#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/16/2201615.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_2201615
loop_
_publ_author_name
'Woltz, James'
'Westcott, Barry L.'
'Crundwell, Guy'
'Zeller, Matthias'
'Hunter, Allen D.'
'Sommerer, Shaun O.'
_publ_section_title
;
 Bis(di-2-pyridylmethanediol-κ²N,N')iron(III) nitrate
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m609
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536802017798
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe (C11 H10 N2 O2)2] N O3, 2H2 O'
_chemical_formula_moiety         'C22 H22 Fe N5 O9'
_chemical_formula_sum            'C22 H22 Fe N5 O9'
_chemical_formula_weight         556.30
_chemical_name_common
;
bis(di-2-pyridylmethanediol-N,N')iron(III) nitrate dihydrate
;
_chemical_name_systematic
;
bis(bis(2-Pyridyl)(hydroxy)methanolato-O,N,N')-iron(III)
nitrate dihydrate
;
_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
_cell_angle_alpha                103.703(2)
_cell_angle_beta                 105.009(2)
_cell_angle_gamma                94.870(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7813(10)
_cell_length_b                   8.8586(10)
_cell_length_c                   16.1136(18)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     1161.9(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9820
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.899329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            orange--yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0557P)²+0.7918P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                4609
_reflns_number_total             5174
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_geom_bond_publ_flag' value
'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (117
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2201615
_cod_database_fobs_code          2201615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Fe1 0.0000 0.5000 0.0000 0.01265(11) Uani d S 1 . . Fe
O1 0.21972(17) 0.55349(17) 0.02537(10) 0.0163(3) Uani d . 1 . . O
C6 0.2350(2) 0.6899(2) -0.00505(14) 0.0152(4) Uani d . 1 . . C
O2 0.38930(17) 0.75839(18) 0.00981(10) 0.0190(3) Uani d . 1 . . O
H2A 0.4320 0.7010 -0.0242 0.029 Uiso calc R 1 . . H
N1 0.0129(2) 0.7257(2) 0.04898(11) 0.0154(4) Uani d . 1 . . N
C1 -0.0814(3) 0.8030(3) 0.09190(15) 0.0204(4) Uani d . 1 . . C
H1A -0.1778 0.7477 0.0934 0.024 Uiso calc R 1 . . H
C2 -0.0399(3) 0.9619(3) 0.13390(16) 0.0254(5) Uani d . 1 . . C
H2B -0.1067 1.0155 0.1648 0.030 Uiso calc R 1 . . H
C3 0.0992(3) 1.0424(3) 0.13077(16) 0.0251(5) Uani d . 1 . . C
H3A 0.1294 1.1516 0.1599 0.030 Uiso calc R 1 . . H
C4 0.1952(3) 0.9626(3) 0.08458(15) 0.0211(5) Uani d . 1 . . C
H4A 0.2905 1.0160 0.0806 0.025 Uiso calc R 1 . . H
C5 0.1476(2) 0.8040(2) 0.04484(14) 0.0156(4) Uani d . 1 . . C
N2 0.0005(2) 0.5440(2) -0.11285(11) 0.0142(3) Uani d . 1 . . N
C7 0.1356(2) 0.6381(2) -0.10328(14) 0.0151(4) Uani d . 1 . . C
C8 0.1721(3) 0.6746(3) -0.17544(15) 0.0179(4) Uani d . 1 . . C
H8A 0.2685 0.7407 -0.1678 0.022 Uiso calc R 1 . . H
C9 0.0641(3) 0.6123(3) -0.25912(15) 0.0205(5) Uani d . 1 . . C
H9A 0.0862 0.6345 -0.3101 0.025 Uiso calc R 1 . . H
C10 -0.0762(3) 0.5175(3) -0.26814(15) 0.0209(5) Uani d . 1 . . C
H10A -0.1516 0.4750 -0.3252 0.025 Uiso calc R 1 . . H
C11 -0.1055(3) 0.4851(3) -0.19330(14) 0.0178(4) Uani d . 1 . . C
H11A -0.2017 0.4205 -0.1991 0.021 Uiso calc R 1 . . H
Fe2 0.0000 0.0000 0.5000 0.01261(11) Uani d S 1 . . Fe
O3 0.01782(17) -0.18958(17) 0.53020(10) 0.0153(3) Uani d . 1 . . O
C17 0.1848(2) -0.1809(2) 0.56511(14) 0.0148(4) Uani d . 1 . . C
O4 0.23057(18) -0.30616(18) 0.59671(10) 0.0187(3) Uani d . 1 . . O
H4B 0.2187 -0.3854 0.5536 0.028 Uiso calc R 1 . . H
N3 0.1606(2) 0.0853(2) 0.61532(12) 0.0152(4) Uani d . 1 . . N
C12 0.1935(3) 0.2305(3) 0.66982(15) 0.0196(4) Uani d . 1 . . C
H12A 0.1406 0.3111 0.6511 0.024 Uiso calc R 1 . . H
C13 0.3038(3) 0.2657(3) 0.75346(15) 0.0230(5) Uani d . 1 . . C
H13A 0.3269 0.3696 0.7917 0.028 Uiso calc R 1 . . H
C14 0.3794(3) 0.1474(3) 0.78026(15) 0.0227(5) Uani d . 1 . . C
H14A 0.4531 0.1690 0.8379 0.027 Uiso calc R 1 . . H
C15 0.3476(3) -0.0033(3) 0.72266(14) 0.0193(4) Uani d . 1 . . C
H15A 0.4001 -0.0856 0.7395 0.023 Uiso calc R 1 . . H
C16 0.2372(2) -0.0294(2) 0.64029(14) 0.0152(4) Uani d . 1 . . C
N4 0.1748(2) -0.0549(2) 0.45089(11) 0.0144(3) Uani d . 1 . . N
C18 0.2547(2) -0.1530(2) 0.49140(14) 0.0143(4) Uani d . 1 . . C
C19 0.3799(2) -0.2144(2) 0.46627(15) 0.0173(4) Uani d . 1 . . C
H19A 0.4366 -0.2817 0.4964 0.021 Uiso calc R 1 . . H
C20 0.4208(3) -0.1750(3) 0.39562(15) 0.0201(5) Uani d . 1 . . C
H20A 0.5053 -0.2170 0.3759 0.024 Uiso calc R 1 . . H
C21 0.3379(3) -0.0743(3) 0.35396(15) 0.0210(5) Uani d . 1 . . C
H21A 0.3650 -0.0465 0.3055 0.025 Uiso calc R 1 . . H
C22 0.2155(3) -0.0147(3) 0.38364(14) 0.0181(4) Uani d . 1 . . C
H22A 0.1594 0.0558 0.3559 0.022 Uiso calc R 1 . . H
N5 0.4219(2) 0.3514(2) 0.29685(14) 0.0235(4) Uani d . 1 . . N
O5 0.4654(3) 0.4937(2) 0.32015(15) 0.0437(5) Uani d . 1 . . O
O6 0.3647(2) 0.2817(2) 0.34301(13) 0.0376(5) Uani d . 1 . . O
O7 0.4314(2) 0.2714(2) 0.22236(12) 0.0328(4) Uani d . 1 . . O
O8 0.5282(2) 0.5852(2) -0.09369(13) 0.0288(4) Uani d . 1 . . O
H8B 0.551(4) 0.620(4) -0.128(2) 0.035(9) Uiso d . 1 . . H
H8C 0.608(4) 0.540(4) -0.073(2) 0.042(9) Uiso d . 1 . . H
O9 0.2008(2) -0.5686(2) 0.46872(13) 0.0304(4) Uani d . 1 . . O
H9B 0.261(4) -0.609(4) 0.440(2) 0.039(9) Uiso d . 1 . . H
H9C 0.141(4) -0.642(4) 0.472(2) 0.040(9) Uiso d . 1 . . H
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'
Fe Fe 0.3463 0.8444 '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
O1 Fe1 O1 2_565 . 180.00(3) no
O1 Fe1 N2 2_565 . 97.30(7) no
O1 Fe1 N2 . . 82.70(7) yes
O1 Fe1 N2 2_565 2_565 82.70(7) no
O1 Fe1 N2 . 2_565 97.30(7) no
N2 Fe1 N2 . 2_565 180.00(9) no
O1 Fe1 N1 2_565 2_565 82.59(7) no
O1 Fe1 N1 . 2_565 97.41(7) no
N2 Fe1 N1 . 2_565 92.74(7) no
N2 Fe1 N1 2_565 2_565 87.26(7) no
O1 Fe1 N1 2_565 . 97.41(7) no
O1 Fe1 N1 . . 82.59(7) yes
N2 Fe1 N1 . . 87.26(7) yes
N2 Fe1 N1 2_565 . 92.74(7) no
N1 Fe1 N1 2_565 . 180.00(11) no
C6 O1 Fe1 . . 103.10(11) no
O2 C6 O1 . . 114.85(17) no
O2 C6 C5 . . 110.09(17) no
O1 C6 C5 . . 104.85(16) no
O2 C6 C7 . . 114.71(17) no
O1 C6 C7 . . 104.45(16) no
C5 C6 C7 . . 107.13(16) no
C6 O2 H2A . . 109.5 no
C1 N1 C5 . . 119.93(19) no
C1 N1 Fe1 . . 129.03(15) no
C5 N1 Fe1 . . 110.59(14) no
N1 C1 C2 . . 120.7(2) no
N1 C1 H1A . . 119.6 no
C2 C1 H1A . . 119.6 no
C3 C2 C1 . . 119.6(2) no
C3 C2 H2B . . 120.2 no
C1 C2 H2B . . 120.2 no
C2 C3 C4 . . 119.6(2) no
C2 C3 H3A . . 120.2 no
C4 C3 H3A . . 120.2 no
C5 C4 C3 . . 117.9(2) no
C5 C4 H4A . . 121.0 no
C3 C4 H4A . . 121.0 no
N1 C5 C4 . . 122.26(19) no
N1 C5 C6 . . 109.77(18) no
C4 C5 C6 . . 127.92(19) no
C11 N2 C7 . . 120.44(18) no
C11 N2 Fe1 . . 128.93(15) no
C7 N2 Fe1 . . 110.43(14) no
N2 C7 C8 . . 121.75(19) no
N2 C7 C6 . . 110.01(17) no
C8 C7 C6 . . 128.23(19) no
C7 C8 C9 . . 118.2(2) no
C7 C8 H8A . . 120.9 no
C9 C8 H8A . . 120.9 no
C8 C9 C10 . . 119.6(2) no
C8 C9 H9A . . 120.2 no
C10 C9 H9A . . 120.2 no
C11 C10 C9 . . 119.3(2) no
C11 C10 H10A . . 120.3 no
C9 C10 H10A . . 120.3 no
N2 C11 C10 . . 120.6(2) no
N2 C11 H11A . . 119.7 no
C10 C11 H11A . . 119.7 no
O3 Fe2 O3 2_556 . 180.0 no
O3 Fe2 N4 2_556 . 97.55(7) no
O3 Fe2 N4 . . 82.45(7) yes
O3 Fe2 N4 2_556 2_556 82.45(7) no
O3 Fe2 N4 . 2_556 97.55(7) no
N4 Fe2 N4 . 2_556 180.0000(10) no
O3 Fe2 N3 2_556 2_556 82.95(7) no
O3 Fe2 N3 . 2_556 97.05(7) no
N4 Fe2 N3 . 2_556 92.90(7) no
N4 Fe2 N3 2_556 2_556 87.10(7) no
O3 Fe2 N3 2_556 . 97.05(7) no
O3 Fe2 N3 . . 82.95(7) yes
N4 Fe2 N3 . . 87.10(7) yes
N4 Fe2 N3 2_556 . 92.90(7) no
N3 Fe2 N3 2_556 . 180.0 no
C17 O3 Fe2 . . 102.92(11) no
O4 C17 O3 . . 114.71(16) no
O4 C17 C16 . . 110.15(17) no
O3 C17 C16 . . 105.08(16) no
O4 C17 C18 . . 114.79(16) no
O3 C17 C18 . . 105.16(16) no
C16 C17 C18 . . 106.15(16) no
C17 O4 H4B . . 109.5 no
C12 N3 C16 . . 120.12(19) no
C12 N3 Fe2 . . 129.47(15) no
C16 N3 Fe2 . . 110.30(14) no
N3 C12 C13 . . 121.0(2) no
N3 C12 H12A . . 119.5 no
C13 C12 H12A . . 119.5 no
C14 C13 C12 . . 119.0(2) no
C14 C13 H13A . . 120.5 no
C12 C13 H13A . . 120.5 no
C13 C14 C15 . . 120.0(2) no
C13 C14 H14A . . 120.0 no
C15 C14 H14A . . 120.0 no
C16 C15 C14 . . 117.8(2) no
C16 C15 H15A . . 121.1 no
C14 C15 H15A . . 121.1 no
N3 C16 C15 . . 122.1(2) no
N3 C16 C17 . . 109.93(17) no
C15 C16 C17 . . 127.97(19) no
C22 N4 C18 . . 120.05(18) no
C22 N4 Fe2 . . 129.24(15) no
C18 N4 Fe2 . . 110.63(13) no
N4 C18 C19 . . 122.02(19) no
N4 C18 C17 . . 109.84(17) no
C19 C18 C17 . . 128.14(19) no
C18 C19 C20 . . 118.1(2) no
C18 C19 H19A . . 121.0 no
C20 C19 H19A . . 121.0 no
C21 C20 C19 . . 119.72(19) no
C21 C20 H20A . . 120.1 no
C19 C20 H20A . . 120.1 no
C22 C21 C20 . . 119.2(2) no
C22 C21 H21A . . 120.4 no
C20 C21 H21A . . 120.4 no
N4 C22 C21 . . 120.9(2) no
N4 C22 H22A . . 119.5 no
C21 C22 H22A . . 119.5 no
O5 N5 O6 . . 122.2(2) no
O5 N5 O7 . . 119.6(2) no
O6 N5 O7 . . 118.2(2) no
H8B O8 H8C . . 106(3) no
H9B O9 H9C . . 106(3) no
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
Fe1 O1 2_565 1.8598(15) no
Fe1 O1 . 1.8598(15) yes
Fe1 N2 . 1.9491(17) yes
Fe1 N2 2_565 1.9491(17) no
Fe1 N1 2_565 1.9499(17) no
Fe1 N1 . 1.9499(17) yes
O1 C6 . 1.417(2) no
C6 O2 . 1.373(2) no
C6 C5 . 1.524(3) no
C6 C7 . 1.533(3) no
O2 H2A . 0.8400 no
N1 C1 . 1.342(3) no
N1 C5 . 1.345(3) no
C1 C2 . 1.381(3) no
C1 H1A . 0.9500 no
C2 C3 . 1.380(3) no
C2 H2B . 0.9500 no
C3 C4 . 1.393(3) no
C3 H3A . 0.9500 no
C4 C5 . 1.376(3) no
C4 H4A . 0.9500 no
N2 C11 . 1.338(3) no
N2 C7 . 1.342(3) no
C7 C8 . 1.383(3) no
C8 C9 . 1.385(3) no
C8 H8A . 0.9500 no
C9 C10 . 1.385(3) no
C9 H9A . 0.9500 no
C10 C11 . 1.384(3) no
C10 H10A . 0.9500 no
C11 H11A . 0.9500 no
Fe2 O3 2_556 1.8639(14) no
Fe2 O3 . 1.8639(14) yes
Fe2 N4 . 1.9470(17) yes
Fe2 N4 2_556 1.9470(17) no
Fe2 N3 2_556 1.9517(18) no
Fe2 N3 . 1.9517(18) yes
O3 C17 . 1.416(2) no
C17 O4 . 1.374(2) no
C17 C16 . 1.523(3) no
C17 C18 . 1.530(3) no
O4 H4B . 0.8400 no
N3 C12 . 1.334(3) no
N3 C16 . 1.347(3) no
C12 C13 . 1.388(3) no
C12 H12A . 0.9500 no
C13 C14 . 1.382(3) no
C13 H13A . 0.9500 no
C14 C15 . 1.392(3) no
C14 H14A . 0.9500 no
C15 C16 . 1.380(3) no
C15 H15A . 0.9500 no
N4 C22 . 1.338(3) no
N4 C18 . 1.346(3) no
C18 C19 . 1.377(3) no
C19 C20 . 1.387(3) no
C19 H19A . 0.9500 no
C20 C21 . 1.385(3) no
C20 H20A . 0.9500 no
C21 C22 . 1.381(3) no
C21 H21A . 0.9500 no
C22 H22A . 0.9500 no
N5 O5 . 1.223(3) no
N5 O6 . 1.243(3) no
N5 O7 . 1.269(3) no
O8 H8B . 0.75(3) no
O8 H8C . 0.87(4) no
O9 H9B . 0.84(3) no
O9 H9C . 0.82(3) no
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
O2 H2A O8 0.84 1.76 2.604(2) 178
O4 H4B O9 0.84 1.82 2.660(2) 174
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139065552
