##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2007-07-31
_journal_date_accepted     2007-08-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     10
_journal_page_first     o3945
_journal_page_last     o3945
_journal_paper_category     QO
_journal_coeditor_code     XU2306
_publ_contact_author_name     'Dr. Yan-Tuan LI'
_publ_contact_author_address
;
Marine Drug and Food Institute
Ocean University of China
266003, Qingdao
P. R. China
;
_publ_contact_author_email     yantuanli@ouc.edu.cn
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '86 0532 82031695'
_publ_section_title
;
2-{N'-[3-(Dimethylammonio)propyl]oxamido}benzoate
;
loop_
    _publ_author_name
    _publ_author_address
    'Han, Ya-Ting'
;     Marine Drug and Food Institute
      Ocean University of China
      266003 Qingdao
      People's Republic of China
;
    'Li, Yan-Tuan'
;     Marine Drug and Food Institute
      Ocean University of China
      266003 Qingdao
      People's Republic of China
;
    'Wu, Zhi-Yong'
;     Key Laboratory of Marine Drugs
      Chinese Ministry of Education
      Ocean University of China
      266003 Qingdao
      People's Republic of China
;
    'Sun, Wei'
;     Marine Drug and Food Institute
      Ocean University of China
      266003 Qingdao
      People's Republic of China
;
    'Zhu, Chun-Yuan'
;     Marine Drug and Food Institute
      Ocean University of China
      266003 Qingdao
      People's Republic of China
;
data_I
_chemical_name_systematic
;
2-{N'-[3-(Dimethylammonio)propyl]oxamido}benzoate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H19 N3 O4'
_chemical_formula_sum     'C14 H19 N3 O4'
_chemical_formula_iupac     'C14 H19 N3 O4'
_chemical_formula_weight     293.32
_chemical_melting_point     ?
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.780(5)
_cell_length_b     8.762(3)
_cell_length_c     11.576(4)
_cell_angle_alpha     90.00
_cell_angle_beta     104.193(5)
_cell_angle_gamma     90.00
_cell_volume     1453.4(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1356
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     22.7
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.341
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     624
_exptl_absorpt_coefficient_mu     0.100
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_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     'Bruker APEX area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7492
_diffrn_reflns_av_R_equivalents     0.059
_diffrn_reflns_av_sigmaI/netI     0.075
_diffrn_reflns_theta_min     1.4
_diffrn_reflns_theta_max     25.2
_diffrn_reflns_theta_full     25.2
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2628
_reflns_number_gt     1374
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.115
_refine_ls_R_factor_gt     0.051
_refine_ls_wR_factor_gt     0.114
_refine_ls_wR_factor_ref     0.139
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_restrained_S_all     1.025
_refine_ls_number_reflns     2628
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0558P)²+0.0967P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.23
_refine_diff_density_min     -0.21
_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'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     'SAINT (Bruker, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and
CAMERON (Watkin et al., 1993)
;
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    C C1 0.8415(2) 0.5075(3) 0.5747(3) 0.0353(7) Uani d . 1 . .
    C C2 0.81197(19) 0.3653(3) 0.4998(3) 0.0337(7) Uani d . 1 . .
    C C3 0.8755(2) 0.3010(3) 0.4428(3) 0.0394(8) Uani d . 1 . .
    H H3 0.9354 0.3413 0.4566 0.047 Uiso calc R 1 . .
    C C4 0.8514(2) 0.1781(4) 0.3659(3) 0.0460(9) Uani d . 1 . .
    H H4 0.8943 0.1380 0.3272 0.055 Uiso calc R 1 . .
    C C5 0.7636(2) 0.1161(3) 0.3474(3) 0.0454(8) Uani d . 1 . .
    H H5 0.7471 0.0340 0.2955 0.055 Uiso calc R 1 . .
    C C6 0.6995(2) 0.1739(3) 0.4047(3) 0.0419(8) Uani d . 1 . .
    H H6 0.6409 0.1292 0.3929 0.050 Uiso calc R 1 . .
    C C7 0.72259(19) 0.2997(3) 0.4806(3) 0.0335(7) Uani d . 1 . .
    C C8 0.5848(2) 0.2933(3) 0.5658(3) 0.0377(8) Uani d . 1 . .
    C C9 0.53513(19) 0.3990(3) 0.6361(3) 0.0361(7) Uani d . 1 . .
    C C10 0.41422(19) 0.4063(4) 0.7457(3) 0.0462(9) Uani d . 1 . .
    H H10A 0.4076 0.5132 0.7235 0.055 Uiso calc R 1 . .
    H H10B 0.4460 0.4002 0.8295 0.055 Uiso calc R 1 . .
    C C11 0.31874(19) 0.3339(3) 0.7258(3) 0.0402(8) Uani d . 1 . .
    H H11A 0.3249 0.2307 0.7571 0.048 Uiso calc R 1 . .
    H H11B 0.2900 0.3286 0.6410 0.048 Uiso calc R 1 . .
    C C12 0.25722(19) 0.4261(3) 0.7870(3) 0.0398(8) Uani d . 1 . .
    H H12A 0.2923 0.4511 0.8671 0.048 Uiso calc R 1 . .
    H H12B 0.2405 0.5211 0.7441 0.048 Uiso calc R 1 . .
    C C13 0.1151(2) 0.4356(4) 0.8607(3) 0.0593(11) Uani d . 1 . .
    H H13A 0.1554 0.4706 0.9340 0.089 Uiso calc R 1 . .
    H H13B 0.0665 0.3734 0.8777 0.089 Uiso calc R 1 . .
    H H13C 0.0880 0.5217 0.8135 0.089 Uiso calc R 1 . .
    C C14 0.1101(2) 0.2974(4) 0.6764(3) 0.0513(9) Uani d . 1 . .
    H H14A 0.0570 0.2423 0.6884 0.077 Uiso calc R 1 . .
    H H14B 0.1451 0.2334 0.6360 0.077 Uiso calc R 1 . .
    H H14C 0.0893 0.3866 0.6292 0.077 Uiso calc R 1 . .
    N N1 0.65712(15) 0.3637(3) 0.5368(2) 0.0376(7) Uani d . 1 . .
    H H1 0.6642 0.4589 0.5547 0.045 Uiso calc R 1 . .
    N N2 0.46907(16) 0.3289(3) 0.6754(2) 0.0460(7) Uani d . 1 . .
    H H2 0.4583 0.2341 0.6585 0.055 Uiso calc R 1 . .
    N N3 0.17012(16) 0.3439(3) 0.7937(2) 0.0366(6) Uani d D 1 . .
    H H3A 0.1880(18) 0.2573(18) 0.837(2) 0.046(9) Uiso d D 1 . .
    O O1 0.92471(14) 0.5334(2) 0.6149(2) 0.0555(7) Uani d . 1 . .
    O O2 0.77507(13) 0.5939(2) 0.58818(19) 0.0461(6) Uani d . 1 . .
    O O3 0.56068(15) 0.1614(2) 0.5449(2) 0.0553(7) Uani d . 1 . .
    O O4 0.55702(13) 0.5330(2) 0.6540(2) 0.0500(6) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1 0.0358(18) 0.0429(18) 0.0285(19) -0.0025(14) 0.0101(15) 0.0036(15)
    C2 0.0326(17) 0.0388(17) 0.0301(19) 0.0015(13) 0.0084(15) 0.0052(14)
    C3 0.0334(17) 0.0502(19) 0.037(2) 0.0040(14) 0.0120(16) 0.0007(16)
    C4 0.046(2) 0.054(2) 0.043(2) 0.0096(16) 0.0200(18) -0.0051(17)
    C5 0.049(2) 0.0469(19) 0.040(2) 0.0044(16) 0.0110(18) -0.0097(16)
    C6 0.0395(19) 0.0470(19) 0.038(2) -0.0047(14) 0.0075(17) -0.0086(16)
    C7 0.0325(17) 0.0398(17) 0.0291(19) 0.0044(13) 0.0091(15) 0.0029(14)
    C8 0.0328(17) 0.0424(18) 0.039(2) 0.0023(14) 0.0110(16) 0.0034(16)
    C9 0.0282(16) 0.0434(18) 0.036(2) 0.0001(14) 0.0056(15) 0.0014(16)
    C10 0.0375(19) 0.058(2) 0.048(2) -0.0008(15) 0.0190(17) -0.0008(18)
    C11 0.0347(17) 0.0447(18) 0.044(2) 0.0019(14) 0.0155(16) 0.0024(16)
    C12 0.0345(17) 0.0401(18) 0.046(2) -0.0016(13) 0.0126(16) 0.0038(15)
    C13 0.049(2) 0.070(2) 0.068(3) 0.0075(18) 0.031(2) -0.008(2)
    C14 0.0417(19) 0.068(2) 0.042(2) -0.0041(17) 0.0056(18) 0.0009(18)
    N1 0.0324(14) 0.0404(15) 0.0424(17) -0.0034(11) 0.0138(13) -0.0063(13)
    N2 0.0410(16) 0.0436(15) 0.061(2) -0.0060(12) 0.0264(15) -0.0056(14)
    N3 0.0325(14) 0.0412(16) 0.0376(17) 0.0005(12) 0.0115(13) 0.0058(13)
    O1 0.0293(13) 0.0661(15) 0.0691(18) -0.0068(11) 0.0079(12) -0.0197(13)
    O2 0.0377(12) 0.0439(12) 0.0578(16) 0.0002(10) 0.0138(12) -0.0144(11)
    O3 0.0600(15) 0.0385(13) 0.0772(19) -0.0097(11) 0.0352(14) -0.0068(12)
    O4 0.0460(14) 0.0407(13) 0.0689(18) -0.0055(10) 0.0252(13) -0.0074(12)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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
    C1 O1 . 1.224(3) ?
    C1 O2 . 1.279(3) ?
    C1 C2 . 1.520(4) ?
    C2 C3 . 1.393(4) ?
    C2 C7 . 1.407(4) ?
    C3 C4 . 1.386(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.375(4) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.379(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.399(4) ?
    C6 H6 . 0.9300 ?
    C7 N1 . 1.408(3) ?
    C8 C9 . 1.534(4) ?
    C8 O3 . 1.217(3) ?
    C9 O4 . 1.222(3) ?
    C8 N1 . 1.345(3) ?
    C9 N2 . 1.325(3) ?
    C10 N2 . 1.451(3) ?
    C10 C11 . 1.512(4) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.516(4) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 N3 . 1.494(3) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 N3 . 1.489(3) ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
    C14 N3 . 1.485(4) ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    N1 H1 . 0.8600 ?
    N2 H2 . 0.8600 ?
    N3 H3A . 0.912(19) ?
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 C1 O2 . . 125.0(3) ?
    O1 C1 C2 . . 119.3(3) ?
    O2 C1 C2 . . 115.7(3) ?
    C3 C2 C7 . . 118.4(3) ?
    C3 C2 C1 . . 118.0(3) ?
    C7 C2 C1 . . 123.5(2) ?
    C4 C3 C2 . . 121.4(3) ?
    C4 C3 H3 . . 119.3 ?
    C2 C3 H3 . . 119.3 ?
    C5 C4 C3 . . 119.4(3) ?
    C5 C4 H4 . . 120.3 ?
    C3 C4 H4 . . 120.3 ?
    C4 C5 C6 . . 120.9(3) ?
    C4 C5 H5 . . 119.6 ?
    C6 C5 H5 . . 119.6 ?
    C5 C6 C7 . . 120.1(3) ?
    C5 C6 H6 . . 120.0 ?
    C7 C6 H6 . . 120.0 ?
    C6 C7 C2 . . 119.7(3) ?
    C6 C7 N1 . . 121.0(3) ?
    C2 C7 N1 . . 119.3(3) ?
    O3 C8 N1 . . 126.7(3) ?
    O3 C8 C9 . . 121.6(3) ?
    N1 C8 C9 . . 111.6(3) ?
    O4 C9 N2 . . 125.0(3) ?
    O4 C9 C8 . . 121.9(3) ?
    N2 C9 C8 . . 113.0(3) ?
    N2 C10 C11 . . 110.3(3) ?
    N2 C10 H10A . . 109.6 ?
    C11 C10 H10A . . 109.6 ?
    N2 C10 H10B . . 109.6 ?
    C11 C10 H10B . . 109.6 ?
    H10A C10 H10B . . 108.1 ?
    C10 C11 C12 . . 110.4(2) ?
    C10 C11 H11A . . 109.6 ?
    C12 C11 H11A . . 109.6 ?
    C10 C11 H11B . . 109.6 ?
    C12 C11 H11B . . 109.6 ?
    H11A C11 H11B . . 108.1 ?
    N3 C12 C11 . . 113.0(2) ?
    N3 C12 H12A . . 109.0 ?
    C11 C12 H12A . . 109.0 ?
    N3 C12 H12B . . 109.0 ?
    C11 C12 H12B . . 109.0 ?
    H12A C12 H12B . . 107.8 ?
    N3 C13 H13A . . 109.5 ?
    N3 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    N3 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    N3 C14 H14A . . 109.5 ?
    N3 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    N3 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C8 N1 C7 . . 127.7(2) ?
    C8 N1 H1 . . 116.2 ?
    C7 N1 H1 . . 116.2 ?
    C9 N2 C10 . . 122.5(3) ?
    C9 N2 H2 . . 118.8 ?
    C10 N2 H2 . . 118.8 ?
    C14 N3 C13 . . 110.1(2) ?
    C14 N3 C12 . . 114.5(2) ?
    C13 N3 C12 . . 110.8(2) ?
    C14 N3 H3A . . 107.4(18) ?
    C13 N3 H3A . . 106.8(17) ?
    C12 N3 H3A . . 107.0(18) ?
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
    O1 C1 C2 C3 . . . . -23.4(4) ?
    O2 C1 C2 C3 . . . . 154.9(3) ?
    O1 C1 C2 C7 . . . . 159.7(3) ?
    O2 C1 C2 C7 . . . . -22.0(4) ?
    C7 C2 C3 C4 . . . . 1.9(4) ?
    C1 C2 C3 C4 . . . . -175.2(3) ?
    C2 C3 C4 C5 . . . . -1.5(5) ?
    C3 C4 C5 C6 . . . . -0.3(5) ?
    C4 C5 C6 C7 . . . . 1.6(5) ?
    C5 C6 C7 C2 . . . . -1.1(4) ?
    C5 C6 C7 N1 . . . . 177.8(3) ?
    C3 C2 C7 C6 . . . . -0.6(4) ?
    C1 C2 C7 C6 . . . . 176.3(3) ?
    C3 C2 C7 N1 . . . . -179.6(2) ?
    C1 C2 C7 N1 . . . . -2.7(4) ?
    O3 C8 C9 O4 . . . . -177.5(3) ?
    O3 C8 C9 N2 . . . . 3.5(4) ?
    N1 C8 C9 N2 . . . . -174.2(3) ?
    N1 C8 C9 O4 . . . . 4.8(4) ?
    N2 C10 C11 C12 . . . . -173.0(2) ?
    C10 C11 C12 N3 . . . . -167.4(3) ?
    O3 C8 N1 C7 . . . . -2.7(5) ?
    C9 C8 N1 C7 . . . . 174.9(3) ?
    C2 C7 N1 C8 . . . . -154.0(3) ?
    C6 C7 N1 C8 . . . . 27.0(4) ?
    O4 C9 N2 C10 . . . . 0.0(5) ?
    C8 C9 N2 C10 . . . . 178.9(3) ?
    C11 C10 N2 C9 . . . . 151.3(3) ?
    C11 C12 N3 C14 . . . . -58.1(3) ?
    C11 C12 N3 C13 . . . . 176.7(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
    N1 H1 O2 . 0.86 1.98 2.637(3) 132
    N3 H3A O2 2_646 0.912(19) 1.693(18) 2.604(3) 177(3)
