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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/98/4309839.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_4309839
loop_
_publ_author_name
'Rosely A. Peralta'
'Ademir Neves'
'Adailton J. Bortoluzzi'
'Annelise Casellato'
'Ademir dos Anjos'
'Alessandra Greatti'
'Fernando R. Xavier'
'Bruno Szpoganicz'
_publ_section_title
;
First-Transition-Metal Complexes Containing the Ligands
6-Amino-6-methylperhydro-1,4-diazepine (AAZ) and a New Functionalized
Derivative: Can AAZ Act as a Mimetic Ligand for 1,4,7-Triazacyclononane?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7690
_journal_page_last               7692
_journal_paper_doi               10.1021/ic050755c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C31 H39 Cl Fe N5 O9 Zn'
_chemical_formula_weight         782.34
_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                98.03(2)
_cell_angle_beta                 99.01(1)
_cell_angle_gamma                115.28(1)
_cell_formula_units_Z            2
_cell_length_a                   11.561(3)
_cell_length_b                   12.747(2)
_cell_length_c                   13.333(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      5.15
_cell_volume                     1707.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6353
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0501
_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)+(0.0751P)²+0.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                3765
_reflns_number_total             6068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050755csi20050512_011941_1.cif
_cod_data_source_block           complex3
_cod_database_code               4309839
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
Fe1 Fe 0.55758(6) 0.22476(6) 0.77439(5) 0.0382(2) Uani 1 1 d . . .
Zn1 Zn 0.79568(6) 0.24251(5) 0.93004(5) 0.04159(19) Uani 1 1 d . . .
O1 O 0.7557(3) 0.3400(3) 0.8207(2) 0.0386(8) Uani 1 1 d . . .
N1 N 0.5323(4) 0.3470(3) 0.6827(3) 0.0398(10) Uani 1 1 d . . .
C2 C 0.6488(5) 0.4664(4) 0.7181(4) 0.0474(13) Uani 1 1 d . . .
H2A H 0.6576 0.4974 0.7911 0.057 Uiso 1 1 calc R . .
H2B H 0.6331 0.5197 0.6790 0.057 Uiso 1 1 calc R . .
C3 C 1.0197(5) 0.3668(5) 0.8230(4) 0.0424(12) Uani 1 1 d . . .
H3 H 1.1043 0.3824 0.8169 0.051 Uiso 1 1 calc R . .
N4 N 0.9728(4) 0.3011(4) 0.8843(3) 0.0421(10) Uani 1 1 d . . .
C11 C 0.7772(5) 0.4677(4) 0.7059(4) 0.0381(11) Uani 1 1 d . . .
C12 C 0.8275(4) 0.4063(4) 0.7644(4) 0.0362(11) Uani 1 1 d . . .
C13 C 0.9549(5) 0.4197(4) 0.7617(4) 0.0376(11) Uani 1 1 d . . .
C14 C 1.0275(5) 0.4965(5) 0.7036(4) 0.0475(13) Uani 1 1 d . . .
H14 H 1.1118 0.5061 0.7032 0.057 Uiso 1 1 calc R . .
C15 C 0.9794(5) 0.5581(5) 0.6471(4) 0.0497(13) Uani 1 1 d . . .
C16 C 0.8523(5) 0.5418(4) 0.6493(4) 0.0471(13) Uani 1 1 d . . .
H16 H 0.8171 0.5819 0.6116 0.056 Uiso 1 1 calc R . .
C17 C 1.0600(6) 0.6437(6) 0.5889(5) 0.0724(18) Uani 1 1 d . . .
H17A H 1.0093 0.6780 0.5557 0.109 Uiso 1 1 calc R . .
H17B H 1.0839 0.6020 0.5369 0.109 Uiso 1 1 calc R . .
H17C H 1.1384 0.7059 0.6369 0.109 Uiso 1 1 calc R . .
O20 O 0.3744(3) 0.1258(3) 0.7295(3) 0.0503(9) Uani 1 1 d . . .
C20 C 0.4169(5) 0.3651(5) 0.7048(4) 0.0512(14) Uani 1 1 d . . .
H20A H 0.4355 0.3981 0.7789 0.061 Uiso 1 1 calc R . .
H20B H 0.4091 0.4234 0.6682 0.061 Uiso 1 1 calc R . .
C21 C 0.2871(5) 0.2539(5) 0.6734(4) 0.0485(13) Uani 1 1 d . . .
C22 C 0.2707(5) 0.1437(5) 0.6921(4) 0.0462(13) Uani 1 1 d . . .
C23 C 0.1449(5) 0.0484(5) 0.6720(4) 0.0588(15) Uani 1 1 d . . .
H23 H 0.1340 -0.0247 0.6848 0.071 Uiso 1 1 calc R . .
C24 C 0.0355(6) 0.0635(7) 0.6325(5) 0.0726(19) Uani 1 1 d . . .
H24 H -0.0486 0.0005 0.6203 0.087 Uiso 1 1 calc R . .
C25 C 0.0506(6) 0.1695(7) 0.6117(5) 0.077(2) Uani 1 1 d . . .
H25 H -0.0230 0.1780 0.5839 0.092 Uiso 1 1 calc R . .
C26 C 0.1748(5) 0.2643(6) 0.6319(5) 0.0604(16) Uani 1 1 d . . .
H26 H 0.1840 0.3364 0.6176 0.072 Uiso 1 1 calc R . .
C30 C 0.5077(5) 0.2974(4) 0.5696(4) 0.0416(12) Uani 1 1 d . . .
H30A H 0.5393 0.3622 0.5344 0.050 Uiso 1 1 calc R . .
H30B H 0.4136 0.2496 0.5404 0.050 Uiso 1 1 calc R . .
C31 C 0.5765(4) 0.2208(4) 0.5508(4) 0.0381(11) Uani 1 1 d . . .
N32 N 0.6015(3) 0.1736(3) 0.6294(3) 0.0352(9) Uani 1 1 d . . .
C33 C 0.6567(5) 0.1007(4) 0.6161(4) 0.0415(12) Uani 1 1 d . . .
H33 H 0.6764 0.0690 0.6712 0.050 Uiso 1 1 calc R . .
C34 C 0.6848(5) 0.0717(4) 0.5227(4) 0.0465(13) Uani 1 1 d . . .
H34 H 0.7221 0.0202 0.5148 0.056 Uiso 1 1 calc R . .
C35 C 0.6577(5) 0.1189(4) 0.4419(4) 0.0475(13) Uani 1 1 d . . .
H35 H 0.6761 0.0998 0.3784 0.057 Uiso 1 1 calc R . .
C36 C 0.6019(5) 0.1963(4) 0.4558(4) 0.0444(12) Uani 1 1 d . . .
H36 H 0.5826 0.2300 0.4021 0.053 Uiso 1 1 calc R . .
C41 C 1.0512(5) 0.2579(5) 0.9502(4) 0.0443(12) Uani 1 1 d . . .
C42 C 1.0660(5) 0.3187(5) 1.0617(4) 0.0522(14) Uani 1 1 d . . .
H42A H 1.1109 0.2902 1.1102 0.063 Uiso 1 1 calc R . .
H42B H 1.1196 0.4041 1.0726 0.063 Uiso 1 1 calc R . .
N43 N 0.9372(4) 0.2945(4) 1.0826(3) 0.0488(11) Uani 1 1 d . . .
H43 H 0.9412 0.3638 1.1238 0.059 Uiso 1 1 d R . .
C44 C 0.8809(7) 0.1954(6) 1.1319(5) 0.0690(18) Uani 1 1 d . . .
H44A H 0.8040 0.1946 1.1530 0.083 Uiso 1 1 calc R . .
H44B H 0.9449 0.2066 1.1941 0.083 Uiso 1 1 calc R . .
C45 C 0.8418(7) 0.0776(6) 1.0600(5) 0.0710(18) Uani 1 1 d . . .
H45A H 0.9040 0.0482 1.0822 0.085 Uiso 1 1 calc R . .
H45B H 0.7553 0.0202 1.0641 0.085 Uiso 1 1 calc R . .
N46 N 0.8386(4) 0.0888(4) 0.9503(4) 0.0533(12) Uani 1 1 d . . .
H46 H 0.7747 0.0197 0.9040 0.064 Uiso 1 1 d R . .
C47 C 0.9681(5) 0.1237(5) 0.9269(4) 0.0518(14) Uani 1 1 d . . .
H47A H 0.9558 0.0905 0.8538 0.062 Uiso 1 1 calc R . .
H47B H 1.0149 0.0902 0.9679 0.062 Uiso 1 1 calc R . .
C48 C 1.1877(5) 0.2876(6) 0.9318(5) 0.0676(17) Uani 1 1 d . . .
H48A H 1.1788 0.2492 0.8618 0.101 Uiso 1 1 calc R . .
H48B H 1.2321 0.2598 0.9803 0.101 Uiso 1 1 calc R . .
H48C H 1.2379 0.3723 0.9419 0.101 Uiso 1 1 calc R . .
O51 O 0.6121(3) 0.1214(3) 0.8378(3) 0.0442(8) Uani 1 1 d . . .
C52 C 0.5279(6) 0.0168(6) 0.8612(6) 0.085(2) Uani 1 1 d . . .
H52A H 0.5783 -0.0190 0.8923 0.127 Uiso 1 1 calc R . .
H52B H 0.4659 -0.0376 0.7984 0.127 Uiso 1 1 calc R . .
H52C H 0.4814 0.0344 0.9093 0.127 Uiso 1 1 calc R . .
O61 O 0.5430(3) 0.3123(3) 0.9073(3) 0.0526(9) Uani 1 1 d . . .
O62 O 0.7039(4) 0.3121(4) 1.0247(3) 0.0664(11) Uani 1 1 d . . .
C63 C 0.6069(6) 0.3315(5) 0.9997(4) 0.0530(14) Uani 1 1 d . . .
C64 C 0.5615(6) 0.3801(6) 1.0867(5) 0.077(2) Uani 1 1 d . . .
H64A H 0.4861 0.3896 1.0577 0.116 Uiso 1 1 calc R . .
H64B H 0.6313 0.4560 1.1261 0.116 Uiso 1 1 calc R . .
H64C H 0.5382 0.3257 1.1317 0.116 Uiso 1 1 calc R . .
Cl1 Cl 0.70985(17) -0.19794(13) 0.73078(13) 0.0666(4) Uani 1 1 d . . .
O1P O 0.5848(6) -0.2989(4) 0.6891(5) 0.125(2) Uani 1 1 d . . .
O2P O 0.7136(5) -0.0962(4) 0.7032(5) 0.117(2) Uani 1 1 d . . .
O3P O 0.8031(9) -0.2215(7) 0.6954(8) 0.206(5) Uani 1 1 d . . .
O4P O 0.7391(8) -0.1801(6) 0.8391(5) 0.153(3) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O20 Fe1 O51 100.39(14) . . y
O20 Fe1 O61 93.21(15) . . y
O51 Fe1 O61 96.34(15) . . y
O20 Fe1 O1 176.85(14) . . y
O51 Fe1 O1 82.75(13) . . y
O61 Fe1 O1 86.12(14) . . y
O20 Fe1 N32 95.68(15) . . y
O51 Fe1 N32 92.06(14) . . y
O61 Fe1 N32 166.48(15) . . y
O1 Fe1 N32 84.45(13) . . y
O20 Fe1 N1 88.33(15) . . y
O51 Fe1 N1 166.40(15) . . y
O61 Fe1 N1 93.55(15) . . y
O1 Fe1 N1 88.65(13) . . y
N32 Fe1 N1 76.58(14) . . y
O51 Zn1 N4 126.16(15) . . y
O51 Zn1 O62 89.02(15) . . y
N4 Zn1 O62 138.53(17) . . y
O51 Zn1 O1 77.00(12) . . y
N4 Zn1 O1 82.16(14) . . y
O62 Zn1 O1 86.18(14) . . y
O51 Zn1 N43 145.69(15) . . y
N4 Zn1 N43 79.37(16) . . y
O62 Zn1 N43 80.77(15) . . y
O1 Zn1 N43 134.11(14) . . y
O51 Zn1 N46 88.80(15) . . y
N4 Zn1 N46 81.33(16) . . y
O62 Zn1 N46 125.30(17) . . y
O1 Zn1 N46 145.55(15) . . y
N43 Zn1 N46 71.40(16) . . y
C12 O1 Fe1 126.3(3) . . y
C12 O1 Zn1 132.5(3) . . y
Fe1 O1 Zn1 93.86(13) . . y
C30 N1 C2 111.6(4) . . ?
C30 N1 C20 110.1(4) . . ?
C2 N1 C20 105.8(4) . . ?
C30 N1 Fe1 110.7(3) . . ?
C2 N1 Fe1 110.3(3) . . ?
C20 N1 Fe1 108.3(3) . . ?
N1 C2 C11 114.5(4) . . ?
N4 C3 C13 126.4(5) . . ?
C3 N4 C41 122.4(4) . . ?
C3 N4 Zn1 133.0(3) . . ?
C41 N4 Zn1 104.4(3) . . ?
C16 C11 C12 120.6(5) . . ?
C16 C11 C2 119.8(4) . . ?
C12 C11 C2 119.0(4) . . ?
O1 C12 C11 119.1(4) . . ?
O1 C12 C13 122.5(4) . . ?
C11 C12 C13 118.3(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 C3 117.5(4) . . ?
C12 C13 C3 123.3(5) . . ?
C15 C14 C13 123.0(5) . . ?
C14 C15 C16 117.1(5) . . ?
C14 C15 C17 122.5(5) . . ?
C16 C15 C17 120.3(5) . . ?
C11 C16 C15 122.0(5) . . ?
C22 O20 Fe1 134.1(3) . . y
C21 C20 N1 114.6(4) . . ?
C26 C21 C22 118.3(5) . . ?
C26 C21 C20 117.6(5) . . ?
C22 C21 C20 123.8(4) . . ?
O20 C22 C23 118.0(5) . . ?
O20 C22 C21 121.8(4) . . ?
C23 C22 C21 120.2(5) . . ?
C24 C23 C22 119.5(6) . . ?
C25 C24 C23 120.7(6) . . ?
C24 C25 C26 120.1(6) . . ?
C25 C26 C21 121.1(6) . . ?
N1 C30 C31 111.2(4) . . ?
N32 C31 C36 123.0(4) . . ?
N32 C31 C30 115.8(4) . . ?
C36 C31 C30 121.0(5) . . ?
C31 N32 C33 118.8(4) . . ?
C31 N32 Fe1 117.8(3) . . ?
C33 N32 Fe1 123.4(3) . . ?
N32 C33 C34 121.5(5) . . ?
C35 C34 C33 119.6(5) . . ?
C34 C35 C36 119.1(5) . . ?
C31 C36 C35 117.9(5) . . ?
N4 C41 C47 105.3(4) . . ?
N4 C41 C42 104.3(4) . . ?
C47 C41 C42 112.6(5) . . ?
N4 C41 C48 115.7(4) . . ?
C47 C41 C48 109.7(4) . . ?
C42 C41 C48 109.2(4) . . ?
N43 C42 C41 111.2(4) . . ?
C44 N43 C42 115.3(4) . . ?
C44 N43 Zn1 105.1(4) . . ?
C42 N43 Zn1 107.4(3) . . ?
N43 C44 C45 112.0(5) . . ?
N46 C45 C44 111.3(5) . . ?
C47 N46 C45 112.1(5) . . ?
C47 N46 Zn1 104.1(3) . . ?
C45 N46 Zn1 108.2(3) . . ?
N46 C47 C41 112.6(4) . . ?
C52 O51 Fe1 125.1(3) . . ?
C52 O51 Zn1 125.0(3) . . ?
Fe1 O51 Zn1 101.09(14) . . y
C63 O61 Fe1 127.8(3) . . y
C63 O62 Zn1 129.9(4) . . y
O62 C63 O61 125.2(5) . . ?
O62 C63 C64 117.5(5) . . ?
O61 C63 C64 117.3(5) . . ?
O3P Cl1 O2P 109.3(4) . . ?
O3P Cl1 O4P 108.0(6) . . ?
O2P Cl1 O4P 109.8(4) . . ?
O3P Cl1 O1P 108.7(5) . . ?
O2P Cl1 O1P 112.4(3) . . ?
O4P Cl1 O1P 108.4(4) . . ?
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
Fe1 O20 1.883(3) . y
Fe1 O51 1.924(3) . y
Fe1 O61 2.029(3) . y
Fe1 O1 2.053(3) . y
Fe1 N32 2.157(4) . y
Fe1 N1 2.195(4) . y
Zn1 O51 2.063(3) . y
Zn1 N4 2.082(4) . y
Zn1 O62 2.101(4) . y
Zn1 O1 2.161(3) . y
Zn1 N43 2.216(4) . y
Zn1 N46 2.257(4) . y
FE1 ZN1 3.079(1) . y
O1 C12 1.319(5) . ?
N1 C30 1.483(6) . ?
N1 C2 1.484(6) . ?
N1 C20 1.512(6) . ?
C2 C11 1.513(7) . ?
C3 N4 1.267(6) . y
C3 C13 1.442(7) . ?
N4 C41 1.486(6) . ?
C11 C16 1.386(7) . ?
C11 C12 1.406(6) . ?
C12 C13 1.414(6) . ?
C13 C14 1.406(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.399(7) . ?
C15 C17 1.502(7) . ?
O20 C22 1.346(6) . ?
C20 C21 1.503(7) . ?
C21 C26 1.397(7) . ?
C21 C22 1.399(7) . ?
C22 C23 1.393(7) . ?
C23 C24 1.392(8) . ?
C24 C25 1.361(9) . ?
C25 C26 1.379(8) . ?
C30 C31 1.518(6) . ?
C31 N32 1.332(6) . ?
C31 C36 1.369(7) . ?
N32 C33 1.341(6) . ?
C33 C34 1.376(7) . ?
C34 C35 1.363(7) . ?
C35 C36 1.398(7) . ?
C41 C47 1.517(7) . ?
C41 C42 1.524(7) . ?
C41 C48 1.526(7) . ?
C42 N43 1.468(7) . ?
N43 C44 1.455(7) . ?
C44 C45 1.503(9) . ?
C45 N46 1.485(7) . ?
N46 C47 1.467(6) . ?
O51 C52 1.388(6) . ?
O61 C63 1.265(6) . ?
O62 C63 1.254(6) . ?
C63 C64 1.507(7) . ?
Cl1 O3P 1.368(7) . ?
Cl1 O2P 1.382(5) . ?
Cl1 O4P 1.393(6) . ?
Cl1 O1P 1.419(5) . ?
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
N46 H46 O4P 0.92 2.40 3.154(8) 138.2 . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337068
