . 0.6(7) ?
C24 C23 C22 C21 . . . . -1.7(7) ?

_cod_database_fobs_code 2312543
