##############################################################################
###                                                                        ###
###        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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-06-13
_journal_date_accepted     2007-06-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      7
_journal_page_first     o3252
_journal_page_last     o3252
_journal_paper_category     QO
_journal_coeditor_code     AT2330
_publ_contact_author_name     'Prof. Tai xishi'
_publ_contact_author_address
;
      Department of Chemistry and Chemical Engineering,
      Weifang University,
      Weifang 261061,
      P. R. China
;
_publ_contact_author_email     taixishi@lzu.edu.cn
_publ_contact_author_fax     '(+86)536 8785157'
_publ_contact_author_phone     '(+86)536 8785283'
_publ_section_title
;
3,4-Dimethylbenzaldehyde (3-pyridylcarbonyl)hydrazone monohydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Xi-Shi Tai' ?
;     Department of Chemistry and Chemical Engineering,
      Weifang University, Weifang 261061,
      People's Republic of China
;
    'Ming-Yang Hao' ?
;     Clinical College of Weifang Medical University,
      Weifang 261042,
      People's Republic of China
;
    'Yi-Min Feng' ?
;     Department of Chemistry and Chemical Engineering,
      Weifang University, Weifang 261061,
      People's Republic of China
;
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     ?
data_I
_chemical_name_systematic
;
3,4-Dimethylbenzaldehyde (3-pyridylcarbonyl)hydrazone monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H15 N3 O, H2 O'
_chemical_formula_sum     'C15 H17 N3 O2'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C15 H15 N3 O, H2 O'
_chemical_formula_weight     271.32
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2 y b c'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 x,1/2-y,1/2+z
_cell_length_a     13.4762(19)
_cell_length_b     6.5174(14)
_cell_length_c     16.497(2)
_cell_angle_alpha     90
_cell_angle_beta     101.629(2)
_cell_angle_gamma     90
_cell_volume     1419.2(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1686
_cell_measurement_theta_min     2.68
_cell_measurement_theta_max     26.89
_cell_measurement_temperature     298
_cell_special_details
;
;
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.560
_exptl_crystal_size_mid     0.530
_exptl_crystal_size_min     0.490
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.270
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     576
_exptl_absorpt_coefficient_mu     0.087
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.953
_exptl_absorpt_correction_T_max     0.959
_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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6293
_diffrn_reflns_av_R_equivalents     0.0383
_diffrn_reflns_av_sigmaI/netI     0.0455
_diffrn_reflns_theta_min     1.54
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     19
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs 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     2475
_reflns_number_gt     1583
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0794
_refine_ls_R_factor_gt     0.0450
_refine_ls_wR_factor_gt     0.1074
_refine_ls_wR_factor_ref     0.1322
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     2475
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0593P)²+0.2072P] 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     0.213
_refine_diff_density_min     -0.182
_refine_ls_extinction_method     'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    O O 0.0106 0.0060 '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'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    C C 0.0033 0.0016 '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'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    O O1 0.32848(12) 0.7209(2) -0.01437(8) 0.0570(6) Uani . . 1.000
    N N1 0.40161(16) 1.0572(3) -0.20590(10) 0.0613(7) Uani . . 1.000
    N N2 0.30314(13) 1.0062(3) 0.05661(9) 0.0478(6) Uani . . 1.000
    N N3 0.26026(13) 0.8926(3) 0.11142(10) 0.0472(6) Uani . . 1.000
    C C1 0.37042(16) 0.9576(3) -0.14497(12) 0.0508(8) Uani . . 1.000
    C C2 0.37106(14) 1.0398(3) -0.06760(11) 0.0374(6) Uani . . 1.000
    C C3 0.40561(17) 1.2374(3) -0.05342(12) 0.0499(8) Uani . . 1.000
    C C4 0.44022(17) 1.3419(4) -0.11451(13) 0.0565(8) Uani . . 1.000
    C C5 0.43719(17) 1.2463(4) -0.18867(13) 0.0571(9) Uani . . 1.000
    C C6 0.33334(15) 0.9064(3) -0.00641(11) 0.0411(7) Uani . . 1.000
    C C7 0.23315(15) 0.9945(3) 0.16883(12) 0.0468(7) Uani . . 1.000
    C C8 0.18329(15) 0.8997(3) 0.22987(11) 0.0424(7) Uani . . 1.000
    C C9 0.17182(15) 1.0139(3) 0.29861(12) 0.0467(7) Uani . . 1.000
    C C10 0.12531(15) 0.9365(4) 0.35975(12) 0.0469(8) Uani . . 1.000
    C C11 0.08658(15) 0.7372(4) 0.35100(12) 0.0477(8) Uani . . 1.000
    C C12 0.09697(16) 0.6241(4) 0.28210(12) 0.0505(8) Uani . . 1.000
    C C13 0.14457(16) 0.7015(3) 0.22211(12) 0.0491(8) Uani . . 1.000
    C C14 0.11591(19) 1.0666(4) 0.43276(14) 0.0676(10) Uani . . 1.000
    C C15 0.03416(19) 0.6467(4) 0.41503(14) 0.0705(10) Uani . . 1.000
    O O2 0.32861(13) 0.4266(2) 0.11411(8) 0.0642(6) Uani . . 1.000
    H H1 0.34670 0.82420 -0.15520 0.0610 Uiso calc R 1.000
    H H2 0.31050 1.13680 0.06230 0.0570 Uiso calc R 1.000
    H H3 0.40560 1.30010 -0.00280 0.0600 Uiso calc R 1.000
    H H4 0.46520 1.47480 -0.10560 0.0680 Uiso calc R 1.000
    H H5 0.46140 1.31750 -0.22950 0.0690 Uiso calc R 1.000
    H H7 0.24560 1.13490 0.17200 0.0560 Uiso calc R 1.000
    H H9 0.19640 1.14760 0.30370 0.0560 Uiso calc R 1.000
    H H12 0.07100 0.49160 0.27610 0.0610 Uiso calc R 1.000
    H H13 0.15070 0.62150 0.17670 0.0590 Uiso calc R 1.000
    H H14A 0.15010 1.19480 0.42990 0.1010 Uiso calc R 1.000
    H H14B 0.14600 0.99650 0.48290 0.1010 Uiso calc R 1.000
    H H14C 0.04560 1.09170 0.43230 0.1010 Uiso calc R 1.000
    H H15A 0.01530 0.50740 0.40050 0.1060 Uiso calc R 1.000
    H H15B -0.02540 0.72530 0.41740 0.1060 Uiso calc R 1.000
    H H15C 0.07920 0.64950 0.46810 0.1060 Uiso calc R 1.000
    H H2A 0.33440 0.53020 0.08410 0.0770 Uiso . R 1.000
    H H2B 0.35320 0.45640 0.16430 0.0770 Uiso . R 1.000
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1 C6 . . 1.216(2) no
    O2 H2A . . 0.8500 no
    O2 H2B . . 0.8500 no
    N1 C1 . . 1.334(3) no
    N1 C5 . . 1.332(3) no
    N2 N3 . . 1.382(2) no
    N2 C6 . . 1.357(3) no
    N3 C7 . . 1.269(3) no
    N2 H2 . . 0.8600 no
    C1 C2 . . 1.383(3) no
    C2 C3 . . 1.373(3) no
    C2 C6 . . 1.497(3) no
    C3 C4 . . 1.374(3) no
    C4 C5 . . 1.366(3) no
    C7 C8 . . 1.456(3) no
    C8 C9 . . 1.391(3) no
    C8 C13 . . 1.389(3) no
    C9 C10 . . 1.386(3) no
    C10 C11 . . 1.396(4) no
    C10 C14 . . 1.499(3) no
    C11 C12 . . 1.385(3) no
    C11 C15 . . 1.505(3) no
    C12 C13 . . 1.379(3) no
    C1 H1 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C7 H7 . . 0.9300 no
    C9 H9 . . 0.9300 no
    C12 H12 . . 0.9300 no
    C13 H13 . . 0.9300 no
    C14 H14B . . 0.9600 no
    C14 H14C . . 0.9600 no
    C14 H14A . . 0.9600 no
    C15 H15C . . 0.9600 no
    C15 H15A . . 0.9600 no
    C15 H15B . . 0.9600 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 O2 2.858(2) . . no
    O1 N3 2.678(2) . . no
    O1 C3 3.420(3) . 1_545 no
    O1 C14 3.387(3) . 4_564 no
    O1 C10 3.251(3) . 4_564 no
    O2 N3 3.171(2) . . no
    O2 C7 3.297(3) . 1_545 no
    O2 N2 2.897(2) . 1_545 no
    O2 C3 3.375(3) . 1_545 no
    O2 O1 2.858(2) . . no
    O2 N1 2.936(2) . 4_565 no
    O1 H2A 2.0300 . . no
    O1 H1 2.4800 . . no
    O1 H14B 2.8300 . 4_564 no
    O2 H3 2.5100 . 1_545 no
    O2 H7 2.4900 . 1_545 no
    O2 H4 2.8800 . 3_675 no
    O2 H2 2.0700 . 1_545 no
    N1 O2 2.936(2) . 4_564 no
    N2 O2 2.897(2) . 1_565 no
    N3 O1 2.678(2) . . no
    N3 O2 3.171(2) . . no
    N1 H5 2.7900 . 2_644 no
    N1 H2B 2.1100 . 4_564 no
    N2 H3 2.6600 . . no
    N3 H2A 2.6400 . . no
    N3 H13 2.6700 . . no
    C1 C13 3.529(3) . 4_564 no
    C3 O1 3.420(3) . 1_565 no
    C3 O2 3.375(3) . 1_565 no
    C3 C6 3.582(3) . 3_675 no
    C6 C3 3.582(3) . 3_675 no
    C7 O2 3.297(3) . 1_565 no
    C10 O1 3.251(3) . 4_565 no
    C13 C1 3.529(3) . 4_565 no
    C14 O1 3.387(3) . 4_565 no
    C3 H2 2.5900 . . no
    C4 H2A 3.0900 . 3_675 no
    C5 H2B 2.7900 . 4_564 no
    C6 H2A 2.8700 . . no
    C8 H1 2.9800 . 4_565 no
    C13 H1 3.0500 . 4_565 no
    C14 H15C 2.8400 . . no
    C14 H15B 2.9100 . . no
    C15 H14B 2.8400 . . no
    C15 H14C 2.9200 . . no
    H1 O1 2.4800 . . no
    H1 C13 3.0500 . 4_564 no
    H1 C8 2.9800 . 4_564 no
    H2 O2 2.0700 . 1_565 no
    H2 C3 2.5900 . . no
    H2 H7 2.1600 . . no
    H2 H3 2.1200 . . no
    H2A N3 2.6400 . . no
    H2A O1 2.0300 . . no
    H2A C4 3.0900 . 3_675 no
    H2A C6 2.8700 . . no
    H2A H3 2.4000 . 1_545 no
    H2B H7 2.5700 . 1_545 no
    H2B C5 2.7900 . 4_565 no
    H2B N1 2.1100 . 4_565 no
    H3 N2 2.6600 . . no
    H3 O2 2.5100 . 1_565 no
    H3 H2A 2.4000 . 1_565 no
    H3 H2 2.1200 . . no
    H4 O2 2.8800 . 3_675 no
    H5 N1 2.7900 . 2_654 no
    H7 H2B 2.5700 . 1_565 no
    H7 O2 2.4900 . 1_565 no
    H7 H2 2.1600 . . no
    H7 H9 2.4000 . . no
    H9 H7 2.4000 . . no
    H9 H14A 2.3100 . . no
    H12 H15A 2.3300 . . no
    H13 N3 2.6700 . . no
    H14A H9 2.3100 . . no
    H14B C15 2.8400 . . no
    H14B H15C 2.4300 . . no
    H14B O1 2.8300 . 4_565 no
    H14C C15 2.9200 . . no
    H14C H15B 2.5700 . . no
    H15A H12 2.3300 . . no
    H15B C14 2.9100 . . no
    H15B H14C 2.5700 . . no
    H15C C14 2.8400 . . no
    H15C H14B 2.4300 . . no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    H2A O2 H2B . . . 109.00 no
    C1 N1 C5 . . . 116.36(18) no
    N3 N2 C6 . . . 118.30(18) no
    N2 N3 C7 . . . 115.41(18) no
    N3 N2 H2 . . . 121.00 no
    C6 N2 H2 . . . 121.00 no
    N1 C1 C2 . . . 124.26(19) no
    C3 C2 C6 . . . 125.41(17) no
    C1 C2 C3 . . . 117.35(18) no
    C1 C2 C6 . . . 117.24(17) no
    C2 C3 C4 . . . 119.58(19) no
    C3 C4 C5 . . . 118.5(2) no
    N1 C5 C4 . . . 123.9(2) no
    N2 C6 C2 . . . 115.69(17) no
    O1 C6 N2 . . . 122.78(18) no
    O1 C6 C2 . . . 121.52(17) no
    N3 C7 C8 . . . 122.44(18) no
    C7 C8 C9 . . . 118.65(18) no
    C7 C8 C13 . . . 123.22(17) no
    C9 C8 C13 . . . 118.12(18) no
    C8 C9 C10 . . . 122.66(19) no
    C11 C10 C14 . . . 121.25(19) no
    C9 C10 C11 . . . 118.55(19) no
    C9 C10 C14 . . . 120.2(2) no
    C10 C11 C12 . . . 118.8(2) no
    C10 C11 C15 . . . 120.71(19) no
    C12 C11 C15 . . . 120.5(2) no
    C11 C12 C13 . . . 122.2(2) no
    C8 C13 C12 . . . 119.63(19) no
    C2 C1 H1 . . . 118.00 no
    N1 C1 H1 . . . 118.00 no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C3 C4 H4 . . . 121.00 no
    C5 C4 H4 . . . 121.00 no
    C4 C5 H5 . . . 118.00 no
    N1 C5 H5 . . . 118.00 no
    N3 C7 H7 . . . 119.00 no
    C8 C7 H7 . . . 119.00 no
    C10 C9 H9 . . . 119.00 no
    C8 C9 H9 . . . 119.00 no
    C11 C12 H12 . . . 119.00 no
    C13 C12 H12 . . . 119.00 no
    C12 C13 H13 . . . 120.00 no
    C8 C13 H13 . . . 120.00 no
    C10 C14 H14A . . . 109.00 no
    C10 C14 H14B . . . 109.00 no
    H14A C14 H14B . . . 109.00 no
    H14A C14 H14C . . . 110.00 no
    C10 C14 H14C . . . 109.00 no
    H14B C14 H14C . . . 109.00 no
    C11 C15 H15B . . . 110.00 no
    C11 C15 H15C . . . 109.00 no
    C11 C15 H15A . . . 109.00 no
    H15A C15 H15C . . . 109.00 no
    H15B C15 H15C . . . 109.00 no
    H15A C15 H15B . . . 109.00 no
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
    C5 N1 C1 C2 . . . . 1.4(3) no
    C1 N1 C5 C4 . . . . -2.0(4) no
    C6 N2 N3 C7 . . . . -179.72(18) no
    N3 N2 C6 O1 . . . . -3.4(3) no
    N3 N2 C6 C2 . . . . 175.06(16) no
    N2 N3 C7 C8 . . . . 177.64(17) no
    N1 C1 C2 C3 . . . . 0.4(3) no
    N1 C1 C2 C6 . . . . -180.0(2) no
    C1 C2 C3 C4 . . . . -1.8(3) no
    C6 C2 C3 C4 . . . . 178.6(2) no
    C1 C2 C6 O1 . . . . 19.6(3) no
    C1 C2 C6 N2 . . . . -158.97(18) no
    C3 C2 C6 O1 . . . . -160.9(2) no
    C3 C2 C6 N2 . . . . 20.6(3) no
    C2 C3 C4 C5 . . . . 1.3(3) no
    C3 C4 C5 N1 . . . . 0.7(4) no
    N3 C7 C8 C9 . . . . 169.1(2) no
    N3 C7 C8 C13 . . . . -12.3(3) no
    C7 C8 C9 C10 . . . . 179.93(19) no
    C13 C8 C9 C10 . . . . 1.2(3) no
    C7 C8 C13 C12 . . . . -179.0(2) no
    C9 C8 C13 C12 . . . . -0.3(3) no
    C8 C9 C10 C11 . . . . -1.4(3) no
    C8 C9 C10 C14 . . . . 179.5(2) no
    C9 C10 C11 C12 . . . . 0.6(3) no
    C9 C10 C11 C15 . . . . -179.2(2) no
    C14 C10 C11 C12 . . . . 179.7(2) no
    C14 C10 C11 C15 . . . . -0.1(3) no
    C10 C11 C12 C13 . . . . 0.2(3) no
    C15 C11 C12 C13 . . . . -180.0(2) no
    C11 C12 C13 C8 . . . . -0.4(3) no
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
    N2 H2 O2 1_565 0.86 2.07 2.897(2) 162 yes
    O2 H2A O1 . 0.85 2.03 2.858(2) 163 yes
    O2 H2B N1 4_565 0.85 2.11 2.936(2) 163 yes
    C1 H1 O1 . 0.93 2.48 2.799(2) 100 yes
    C3 H3 O2 1_565 0.93 2.51 3.375(3) 156 yes
    C7 H7 O2 1_565 0.93 2.49 3.297(3) 145 yes
