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#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008575.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_7008575
loop_
_publ_author_name
'Channa, Asif'
'Steed, Jonathan W.'
_publ_section_title
;
 Anion and cation binding by a pendant arm cyclam and its macrobicyclic
 derivatives.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2455
_journal_page_last               2461
_journal_paper_doi               10.1039/b504561d
_journal_year                    2005
_chemical_formula_sum            'C22 H56 N4 O8'
_chemical_formula_weight         504.71
_chemical_name_common            L1.4H2O
_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                91.77(3)
_cell_angle_beta                 90.64(3)
_cell_angle_gamma                111.41(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7258(15)
_cell_length_b                   7.9552(16)
_cell_length_c                   25.987(5)
_cell_measurement_reflns_used    10794
_cell_measurement_temperature    100(2)
_cell_volume                     1485.8(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'XSeed(Barbour 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1.3 phi + omega scans 30 s/o'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7779
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.070(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                4283
_reflns_number_total             5589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504561d.txt
_cod_data_source_block           L1-4H2O
_cod_original_cell_volume        1485.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008575
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O -0.3212(2) 0.2316(2) 0.40414(5) 0.0216(4) Uani 1 1 d . . .
O1B O 0.8125(2) 1.2176(2) 0.10579(5) 0.0225(4) Uani 1 1 d . . .
O2A O 0.0373(2) 0.5628(2) 0.24301(5) 0.0256(4) Uani 1 1 d . . .
O2B O 0.3584(2) 0.7864(2) 0.19919(5) 0.0223(4) Uani 1 1 d . . .
O3 O -0.2833(3) 0.0653(2) 0.31165(7) 0.0322(4) Uani 1 1 d . . .
O4 O 0.0963(3) 0.2263(3) 0.26697(8) 0.0413(5) Uani 1 1 d . . .
O5 O 0.4151(3) 1.1161(2) 0.24524(6) 0.0293(4) Uani 1 1 d . . .
O6 O 0.6857(3) 1.3589(2) 0.18873(6) 0.0274(4) Uani 1 1 d . . .
N1A N -0.7229(2) 0.3156(2) 0.43097(6) 0.0160(4) Uani 1 1 d . . .
N1B N 1.2269(2) 1.1599(2) 0.07018(6) 0.0157(4) Uani 1 1 d . . .
N2A N -0.3434(2) 0.5732(2) 0.39780(6) 0.0157(4) Uani 1 1 d . . .
N2B N 0.8517(2) 0.8856(2) 0.09958(6) 0.0146(4) Uani 1 1 d . . .
C1A C -0.7163(3) 0.4785(3) 0.40472(7) 0.0180(4) Uani 1 1 d . . .
C1B C 1.2235(3) 0.9849(3) 0.08777(7) 0.0169(4) Uani 1 1 d . . .
C2A C -0.5319(3) 0.5648(3) 0.37314(7) 0.0186(5) Uani 1 1 d . . .
C2B C 1.0423(3) 0.8837(3) 0.11959(7) 0.0169(4) Uani 1 1 d . . .
C3A C -0.3108(3) 0.6667(3) 0.44908(7) 0.0169(4) Uani 1 1 d . . .
C3B C 0.8132(3) 0.8125(3) 0.04573(7) 0.0163(4) Uani 1 1 d . . .
C4A C -0.1548(3) 0.6303(3) 0.48195(7) 0.0188(5) Uani 1 1 d . . .
C4B C 0.6414(3) 0.8438(3) 0.01898(7) 0.0180(5) Uani 1 1 d . . .
C5A C -0.8892(3) 0.2607(3) 0.46683(7) 0.0185(5) Uani 1 1 d . . .
C5B C 1.3952(3) 1.2387(3) 0.03572(7) 0.0173(4) Uani 1 1 d . . .
C6A C -0.7417(3) 0.1668(3) 0.39396(7) 0.0211(5) Uani 1 1 d . . .
C6B C 1.2366(3) 1.2867(3) 0.11338(7) 0.0188(5) Uani 1 1 d . . .
C7A C -0.6633(3) 0.0298(3) 0.41672(9) 0.0257(5) Uani 1 1 d . . .
C7B C 1.1540(3) 1.4294(3) 0.09790(8) 0.0226(5) Uani 1 1 d . . .
C8A C -0.4553(3) 0.1195(3) 0.43968(8) 0.0221(5) Uani 1 1 d . . .
C8B C 0.9476(3) 1.3470(3) 0.07395(8) 0.0217(5) Uani 1 1 d . . .
C9A C -0.1765(3) 0.6705(3) 0.36437(7) 0.0180(5) Uani 1 1 d . . .
C9B C 0.6898(3) 0.7758(3) 0.13233(7) 0.0170(5) Uani 1 1 d . . .
C10A C -0.1640(3) 0.5652(3) 0.31537(7) 0.0201(5) Uani 1 1 d . . .
C10B C 0.7100(3) 0.8365(3) 0.18870(7) 0.0189(5) Uani 1 1 d . . .
C11A C 0.0260(3) 0.6641(3) 0.28851(7) 0.0211(5) Uani 1 1 d . . .
C11B C 0.5209(3) 0.7393(3) 0.21707(7) 0.0207(5) Uani 1 1 d . . .
H1A1 H -0.837(4) 0.455(3) 0.3827(9) 0.031(6) Uiso 1 1 d . . .
H1A2 H -0.726(3) 0.567(3) 0.4313(9) 0.028(6) Uiso 1 1 d . . .
H1B1 H 1.346(3) 0.991(3) 0.1083(9) 0.024(6) Uiso 1 1 d . . .
H1B2 H 1.233(3) 0.912(3) 0.0559(9) 0.024(6) Uiso 1 1 d . . .
H2A1 H -0.525(4) 0.686(4) 0.3652(9) 0.035(7) Uiso 1 1 d . . .
H2A2 H -0.545(3) 0.501(3) 0.3396(9) 0.027(6) Uiso 1 1 d . . .
H2B1 H 1.061(3) 0.936(3) 0.1553(8) 0.017(5) Uiso 1 1 d . . .
H2B2 H 1.032(3) 0.753(3) 0.1220(9) 0.023(6) Uiso 1 1 d . . .
H3A H -0.374(5) 0.087(4) 0.2966(12) 0.055(10) Uiso 1 1 d . . .
H3A1 H -0.269(3) 0.802(3) 0.4454(8) 0.019(6) Uiso 1 1 d . . .
H3A2 H -0.437(3) 0.634(3) 0.4663(8) 0.022(6) Uiso 1 1 d . . .
H3B H -0.289(4) 0.116(4) 0.3397(12) 0.046(9) Uiso 1 1 d . . .
H3B1 H 0.934(3) 0.873(3) 0.0278(8) 0.021(6) Uiso 1 1 d . . .
H3B2 H 0.792(3) 0.679(3) 0.0449(8) 0.020(6) Uiso 1 1 d . . .
H4A H -0.006(6) 0.177(5) 0.2789(14) 0.069(12) Uiso 1 1 d . . .
H4A1 H -0.201(3) 0.502(3) 0.4883(8) 0.014(5) Uiso 1 1 d . . .
H4A2 H -0.032(3) 0.659(3) 0.4643(9) 0.024(6) Uiso 1 1 d . . .
H4B H 0.084(4) 0.309(5) 0.2566(12) 0.048(10) Uiso 1 1 d . . .
H4B1 H 0.514(3) 0.796(3) 0.0380(9) 0.025(6) Uiso 1 1 d . . .
H4B2 H 0.660(3) 0.977(4) 0.0193(9) 0.028(6) Uiso 1 1 d . . .
H5A H 0.320(5) 1.142(4) 0.2527(11) 0.044(9) Uiso 1 1 d . . .
H5A1 H -1.014(3) 0.263(3) 0.4501(9) 0.024(6) Uiso 1 1 d . . .
H5A2 H -0.920(3) 0.129(3) 0.4753(8) 0.021(6) Uiso 1 1 d . . .
H5B H 0.485(5) 1.201(5) 0.2282(12) 0.052(9) Uiso 1 1 d . . .
H5B1 H 1.421(3) 1.376(3) 0.0349(9) 0.029(6) Uiso 1 1 d . . .
H5B2 H 1.522(3) 1.229(3) 0.0499(8) 0.020(6) Uiso 1 1 d . . .
H6A H 0.722(4) 1.310(4) 0.1656(12) 0.042(8) Uiso 1 1 d . . .
H6A1 H -0.881(3) 0.105(3) 0.3807(8) 0.021(6) Uiso 1 1 d . . .
H6A2 H -0.665(3) 0.216(3) 0.3627(8) 0.012(5) Uiso 1 1 d . . .
H6B H 0.793(5) 1.423(4) 0.2061(12) 0.047(9) Uiso 1 1 d . . .
H6B1 H 1.154(3) 1.217(3) 0.1425(8) 0.016(5) Uiso 1 1 d . . .
H6B2 H 1.366(4) 1.348(3) 0.1280(9) 0.031(7) Uiso 1 1 d . . .
H7A1 H -0.749(4) -0.037(4) 0.4435(10) 0.035(7) Uiso 1 1 d . . .
H7A2 H -0.660(4) -0.056(4) 0.3872(10) 0.034(7) Uiso 1 1 d . . .
H7B1 H 1.156(3) 1.500(3) 0.1276(9) 0.024(6) Uiso 1 1 d . . .
H7B2 H 1.244(3) 1.515(3) 0.0729(8) 0.021(6) Uiso 1 1 d . . .
H8A1 H -0.399(3) 0.025(3) 0.4494(8) 0.022(6) Uiso 1 1 d . . .
H8A2 H -0.455(3) 0.183(3) 0.4703(9) 0.022(6) Uiso 1 1 d . . .
H8B1 H 0.947(3) 1.294(3) 0.0395(9) 0.027(6) Uiso 1 1 d . . .
H8B2 H 0.893(3) 1.437(3) 0.0684(9) 0.024(6) Uiso 1 1 d . . .
H9A1 H -0.184(4) 0.791(4) 0.3549(10) 0.036(7) Uiso 1 1 d . . .
H9A2 H -0.058(4) 0.690(3) 0.3824(9) 0.027(6) Uiso 1 1 d . . .
H9B1 H 0.677(3) 0.645(3) 0.1311(9) 0.026(6) Uiso 1 1 d . . .
H9B2 H 0.569(3) 0.780(3) 0.1211(8) 0.013(5) Uiso 1 1 d . . .
H10A H -0.165(3) 0.444(3) 0.3255(9) 0.030(6) Uiso 1 1 d . . .
H10B H -0.271(4) 0.545(3) 0.2900(10) 0.032(7) Uiso 1 1 d . . .
H10C H 0.818(3) 0.808(3) 0.2044(9) 0.023(6) Uiso 1 1 d . . .
H10D H 0.740(3) 0.963(3) 0.1934(9) 0.025(6) Uiso 1 1 d . . .
H11A H 0.028(3) 0.781(3) 0.2784(9) 0.024(6) Uiso 1 1 d . . .
H11B H 0.138(4) 0.682(3) 0.3104(10) 0.034(7) Uiso 1 1 d . . .
H11C H 0.544(3) 0.758(3) 0.2534(9) 0.020(6) Uiso 1 1 d . . .
H11D H 0.481(3) 0.599(3) 0.2081(9) 0.025(6) Uiso 1 1 d . . .
H22 H -0.338(4) 0.324(4) 0.4045(10) 0.033(7) Uiso 1 1 d . . .
H46 H 0.837(4) 1.115(4) 0.1014(10) 0.036(7) Uiso 1 1 d . . .
H54 H 0.367(5) 0.888(5) 0.2153(13) 0.064(10) Uiso 1 1 d . . .
H56 H 0.130(4) 0.626(4) 0.2290(11) 0.048(9) Uiso 1 1 d . . .
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'
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
C6A N1A C1A 111.30(15) . . ?
C6A N1A C5A 109.81(16) . . ?
C1A N1A C5A 108.40(16) . . ?
C1B N1B C6B 112.08(14) . . ?
C1B N1B C5B 108.23(16) . . ?
C6B N1B C5B 110.29(15) . . ?
C3A N2A C9A 108.15(15) . . ?
C3A N2A C2A 111.01(16) . . ?
C9A N2A C2A 112.60(14) . . ?
C3B N2B C9B 108.30(15) . . ?
C3B N2B C2B 110.54(15) . . ?
C9B N2B C2B 112.60(14) . . ?
N1A C1A C2A 112.59(17) . . ?
N1B C1B C2B 111.86(16) . . ?
N2A C2A C1A 118.55(15) . . ?
N2B C2B C1B 118.47(14) . . ?
N2A C3A C4A 112.51(17) . . ?
N2B C3B C4B 113.54(16) . . ?
C5A C4A C3A 112.21(18) 2_466 . ?
C5B C4B C3B 111.26(17) 2_775 . ?
C4A C5A N1A 112.40(16) 2_466 . ?
C4B C5B N1B 112.53(16) 2_775 . ?
N1A C6A C7A 111.47(16) . . ?
N1B C6B C7B 111.40(16) . . ?
C6A C7A C8A 114.26(18) . . ?
C6B C7B C8B 114.63(17) . . ?
O1A C8A C7A 114.60(16) . . ?
O1B C8B C7B 114.93(16) . . ?
C10A C9A N2A 114.66(17) . . ?
C10B C9B N2B 114.15(16) . . ?
C9A C10A C11A 110.16(17) . . ?
C9B C10B C11B 110.14(17) . . ?
O2A C11A C10A 109.64(17) . . ?
O2B C11B C10B 115.55(15) . . ?
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
O1A C8A 1.456(3) . ?
O1B C8B 1.456(3) . ?
O2A C11A 1.432(2) . ?
O2B C11B 1.508(3) . ?
N1A C6A 1.466(3) . ?
N1A C1A 1.467(2) . ?
N1A C5A 1.533(3) . ?
N1B C1B 1.470(2) . ?
N1B C6B 1.469(2) . ?
N1B C5B 1.533(3) . ?
N2A C3A 1.479(2) . ?
N2A C9A 1.534(3) . ?
N2A C2A 1.562(3) . ?
N2B C3B 1.483(2) . ?
N2B C9B 1.524(3) . ?
N2B C2B 1.562(3) . ?
C1A C2A 1.588(3) . ?
C1B C2B 1.592(3) . ?
C3A C4A 1.585(3) . ?
C3B C4B 1.593(3) . ?
C4A C5A 1.530(3) 2_466 ?
C4B C5B 1.526(3) 2_775 ?
C5A C4A 1.530(3) 2_466 ?
C5B C4B 1.526(3) 2_775 ?
C6A C7A 1.555(3) . ?
C6B C7B 1.553(3) . ?
C7A C8A 1.601(3) . ?
C7B C8B 1.597(3) . ?
C9A C10A 1.526(3) . ?
C9B C10B 1.517(3) . ?
C10A C11A 1.573(3) . ?
C10B C11B 1.584(3) . ?
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
O3 H3B O1A 0.83(3) 1.95(3) 2.777(2) 176(3) .
O3 H3A O5 0.88(3) 2.17(3) 3.035(3) 168(3) 1_445
O4 H4A O3 0.82(4) 2.19(4) 3.003(3) 175(4) .
O4 H4B O2A 0.76(4) 2.21(4) 2.958(3) 168(3) .
O5 H5A O4 0.86(4) 2.10(4) 2.954(3) 175(3) 1_565
O5 H5B O6 0.84(3) 1.93(3) 2.748(3) 165(3) .
O6 H6A O1B 0.81(3) 1.94(3) 2.752(2) 174(3) .
O6 H6B O2A 0.91(3) 2.02(3) 2.925(3) 178(3) 1_665
O1A H22 N2A 0.79(3) 2.01(3) 2.794(2) 170(3) .
O1B H46 N2B 0.91(3) 1.87(3) 2.766(2) 170(2) .
O2B H54 O5 0.88(4) 1.86(4) 2.731(2) 172(3) .
O2A H56 O2B 0.81(3) 1.95(3) 2.753(2) 176(3) .
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
C6A N1A C1A C2A -68.0(2) . . . . ?
C5A N1A C1A C2A 171.17(16) . . . . ?
C6B N1B C1B C2B 63.6(2) . . . . ?
C5B N1B C1B C2B -174.60(15) . . . . ?
C3A N2A C2A C1A -55.0(2) . . . . ?
C9A N2A C2A C1A -176.41(16) . . . . ?
N1A C1A C2A N2A -41.2(2) . . . . ?
C3B N2B C2B C1B 55.9(2) . . . . ?
C9B N2B C2B C1B 177.14(16) . . . . ?
N1B C1B C2B N2B 42.0(2) . . . . ?
C9A N2A C3A C4A -72.4(2) . . . . ?
C2A N2A C3A C4A 163.59(16) . . . . ?
C9B N2B C3B C4B 67.08(19) . . . . ?
C2B N2B C3B C4B -169.13(15) . . . . ?
N2A C3A C4A C5A 175.44(16) . . . 2_466 ?
N2B C3B C4B C5B -178.38(15) . . . 2_775 ?
C6A N1A C5A C4A 156.77(16) . . . 2_466 ?
C1A N1A C5A C4A -81.5(2) . . . 2_466 ?
C1B N1B C5B C4B 80.08(19) . . . 2_775 ?
C6B N1B C5B C4B -156.99(16) . . . 2_775 ?
C1A N1A C6A C7A 154.73(18) . . . . ?
C5A N1A C6A C7A -85.2(2) . . . . ?
C1B N1B C6B C7B -154.60(18) . . . . ?
C5B N1B C6B C7B 84.7(2) . . . . ?
N1A C6A C7A C8A -52.5(2) . . . . ?
N1B C6B C7B C8B 53.9(2) . . . . ?
C6A C7A C8A O1A -53.7(2) . . . . ?
C6B C7B C8B O1B 54.6(2) . . . . ?
C3A N2A C9A C10A 165.37(17) . . . . ?
C2A N2A C9A C10A -71.6(2) . . . . ?
C3B N2B C9B C10B -179.72(16) . . . . ?
C2B N2B C9B C10B 57.7(2) . . . . ?
N2A C9A C10A C11A -171.79(16) . . . . ?
N2B C9B C10B C11B 169.63(16) . . . . ?
C9A C10A C11A O2A 179.19(17) . . . . ?
C9B C10B C11B O2B -64.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139153303
