##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-06-07
_journal_date_accepted     2012-06-12
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      8
_journal_page_first     o2321
_journal_page_last     o2322
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812026633
_journal_coeditor_code     BQ2366
_publ_contact_author_name     'Prof. Tahir, Muhammad Nawaz '
_publ_contact_author_address
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com, zsrkk@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
(E)-4-Amino-N'-(2-hydroxy-5-methoxybenzylidene)benzohydrazide
monohydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kargar, Hadi' .
;
Department of Chemistry,
Payame Noor University,
PO Box 19395-3697 Tehran,
I. R. of Iran
;
    'Kia, Reza'
;
Present address: Structural Dynamics of (Bio)Chemical Systems,
Max Planck Institute for Biophysical Chemistry,
Am Fassberg 11, 37077
Göttingen,
Germany.
;
;
      Department of Chemistry,
      Science and Research Branch,
      Islamic Azad University,
      Tehran,
      Iran
;
    'Tahir, Muhammad Nawaz' .
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(E)-4-Amino-N'-(2-hydroxy-5-methoxybenzylidene)benzohydrazide
monohydrate
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C15 H15 N3 O3, H2 O'
_chemical_formula_sum     'C15 H17 N3 O4'
_chemical_formula_iupac     'C15 H15 N3 O3, H2 O'
_chemical_formula_weight     303.32
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     4.7376(5)
_cell_length_b     13.270(2)
_cell_length_c     11.7265(16)
_cell_angle_alpha     90.00
_cell_angle_beta     98.459(4)
_cell_angle_gamma     90.00
_cell_volume     729.18(17)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     873
_cell_measurement_theta_min     2.45
_cell_measurement_theta_max     28.45
_cell_measurement_temperature     291(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     white
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.381
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     320
_exptl_absorpt_coefficient_mu     0.102
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.9720
_exptl_absorpt_correction_T_max     0.9819
_exptl_special_details     ?
_diffrn_ambient_temperature     291(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 APEXII CCD area-detector
;
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6511
_diffrn_reflns_av_R_equivalents     0.0280
_diffrn_reflns_av_sigmaI/netI     0.0271
_diffrn_reflns_theta_min     1.76
_diffrn_reflns_theta_max     27.16
_diffrn_reflns_theta_full     27.16
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     15
_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     1679
_reflns_number_gt     1433
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0446
_refine_ls_R_factor_gt     0.0353
_refine_ls_wR_factor_gt     0.0796
_refine_ls_wR_factor_ref     0.0852
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     1679
_refine_ls_number_parameters     200
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0414P)²+0.0579P] 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     0.137
_refine_diff_density_min     -0.129
_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     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.2636(4) 0.77661(14) -0.05541(17) 0.0508(5) Uani d . 1 1 . .
    O O2 -0.2127(4) 0.80740(14) 0.21112(17) 0.0525(5) Uani d . 1 1 . .
    H H2 -0.1070 0.7823 0.1570 0.079 Uiso d R 1 1 . .
    O O3 -0.7483(4) 0.51216(16) 0.43124(16) 0.0576(6) Uani d . 1 1 . .
    O O1W 0.2220(4) 0.39655(14) 0.06445(17) 0.0554(5) Uani d . 1 1 . .
    H H1W1 0.3915 0.3618 0.0655 0.083 Uiso d R 1 1 . .
    H H2W1 0.0724 0.3628 0.0602 0.083 Uiso d R 1 1 . .
    N N1 0.9460(5) 0.49031(19) -0.3593(2) 0.0563(6) Uani d . 1 1 . .
    H H1N1 1.0085 0.5262 -0.4186 0.084 Uiso d R 1 1 . .
    H H2N1 1.0325 0.4284 -0.3229 0.084 Uiso d R 1 1 . .
    N N2 0.1583(4) 0.62403(16) 0.01294(17) 0.0385(5) Uani d . 1 1 . .
    H H2N 0.1776 0.5530 0.0164 0.046 Uiso d R 1 1 . .
    N N3 -0.0003(4) 0.66404(16) 0.09130(17) 0.0380(5) Uani d . 1 1 . .
    C C1 0.4541(4) 0.6311(2) -0.1357(2) 0.0343(5) Uani d . 1 1 . .
    C C2 0.5460(5) 0.53219(18) -0.1196(2) 0.0389(6) Uani d . 1 1 . .
    H H2A 0.4945 0.4956 -0.0582 0.047 Uiso calc R 1 1 . .
    C C3 0.7107(5) 0.48700(19) -0.1917(2) 0.0424(6) Uani d . 1 1 . .
    H H3A 0.7718 0.4209 -0.1778 0.051 Uiso calc R 1 1 . .
    C C4 0.7876(5) 0.5391(2) -0.2859(2) 0.0409(6) Uani d . 1 1 . .
    C C5 0.6937(6) 0.6372(2) -0.3037(2) 0.0470(6) Uani d . 1 1 . .
    H H5A 0.7407 0.6732 -0.3664 0.056 Uiso calc R 1 1 . .
    C C6 0.5309(5) 0.6824(2) -0.2298(2) 0.0439(6) Uani d . 1 1 . .
    H H6A 0.4714 0.7487 -0.2432 0.053 Uiso calc R 1 1 . .
    C C7 0.2861(5) 0.68406(19) -0.0575(2) 0.0359(5) Uani d . 1 1 . .
    C C8 -0.1204(5) 0.59925(19) 0.1497(2) 0.0388(6) Uani d . 1 1 . .
    H H8A -0.0947 0.5309 0.1370 0.047 Uiso calc R 1 1 . .
    C C9 -0.2965(5) 0.6304(2) 0.2356(2) 0.0357(5) Uani d . 1 1 . .
    C C10 -0.3358(5) 0.7308(2) 0.2623(2) 0.0386(5) Uani d . 1 1 . .
    C C11 -0.5064(5) 0.7548(2) 0.3461(2) 0.0462(7) Uani d . 1 1 . .
    H H11A -0.5315 0.8219 0.3651 0.055 Uiso calc R 1 1 . .
    C C12 -0.6366(6) 0.6808(2) 0.4005(2) 0.0459(7) Uani d . 1 1 . .
    H H12A -0.7489 0.6981 0.4562 0.055 Uiso calc R 1 1 . .
    C C13 -0.6028(5) 0.5804(2) 0.3732(2) 0.0421(6) Uani d . 1 1 . .
    C C14 -0.4317(5) 0.5551(2) 0.2919(2) 0.0404(6) Uani d . 1 1 . .
    H H14A -0.4058 0.4877 0.2743 0.049 Uiso calc R 1 1 . .
    C C15 -0.7400(8) 0.4101(3) 0.3976(3) 0.0687(9) Uani d . 1 1 . .
    H H15A -0.8667 0.3713 0.4372 0.103 Uiso calc R 1 1 . .
    H H15B -0.5491 0.3848 0.4169 0.103 Uiso calc R 1 1 . .
    H H15C -0.7986 0.4047 0.3159 0.103 Uiso calc R 1 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
    O1 0.0495(10) 0.0383(11) 0.0708(13) 0.0017(8) 0.0294(9) -0.0014(9)
    O2 0.0604(11) 0.0439(11) 0.0593(12) -0.0043(9) 0.0290(10) -0.0038(9)
    O3 0.0680(13) 0.0610(13) 0.0512(12) -0.0032(10) 0.0335(10) 0.0064(9)
    O1W 0.0532(11) 0.0398(10) 0.0783(14) -0.0022(9) 0.0271(10) 0.0019(9)
    N1 0.0682(15) 0.0580(15) 0.0502(13) 0.0072(13) 0.0343(12) -0.0005(12)
    N2 0.0362(10) 0.0410(11) 0.0421(11) 0.0000(10) 0.0183(9) -0.0052(10)
    N3 0.0316(10) 0.0471(12) 0.0378(11) 0.0012(9) 0.0138(8) -0.0056(9)
    C1 0.0305(11) 0.0378(13) 0.0363(12) -0.0033(10) 0.0101(9) -0.0029(10)
    C2 0.0437(13) 0.0367(13) 0.0406(13) -0.0007(11) 0.0199(11) 0.0026(10)
    C3 0.0483(14) 0.0364(14) 0.0460(14) 0.0041(11) 0.0182(12) 0.0000(11)
    C4 0.0390(13) 0.0484(15) 0.0385(13) -0.0013(11) 0.0161(11) -0.0050(11)
    C5 0.0570(15) 0.0480(16) 0.0407(14) -0.0011(13) 0.0227(12) 0.0104(12)
    C6 0.0526(15) 0.0372(14) 0.0452(14) 0.0025(12) 0.0184(12) 0.0028(11)
    C7 0.0282(11) 0.0386(14) 0.0421(14) -0.0011(10) 0.0093(10) -0.0026(11)
    C8 0.0372(12) 0.0430(14) 0.0386(13) 0.0039(10) 0.0135(10) -0.0034(10)
    C9 0.0293(11) 0.0459(14) 0.0331(12) 0.0025(11) 0.0084(9) -0.0032(11)
    C10 0.0365(13) 0.0452(14) 0.0356(12) 0.0012(11) 0.0103(10) -0.0003(11)
    C11 0.0495(15) 0.0501(17) 0.0412(14) 0.0055(12) 0.0143(12) -0.0084(12)
    C12 0.0466(14) 0.0589(18) 0.0353(13) 0.0068(13) 0.0166(11) -0.0042(13)
    C13 0.0413(14) 0.0544(16) 0.0326(13) 0.0031(12) 0.0118(11) 0.0027(12)
    C14 0.0422(13) 0.0427(14) 0.0391(13) 0.0072(11) 0.0148(11) -0.0014(11)
    C15 0.091(2) 0.0530(19) 0.070(2) -0.0032(17) 0.0381(19) 0.0106(16)
_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
    O1 C7 . 1.233(3) ?
    O2 C10 . 1.355(3) ?
    O2 H2 . 0.9261 ?
    O3 C13 . 1.377(3) ?
    O3 C15 . 1.413(4) ?
    O1W H1W1 . 0.9247 ?
    O1W H2W1 . 0.8339 ?
    N1 C4 . 1.383(3) ?
    N1 H1N1 . 0.9272 ?
    N1 H2N1 . 0.9864 ?
    N2 C7 . 1.353(3) ?
    N2 N3 . 1.376(3) ?
    N2 H2N . 0.9473 ?
    N3 C8 . 1.284(3) ?
    C1 C2 . 1.387(3) ?
    C1 C6 . 1.390(3) ?
    C1 C7 . 1.478(3) ?
    C2 C3 . 1.370(3) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.396(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.383(4) ?
    C5 C6 . 1.379(3) ?
    C5 H5A . 0.9300 ?
    C6 H6A . 0.9300 ?
    C8 C9 . 1.459(3) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.387(4) ?
    C9 C14 . 1.403(4) ?
    C10 C11 . 1.398(3) ?
    C11 C12 . 1.366(4) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.386(4) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.381(3) ?
    C14 H14A . 0.9300 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 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
    C10 O2 H2 . . 110.2 ?
    C13 O3 C15 . . 117.1(2) ?
    H1W1 O1W H2W1 . . 117.5 ?
    C4 N1 H1N1 . . 119.3 ?
    C4 N1 H2N1 . . 110.4 ?
    H1N1 N1 H2N1 . . 126.4 ?
    C7 N2 N3 . . 121.2(2) ?
    C7 N2 H2N . . 124.2 ?
    N3 N2 H2N . . 114.5 ?
    C8 N3 N2 . . 115.2(2) ?
    C2 C1 C6 . . 117.3(2) ?
    C2 C1 C7 . . 123.5(2) ?
    C6 C1 C7 . . 119.2(2) ?
    C3 C2 C1 . . 121.7(2) ?
    C3 C2 H2A . . 119.1 ?
    C1 C2 H2A . . 119.1 ?
    C2 C3 C4 . . 120.7(2) ?
    C2 C3 H3A . . 119.7 ?
    C4 C3 H3A . . 119.7 ?
    C5 C4 N1 . . 122.6(2) ?
    C5 C4 C3 . . 118.1(2) ?
    N1 C4 C3 . . 119.3(2) ?
    C6 C5 C4 . . 120.8(2) ?
    C6 C5 H5A . . 119.6 ?
    C4 C5 H5A . . 119.6 ?
    C5 C6 C1 . . 121.5(2) ?
    C5 C6 H6A . . 119.3 ?
    C1 C6 H6A . . 119.3 ?
    O1 C7 N2 . . 121.8(2) ?
    O1 C7 C1 . . 122.8(2) ?
    N2 C7 C1 . . 115.4(2) ?
    N3 C8 C9 . . 121.5(2) ?
    N3 C8 H8A . . 119.3 ?
    C9 C8 H8A . . 119.3 ?
    C10 C9 C14 . . 119.5(2) ?
    C10 C9 C8 . . 122.5(2) ?
    C14 C9 C8 . . 118.0(2) ?
    O2 C10 C9 . . 122.7(2) ?
    O2 C10 C11 . . 118.1(2) ?
    C9 C10 C11 . . 119.2(2) ?
    C12 C11 C10 . . 120.8(3) ?
    C12 C11 H11A . . 119.6 ?
    C10 C11 H11A . . 119.6 ?
    C11 C12 C13 . . 120.6(2) ?
    C11 C12 H12A . . 119.7 ?
    C13 C12 H12A . . 119.7 ?
    O3 C13 C14 . . 124.7(3) ?
    O3 C13 C12 . . 115.8(2) ?
    C14 C13 C12 . . 119.5(2) ?
    C13 C14 C9 . . 120.5(2) ?
    C13 C14 H14A . . 119.8 ?
    C9 C14 H14A . . 119.8 ?
    O3 C15 H15A . . 109.5 ?
    O3 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O3 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 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
    C7 N2 N3 C8 . . . . 177.2(2) ?
    C6 C1 C2 C3 . . . . 1.3(3) ?
    C7 C1 C2 C3 . . . . -177.5(2) ?
    C1 C2 C3 C4 . . . . -1.2(4) ?
    C2 C3 C4 C5 . . . . 0.2(4) ?
    C2 C3 C4 N1 . . . . -177.9(2) ?
    N1 C4 C5 C6 . . . . 178.6(3) ?
    C3 C4 C5 C6 . . . . 0.6(4) ?
    C4 C5 C6 C1 . . . . -0.5(4) ?
    C2 C1 C6 C5 . . . . -0.4(4) ?
    C7 C1 C6 C5 . . . . 178.4(2) ?
    N3 N2 C7 O1 . . . . -0.8(4) ?
    N3 N2 C7 C1 . . . . 178.87(19) ?
    C2 C1 C7 O1 . . . . 162.1(2) ?
    C6 C1 C7 O1 . . . . -16.6(4) ?
    C2 C1 C7 N2 . . . . -17.6(3) ?
    C6 C1 C7 N2 . . . . 163.7(2) ?
    N2 N3 C8 C9 . . . . -179.7(2) ?
    N3 C8 C9 C10 . . . . -2.5(3) ?
    N3 C8 C9 C14 . . . . 177.0(2) ?
    C14 C9 C10 O2 . . . . -179.8(2) ?
    C8 C9 C10 O2 . . . . -0.3(4) ?
    C14 C9 C10 C11 . . . . 0.9(3) ?
    C8 C9 C10 C11 . . . . -179.6(2) ?
    O2 C10 C11 C12 . . . . 179.8(2) ?
    C9 C10 C11 C12 . . . . -0.8(4) ?
    C10 C11 C12 C13 . . . . -0.2(4) ?
    C15 O3 C13 C14 . . . . -5.6(4) ?
    C15 O3 C13 C12 . . . . 174.2(3) ?
    C11 C12 C13 O3 . . . . -178.6(2) ?
    C11 C12 C13 C14 . . . . 1.2(4) ?
    O3 C13 C14 C9 . . . . 178.7(2) ?
    C12 C13 C14 C9 . . . . -1.1(4) ?
    C10 C9 C14 C13 . . . . 0.0(3) ?
    C8 C9 C14 C13 . . . . -179.4(2) ?
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
    O1W H1W1 O1 2_645 0.9200 2.0000 2.926(3) 174 y
    O2 H2 N3 . 0.9300 1.8500 2.650(3) 143 y
    O1W H2W1 O1 2_545 0.8300 1.9500 2.787(3) 176 y
    N2 H2N O1W . 0.9500 2.1500 3.084(3) 167 y
    N1 H1N1 O3 1_754 0.9300 2.2500 3.043(3) 143 y
    N1 H2N1 O2 2_645 0.9900 2.1700 3.141(3) 169 y
    C2 H2A O1W . 0.9300 2.4500 3.351(3) 163 y
    C8 H8A O1W . 0.9300 2.5600 3.368(3) 146 y
