##############################################################################
###                                                                        ###
###        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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#                                                                            #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-05-04
_journal_date_accepted     2006-05-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     o2778
_journal_page_last     o2780
_journal_paper_category     EO
_journal_coeditor_code     AC2024
_publ_contact_author
;
' ışıl Yılmaz '
Department of Physics
Faculty of Arts and Sciences
Ondokuz mayıs University
TR-55139
Kurupelit-Samsun
Turkey
;
_publ_contact_author_email     isil_ylmaz@yahoo.com
_publ_section_title
;
Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thieylmethyl)-4,5-dihydro-
1H-1,2,4-triazole-1-acetate (TF---S-Pyridine-3-Ester)
;
loop_
    _publ_author_name
    _publ_author_address
    'Yılmaz, Işıl'
;
Ondokuz Mayıs University
Faculty of Art and Science
Department of Physics
55139 Samsun
Turkey
;
    'Arslan, Burcu'
;
Ondokuz Mayıs University
Faculty of Art and Science
Department of Physics
55139 Samsun
Turkey
;
    'Kazak, Canan'
;
Ondokuz Mayıs University
Faculty of Art and Science
Department of Physics
55139 Samsun
Turkey
;
    'Sancak, Kemal'
;
Karadeniz Technical University
Faculty of Art and Science
Department of Chemistry
Trabzon
Turkey
;
    'Er, Mustafa'
;
Karadeniz Technical University
Faculty of Art and Science
Department of Chemistry
Trabzon
Turkey
;
data_I
_chemical_name_systematic
;
Ethyl 5-oxo-4-[(2-pyridylmethylene)amino]-3-(2-thieylmethyl)-4,5-dihydro-
1H-1,2,4-triazole-1-acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H17 N5 O3 S'
_chemical_formula_sum     'C17 H17 N5 O3 S'
_chemical_formula_iupac     'C17 H17 N5 O3 S'
_chemical_formula_weight     371.42
_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     4.7932(16)
_cell_length_b     11.326(3)
_cell_length_c     33.233(16)
_cell_angle_alpha     90.00
_cell_angle_beta     90.66(3)
_cell_angle_gamma     90.00
_cell_volume     1804.0(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1097
_cell_measurement_theta_min     1.90
_cell_measurement_theta_max     26.07
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.4
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.368
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     776
_exptl_absorpt_coefficient_mu     0.207
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_correction_T_min     0.9320
_exptl_absorpt_correction_T_max     0.9927
_exptl_special_details
; ¹H NMR: δ tyf-CH₂, 4.38 (s, 2H,
aromatic H), 8.70--8.73 (1H), 8.11--8.15 (m, 1H), 7.95--8.03 (m,
1H), 8.31 (d, 1H), 7.51--7.58 (m, 1H), 7.39--7.42 (m,
1H), 7.05--7.06 (m, 1H), 6.95--6.99 (m, 1H); N---CH₂, 4.66
(s, 2H); N=CH, 9.70 (s, 1H); OCH₂, 4.16 (q, 2H);
CH₃, 1.20 (t, 3H); M⁺ = 371.98.
;
_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     'plane graphite'
_diffrn_measurement_device_type     'Stoe IPDS-2'
_diffrn_measurement_method     'rotation method'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     24512
_diffrn_reflns_av_R_equivalents     0.1661
_diffrn_reflns_av_sigmaI/netI     0.0963
_diffrn_reflns_theta_min     1.23
_diffrn_reflns_theta_max     26.07
_diffrn_reflns_theta_full     26.07
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -40
_diffrn_reflns_limit_l_max     40
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_decay_%     0
_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     3548
_reflns_number_gt     1546
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1671
_refine_ls_R_factor_gt     0.0880
_refine_ls_wR_factor_gt     0.2313
_refine_ls_wR_factor_ref     0.2748
_refine_ls_goodness_of_fit_ref     0.896
_refine_ls_restrained_S_all     0.899
_refine_ls_number_reflns     3548
_refine_ls_number_parameters     223
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.1655P)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     0.013
_refine_ls_shift/su_mean     0.002
_refine_diff_density_max     0.818
_refine_diff_density_min     -0.498
_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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     X-AREA
_computing_data_reduction     'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_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 0.4210(19) -0.1326(7) 0.5861(2) 0.1127(8) Uani d U 1 . .
    H H1 0.3216 -0.1999 0.5789 0.135 Uiso calc R 1 . .
    C C2 0.4076(16) -0.0357(7) 0.5666(2) 0.103(2) Uani d U 1 . .
    H H2 0.2868 -0.0272 0.5447 0.124 Uiso calc R 1 . .
    C C3 0.5889(11) 0.0627(5) 0.57980(16) 0.0654(9) Uani d U 1 . .
    H H3 0.6188 0.1351 0.5674 0.079 Uiso calc R 1 . .
    C C4 0.7124(11) 0.0162(5) 0.61832(16) 0.0654(9) Uani d U 1 . .
    C C5 0.9115(11) 0.0803(5) 0.64566(17) 0.0657(13) Uani d U 1 . .
    H H5A 0.8786 0.0561 0.6732 0.079 Uiso calc R 1 . .
    H H5B 1.1008 0.0581 0.6390 0.079 Uiso calc R 1 . .
    C C6 0.8841(10) 0.2112(5) 0.64282(14) 0.0570(12) Uani d . 1 . .
    C C7 0.7150(10) 0.3948(5) 0.65250(15) 0.0566(12) Uani d . 1 . .
    C C8 0.3895(11) 0.2971(5) 0.71516(15) 0.0623(13) Uani d . 1 . .
    H H8 0.4264 0.3775 0.7134 0.075 Uiso calc R 1 . .
    C C9 0.1905(10) 0.2550(4) 0.74512(13) 0.0532(11) Uani d U 1 . .
    C C10 0.1400(11) 0.1380(4) 0.75227(15) 0.0601(13) Uani d U 1 . .
    H H10 0.2331 0.0798 0.7380 0.072 Uiso calc R 1 . .
    C C11 -0.0523(12) 0.1082(5) 0.78124(16) 0.0681(15) Uani d . 1 . .
    H H11 -0.0852 0.0295 0.7876 0.082 Uiso calc R 1 . .
    C C12 -0.1935(12) 0.1964(5) 0.80039(15) 0.0635(13) Uani d . 1 . .
    H H12 -0.3288 0.1787 0.8193 0.076 Uiso calc R 1 . .
    C C13 -0.1332(13) 0.3093(5) 0.79142(17) 0.0752(16) Uani d U 1 . .
    H H13 -0.2284 0.3684 0.8050 0.090 Uiso calc R 1 . .
    C C14 1.0289(11) 0.4903(5) 0.60320(15) 0.0647(13) Uani d . 1 . .
    H H14A 1.2168 0.4745 0.5941 0.078 Uiso calc R 1 . .
    H H14B 1.0355 0.5594 0.6204 0.078 Uiso calc R 1 . .
    C C15 0.8444(11) 0.5153(5) 0.56751(15) 0.0585(12) Uani d . 1 . .
    C C16 0.7705(14) 0.6465(6) 0.51308(18) 0.0806(17) Uani d . 1 . .
    H H16A 0.5800 0.6645 0.5205 0.097 Uiso calc R 1 . .
    H H16B 0.7673 0.5826 0.4936 0.097 Uiso calc R 1 . .
    C C17 0.9058(18) 0.7521(7) 0.4957(2) 0.108(2) Uani d . 1 . .
    H H17A 0.8032 0.7773 0.4723 0.162 Uiso calc R 1 . .
    H H17B 1.0936 0.7330 0.4884 0.162 Uiso calc R 1 . .
    H H17C 0.9083 0.8145 0.5153 0.162 Uiso calc R 1 . .
    N N1 1.0298(9) 0.2773(4) 0.61951(13) 0.0639(11) Uani d . 1 . .
    N N2 0.9300(9) 0.3908(4) 0.62592(12) 0.0626(11) Uani d . 1 . .
    N N3 0.6954(8) 0.2769(3) 0.66398(11) 0.0519(10) Uani d . 1 . .
    N N4 0.5138(9) 0.2262(3) 0.69137(11) 0.0556(10) Uani d . 1 . .
    N N5 0.0577(10) 0.3422(4) 0.76384(14) 0.0726(13) Uani d U 1 . .
    O O1 0.5800(8) 0.4808(3) 0.66196(10) 0.0637(10) Uani d . 1 . .
    O O2 0.6469(9) 0.4583(4) 0.55792(11) 0.0807(12) Uani d . 1 . .
    O O3 0.9339(7) 0.6120(3) 0.54886(10) 0.0654(10) Uani d . 1 . .
    S S1 0.6316(5) -0.12615(18) 0.62533(7) 0.1127(8) Uani d U 1 . .
_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 C2 . 1.275(10) ?
    C1 S1 . 1.640(9) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.476(9) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.500(8) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.498(7) ?
    C4 S1 . 1.675(6) ?
    C5 C6 . 1.490(7) yes
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 N1 . 1.289(6) ?
    C6 N3 . 1.372(6) ?
    C7 O1 . 1.213(6) yes
    C7 N2 . 1.366(6) ?
    C7 N3 . 1.392(6) ?
    C8 N4 . 1.279(6) ?
    C8 C9 . 1.466(7) ?
    C8 H8 . 0.9300 ?
    C9 N5 . 1.333(6) ?
    C9 C10 . 1.368(7) ?
    C10 C11 . 1.382(7) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.368(8) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.345(7) ?
    C12 H12 . 0.9300 ?
    C13 N5 . 1.355(7) yes
    C13 H13 . 0.9300 ?
    C14 N2 . 1.440(6) ?
    C14 C15 . 1.498(7) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 O2 . 1.187(6) ?
    C15 O3 . 1.332(6) ?
    C16 O3 . 1.469(6) ?
    C16 C17 . 1.481(9) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 0.9600 ?
    N1 N2 . 1.389(6) ?
    N3 N4 . 1.390(5) yes
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
    C2 C1 S1 . . 113.1(7) ?
    C2 C1 H1 . . 123.5 ?
    S1 C1 H1 . . 123.5 ?
    C1 C2 C3 . . 118.2(7) ?
    C1 C2 H2 . . 120.9 ?
    C3 C2 H2 . . 120.9 ?
    C2 C3 C4 . . 102.3(5) ?
    C2 C3 H3 . . 128.8 ?
    C4 C3 H3 . . 128.8 ?
    C5 C4 C3 . . 126.2(5) ?
    C5 C4 S1 . . 121.9(4) ?
    C3 C4 S1 . . 111.5(4) ?
    C6 C5 C4 . . 112.9(4) ?
    C6 C5 H5A . . 109.0 ?
    C4 C5 H5A . . 109.0 ?
    C6 C5 H5B . . 109.0 ?
    C4 C5 H5B . . 109.0 ?
    H5A C5 H5B . . 107.8 ?
    N1 C6 N3 . . 111.0(4) ?
    N1 C6 C5 . . 124.6(4) ?
    N3 C6 C5 . . 124.4(5) ?
    O1 C7 N2 . . 127.1(5) ?
    O1 C7 N3 . . 131.4(5) ?
    N2 C7 N3 . . 101.5(4) ?
    N4 C8 C9 . . 121.8(5) ?
    N4 C8 H8 . . 119.1 ?
    C9 C8 H8 . . 119.1 ?
    N5 C9 C10 . . 123.4(5) ?
    N5 C9 C8 . . 113.2(4) ?
    C10 C9 C8 . . 123.4(5) ?
    C9 C10 C11 . . 118.6(5) ?
    C9 C10 H10 . . 120.7 ?
    C11 C10 H10 . . 120.7 ?
    C12 C11 C10 . . 118.9(5) ?
    C12 C11 H11 . . 120.6 ?
    C10 C11 H11 . . 120.6 ?
    C13 C12 C11 . . 118.9(5) ?
    C13 C12 H12 . . 120.6 ?
    C11 C12 H12 . . 120.6 ?
    C12 C13 N5 . . 124.1(5) ?
    C12 C13 H13 . . 118.0 ?
    N5 C13 H13 . . 118.0 ?
    N2 C14 C15 . . 111.6(4) ?
    N2 C14 H14A . . 109.3 ?
    C15 C14 H14A . . 109.3 ?
    N2 C14 H14B . . 109.3 ?
    C15 C14 H14B . . 109.3 ?
    H14A C14 H14B . . 108.0 ?
    O2 C15 O3 . . 125.6(5) ?
    O2 C15 C14 . . 124.9(5) ?
    O3 C15 C14 . . 109.5(4) ?
    O3 C16 C17 . . 107.3(5) ?
    O3 C16 H16A . . 110.2 ?
    C17 C16 H16A . . 110.2 ?
    O3 C16 H16B . . 110.2 ?
    C17 C16 H16B . . 110.2 ?
    H16A C16 H16B . . 108.5 ?
    C16 C17 H17A . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C16 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C6 N1 N2 . . 104.8(4) ?
    C7 N2 N1 . . 113.2(4) ?
    C7 N2 C14 . . 124.6(5) ?
    N1 N2 C14 . . 121.9(4) ?
    C6 N3 N4 . . 122.2(4) ?
    C6 N3 C7 . . 109.4(4) ?
    N4 N3 C7 . . 128.3(4) ?
    C8 N4 N3 . . 116.4(4) ?
    C9 N5 C13 . . 116.2(4) ?
    C15 O3 C16 . . 115.1(4) ?
    C1 S1 C4 . . 94.2(4) ?
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
    S1 C1 C2 C3 . . . . 3.7(10) ?
    C1 C2 C3 C4 . . . . -7.6(9) ?
    C2 C3 C4 C5 . . . . -178.8(5) ?
    C2 C3 C4 S1 . . . . 8.1(5) ?
    C3 C4 C5 C6 . . . . 26.5(7) ?
    S1 C4 C5 C6 . . . . -161.1(4) ?
    C4 C5 C6 N1 . . . . -93.2(6) ?
    C4 C5 C6 N3 . . . . 85.1(6) ?
    N4 C8 C9 N5 . . . . -172.5(5) ?
    N4 C8 C9 C10 . . . . 5.6(8) ?
    N5 C9 C10 C11 . . . . -2.0(8) ?
    C8 C9 C10 C11 . . . . -180.0(5) ?
    C9 C10 C11 C12 . . . . 2.8(8) ?
    C10 C11 C12 C13 . . . . -2.3(8) ?
    C11 C12 C13 N5 . . . . 1.1(9) ?
    N2 C14 C15 O2 . . . . -2.6(7) ?
    N2 C14 C15 O3 . . . . 176.3(4) ?
    N3 C6 N1 N2 . . . . -0.1(5) ?
    C5 C6 N1 N2 . . . . 178.4(4) ?
    O1 C7 N2 N1 . . . . -175.9(5) ?
    N3 C7 N2 N1 . . . . 2.9(5) ?
    O1 C7 N2 C14 . . . . -2.0(8) ?
    N3 C7 N2 C14 . . . . 176.8(4) ?
    C6 N1 N2 C7 . . . . -1.9(6) ?
    C6 N1 N2 C14 . . . . -175.9(4) ?
    C15 C14 N2 C7 . . . . -79.0(6) ?
    C15 C14 N2 N1 . . . . 94.4(6) ?
    N1 C6 N3 N4 . . . . -179.7(4) ?
    C5 C6 N3 N4 . . . . 1.8(7) ?
    N1 C6 N3 C7 . . . . 1.9(5) ?
    C5 C6 N3 C7 . . . . -176.6(5) ?
    O1 C7 N3 C6 . . . . 175.9(5) ?
    N2 C7 N3 C6 . . . . -2.8(5) ?
    O1 C7 N3 N4 . . . . -2.4(8) ?
    N2 C7 N3 N4 . . . . 179.0(4) ?
    C9 C8 N4 N3 . . . . 179.3(4) ?
    C6 N3 N4 C8 . . . . 166.0(5) ?
    C7 N3 N4 C8 . . . . -16.0(7) ?
    C10 C9 N5 C13 . . . . 0.7(8) ?
    C8 C9 N5 C13 . . . . 178.8(5) ?
    C12 C13 N5 C9 . . . . -0.2(9) ?
    O2 C15 O3 C16 . . . . -1.2(7) ?
    C14 C15 O3 C16 . . . . 179.9(4) ?
    C17 C16 O3 C15 . . . . -178.0(5) ?
    C2 C1 S1 C4 . . . . 1.6(7) ?
    C5 C4 S1 C1 . . . . -179.5(5) ?
    C3 C4 S1 C1 . . . . -6.1(5) ?
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
    C14 H14A O2 1_655 0.97 2.41 3.358(7) 166.8
    C5 H5B Cg1 1_655 0.97 2.86 3.782(7) 159
