##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_journal_date_recd_electronic     2009-02-18
_journal_date_accepted     2009-03-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     m464
_journal_page_last     m465
_journal_paper_category     QM
_journal_coeditor_code     KP2207
_publ_contact_author_name     'Professor Dacheng Li'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
_publ_contact_author_email     lidacheng62@lcu.edu.cn
_publ_contact_author_fax     '86 635 8239121'
_publ_contact_author_phone     '86 635 8230664'
_publ_section_title
;\
Diaqua[N,N'-bis(3-carboxyprop-2-enoyl)pyridine-2,6-\
dicarbohydrazidato(2-)]cadmium(II) N,N-dimethylformamide
disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Quanfu Cao'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
    'Dacheng Li'
;
College of Chemistry and Chemical Engineering
Liaocheng University
Liaocheng 252059
People's Republic of China
;
data_I
_chemical_name_systematic
;
Diaqua[N,N'-bis(3-carboxyprop-2-enoyl)pyridine-2,6-
dicarbohydrazidato(2-)]cadmium(II) N,N-dimethylformamide
disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H15 Cd N5 O10, 2(C3 H7 N1 O1)'
_chemical_formula_sum     'C21 H29 Cd N7 O12'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Cd (C15 H11 N5 O8) (H2 O)2], 2C3 H7 N O'
_chemical_formula_weight     683.91
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     18.6176(2)
_cell_length_b     12.6065(8)
_cell_length_c     12.0038(6)
_cell_angle_alpha     90.00
_cell_angle_beta     99.51
_cell_angle_gamma     90.00
_cell_volume     2778.6(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3321
_cell_measurement_theta_min     2.484
_cell_measurement_theta_max     27.612
_cell_measurement_temperature     298(2)
_cell_special_details
;
?
;
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.635
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1392
_exptl_absorpt_coefficient_mu     0.859
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8470
_exptl_absorpt_correction_T_max     0.8677
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6846
_diffrn_reflns_av_R_equivalents     0.0280
_diffrn_reflns_av_sigmaI/netI     0.0305
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     2448
_reflns_number_gt     2071
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0377
_refine_ls_R_factor_gt     0.0269
_refine_ls_wR_factor_gt     0.0656
_refine_ls_wR_factor_ref     0.0752
_refine_ls_goodness_of_fit_ref     1.001
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     2448
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0426P)²+1.9365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.725
_refine_diff_density_min     -0.479
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Cd Cd1 0.5000 0.32546(2) 0.7500 0.03647(12) Uani d S 1 . .
    N N1 0.5000 0.5148(2) 0.7500 0.0315(7) Uani d S 1 . .
    N N2 0.56574(12) 0.39595(18) 0.62292(19) 0.0356(5) Uani d . 1 . .
    N N3 0.59654(12) 0.32818(17) 0.55520(19) 0.0346(5) Uani d . 1 . .
    H H3A 0.6204 0.3519 0.5049 0.042 Uiso calc R 1 . .
    N N4 0.73608(14) 0.4660(2) 0.2710(2) 0.0474(6) Uani d . 1 . .
    O O1 0.60699(11) 0.53782(16) 0.53204(17) 0.0457(5) Uani d . 1 . .
    O O2 0.55458(11) 0.18980(15) 0.64485(17) 0.0413(5) Uani d . 1 . .
    O O3 0.55912(13) -0.00807(17) 0.6368(2) 0.0596(6) Uani d . 1 . .
    H H3 0.5574 0.0566 0.6435 0.089 Uiso calc R 1 . .
    O O4 0.60364(16) -0.12393(19) 0.5313(2) 0.0733(8) Uani d . 1 . .
    O O5 0.39670(11) 0.29907(15) 0.61261(16) 0.0420(5) Uani d . 1 . .
    H H5A 0.3988 0.2396 0.5800 0.050 Uiso d R 1 . .
    H H5B 0.3967 0.3475 0.5634 0.050 Uiso d R 1 . .
    O O6 0.68682(14) 0.3634(2) 0.3932(2) 0.0656(7) Uani d . 1 . .
    C C1 0.57294(15) 0.4982(2) 0.6033(2) 0.0345(6) Uani d . 1 . .
    C C2 0.53537(14) 0.5671(2) 0.6791(2) 0.0340(6) Uani d . 1 . .
    C C3 0.53679(16) 0.6767(2) 0.6772(3) 0.0403(7) Uani d . 1 . .
    H H3B 0.5619 0.7127 0.6280 0.048 Uiso calc R 1 . .
    C C4 0.5000 0.7315(3) 0.7500 0.0414(10) Uani d S 1 . .
    H H4 0.5000 0.8053 0.7500 0.050 Uiso calc SR 1 . .
    C C5 0.58854(14) 0.2254(2) 0.5694(2) 0.0336(6) Uani d . 1 . .
    C C6 0.62026(18) 0.1570(2) 0.4921(3) 0.0460(8) Uani d . 1 . .
    H H6 0.6438 0.1921 0.4403 0.055 Uiso calc R 1 . .
    C C7 0.62029(19) 0.0514(2) 0.4854(3) 0.0523(8) Uani d . 1 . .
    H H7 0.6419 0.0254 0.4264 0.063 Uiso calc R 1 . .
    C C8 0.59292(18) -0.0317(2) 0.5527(3) 0.0483(8) Uani d . 1 . .
    C C9 0.70087(17) 0.4503(3) 0.3561(3) 0.0519(8) Uani d . 1 . .
    H H9 0.6854 0.5100 0.3910 0.062 Uiso calc R 1 . .
    C C10 0.75008(19) 0.5723(3) 0.2334(3) 0.0612(10) Uani d . 1 . .
    H H10A 0.7260 0.6230 0.2741 0.092 Uiso calc R 1 . .
    H H10B 0.7320 0.5786 0.1540 0.092 Uiso calc R 1 . .
    H H10C 0.8016 0.5856 0.2472 0.092 Uiso calc R 1 . .
    C C11 0.7598(2) 0.3769(3) 0.2101(3) 0.0672(10) Uani d . 1 . .
    H H11A 0.7465 0.3119 0.2431 0.101 Uiso calc R 1 . .
    H H11B 0.8117 0.3796 0.2143 0.101 Uiso calc R 1 . .
    H H11C 0.7368 0.3801 0.1325 0.101 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Cd1 N2 2_656 2.287(2) yes
    Cd1 N2 . 2.287(2) ?
    Cd1 O5 2_656 2.3412(19) yes
    Cd1 O5 . 2.3412(19) ?
    Cd1 N1 . 2.387(3) yes
    Cd1 O2 2_656 2.4441(19) yes
    Cd1 O2 . 2.4441(19) ?
    N1 C2 2_656 1.334(3) yes
    N1 C2 . 1.334(3) ?
    N2 C1 . 1.321(4) yes
    N2 N3 . 1.369(3) yes
    N3 C5 . 1.319(3) yes
    N3 H3A . 0.8600 ?
    N4 C9 . 1.316(4) ?
    N4 C11 . 1.448(4) ?
    N4 C10 . 1.452(4) ?
    O1 C1 . 1.250(3) ?
    O2 C5 . 1.269(3) yes
    O3 C8 . 1.309(4) ?
    O3 H3 . 0.8200 ?
    O4 C8 . 1.214(4) ?
    O5 H5A . 0.8500 ?
    O5 H5B . 0.8500 ?
    O6 C9 . 1.227(4) ?
    C1 C2 . 1.511(4) ?
    C2 C3 . 1.382(4) ?
    C3 C4 . 1.382(4) ?
    C3 H3B . 0.9300 ?
    C4 C3 2_656 1.382(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.460(4) ?
    C6 C7 . 1.335(4) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.465(4) ?
    C7 H7 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
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
    N2 Cd1 N2 2_656 . 134.27(11) ?
    N2 Cd1 O5 2_656 2_656 93.05(8) ?
    N2 Cd1 O5 . 2_656 93.28(8) ?
    N2 Cd1 O5 2_656 . 93.28(8) ?
    N2 Cd1 O5 . . 93.05(8) ?
    O5 Cd1 O5 2_656 . 163.66(9) ?
    N2 Cd1 N1 2_656 . 67.13(6) ?
    N2 Cd1 N1 . . 67.13(6) ?
    O5 Cd1 N1 2_656 . 98.17(5) ?
    O5 Cd1 N1 . . 98.17(5) ?
    N2 Cd1 O2 2_656 2_656 67.27(7) ?
    N2 Cd1 O2 . 2_656 158.46(8) ?
    O5 Cd1 O2 2_656 2_656 84.26(7) ?
    O5 Cd1 O2 . 2_656 84.33(7) ?
    N1 Cd1 O2 . 2_656 134.40(4) ?
    N2 Cd1 O2 2_656 . 158.46(8) ?
    N2 Cd1 O2 . . 67.27(7) ?
    O5 Cd1 O2 2_656 . 84.33(7) ?
    O5 Cd1 O2 . . 84.26(7) ?
    N1 Cd1 O2 . . 134.40(4) ?
    O2 Cd1 O2 2_656 . 91.20(9) ?
    C2 N1 C2 2_656 . 120.7(3) ?
    C2 N1 Cd1 2_656 . 119.64(16) ?
    C2 N1 Cd1 . . 119.64(16) ?
    C1 N2 N3 . . 116.0(2) ?
    C1 N2 Cd1 . . 125.41(19) ?
    N3 N2 Cd1 . . 118.45(16) ?
    C5 N3 N2 . . 118.0(2) ?
    C5 N3 H3A . . 121.0 ?
    N2 N3 H3A . . 121.0 ?
    C9 N4 C11 . . 120.5(3) ?
    C9 N4 C10 . . 121.2(3) ?
    C11 N4 C10 . . 118.3(3) ?
    C5 O2 Cd1 . . 114.84(16) ?
    C8 O3 H3 . . 109.5 ?
    Cd1 O5 H5A . . 110.8 ?
    Cd1 O5 H5B . . 107.1 ?
    H5A O5 H5B . . 108.0 ?
    O1 C1 N2 . . 126.2(3) ?
    O1 C1 C2 . . 121.3(2) ?
    N2 C1 C2 . . 112.5(2) ?
    N1 C2 C3 . . 121.2(3) ?
    N1 C2 C1 . . 115.2(2) ?
    C3 C2 C1 . . 123.6(3) ?
    C4 C3 C2 . . 118.5(3) ?
    C4 C3 H3B . . 120.8 ?
    C2 C3 H3B . . 120.8 ?
    C3 C4 C3 2_656 . 120.0(4) ?
    C3 C4 H4 2_656 . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    O2 C5 N3 . . 121.3(2) ?
    O2 C5 C6 . . 123.1(2) ?
    N3 C5 C6 . . 115.6(2) ?
    C7 C6 C5 . . 129.2(3) ?
    C7 C6 H6 . . 115.4 ?
    C5 C6 H6 . . 115.4 ?
    C6 C7 C8 . . 132.6(3) ?
    C6 C7 H7 . . 113.7 ?
    C8 C7 H7 . . 113.7 ?
    O4 C8 O3 . . 119.9(3) ?
    O4 C8 C7 . . 118.9(3) ?
    O3 C8 C7 . . 121.2(3) ?
    O6 C9 N4 . . 125.4(3) ?
    O6 C9 H9 . . 117.3 ?
    N4 C9 H9 . . 117.3 ?
    N4 C10 H10A . . 109.5 ?
    N4 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N4 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    N4 C11 H11A . . 109.5 ?
    N4 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    N4 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N2 Cd1 N1 C2 2_656 . . 2_656 0.87(14) ?
    N2 Cd1 N1 C2 . . . 2_656 -179.13(14) ?
    O5 Cd1 N1 C2 2_656 . . 2_656 -89.00(14) ?
    O5 Cd1 N1 C2 . . . 2_656 91.00(14) ?
    O2 Cd1 N1 C2 2_656 . . 2_656 0.95(15) ?
    O2 Cd1 N1 C2 . . . 2_656 -179.05(15) ?
    N2 Cd1 N1 C2 2_656 . . . -179.13(14) ?
    N2 Cd1 N1 C2 . . . . 0.87(14) ?
    O5 Cd1 N1 C2 2_656 . . . 91.00(14) ?
    O5 Cd1 N1 C2 . . . . -89.00(14) ?
    O2 Cd1 N1 C2 2_656 . . . -179.05(15) ?
    O2 Cd1 N1 C2 . . . . 0.95(15) ?
    N2 Cd1 N2 C1 2_656 . . . -2.1(2) ?
    O5 Cd1 N2 C1 2_656 . . . -99.6(2) ?
    O5 Cd1 N2 C1 . . . . 95.5(2) ?
    N1 Cd1 N2 C1 . . . . -2.1(2) ?
    O2 Cd1 N2 C1 2_656 . . . 177.7(2) ?
    O2 Cd1 N2 C1 . . . . 178.0(3) ?
    N2 Cd1 N2 N3 2_656 . . . -177.3(2) ?
    O5 Cd1 N2 N3 2_656 . . . 85.19(19) ?
    O5 Cd1 N2 N3 . . . . -79.74(19) ?
    N1 Cd1 N2 N3 . . . . -177.3(2) ?
    O2 Cd1 N2 N3 2_656 . . . 2.5(3) ?
    O2 Cd1 N2 N3 . . . . 2.74(17) ?
    C1 N2 N3 C5 . . . . -177.8(2) ?
    Cd1 N2 N3 C5 . . . . -2.1(3) ?
    N2 Cd1 O2 C5 2_656 . . . 176.8(2) ?
    N2 Cd1 O2 C5 . . . . -3.36(18) ?
    O5 Cd1 O2 C5 2_656 . . . -99.33(19) ?
    O5 Cd1 O2 C5 . . . . 92.38(19) ?
    N1 Cd1 O2 C5 . . . . -3.4(2) ?
    O2 Cd1 O2 C5 2_656 . . . 176.6(2) ?
    N3 N2 C1 O1 . . . . -2.6(4) ?
    Cd1 N2 C1 O1 . . . . -177.9(2) ?
    N3 N2 C1 C2 . . . . 178.2(2) ?
    Cd1 N2 C1 C2 . . . . 2.8(3) ?
    C2 N1 C2 C3 2_656 . . . 0.3(2) ?
    Cd1 N1 C2 C3 . . . . -179.7(2) ?
    C2 N1 C2 C1 2_656 . . . -179.9(2) ?
    Cd1 N1 C2 C1 . . . . 0.1(2) ?
    O1 C1 C2 N1 . . . . 179.0(2) ?
    N2 C1 C2 N1 . . . . -1.7(3) ?
    O1 C1 C2 C3 . . . . -1.2(4) ?
    N2 C1 C2 C3 . . . . 178.1(3) ?
    N1 C2 C3 C4 . . . . -0.6(4) ?
    C1 C2 C3 C4 . . . . 179.6(2) ?
    C2 C3 C4 C3 . . . 2_656 0.29(19) ?
    Cd1 O2 C5 N3 . . . . 3.8(3) ?
    Cd1 O2 C5 C6 . . . . -175.4(2) ?
    N2 N3 C5 O2 . . . . -1.3(4) ?
    N2 N3 C5 C6 . . . . 177.9(2) ?
    O2 C5 C6 C7 . . . . -0.1(5) ?
    N3 C5 C6 C7 . . . . -179.3(4) ?
    C5 C6 C7 C8 . . . . -3.2(7) ?
    C6 C7 C8 O4 . . . . -176.1(4) ?
    C6 C7 C8 O3 . . . . 2.0(6) ?
    C11 N4 C9 O6 . . . . 2.1(5) ?
    C10 N4 C9 O6 . . . . -180.0(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O5 H5A O4 5_656 0.85 1.97 2.802(3) 165.2 yes
    O5 H5B O1 5_666 0.85 1.84 2.685(3) 173.8 yes
    N3 H3A O6 . 0.86 1.97 2.808(3) 163.0 yes
    O3 H3 O2 . 0.82 1.68 2.498(3) 174.8 yes
