##############################################################################
###                                                                        ###
###        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/  #
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#            Copyright International Union of Crystallography                #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-05-30
_journal_date_accepted     2006-06-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     m1558
_journal_page_last     m1559
_journal_paper_category     EM
_journal_coeditor_code     CI2065
_publ_contact_author_name     'Dr Qing Wang'
_publ_contact_author_address
;
Office of Organisation
Fuyang Normal College
Fuyang Anhui 236041
People's Republic of China
;
_publ_contact_author_email     wangqing_fy@126.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Bis{4-Bromo-2-[3-(methylammonio)propyliminomethyl]phenolato}zinc(II) dinitrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Qing Wang'
;
Office of Organisation
Fuyang Normal College
Fuyang Anhui 236041
People's Republic of China
;
    'Xiao-Niu Fang'
;
College of Chemistry and Chemical Engineering
JiangXi Province Key Laboratory of Coordination Chemistry
JingGangShan University
Ji'an JiangXi 343009
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis{4-Bromo-2-[3-(methylammonio)propyliminomethyl]phenolato}zinc(II) dinitrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H30 Br2 N4 O2 Zn 2+ , 2N O3 -'
_chemical_formula_sum     'C22 H30 Br2 N6 O8 Zn'
_chemical_formula_iupac     '[Zn (C11 H15 Br N2 O)2] (N O3)2'
_chemical_formula_weight     731.71
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_space_group_name_Hall     'F 2 -2d'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-x+1/4, y+1/4, z+1/4'
    'x+3/4, -y+3/4, z+1/4'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    '-x+1/4, y+3/4, z+3/4'
    'x+3/4, -y+5/4, z+3/4'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    '-x+3/4, y+1/4, z+3/4'
    'x+5/4, -y+3/4, z+3/4'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    '-x+3/4, y+3/4, z+1/4'
    'x+5/4, -y+5/4, z+1/4'
_cell_length_a     22.010(4)
_cell_length_b     47.491(5)
_cell_length_c     5.436(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5682(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1065
_cell_measurement_theta_min     2.67
_cell_measurement_theta_max     24.3
_cell_measurement_temperature     298(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.28
_exptl_crystal_density_diffrn     1.711
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2944
_exptl_absorpt_coefficient_mu     3.732
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.3722
_exptl_absorpt_correction_T_max     0.4213
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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 SMART CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12087
_diffrn_reflns_av_R_equivalents     0.1858
_diffrn_reflns_av_sigmaI/netI     0.2341
_diffrn_reflns_theta_min     1.72
_diffrn_reflns_theta_max     28.99
_diffrn_reflns_theta_full     28.99
_diffrn_measured_fraction_theta_max     0.942
_diffrn_measured_fraction_theta_full     0.942
_diffrn_reflns_limit_h_min     -29
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -63
_diffrn_reflns_limit_k_max     62
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_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     3444
_reflns_number_gt     1463
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.2060
_refine_ls_R_factor_gt     0.0892
_refine_ls_wR_factor_gt     0.1864
_refine_ls_wR_factor_ref     0.2399
_refine_ls_goodness_of_fit_ref     0.945
_refine_ls_restrained_S_all     0.944
_refine_ls_number_reflns     3444
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0824P)²] 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     1.169
_refine_diff_density_min     -0.541
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_extinction_coef     0.0033(4)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details     'Flack (1983), with 1362 Friedel pairs'
_refine_ls_abs_structure_Flack     0.00(4)
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'
    'Br' 'Br' -0.2901 2.4595
                         '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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     'SHELXTL'
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
    Zn Zn1 0.5000 0.5000 0.5566(3) 0.0507(6) Uani d S 1 . .
    Br Br1 0.21159(7) 0.43794(3) 0.9435(4) 0.0932(8) Uani d . 1 . .
    O O1 0.4304(4) 0.51026(17) 0.7476(14) 0.059(2) Uani d . 1 . .
    O O2 0.1210(5) 0.3861(2) 0.043(2) 0.087(3) Uani d . 1 . .
    O O3 0.1548(5) 0.3510(3) 0.245(2) 0.110(4) Uani d . 1 . .
    O O4 0.1747(5) 0.3549(3) -0.141(2) 0.109(4) Uani d . 1 . .
    N N1 0.4602(4) 0.46975(19) 0.3742(17) 0.048(2) Uani d . 1 . .
    N N2 0.5836(5) 0.3924(2) 0.038(3) 0.080(4) Uani d D 1 . .
    H H2A 0.6063 0.3879 -0.0939 0.096 Uiso calc RD 1 . .
    H H2B 0.6086 0.3928 0.1689 0.096 Uiso calc RD 1 . .
    N N3 0.1513(5) 0.3632(3) 0.049(3) 0.085(4) Uani d . 1 . .
    C C1 0.3700(5) 0.4701(2) 0.634(2) 0.049(3) Uani d . 1 . .
    C C2 0.3838(4) 0.4934(3) 0.783(2) 0.050(3) Uani d . 1 . .
    C C3 0.3419(6) 0.4999(3) 0.971(3) 0.065(4) Uani d . 1 . .
    H H3 0.3479 0.5160 1.0649 0.078 Uiso calc R 1 . .
    C C4 0.2939(6) 0.4835(3) 1.018(3) 0.072(4) Uani d . 1 . .
    H H4 0.2688 0.4881 1.1491 0.086 Uiso calc R 1 . .
    C C5 0.2800(5) 0.4597(3) 0.877(3) 0.061(4) Uani d . 1 . .
    C C6 0.3182(5) 0.4541(3) 0.692(3) 0.063(3) Uani d . 1 . .
    H H6 0.3098 0.4384 0.5945 0.076 Uiso calc R 1 . .
    C C7 0.4067(5) 0.4605(2) 0.431(2) 0.047(3) Uani d . 1 . .
    H H7 0.3905 0.4464 0.3315 0.057 Uiso calc R 1 . .
    C C8 0.4877(5) 0.4563(3) 0.155(2) 0.054(3) Uani d . 1 . .
    H H8A 0.5101 0.4703 0.0613 0.065 Uiso calc R 1 . .
    H H8B 0.4558 0.4488 0.0502 0.065 Uiso calc R 1 . .
    C C9 0.5294(6) 0.4331(2) 0.229(2) 0.060(3) Uani d . 1 . .
    H H9A 0.5067 0.4185 0.3124 0.072 Uiso calc R 1 . .
    H H9B 0.5599 0.4403 0.3420 0.072 Uiso calc R 1 . .
    C C10 0.5601(6) 0.4211(3) 0.000(2) 0.067(4) Uani d . 1 . .
    H H10A 0.5311 0.4209 -0.1338 0.081 Uiso calc R 1 . .
    H H10B 0.5934 0.4334 -0.0466 0.081 Uiso calc R 1 . .
    C C11 0.5399(7) 0.3702(3) 0.076(4) 0.106(6) Uani d . 1 . .
    H H11A 0.5609 0.3528 0.1037 0.160 Uiso calc R 1 . .
    H H11B 0.5146 0.3685 -0.0672 0.160 Uiso calc R 1 . .
    H H11C 0.5152 0.3746 0.2162 0.160 Uiso calc R 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
    Zn1 0.0402(10) 0.0639(13) 0.0479(11) -0.0023(10) 0.000 0.000
    Br1 0.0510(9) 0.1066(13) 0.1221(15) -0.0079(8) 0.0216(9) 0.0273(10)
    O1 0.048(5) 0.083(6) 0.047(5) 0.002(4) -0.006(4) -0.014(4)
    O2 0.101(8) 0.083(7) 0.078(7) 0.016(6) 0.018(6) -0.003(6)
    O3 0.104(9) 0.152(11) 0.075(9) 0.037(7) -0.015(7) 0.029(8)
    O4 0.099(9) 0.162(12) 0.065(8) 0.038(8) 0.005(7) -0.036(7)
    N1 0.038(5) 0.057(6) 0.048(6) 0.000(4) 0.009(4) 0.001(4)
    N2 0.085(8) 0.085(9) 0.072(8) 0.005(7) 0.023(7) -0.012(7)
    N3 0.063(8) 0.088(10) 0.106(12) 0.007(7) 0.007(9) -0.005(10)
    C1 0.053(7) 0.059(7) 0.036(6) -0.004(6) 0.009(5) 0.000(5)
    C2 0.028(5) 0.075(8) 0.047(7) 0.004(5) -0.004(5) -0.010(6)
    C3 0.049(7) 0.080(9) 0.065(9) 0.007(6) 0.004(6) -0.022(8)
    C4 0.048(8) 0.091(10) 0.077(11) 0.024(7) 0.023(7) 0.014(9)
    C5 0.047(8) 0.071(9) 0.065(9) 0.003(6) -0.003(6) 0.004(7)
    C6 0.043(7) 0.073(9) 0.073(9) 0.000(6) 0.001(7) -0.003(8)
    C7 0.047(6) 0.047(7) 0.048(7) -0.003(5) 0.003(6) -0.009(6)
    C8 0.050(7) 0.067(8) 0.046(7) -0.004(6) 0.007(5) 0.000(6)
    C9 0.068(8) 0.066(8) 0.045(8) 0.010(6) 0.023(6) 0.016(6)
    C10 0.068(9) 0.090(10) 0.044(8) 0.009(7) 0.020(6) -0.010(7)
    C11 0.069(10) 0.083(11) 0.17(2) -0.009(8) 0.014(12) 0.000(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
    Zn1 O1 2_665 1.914(8) ?
    Zn1 O1 . 1.914(8) y
    Zn1 N1 . 1.953(9) y
    Zn1 N1 2_665 1.953(9) ?
    Br1 C5 . 1.862(13) ?
    O1 C2 . 1.315(13) ?
    O2 N3 . 1.277(14) ?
    O3 N3 . 1.212(18) ?
    O4 N3 . 1.221(17) ?
    N1 C7 . 1.292(13) ?
    N1 C8 . 1.482(14) ?
    N2 C11 . 1.443(17) ?
    N2 C10 . 1.472(16) ?
    N2 H2A . 0.90 ?
    N2 H2B . 0.90 ?
    C1 C2 . 1.402(15) ?
    C1 C6 . 1.408(16) ?
    C1 C7 . 1.446(16) ?
    C2 C3 . 1.410(16) ?
    C3 C4 . 1.337(17) ?
    C3 H3 . 0.93 ?
    C4 C5 . 1.399(18) ?
    C4 H4 . 0.93 ?
    C5 C6 . 1.338(18) ?
    C6 H6 . 0.93 ?
    C7 H7 . 0.93 ?
    C8 C9 . 1.489(16) ?
    C8 H8A . 0.97 ?
    C8 H8B . 0.97 ?
    C9 C10 . 1.525(16) ?
    C9 H9A . 0.97 ?
    C9 H9B . 0.97 ?
    C10 H10A . 0.97 ?
    C10 H10B . 0.97 ?
    C11 H11A . 0.96 ?
    C11 H11B . 0.96 ?
    C11 H11C . 0.96 ?
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 Zn1 O1 2_665 . 114.3(5) y
    O1 Zn1 N1 2_665 . 116.6(4) y
    O1 Zn1 N1 . . 95.9(3) y
    O1 Zn1 N1 2_665 2_665 95.9(3) ?
    O1 Zn1 N1 . 2_665 116.6(4) ?
    N1 Zn1 N1 . 2_665 119.0(5) y
    C2 O1 Zn1 . . 123.3(7) ?
    C7 N1 C8 . . 114.6(10) ?
    C7 N1 Zn1 . . 122.5(8) ?
    C8 N1 Zn1 . . 122.8(7) ?
    C11 N2 C10 . . 117.6(12) ?
    C11 N2 H2A . . 107.9 ?
    C10 N2 H2A . . 107.9 ?
    C11 N2 H2B . . 107.9 ?
    C10 N2 H2B . . 107.9 ?
    H2A N2 H2B . . 107.2 ?
    O3 N3 O4 . . 124.3(14) ?
    O3 N3 O2 . . 117.5(15) ?
    O4 N3 O2 . . 118.2(16) ?
    C2 C1 C6 . . 118.3(11) ?
    C2 C1 C7 . . 124.7(10) ?
    C6 C1 C7 . . 116.9(11) ?
    O1 C2 C1 . . 124.3(10) ?
    O1 C2 C3 . . 118.8(11) ?
    C1 C2 C3 . . 116.7(10) ?
    C4 C3 C2 . . 121.8(12) ?
    C4 C3 H3 . . 119.1 ?
    C2 C3 H3 . . 119.1 ?
    C3 C4 C5 . . 122.7(13) ?
    C3 C4 H4 . . 118.7 ?
    C5 C4 H4 . . 118.7 ?
    C6 C5 C4 . . 115.8(12) ?
    C6 C5 Br1 . . 122.8(11) ?
    C4 C5 Br1 . . 121.4(10) ?
    C5 C6 C1 . . 124.5(13) ?
    C5 C6 H6 . . 117.7 ?
    C1 C6 H6 . . 117.7 ?
    N1 C7 C1 . . 125.7(11) ?
    N1 C7 H7 . . 117.1 ?
    C1 C7 H7 . . 117.1 ?
    N1 C8 C9 . . 110.6(10) ?
    N1 C8 H8A . . 109.5 ?
    C9 C8 H8A . . 109.5 ?
    N1 C8 H8B . . 109.5 ?
    C9 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 108.1 ?
    C8 C9 C10 . . 109.1(11) ?
    C8 C9 H9A . . 109.9 ?
    C10 C9 H9A . . 109.9 ?
    C8 C9 H9B . . 109.9 ?
    C10 C9 H9B . . 109.9 ?
    H9A C9 H9B . . 108.3 ?
    N2 C10 C9 . . 112.9(10) ?
    N2 C10 H10A . . 109.0 ?
    C9 C10 H10A . . 109.0 ?
    N2 C10 H10B . . 109.0 ?
    C9 C10 H10B . . 109.0 ?
    H10A C10 H10B . . 107.8 ?
    N2 C11 H11A . . 109.5 ?
    N2 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    N2 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
    O1 Zn1 O1 C2 2_665 . . . -102.4(9) ?
    N1 Zn1 O1 C2 . . . . 20.3(9) ?
    N1 Zn1 O1 C2 2_665 . . . 147.0(8) ?
    O1 Zn1 N1 C7 2_665 . . . 111.2(9) ?
    O1 Zn1 N1 C7 . . . . -9.7(9) ?
    N1 Zn1 N1 C7 2_665 . . . -134.6(9) ?
    O1 Zn1 N1 C8 2_665 . . . -71.2(9) ?
    O1 Zn1 N1 C8 . . . . 167.9(8) ?
    N1 Zn1 N1 C8 2_665 . . . 43.0(8) ?
    Zn1 O1 C2 C1 . . . . -19.9(15) ?
    Zn1 O1 C2 C3 . . . . 165.0(9) ?
    C6 C1 C2 O1 . . . . -179.2(11) ?
    C7 C1 C2 O1 . . . . 3.8(19) ?
    C6 C1 C2 C3 . . . . -4.0(17) ?
    C7 C1 C2 C3 . . . . 179.0(12) ?
    O1 C2 C3 C4 . . . . -179.5(11) ?
    C1 C2 C3 C4 . . . . 5.1(19) ?
    C2 C3 C4 C5 . . . . -3(2) ?
    C3 C4 C5 C6 . . . . 0.4(19) ?
    C3 C4 C5 Br1 . . . . -178.4(10) ?
    C4 C5 C6 C1 . . . . 0.6(19) ?
    Br1 C5 C6 C1 . . . . 179.3(10) ?
    C2 C1 C6 C5 . . . . 1.4(19) ?
    C7 C1 C6 C5 . . . . 178.6(12) ?
    C8 N1 C7 C1 . . . . -179.6(11) ?
    Zn1 N1 C7 C1 . . . . -1.8(16) ?
    C2 C1 C7 N1 . . . . 8(2) ?
    C6 C1 C7 N1 . . . . -168.8(11) ?
    C7 N1 C8 C9 . . . . -96.7(12) ?
    Zn1 N1 C8 C9 . . . . 85.5(11) ?
    N1 C8 C9 C10 . . . . -176.2(10) ?
    C11 N2 C10 C9 . . . . 67.1(18) ?
    C8 C9 C10 N2 . . . . -158.7(11) ?
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
    N2 H2A O2 9_554 0.90 2.00 2.830(19) 152
    N2 H2A O3 9_554 0.90 2.23 2.976(18) 140
    N2 H2B O2 9 0.90 2.08 2.882(19) 148
