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#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/54/7025405.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_7025405
loop_
_publ_author_name
'Li, Xiao-Yan'
'Liu, Long-Qing'
'Ma, Ming-Liang'
'Zhao, Xiao-Li'
'Wen, Ke'
_publ_section_title
;
 Coordination-driven self-assembly of discrete and polymeric copper(ii)
 and dicopper(ii) supramolecular structures based on
 oxacalix[2]benzene[2]pyrazines.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8646
_journal_page_last               8651
_journal_paper_doi               10.1039/c000180e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C24 H18 Cu N4 O8'
_chemical_formula_weight         553.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.5010(10)
_cell_angle_beta                 96.2460(10)
_cell_angle_gamma                103.6780(10)
_cell_formula_units_Z            2
_cell_length_a                   8.40610(10)
_cell_length_b                   11.65250(10)
_cell_length_c                   13.5896(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1174.91(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13703
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.856106
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0061(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   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0255
_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)+(0.0384P)²+0.5598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3825
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000180e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1174.91(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025405
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.40694(3) 0.610474(19) 0.074663(16) 0.03318(10) Uani 1 1 d .
N1 N -0.23393(19) 0.79715(14) 0.19567(12) 0.0318(3) Uani 1 1 d .
N2 N 0.01565(18) 1.01873(13) 0.33012(12) 0.0302(3) Uani 1 1 d .
N3 N 0.2557(2) 1.12977(16) 0.22937(12) 0.0389(4) Uani 1 1 d .
N4 N 0.2476(3) 1.0215(2) 0.01098(15) 0.0651(6) Uani 1 1 d .
O1 O -0.12822(17) 1.13963(12) 0.27859(11) 0.0403(3) Uani 1 1 d .
O2 O 0.1191(2) 1.26845(15) 0.20297(12) 0.0516(4) Uani 1 1 d .
O3 O 0.3757(2) 0.98053(15) 0.25295(11) 0.0509(4) Uani 1 1 d .
O4 O 0.16503(16) 0.89519(12) 0.37288(12) 0.0423(3) Uani 1 1 d .
O5 O -0.33955(19) 0.50594(13) 0.14854(11) 0.0463(3) Uani 1 1 d .
O6 O -0.49709(19) 0.31721(13) 0.01952(12) 0.0473(4) Uani 1 1 d .
O7 O -0.60261(19) 0.60867(15) 0.13979(12) 0.0521(4) Uani 1 1 d .
O8 O -0.76418(17) 0.42092(14) 0.01151(12) 0.0472(4) Uani 1 1 d .
C1 C -0.0996(2) 0.79074(17) 0.25225(15) 0.0347(4) Uani 1 1 d .
H1A H -0.0899 0.7112 0.2476 0.042 Uiso 1 1 calc R
C2 C 0.0257(2) 0.90341(16) 0.31810(14) 0.0306(4) Uani 1 1 d .
C3 C -0.1172(2) 1.02233(16) 0.27193(13) 0.0292(4) Uani 1 1 d .
C4 C -0.2450(2) 0.91213(17) 0.20344(14) 0.0316(4) Uani 1 1 d .
H4A H -0.3372 0.9185 0.1635 0.038 Uiso 1 1 calc R
C5 C 0.0057(3) 1.2915(2) 0.46156(17) 0.0462(5) Uani 1 1 d .
H5A H -0.0762 1.2483 0.4872 0.055 Uiso 1 1 calc R
C6 C 0.1324(3) 1.3997(2) 0.53301(19) 0.0586(6) Uani 1 1 d .
H6A H 0.1367 1.4291 0.6071 0.070 Uiso 1 1 calc R
C7 C 0.2520(3) 1.4638(2) 0.4945(2) 0.0624(7) Uani 1 1 d .
H7A H 0.3365 1.5371 0.5428 0.075 Uiso 1 1 calc R
C8 C 0.2476(3) 1.4205(2) 0.3855(2) 0.0547(6) Uani 1 1 d .
H8A H 0.3289 1.4644 0.3600 0.066 Uiso 1 1 calc R
C9 C 0.1222(3) 1.31166(18) 0.31362(17) 0.0413(4) Uani 1 1 d .
C10 C 0.0014(2) 1.24815(17) 0.35233(16) 0.0367(4) Uani 1 1 d .
C11 C 0.2985(2) 1.01057(16) 0.42337(15) 0.0322(4) Uani 1 1 d .
C12 C 0.4024(2) 1.05299(18) 0.36427(15) 0.0351(4) Uani 1 1 d .
C13 C 0.5372(2) 1.1627(2) 0.41620(17) 0.0417(5) Uani 1 1 d .
H13A H 0.6082 1.1916 0.3767 0.050 Uiso 1 1 calc R
C14 C 0.5665(3) 1.22940(19) 0.52674(17) 0.0440(5) Uani 1 1 d .
H14A H 0.6577 1.3034 0.5617 0.053 Uiso 1 1 calc R
C15 C 0.4626(3) 1.18784(19) 0.58557(16) 0.0433(5) Uani 1 1 d .
H15A H 0.4827 1.2336 0.6602 0.052 Uiso 1 1 calc R
C16 C 0.3276(2) 1.07747(19) 0.53346(16) 0.0383(4) Uani 1 1 d .
H16A H 0.2566 1.0486 0.5730 0.046 Uiso 1 1 calc R
C17 C 0.3132(3) 1.0311(2) 0.18683(15) 0.0414(4) Uani 1 1 d .
C18 C 0.3101(3) 0.9752(2) 0.07712(18) 0.0571(6) Uani 1 1 d .
H18A H 0.3518 0.9054 0.0499 0.069 Uiso 1 1 calc R
C19 C 0.1857(3) 1.1191(3) 0.05223(18) 0.0561(6) Uani 1 1 d .
H19A H 0.1406 1.1529 0.0075 0.067 Uiso 1 1 calc R
C20 C 0.1882(3) 1.1708(2) 0.16200(16) 0.0414(5) Uani 1 1 d .
C21 C -0.3958(2) 0.38512(18) 0.10887(15) 0.0376(4) Uani 1 1 d .
C22 C -0.3379(3) 0.3158(2) 0.17297(19) 0.0563(6) Uani 1 1 d .
H22A H -0.3894 0.2244 0.1340 0.084 Uiso 1 1 calc R
H22B H -0.3690 0.3442 0.2419 0.084 Uiso 1 1 calc R
H22C H -0.2182 0.3347 0.1840 0.084 Uiso 1 1 calc R
C23 C -0.7388(3) 0.5207(2) 0.09666(16) 0.0405(4) Uani 1 1 d .
C24 C -0.8838(3) 0.5359(3) 0.1506(2) 0.0601(6) Uani 1 1 d .
H24A H -0.8489 0.6156 0.2141 0.090 Uiso 1 1 calc R
H24B H -0.9214 0.4650 0.1709 0.090 Uiso 1 1 calc R
H24C H -0.9739 0.5370 0.1013 0.090 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'
Cu Cu 0.3201 1.2651 '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'
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
O7 Cu1 O8 168.97(6) . 2_465
O7 Cu1 O6 89.02(7) . 2_465
O8 Cu1 O6 90.57(7) 2_465 2_465
O7 Cu1 O5 89.42(7) . .
O8 Cu1 O5 88.90(7) 2_465 .
O6 Cu1 O5 169.06(5) 2_465 .
O7 Cu1 N1 98.89(6) . .
O8 Cu1 N1 92.12(6) 2_465 .
O6 Cu1 N1 96.05(6) 2_465 .
O5 Cu1 N1 94.89(6) . .
O7 Cu1 Cu1 85.15(4) . 2_465
O8 Cu1 Cu1 83.84(4) 2_465 2_465
O6 Cu1 Cu1 84.03(4) 2_465 2_465
O5 Cu1 Cu1 85.05(4) . 2_465
N1 Cu1 Cu1 175.96(4) . 2_465
C1 N1 C4 119.23(15) . .
C1 N1 Cu1 116.15(12) . .
C4 N1 Cu1 123.94(12) . .
C3 N2 C2 116.65(15) . .
C20 N3 C17 116.72(17) . .
C19 N4 C18 118.37(19) . .
C3 O1 C10 116.35(14) . .
C20 O2 C9 115.57(15) . .
C17 O3 C12 116.36(15) . .
C2 O4 C11 115.63(14) . .
C21 O5 Cu1 122.20(13) . .
C21 O6 Cu1 123.63(13) . 2_465
C23 O7 Cu1 122.63(13) . .
C23 O8 Cu1 123.08(13) . 2_465
N1 C1 C2 119.47(17) . .
N1 C1 H1A 120.3 . .
C2 C1 H1A 120.3 . .
N2 C2 O4 118.49(15) . .
N2 C2 C1 122.64(16) . .
O4 C2 C1 118.86(16) . .
N2 C3 O1 118.29(15) . .
N2 C3 C4 122.89(16) . .
O1 C3 C4 118.81(16) . .
N1 C4 C3 119.05(16) . .
N1 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C10 C5 C6 119.5(2) . .
C10 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C7 C6 C5 119.9(2) . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C8 C7 C6 120.5(2) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C8 C9 119.9(2) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 119.5(2) . .
C10 C9 O2 121.08(18) . .
C8 C9 O2 119.40(19) . .
C5 C10 C9 120.61(19) . .
C5 C10 O1 120.19(18) . .
C9 C10 O1 119.19(18) . .
C16 C11 C12 120.39(17) . .
C16 C11 O4 118.83(17) . .
C12 C11 O4 120.72(17) . .
C11 C12 C13 119.72(17) . .
C11 C12 O3 119.69(17) . .
C13 C12 O3 120.50(18) . .
C14 C13 C12 119.78(18) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C15 C14 C13 120.60(18) . .
C15 C14 H14A 119.7 . .
C13 C14 H14A 119.7 . .
C14 C15 C16 119.62(18) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C11 C16 C15 119.91(18) . .
C11 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
N3 C17 O3 118.71(17) . .
N3 C17 C18 122.4(2) . .
O3 C17 C18 118.9(2) . .
N4 C18 C17 120.0(2) . .
N4 C18 H18A 120.0 . .
C17 C18 H18A 120.0 . .
N4 C19 C20 120.0(2) . .
N4 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
N3 C20 O2 118.07(17) . .
N3 C20 C19 122.4(2) . .
O2 C20 C19 119.5(2) . .
O5 C21 O6 125.06(19) . .
O5 C21 C22 117.60(17) . .
O6 C21 C22 117.34(18) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O7 C23 O8 125.19(18) . .
O7 C23 C24 117.37(19) . .
O8 C23 C24 117.4(2) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.9502(15) .
Cu1 O8 1.9687(14) 2_465
Cu1 O6 1.9714(14) 2_465
Cu1 O5 1.9777(14) .
Cu1 N1 2.2164(14) .
Cu1 Cu1 2.6017(4) 2_465
N1 C1 1.328(2) .
N1 C4 1.331(2) .
N2 C3 1.315(2) .
N2 C2 1.317(2) .
N3 C20 1.314(3) .
N3 C17 1.314(3) .
N4 C19 1.325(3) .
N4 C18 1.327(3) .
O1 C3 1.362(2) .
O1 C10 1.404(2) .
O2 C20 1.363(3) .
O2 C9 1.395(3) .
O3 C17 1.364(3) .
O3 C12 1.397(2) .
O4 C2 1.360(2) .
O4 C11 1.407(2) .
O5 C21 1.253(2) .
O6 C21 1.256(2) .
O6 Cu1 1.9714(14) 2_465
O7 C23 1.251(3) .
O8 C23 1.257(2) .
O8 Cu1 1.9687(14) 2_465
C1 C2 1.383(2) .
C1 H1A 0.9300 .
C3 C4 1.387(2) .
C4 H4A 0.9300 .
C5 C10 1.375(3) .
C5 C6 1.382(3) .
C5 H5A 0.9300 .
C6 C7 1.374(4) .
C6 H6A 0.9300 .
C7 C8 1.373(4) .
C7 H7A 0.9300 .
C8 C9 1.382(3) .
C8 H8A 0.9300 .
C9 C10 1.379(3) .
C11 C16 1.372(3) .
C11 C12 1.376(3) .
C12 C13 1.377(3) .
C13 C14 1.376(3) .
C13 H13A 0.9300 .
C14 C15 1.368(3) .
C14 H14A 0.9300 .
C15 C16 1.382(3) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.385(3) .
C18 H18A 0.9300 .
C19 C20 1.385(3) .
C19 H19A 0.9300 .
C21 C22 1.502(3) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.502(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
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
O7 Cu1 N1 C1 114.78(14) .
O8 Cu1 N1 C1 -64.46(14) 2_465
O6 Cu1 N1 C1 -155.26(14) 2_465
O5 Cu1 N1 C1 24.61(14) .
Cu1 Cu1 N1 C1 -64.3(6) 2_465
O7 Cu1 N1 C4 -74.81(15) .
O8 Cu1 N1 C4 105.94(14) 2_465
O6 Cu1 N1 C4 15.15(15) 2_465
O5 Cu1 N1 C4 -164.98(14) .
Cu1 Cu1 N1 C4 106.1(6) 2_465
O7 Cu1 O5 C21 85.32(16) .
O8 Cu1 O5 C21 -83.77(16) 2_465
O6 Cu1 O5 C21 3.5(4) 2_465
N1 Cu1 O5 C21 -175.80(16) .
Cu1 Cu1 O5 C21 0.15(15) 2_465
O8 Cu1 O7 C23 -6.5(5) 2_465
O6 Cu1 O7 C23 81.45(17) 2_465
O5 Cu1 O7 C23 -87.72(17) .
N1 Cu1 O7 C23 177.42(17) .
Cu1 Cu1 O7 C23 -2.64(17) 2_465
C4 N1 C1 C2 0.1(3) .
Cu1 N1 C1 C2 170.97(13) .
C3 N2 C2 O4 176.88(16) .
C3 N2 C2 C1 -3.2(3) .
C11 O4 C2 N2 -10.4(2) .
C11 O4 C2 C1 169.72(17) .
N1 C1 C2 N2 2.2(3) .
N1 C1 C2 O4 -177.90(16) .
C2 N2 C3 O1 -177.11(15) .
C2 N2 C3 C4 2.1(3) .
C10 O1 C3 N2 -3.1(2) .
C10 O1 C3 C4 177.58(16) .
C1 N1 C4 C3 -1.1(3) .
Cu1 N1 C4 C3 -171.23(12) .
N2 C3 C4 N1 0.0(3) .
O1 C3 C4 N1 179.22(15) .
C10 C5 C6 C7 0.6(4) .
C5 C6 C7 C8 -0.6(4) .
C6 C7 C8 C9 0.0(4) .
C7 C8 C9 C10 0.6(3) .
C7 C8 C9 O2 -179.9(2) .
C20 O2 C9 C10 -82.9(2) .
C20 O2 C9 C8 97.7(2) .
C6 C5 C10 C9 0.0(3) .
C6 C5 C10 O1 -178.92(19) .
C8 C9 C10 C5 -0.6(3) .
O2 C9 C10 C5 179.97(18) .
C8 C9 C10 O1 178.29(18) .
O2 C9 C10 O1 -1.2(3) .
C3 O1 C10 C5 -76.3(2) .
C3 O1 C10 C9 104.8(2) .
C2 O4 C11 C16 104.0(2) .
C2 O4 C11 C12 -78.7(2) .
C16 C11 C12 C13 0.5(3) .
O4 C11 C12 C13 -176.75(16) .
C16 C11 C12 O3 177.03(17) .
O4 C11 C12 O3 -0.3(3) .
C17 O3 C12 C11 108.2(2) .
C17 O3 C12 C13 -75.3(2) .
C11 C12 C13 C14 -0.3(3) .
O3 C12 C13 C14 -176.78(17) .
C12 C13 C14 C15 -0.1(3) .
C13 C14 C15 C16 0.3(3) .
C12 C11 C16 C15 -0.3(3) .
O4 C11 C16 C15 177.02(16) .
C14 C15 C16 C11 -0.1(3) .
C20 N3 C17 O3 -176.32(17) .
C20 N3 C17 C18 2.6(3) .
C12 O3 C17 N3 -11.6(3) .
C12 O3 C17 C18 169.5(2) .
C19 N4 C18 C17 -1.6(4) .
N3 C17 C18 N4 0.1(4) .
O3 C17 C18 N4 179.0(2) .
C18 N4 C19 C20 0.4(4) .
C17 N3 C20 O2 176.47(18) .
C17 N3 C20 C19 -3.8(3) .
C9 O2 C20 N3 -2.3(3) .
C9 O2 C20 C19 177.92(19) .
N4 C19 C20 N3 2.4(3) .
N4 C19 C20 O2 -177.8(2) .
Cu1 O5 C21 O6 0.9(3) .
Cu1 O5 C21 C22 -179.07(15) .
Cu1 O6 C21 O5 -1.8(3) 2_465
Cu1 O6 C21 C22 178.16(15) 2_465
Cu1 O7 C23 O8 4.3(3) .
Cu1 O7 C23 C24 -175.32(15) .
Cu1 O8 C23 O7 -3.3(3) 2_465
Cu1 O8 C23 C24 176.34(15) 2_465
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1 PubChem 139161601
