##############################################################################
#                                                                            #
# 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     2013-01-12
_journal_date_accepted     2013-01-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      2
_journal_page_first     o276
_journal_page_last     o276
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681300175X
_journal_coeditor_code     RZ5038
_publ_contact_author_name     'Yousuf, S. '
_publ_contact_author_address
;
      H.E.J Research Institute of Chemistry,
      International Cenetr for Chemical and Biological Sciences,
      University of Karachi,
      Karachi-75270, Pakistan
;
_publ_contact_author_email     'dr.sammer.yousuf@gmail.com'
_publ_contact_author_fax     '+92-21 34819018-9'
_publ_contact_author_phone     '+92-21 34824924'
_publ_section_title
;
(E)-N'-(4-Chlorobenzylidene)-2-methoxybenzohydrazide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    ' M. Syukri. Baharudin' ?
;     Atta-ur-Rahman Institute for Natural Product Discovery,
      Universiti Teknologi MARA (UiTM), Puncak Alam Campus,
      42300 Bandar Puncak Alam,
      Selangor D. E. Malaysia
;
    'Muhammad Taha' ?
;     Atta-ur-Rahman Institute for Natural Product Discovery,
      Universiti Teknologi MARA (UiTM), Puncak Alam Campus,
      42300 Bandar Puncak Alam,
      Selangor D. E. Malaysia
;
    'Nor Hadiani Ismail' ?
;
     Faculty of Applied Science
     Universiti Teknologi MARA (UiTM),
     40450 Shah Alam
     Selangor D. E. Malaysia
;
    'Syed Adnan Ali Shah' ?
;     Atta-ur-Rahman Institute for Natural Product Discovery,
      Universiti Teknologi MARA (UiTM), Puncak Alam Campus,
      42300 Bandar Puncak Alam,
      Selangor D. E. Malaysia
      Department of Pharmacology and Chemistry,
      Faculty of Pharmacy,
      Universiti Teknologi MARA (UiTM), Puncak Alam Campus,
      42300 Puncak Alam, Selangor D. E., Malaysia
;
    'Sammer Yousuf' ?
;     H.E.J. Research Institute of Chemistry,
      International Center for Chemical and Biological Sciences,
      University of Karachi,
      Karachi 75270, Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(E)-N'-(4-Chlorobenzylidene)-2-methoxybenzohydrazide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H13 Cl N2 O2'
_chemical_formula_sum     'C15 H13 Cl N2 O2'
_chemical_formula_iupac     'C15 H13 Cl N2 O2'
_chemical_formula_weight     288.72
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a '
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'x, -y-1/2, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     12.5830(7)
_cell_length_b     9.8335(5)
_cell_length_c     23.6377(13)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2924.8(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3504
_cell_measurement_theta_min     2.36
_cell_measurement_theta_max     24.09
_cell_measurement_temperature     273(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.311
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1200
_exptl_absorpt_coefficient_mu     0.263
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.8840
_exptl_absorpt_correction_T_max     0.9741
_exptl_special_details     ?
_diffrn_ambient_temperature     273(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 APEX CCD area-detector
;
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     16194
_diffrn_reflns_av_R_equivalents     0.0299
_diffrn_reflns_av_sigmaI/netI     0.0197
_diffrn_reflns_theta_min     2.36
_diffrn_reflns_theta_max     25.49
_diffrn_reflns_theta_full     25.49
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     ?
_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 >
σ(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     2713
_reflns_number_gt     2021
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0622
_refine_ls_R_factor_gt     0.0444
_refine_ls_wR_factor_gt     0.1105
_refine_ls_wR_factor_ref     0.1235
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.063
_refine_ls_number_reflns     2713
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0533P)²+0.7724P] 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     0.321
_refine_diff_density_min     -0.347
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) 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
    Cl Cl1 0.01370(6) 0.06519(7) 0.64198(3) 0.0891(3) Uani d . 1 1 . .
    O O1 0.18055(13) 0.53482(16) 0.95365(6) 0.0713(4) Uani d . 1 1 . .
    O O2 0.43399(11) 0.28997(14) 0.99795(6) 0.0659(4) Uani d . 1 1 . .
    N N1 0.27223(15) 0.3462(2) 0.93138(7) 0.0582(5) Uani d . 1 1 . .
    H H1A 0.3141(16) 0.295(2) 0.9402(8) 0.048(6) Uiso d . 1 1 . .
    N N2 0.21338(13) 0.32469(18) 0.88327(7) 0.0578(5) Uani d . 1 1 . .
    C C1 0.2839(2) 0.5735(2) 1.05402(9) 0.0710(6) Uani d . 1 1 . .
    H H1B 0.2255 0.6267 1.0443 0.085 Uiso calc R 1 1 . .
    C C2 0.3375(2) 0.5997(3) 1.10386(11) 0.0896(8) Uani d . 1 1 . .
    H H2B 0.3155 0.6702 1.1274 0.108 Uiso calc R 1 1 . .
    C C3 0.4228(3) 0.5217(4) 1.11831(11) 0.0981(9) Uani d . 1 1 . .
    H H3A 0.4587 0.5393 1.1519 0.118 Uiso calc R 1 1 . .
    C C4 0.4567(2) 0.4175(3) 1.08405(10) 0.0800(7) Uani d . 1 1 . .
    H H4A 0.5150 0.3652 1.0945 0.096 Uiso calc R 1 1 . .
    C C5 0.40351(16) 0.3906(2) 1.03376(8) 0.0562(5) Uani d . 1 1 . .
    C C6 0.31540(16) 0.4690(2) 1.01800(8) 0.0536(5) Uani d . 1 1 . .
    C C7 0.25085(17) 0.4537(2) 0.96504(8) 0.0532(5) Uani d . 1 1 . .
    C C8 0.23811(16) 0.2194(2) 0.85504(8) 0.0607(6) Uani d . 1 1 . .
    H H8A 0.2935 0.1645 0.8675 0.073 Uiso calc R 1 1 . .
    C C9 0.18113(16) 0.1828(2) 0.80327(8) 0.0567(5) Uani d . 1 1 . .
    C C10 0.09208(18) 0.2521(2) 0.78495(9) 0.0645(6) Uani d . 1 1 . .
    H H10A 0.0663 0.3246 0.8062 0.077 Uiso calc R 1 1 . .
    C C11 0.04081(19) 0.2156(2) 0.73582(9) 0.0678(6) Uani d . 1 1 . .
    H H11A -0.0191 0.2632 0.7240 0.081 Uiso calc R 1 1 . .
    C C12 0.07826(18) 0.1091(2) 0.70448(8) 0.0645(6) Uani d . 1 1 . .
    C C13 0.1646(2) 0.0373(3) 0.72182(11) 0.0889(8) Uani d . 1 1 . .
    H H13A 0.1889 -0.0359 0.7006 0.107 Uiso calc R 1 1 . .
    C C14 0.2162(2) 0.0741(3) 0.77145(11) 0.0843(8) Uani d . 1 1 . .
    H H14A 0.2751 0.0247 0.7834 0.101 Uiso calc R 1 1 . .
    C C15 0.51850(19) 0.2009(2) 1.01362(11) 0.0751(7) Uani d . 1 1 . .
    H H15A 0.5257 0.1307 0.9857 0.113 Uiso calc R 1 1 . .
    H H15B 0.5031 0.1606 1.0497 0.113 Uiso calc R 1 1 . .
    H H15C 0.5836 0.2515 1.0160 0.113 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
    Cl1 0.1105(6) 0.0983(6) 0.0586(4) -0.0205(4) -0.0205(3) -0.0091(3)
    O1 0.0817(11) 0.0609(10) 0.0711(10) 0.0121(8) -0.0116(8) 0.0011(7)
    O2 0.0701(9) 0.0635(10) 0.0640(9) 0.0090(7) -0.0198(7) -0.0044(8)
    N1 0.0554(11) 0.0685(12) 0.0506(10) 0.0102(10) -0.0114(8) -0.0033(9)
    N2 0.0566(10) 0.0696(12) 0.0472(9) 0.0031(8) -0.0080(7) -0.0016(8)
    C1 0.0811(16) 0.0689(15) 0.0631(13) -0.0042(12) 0.0063(11) -0.0067(11)
    C2 0.109(2) 0.092(2) 0.0677(15) -0.0094(17) 0.0051(15) -0.0277(14)
    C3 0.109(2) 0.122(2) 0.0634(16) -0.011(2) -0.0229(15) -0.0227(17)
    C4 0.0838(16) 0.0930(19) 0.0632(14) -0.0032(14) -0.0199(12) -0.0054(13)
    C5 0.0597(12) 0.0579(13) 0.0510(11) -0.0119(10) -0.0057(9) 0.0025(10)
    C6 0.0600(12) 0.0528(12) 0.0481(10) -0.0093(10) 0.0017(9) 0.0026(9)
    C7 0.0565(12) 0.0529(12) 0.0501(11) -0.0034(10) 0.0005(9) 0.0048(9)
    C8 0.0565(12) 0.0751(15) 0.0504(11) 0.0103(11) -0.0054(9) 0.0000(11)
    C9 0.0601(12) 0.0651(13) 0.0449(10) 0.0040(10) -0.0014(9) 0.0003(9)
    C10 0.0707(14) 0.0663(14) 0.0564(12) 0.0058(11) -0.0077(10) -0.0072(10)
    C11 0.0705(14) 0.0718(15) 0.0610(13) 0.0018(12) -0.0149(11) 0.0016(11)
    C12 0.0735(14) 0.0731(15) 0.0468(11) -0.0122(12) -0.0056(10) 0.0004(10)
    C13 0.1018(19) 0.095(2) 0.0701(15) 0.0180(16) -0.0084(14) -0.0314(14)
    C14 0.0852(17) 0.097(2) 0.0708(15) 0.0272(15) -0.0162(13) -0.0182(14)
    C15 0.0708(15) 0.0766(17) 0.0778(16) 0.0116(12) -0.0149(12) 0.0070(13)
_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
    Cl1 C12 . 1.740(2) ?
    O1 C7 . 1.221(2) ?
    O2 C5 . 1.357(2) ?
    O2 C15 . 1.427(2) ?
    N1 C7 . 1.350(3) ?
    N1 N2 . 1.374(2) ?
    N1 H1A . 0.76(2) ?
    N2 C8 . 1.270(3) ?
    C1 C2 . 1.382(3) ?
    C1 C6 . 1.392(3) ?
    C1 H1B . 0.9300 ?
    C2 C3 . 1.363(4) ?
    C2 H2B . 0.9300 ?
    C3 C4 . 1.374(4) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.390(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.401(3) ?
    C6 C7 . 1.500(3) ?
    C8 C9 . 1.463(3) ?
    C8 H8A . 0.9300 ?
    C9 C14 . 1.380(3) ?
    C9 C10 . 1.381(3) ?
    C10 C11 . 1.376(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.366(3) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.359(3) ?
    C13 C14 . 1.389(3) ?
    C13 H13A . 0.9300 ?
    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
    C5 O2 C15 . . 119.75(16) ?
    C7 N1 N2 . . 120.07(19) ?
    C7 N1 H1A . . 119.8(16) ?
    N2 N1 H1A . . 119.9(16) ?
    C8 N2 N1 . . 115.37(18) ?
    C2 C1 C6 . . 121.3(2) ?
    C2 C1 H1B . . 119.3 ?
    C6 C1 H1B . . 119.3 ?
    C3 C2 C1 . . 119.5(3) ?
    C3 C2 H2B . . 120.2 ?
    C1 C2 H2B . . 120.2 ?
    C2 C3 C4 . . 121.1(2) ?
    C2 C3 H3A . . 119.5 ?
    C4 C3 H3A . . 119.5 ?
    C3 C4 C5 . . 119.8(3) ?
    C3 C4 H4A . . 120.1 ?
    C5 C4 H4A . . 120.1 ?
    O2 C5 C4 . . 122.5(2) ?
    O2 C5 C6 . . 117.33(17) ?
    C4 C5 C6 . . 120.2(2) ?
    C1 C6 C5 . . 118.0(2) ?
    C1 C6 C7 . . 115.5(2) ?
    C5 C6 C7 . . 126.51(19) ?
    O1 C7 N1 . . 121.7(2) ?
    O1 C7 C6 . . 120.70(19) ?
    N1 C7 C6 . . 117.56(19) ?
    N2 C8 C9 . . 121.32(19) ?
    N2 C8 H8A . . 119.3 ?
    C9 C8 H8A . . 119.3 ?
    C14 C9 C10 . . 118.1(2) ?
    C14 C9 C8 . . 119.3(2) ?
    C10 C9 C8 . . 122.58(19) ?
    C11 C10 C9 . . 121.1(2) ?
    C11 C10 H10A . . 119.5 ?
    C9 C10 H10A . . 119.5 ?
    C12 C11 C10 . . 119.7(2) ?
    C12 C11 H11A . . 120.1 ?
    C10 C11 H11A . . 120.1 ?
    C13 C12 C11 . . 120.7(2) ?
    C13 C12 Cl1 . . 120.00(19) ?
    C11 C12 Cl1 . . 119.31(18) ?
    C12 C13 C14 . . 119.6(2) ?
    C12 C13 H13A . . 120.2 ?
    C14 C13 H13A . . 120.2 ?
    C9 C14 C13 . . 120.8(2) ?
    C9 C14 H14A . . 119.6 ?
    C13 C14 H14A . . 119.6 ?
    O2 C15 H15A . . 109.5 ?
    O2 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    O2 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 N1 N2 C8 . . . . -178.62(19) ?
    C6 C1 C2 C3 . . . . -0.2(4) ?
    C1 C2 C3 C4 . . . . 0.2(5) ?
    C2 C3 C4 C5 . . . . 0.0(4) ?
    C15 O2 C5 C4 . . . . 4.9(3) ?
    C15 O2 C5 C6 . . . . -175.69(19) ?
    C3 C4 C5 O2 . . . . 179.3(2) ?
    C3 C4 C5 C6 . . . . -0.2(4) ?
    C2 C1 C6 C5 . . . . 0.1(3) ?
    C2 C1 C6 C7 . . . . -179.1(2) ?
    O2 C5 C6 C1 . . . . -179.35(18) ?
    C4 C5 C6 C1 . . . . 0.1(3) ?
    O2 C5 C6 C7 . . . . -0.2(3) ?
    C4 C5 C6 C7 . . . . 179.2(2) ?
    N2 N1 C7 O1 . . . . -0.9(3) ?
    N2 N1 C7 C6 . . . . 177.96(17) ?
    C1 C6 C7 O1 . . . . 4.8(3) ?
    C5 C6 C7 O1 . . . . -174.3(2) ?
    C1 C6 C7 N1 . . . . -174.05(19) ?
    C5 C6 C7 N1 . . . . 6.8(3) ?
    N1 N2 C8 C9 . . . . 179.13(18) ?
    N2 C8 C9 C14 . . . . 174.7(2) ?
    N2 C8 C9 C10 . . . . -6.1(3) ?
    C14 C9 C10 C11 . . . . -1.2(3) ?
    C8 C9 C10 C11 . . . . 179.5(2) ?
    C9 C10 C11 C12 . . . . 0.0(4) ?
    C10 C11 C12 C13 . . . . 1.1(4) ?
    C10 C11 C12 Cl1 . . . . -179.24(18) ?
    C11 C12 C13 C14 . . . . -1.0(4) ?
    Cl1 C12 C13 C14 . . . . 179.3(2) ?
    C10 C9 C14 C13 . . . . 1.3(4) ?
    C8 C9 C14 C13 . . . . -179.4(2) ?
    C12 C13 C14 C9 . . . . -0.2(4) ?
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
    N1 H1A O2 . 0.76(2) 2.04(2) 2.632(2) 135.7(19) yes
    N1 H1A O1 8_655 0.76(2) 2.58(2) 3.163(3) 135.5(19) yes
    C8 H8A O1 8_655 0.9300 2.4200 3.127(3) 132.3 yes
