#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/17/7231745.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_7231745
loop_
_publ_author_name
'Lu, Yan-Na'
'Peng, Jun-Ling'
'Zhou, Xia'
'Wu, Jian-Zhong'
'Ou, Yong-Cong'
'Cai, Yue-Peng'
_publ_section_title
;
 Rapid naked-eye luminescence detection of carbonate ion through
 acetonitrile hydrolysis induced europium complexes
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7574
_journal_paper_doi               10.1039/C8CE01414K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C50 H42 Dy2 N8 O14'
_chemical_formula_weight         1303.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.302(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4127(19)
_cell_length_b                   16.033(3)
_cell_length_c                   13.543(2)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.46
_cell_volume                     2411.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2923
_reflns_number_total             4371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01414k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7231742--7231745.cif.'
_cod_original_cell_volume        2411.7(7)
_cod_database_code               7231745
_shelx_shelxl_version_number     2018/3
_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   0.544
_shelx_estimated_absorpt_t_max   0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.0075(6) -0.0961(4) 0.6617(5) 0.0481(17) Uani 1 1 d . .
H1 H -0.046587 -0.120426 0.694976 0.058 Uiso 1 1 calc R U
C2 C 0.0123(6) -0.1266(5) 0.5665(5) 0.058(2) Uani 1 1 d . .
H2 H -0.036929 -0.170427 0.537181 0.069 Uiso 1 1 calc R U
C3 C 0.0908(6) -0.0908(4) 0.5172(5) 0.0534(19) Uani 1 1 d . .
H3 H 0.093759 -0.109445 0.452834 0.064 Uiso 1 1 calc R U
C4 C 0.1657(6) -0.0273(5) 0.5614(5) 0.0496(18) Uani 1 1 d . .
C5 C 0.1590(6) -0.0008(5) 0.6609(5) 0.0493(18) Uani 1 1 d . .
C6 C 0.2425(6) 0.0615(4) 0.7166(5) 0.0443(17) Uani 1 1 d . .
C7 C 0.3067(7) 0.1360(5) 0.8625(6) 0.058(2) Uani 1 1 d . .
H7 H 0.300020 0.150070 0.927565 0.070 Uiso 1 1 calc R U
C8 C 0.4002(7) 0.1707(5) 0.8254(6) 0.061(2) Uani 1 1 d . .
H8 H 0.453327 0.208085 0.864938 0.073 Uiso 1 1 calc R U
C9 C 0.4131(6) 0.1500(5) 0.7324(5) 0.0552(19) Uani 1 1 d . .
H9 H 0.475743 0.172426 0.707571 0.066 Uiso 1 1 calc R U
C10 C 0.3325(6) 0.0951(4) 0.6738(5) 0.0463(17) Uani 1 1 d . .
C11 C 0.3330(6) 0.0710(5) 0.5711(5) 0.0497(18) Uani 1 1 d . .
C12 C 0.2532(6) 0.0135(4) 0.5195(5) 0.0449(17) Uani 1 1 d . .
C13 C 0.3727(6) 0.0585(5) 0.4256(6) 0.0548(19) Uani 1 1 d . .
C14 C 0.4272(7) 0.0693(5) 0.3392(6) 0.058(2) Uani 1 1 d . .
C15 C 0.5309(7) 0.1180(5) 0.3498(6) 0.066(2) Uani 1 1 d . .
C16 C 0.5877(8) 0.1286(6) 0.2699(7) 0.079(3) Uani 1 1 d . .
H16 H 0.657361 0.160497 0.278311 0.095 Uiso 1 1 calc R U
C17 C 0.5389(9) 0.0909(6) 0.1785(8) 0.087(3) Uani 1 1 d . .
H17 H 0.575108 0.098890 0.124331 0.105 Uiso 1 1 calc R U
C18 C 0.4381(8) 0.0419(6) 0.1655(7) 0.081(3) Uani 1 1 d . .
H18 H 0.407724 0.015829 0.103538 0.097 Uiso 1 1 calc R U
C19 C 0.3818(7) 0.0312(5) 0.2447(6) 0.069(2) Uani 1 1 d . .
H19 H 0.313019 -0.001694 0.235352 0.083 Uiso 1 1 calc R U
C20 C -0.0906(8) 0.1548(6) 0.7485(6) 0.061(2) Uani 1 1 d . .
C21 C -0.1632(8) 0.2214(5) 0.6898(6) 0.083(3) Uani 1 1 d . .
H21A H -0.188348 0.259767 0.735247 0.124 Uiso 1 1 calc R U
H21B H -0.232793 0.197518 0.645144 0.124 Uiso 1 1 calc R U
H21C H -0.115935 0.250386 0.650548 0.124 Uiso 1 1 calc R U
C22 C 0.1834(6) -0.0953(5) 1.0046(5) 0.0495(18) Uani 1 1 d . .
C23 C 0.2530(7) -0.1637(5) 1.0657(6) 0.075(2) Uani 1 1 d . .
H23A H 0.200282 -0.209656 1.069382 0.113 Uiso 1 1 calc R U
H23B H 0.287818 -0.143801 1.132910 0.113 Uiso 1 1 calc R U
H23C H 0.315903 -0.181764 1.034196 0.113 Uiso 1 1 calc R U
C24 C -0.1357(6) -0.1281(5) 0.9030(6) 0.0517(18) Uani 1 1 d . .
C25 C -0.1947(8) -0.2056(5) 0.8546(6) 0.077(3) Uani 1 1 d . .
H25A H -0.265922 -0.191124 0.804436 0.115 Uiso 1 1 calc R U
H25B H -0.216052 -0.240414 0.905328 0.115 Uiso 1 1 calc R U
H25C H -0.140027 -0.235035 0.822746 0.115 Uiso 1 1 calc R U
N1 N 0.0768(5) -0.0338(3) 0.7077(4) 0.0480(14) Uani 1 1 d . .
N2 N 0.2268(5) 0.0834(4) 0.8084(4) 0.0503(15) Uani 1 1 d . .
N3 N 0.4097(5) 0.0982(4) 0.5127(5) 0.0579(16) Uani 1 1 d . .
N4 N 0.2782(5) 0.0070(4) 0.4254(4) 0.0512(15) Uani 1 1 d . .
H4 H 0.241235 -0.023663 0.375864 0.061 Uiso 1 1 calc R U
O1 O 0.5827(5) 0.1578(4) 0.4387(5) 0.0802(17) Uani 1 1 d . .
H1H H 0.546001 0.145801 0.482128 0.120 Uiso 1 1 calc R U
O2 O -0.1227(5) 0.0785(3) 0.7329(3) 0.0609(13) Uani 1 1 d . .
O3 O 0.0014(5) 0.1721(3) 0.8143(4) 0.0716(15) Uani 1 1 d . .
O4 O -0.0990(4) 0.0621(3) 0.9631(3) 0.0505(12) Uani 1 1 d . .
O5 O 0.2065(4) -0.0713(3) 0.9249(4) 0.0587(13) Uani 1 1 d . .
O6 O -0.0747(4) -0.0867(3) 0.8535(3) 0.0532(12) Uani 1 1 d . .
O7 O 0.1477(4) 0.1100(3) 1.0097(3) 0.0583(13) Uani 1 1 d . .
Dy1 Dy 0.04709(3) 0.03033(2) 0.87485(2) 0.04405(14) 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'
Dy Dy -0.1892 4.4098 '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
N1 C1 C2 123.3(6) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.5(7) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 120.8(6) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C12 126.3(6) . .
C3 C4 C5 117.8(6) . .
C12 C4 C5 115.8(7) . .
N1 C5 C4 121.2(7) . .
N1 C5 C6 117.7(6) . .
C4 C5 C6 121.1(6) . .
N2 C6 C10 123.4(6) . .
N2 C6 C5 116.4(6) . .
C10 C6 C5 120.2(6) . .
N2 C7 C8 122.6(7) . .
N2 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C9 C8 C7 119.8(7) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 119.6(7) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C10 C6 117.5(6) . .
C9 C10 C11 125.0(6) . .
C6 C10 C11 117.6(6) . .
C12 C11 N3 110.8(6) . .
C12 C11 C10 121.5(6) . .
N3 C11 C10 127.7(7) . .
C11 C12 N4 105.6(6) . .
C11 C12 C4 123.6(6) . .
N4 C12 C4 130.8(7) . .
N3 C13 N4 112.7(6) . .
N3 C13 C14 123.5(7) . .
N4 C13 C14 123.8(7) . .
C15 C14 C19 117.6(7) . .
C15 C14 C13 119.4(8) . .
C19 C14 C13 123.0(7) . .
O1 C15 C16 116.2(8) . .
O1 C15 C14 122.3(7) . .
C16 C15 C14 121.4(9) . .
C17 C16 C15 118.8(9) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C18 C17 C16 121.4(8) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 119.8(9) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C14 120.9(8) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
O3 C20 O2 119.6(7) . .
O3 C20 C21 120.3(8) . .
O2 C20 C21 120.1(8) . .
O3 C20 Dy1 57.9(4) . .
O2 C20 Dy1 61.8(4) . .
C21 C20 Dy1 176.1(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 O4 120.4(7) . 3_557
O5 C22 C23 121.6(6) . .
O4 C22 C23 118.1(7) 3_557 .
O5 C22 Dy1 56.0(4) . .
O4 C22 Dy1 64.5(4) 3_557 .
C23 C22 Dy1 176.3(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 O6 125.0(7) 3_557 .
O7 C24 C25 118.0(7) 3_557 .
O6 C24 C25 116.9(7) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C1 N1 C5 118.2(6) . .
C1 N1 Dy1 121.6(4) . .
C5 N1 Dy1 120.0(5) . .
C7 N2 C6 117.0(6) . .
C7 N2 Dy1 121.2(4) . .
C6 N2 Dy1 121.7(5) . .
C13 N3 C11 104.2(6) . .
C13 N4 C12 106.6(6) . .
C13 N4 H4 126.7 . .
C12 N4 H4 126.7 . .
C15 O1 H1H 109.5 . .
C20 O2 Dy1 91.5(4) . .
C20 O3 Dy1 96.5(5) . .
C22 O4 Dy1 165.0(5) 3_557 .
C22 O4 Dy1 89.5(4) 3_557 3_557
Dy1 O4 Dy1 104.98(17) . 3_557
C22 O5 Dy1 99.1(4) . .
C24 O6 Dy1 138.6(4) . .
C24 O7 Dy1 136.9(4) 3_557 .
O7 Dy1 O6 136.34(15) . .
O7 Dy1 O4 75.89(16) . .
O6 Dy1 O4 76.14(16) . .
O7 Dy1 O5 86.89(17) . .
O6 Dy1 O5 83.11(18) . .
O4 Dy1 O5 125.89(15) . .
O7 Dy1 O3 77.17(18) . .
O6 Dy1 O3 129.81(18) . .
O4 Dy1 O3 81.06(17) . .
O5 Dy1 O3 144.37(18) . .
O7 Dy1 O2 126.16(18) . .
O6 Dy1 O2 79.58(17) . .
O4 Dy1 O2 78.92(15) . .
O5 Dy1 O2 144.88(16) . .
O3 Dy1 O2 52.25(17) . .
O7 Dy1 N2 78.54(17) . .
O6 Dy1 N2 136.95(17) . .
O4 Dy1 N2 146.53(18) . .
O5 Dy1 N2 73.25(17) . .
O3 Dy1 N2 72.45(18) . .
O2 Dy1 N2 99.63(17) . .
O7 Dy1 N1 140.68(17) . .
O6 Dy1 N1 76.33(16) . .
O4 Dy1 N1 142.66(17) . .
O5 Dy1 N1 74.67(16) . .
O3 Dy1 N1 97.93(18) . .
O2 Dy1 N1 71.67(16) . .
N2 Dy1 N1 63.09(18) . .
O7 Dy1 O4 70.89(16) . 3_557
O6 Dy1 O4 69.90(15) . 3_557
O4 Dy1 O4 75.02(17) . 3_557
O5 Dy1 O4 50.90(14) . 3_557
O3 Dy1 O4 143.76(16) . 3_557
O2 Dy1 O4 143.63(16) . 3_557
N2 Dy1 O4 116.08(16) . 3_557
N1 Dy1 O4 117.59(16) . 3_557
O7 Dy1 C20 101.1(2) . .
O6 Dy1 C20 105.1(2) . .
O4 Dy1 C20 78.08(18) . .
O5 Dy1 C20 156.03(18) . .
O3 Dy1 C20 25.6(2) . .
O2 Dy1 C20 26.6(2) . .
N2 Dy1 C20 86.1(2) . .
N1 Dy1 C20 85.29(19) . .
O4 Dy1 C20 153.06(17) 3_557 .
O7 Dy1 C22 78.68(18) . .
O6 Dy1 C22 74.55(18) . .
O4 Dy1 C22 100.97(19) . .
O5 Dy1 C22 24.93(16) . .
O3 Dy1 C22 154.48(19) . .
O2 Dy1 C22 153.27(19) . .
N2 Dy1 C22 94.75(19) . .
N1 Dy1 C22 95.47(18) . .
O4 Dy1 C22 25.99(16) 3_557 .
C20 Dy1 C22 179.0(2) . .
O7 Dy1 Dy1 68.74(11) . 3_557
O6 Dy1 Dy1 68.22(11) . 3_557
O4 Dy1 Dy1 40.01(11) . 3_557
O5 Dy1 Dy1 85.89(11) . 3_557
O3 Dy1 Dy1 116.39(13) . 3_557
O2 Dy1 Dy1 114.95(11) . 3_557
N2 Dy1 Dy1 142.00(12) . 3_557
N1 Dy1 Dy1 141.30(13) . 3_557
O4 Dy1 Dy1 35.01(10) 3_557 3_557
C20 Dy1 Dy1 118.08(14) . 3_557
C22 Dy1 Dy1 60.97(14) . 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.337(8) .
C1 C2 1.391(9) .
C1 H1 0.9300 .
C2 C3 1.361(9) .
C2 H2 0.9300 .
C3 C4 1.375(9) .
C3 H3 0.9300 .
C4 C12 1.418(9) .
C4 C5 1.432(9) .
C5 N1 1.354(8) .
C5 C6 1.465(10) .
C6 N2 1.343(8) .
C6 C10 1.398(9) .
C7 N2 1.330(8) .
C7 C8 1.395(10) .
C7 H7 0.9300 .
C8 C9 1.343(9) .
C8 H8 0.9300 .
C9 C10 1.384(9) .
C9 H9 0.9300 .
C10 C11 1.444(9) .
C11 C12 1.369(9) .
C11 N3 1.379(8) .
C12 N4 1.372(8) .
C13 N3 1.321(9) .
C13 N4 1.357(9) .
C13 C14 1.457(10) .
C14 C15 1.398(10) .
C14 C19 1.405(11) .
C15 O1 1.369(9) .
C15 C16 1.393(10) .
C16 C17 1.375(12) .
C16 H16 0.9300 .
C17 C18 1.371(12) .
C17 H17 0.9300 .
C18 C19 1.382(10) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O3 1.243(9) .
C20 O2 1.280(9) .
C20 C21 1.468(10) .
C20 Dy1 2.854(8) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O5 1.230(8) .
C22 O4 1.263(7) 3_557
C22 C23 1.489(9) .
C22 Dy1 2.882(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O7 1.255(8) 3_557
C24 O6 1.260(8) .
C24 C25 1.492(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
N1 Dy1 2.578(5) .
N2 Dy1 2.567(5) .
N4 H4 0.8600 .
O1 H1H 0.8200 .
O2 Dy1 2.516(5) .
O3 Dy1 2.432(5) .
O4 Dy1 2.321(4) .
O4 Dy1 2.601(4) 3_557
O5 Dy1 2.419(5) .
O6 Dy1 2.314(5) .
O7 Dy1 2.307(4) .
Dy1 Dy1 3.9075(8) 3_557
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
O1 H1H N3 0.82 1.86 2.593(8) 147.8 . yes
N4 H4 O2 0.86 1.96 2.807(8) 166.1 3_556 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139205162
