##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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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# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2009-09-14
_journal_date_accepted     2009-09-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     10
_journal_page_first     o2518
_journal_page_last     o2518
_journal_paper_category     QO
_journal_coeditor_code     SJ2653
_publ_contact_author_name
;
 'Dr. Deepak Chopra'
;
_publ_contact_author_address
;
 Indian Institute of Science Education and Research,
 ITI (Gas Rahat Building)
 Bhopal 462023
;
_publ_contact_author_email     dchopra@iiserbhopal.ac.in
_publ_contact_author_fax     '(91) 0755 4092 321'
_publ_contact_author_phone     '(91) 0755 4092 392'
_publ_section_title
;\
Ethyl
4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-\
carboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'Susanta K. Nayak'
;
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore 560 012
 India
;
    'K. N. Venugopala'
;
School of Chemistry
University of KwaZulu-Natal
Durban 4000
South Africa
;
    'Deepak Chopra'
;
Department of Chemistry
Indian Institute of Science Education and Research
Bhopal 462 023
India
;
    'Thavendran Govender'
;
School of Pharmacy and Pharmacology
University of Kwazulu-Natal
Durban 4000, South Africa
;
    'Hendrik G. Kruger'
;
School of Chemistry
University of KwaZulu-Natal
Durban 4000
South Africa
;
    'Glenn E. M. Maguire'
;
School of Chemistry
University of KwaZulu-Natal
Durban 4000
South Africa
;
    'Guru Row, T. N. '
;
Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore 560 012
 India
;
data_I
_chemical_name_systematic
;
Ethyl
4-(4-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H15 Cl N2 O2 S'
_chemical_formula_sum     'C14 H15 Cl N2 O2 S'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C14 H15 Cl N2 O2 S'
_chemical_formula_weight     310.80
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,-y,-z
_cell_length_a     7.3420(3)
_cell_length_b     9.4895(4)
_cell_length_c     12.0425(5)
_cell_angle_alpha     73.823(4)
_cell_angle_beta     88.512(3)
_cell_angle_gamma     70.264(4)
_cell_volume     756.32(6)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     340
_cell_measurement_theta_min     0.97
_cell_measurement_theta_max     27.98
_cell_measurement_temperature     292(2)
_cell_special_details
;
;
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.365
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     324
_exptl_absorpt_coefficient_mu     0.393
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_absorpt_correction_T_min     0.9017
_exptl_absorpt_correction_T_max     0.9327
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur with Eos (Nova) detector
;
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     16.0839
_diffrn_reflns_number     16944
_diffrn_reflns_av_R_equivalents     0.0401
_diffrn_reflns_av_sigmaI/netI     0.0307
_diffrn_reflns_theta_min     3.33
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_reflns_reduction_process
;
;
_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     2960
_reflns_number_gt     2232
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0703
_refine_ls_R_factor_gt     0.0528
_refine_ls_wR_factor_gt     0.1542
_refine_ls_wR_factor_ref     0.1612
_refine_ls_goodness_of_fit_ref     1.087
_refine_ls_restrained_S_all     1.087
_refine_ls_number_reflns     2960
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.094P)²+0.1394P] 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     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.477
_refine_diff_density_min     -0.372
_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
    S S 0.1246 0.1234 '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'
    N N 0.0061 0.0033 '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'
    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     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al.,  1993)'
_computing_publication_material     '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_disorder_assembly
    _atom_site_disorder_group
    S S1 0.19746(10) 0.59669(9) 0.54217(7) 0.0474(3) Uani d . 1 . .
    Cl Cl1 0.98420(16) 0.22640(13) 1.09156(8) 0.0841(4) Uani d . 1 . .
    N N2 0.5115(3) 0.6617(3) 0.57987(18) 0.0368(5) Uani d . 1 . .
    H H2 0.5687 0.6038 0.5368 0.044 Uiso calc R 1 . .
    C C3 0.5079(4) 0.8759(3) 0.6529(2) 0.0337(6) Uani d . 1 . .
    N N1 0.2287(3) 0.8143(3) 0.6307(2) 0.0395(5) Uani d . 1 . .
    H H1 0.1099 0.8288 0.6463 0.047 Uiso calc R 1 . .
    C C4 0.6301(4) 0.7183(3) 0.6403(2) 0.0343(6) Uani d . 1 . .
    H H4 0.7360 0.7320 0.5922 0.041 Uiso calc R 1 . .
    O O2 0.5259(3) 1.0762(3) 0.7252(2) 0.0562(6) Uani d . 1 . .
    O O1 0.7882(3) 0.9466(2) 0.64949(19) 0.0501(5) Uani d . 1 . .
    C C1 0.3222(4) 0.6937(3) 0.5869(2) 0.0352(6) Uani d . 1 . .
    C C9 0.7198(3) 0.5977(3) 0.7561(2) 0.0330(6) Uani d . 1 . .
    C C2 0.3137(4) 0.9158(3) 0.6519(2) 0.0352(6) Uani d . 1 . .
    C C5 0.6218(4) 0.9691(3) 0.6732(2) 0.0373(6) Uani d . 1 . .
    C C14 0.6506(4) 0.6140(4) 0.8616(2) 0.0467(7) Uani d . 1 . .
    H H14 0.5469 0.7027 0.8633 0.056 Uiso calc R 1 . .
    C C6 0.6261(5) 1.1724(4) 0.7526(3) 0.0571(8) Uani d . 1 . .
    H H6A 0.7528 1.1073 0.7916 0.069 Uiso calc R 1 . .
    H H6B 0.6434 1.2452 0.6821 0.069 Uiso calc R 1 . .
    C C8 0.1693(4) 1.0610(4) 0.6676(3) 0.0520(8) Uani d . 1 . .
    H H8A 0.2170 1.1461 0.6395 0.078 Uiso calc R 1 . .
    H H8B 0.1488 1.0468 0.7485 0.078 Uiso calc R 1 . .
    H H8C 0.0490 1.0840 0.6251 0.078 Uiso calc R 1 . .
    C C10 0.8750(4) 0.4642(4) 0.7572(3) 0.0472(7) Uani d . 1 . .
    H H10 0.9247 0.4523 0.6873 0.057 Uiso calc R 1 . .
    C C12 0.8839(4) 0.3695(4) 0.9625(3) 0.0499(7) Uani d . 1 . .
    C C11 0.9569(4) 0.3507(4) 0.8560(3) 0.0489(7) Uani d . 1 . .
    H H11 1.0597 0.2617 0.8539 0.059 Uiso calc R 1 . .
    C C13 0.7329(5) 0.5008(4) 0.9644(3) 0.0532(8) Uani d . 1 . .
    H H13 0.6856 0.5140 1.0345 0.064 Uiso calc R 1 . .
    C C7 0.5083(6) 1.2561(6) 0.8271(5) 0.1004(17) Uani d . 1 . .
    H H7A 0.5077 1.1839 0.9009 0.151 Uiso calc R 1 . .
    H H7B 0.3781 1.3084 0.7922 0.151 Uiso calc R 1 . .
    H H7C 0.5608 1.3317 0.8379 0.151 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
    S1 0.0396(4) 0.0547(5) 0.0629(5) -0.0215(3) 0.0076(3) -0.0340(4)
    Cl1 0.0859(7) 0.0806(7) 0.0595(6) -0.0202(6) -0.0165(5) 0.0120(5)
    N2 0.0311(12) 0.0444(13) 0.0402(11) -0.0104(10) 0.0019(9) -0.0236(10)
    C3 0.0304(13) 0.0358(14) 0.0366(13) -0.0117(11) 0.0014(10) -0.0124(11)
    N1 0.0330(12) 0.0468(13) 0.0508(13) -0.0190(10) 0.0131(10) -0.0271(11)
    C4 0.0300(13) 0.0409(14) 0.0386(13) -0.0156(11) 0.0079(10) -0.0179(11)
    O2 0.0448(12) 0.0589(14) 0.0878(16) -0.0276(10) 0.0155(11) -0.0453(13)
    O1 0.0322(11) 0.0551(13) 0.0722(14) -0.0202(9) 0.0073(9) -0.0265(11)
    C1 0.0369(14) 0.0388(14) 0.0316(12) -0.0127(11) 0.0040(10) -0.0134(11)
    C9 0.0277(13) 0.0393(14) 0.0378(13) -0.0141(11) 0.0041(10) -0.0171(11)
    C2 0.0341(14) 0.0353(14) 0.0376(13) -0.0123(11) 0.0015(10) -0.0121(11)
    C5 0.0404(16) 0.0338(14) 0.0371(13) -0.0120(12) 0.0017(11) -0.0098(11)
    C14 0.0449(17) 0.0473(16) 0.0463(16) -0.0090(13) 0.0060(13) -0.0195(14)
    C6 0.056(2) 0.0570(19) 0.079(2) -0.0327(16) 0.0092(17) -0.0356(18)
    C8 0.0314(15) 0.0469(17) 0.082(2) -0.0096(13) 0.0046(14) -0.0304(17)
    C10 0.0379(15) 0.0524(18) 0.0508(17) -0.0091(13) 0.0088(13) -0.0224(15)
    C12 0.0429(16) 0.0570(18) 0.0457(16) -0.0185(14) -0.0079(13) -0.0056(14)
    C11 0.0324(15) 0.0459(17) 0.0593(18) -0.0023(13) 0.0021(13) -0.0147(15)
    C13 0.060(2) 0.062(2) 0.0397(16) -0.0214(16) 0.0062(14) -0.0179(15)
    C7 0.079(3) 0.130(4) 0.152(4) -0.063(3) 0.045(3) -0.103(4)
_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
    S1 C1 . 1.688(3) ?
    Cl1 C12 . 1.735(3) ?
    N2 C1 . 1.324(3) ?
    N2 C4 . 1.464(3) ?
    N2 H2 . 0.8600 ?
    C3 C2 . 1.345(3) ?
    C3 C5 . 1.474(4) ?
    C3 C4 . 1.510(3) ?
    N1 C1 . 1.359(3) ?
    N1 C2 . 1.390(3) ?
    N1 H1 . 0.8600 ?
    C4 C9 . 1.528(4) ?
    C4 H4 . 0.9800 ?
    O2 C5 . 1.330(3) ?
    O2 C6 . 1.455(3) ?
    O1 C5 . 1.208(3) ?
    C9 C14 . 1.386(4) ?
    C9 C10 . 1.386(4) ?
    C2 C8 . 1.486(4) ?
    C14 C13 . 1.382(4) ?
    C14 H14 . 0.9300 ?
    C6 C7 . 1.441(5) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C10 C11 . 1.349(4) ?
    C10 H10 . 0.9300 ?
    C12 C13 . 1.365(5) ?
    C12 C11 . 1.411(4) ?
    C11 H11 . 0.9300 ?
    C13 H13 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 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
    C1 N2 C4 . . 124.5(2) ?
    C1 N2 H2 . . 117.7 ?
    C4 N2 H2 . . 117.7 ?
    C2 C3 C5 . . 126.0(2) ?
    C2 C3 C4 . . 119.9(2) ?
    C5 C3 C4 . . 113.9(2) ?
    C1 N1 C2 . . 123.8(2) ?
    C1 N1 H1 . . 118.1 ?
    C2 N1 H1 . . 118.1 ?
    N2 C4 C3 . . 109.1(2) ?
    N2 C4 C9 . . 110.3(2) ?
    C3 C4 C9 . . 113.21(19) ?
    N2 C4 H4 . . 108.0 ?
    C3 C4 H4 . . 108.0 ?
    C9 C4 H4 . . 108.0 ?
    C5 O2 C6 . . 118.1(2) ?
    N2 C1 N1 . . 116.0(2) ?
    N2 C1 S1 . . 123.59(19) ?
    N1 C1 S1 . . 120.36(19) ?
    C14 C9 C10 . . 117.7(3) ?
    C14 C9 C4 . . 122.9(2) ?
    C10 C9 C4 . . 119.5(2) ?
    C3 C2 N1 . . 118.7(2) ?
    C3 C2 C8 . . 128.3(2) ?
    N1 C2 C8 . . 112.9(2) ?
    O1 C5 O2 . . 123.2(2) ?
    O1 C5 C3 . . 123.5(2) ?
    O2 C5 C3 . . 113.2(2) ?
    C13 C14 C9 . . 121.2(3) ?
    C13 C14 H14 . . 119.4 ?
    C9 C14 H14 . . 119.4 ?
    C7 C6 O2 . . 107.4(3) ?
    C7 C6 H6A . . 110.2 ?
    O2 C6 H6A . . 110.2 ?
    C7 C6 H6B . . 110.2 ?
    O2 C6 H6B . . 110.2 ?
    H6A C6 H6B . . 108.5 ?
    C2 C8 H8A . . 109.5 ?
    C2 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C2 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C11 C10 C9 . . 122.5(3) ?
    C11 C10 H10 . . 118.7 ?
    C9 C10 H10 . . 118.7 ?
    C13 C12 C11 . . 120.0(3) ?
    C13 C12 Cl1 . . 119.6(2) ?
    C11 C12 Cl1 . . 120.5(2) ?
    C10 C11 C12 . . 118.9(3) ?
    C10 C11 H11 . . 120.6 ?
    C12 C11 H11 . . 120.6 ?
    C12 C13 C14 . . 119.8(3) ?
    C12 C13 H13 . . 120.1 ?
    C14 C13 H13 . . 120.1 ?
    C6 C7 H7A . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C6 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 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
    C1 N2 C4 C3 . . . . -31.3(3) ?
    C1 N2 C4 C9 . . . . 93.6(3) ?
    C2 C3 C4 N2 . . . . 24.4(3) ?
    C5 C3 C4 N2 . . . . -159.3(2) ?
    C2 C3 C4 C9 . . . . -98.8(3) ?
    C5 C3 C4 C9 . . . . 77.4(3) ?
    C4 N2 C1 N1 . . . . 15.8(4) ?
    C4 N2 C1 S1 . . . . -165.7(2) ?
    C2 N1 C1 N2 . . . . 9.3(4) ?
    C2 N1 C1 S1 . . . . -169.2(2) ?
    N2 C4 C9 C14 . . . . -103.7(3) ?
    C3 C4 C9 C14 . . . . 18.9(3) ?
    N2 C4 C9 C10 . . . . 75.2(3) ?
    C3 C4 C9 C10 . . . . -162.3(2) ?
    C5 C3 C2 N1 . . . . 179.7(2) ?
    C4 C3 C2 N1 . . . . -4.6(4) ?
    C5 C3 C2 C8 . . . . 1.6(5) ?
    C4 C3 C2 C8 . . . . 177.3(3) ?
    C1 N1 C2 C3 . . . . -14.6(4) ?
    C1 N1 C2 C8 . . . . 163.8(3) ?
    C6 O2 C5 O1 . . . . 1.1(4) ?
    C6 O2 C5 C3 . . . . 178.3(2) ?
    C2 C3 C5 O1 . . . . -163.6(3) ?
    C4 C3 C5 O1 . . . . 20.4(4) ?
    C2 C3 C5 O2 . . . . 19.2(4) ?
    C4 C3 C5 O2 . . . . -156.7(2) ?
    C10 C9 C14 C13 . . . . -0.3(4) ?
    C4 C9 C14 C13 . . . . 178.6(3) ?
    C5 O2 C6 C7 . . . . -169.1(3) ?
    C14 C9 C10 C11 . . . . 1.1(4) ?
    C4 C9 C10 C11 . . . . -177.8(3) ?
    C9 C10 C11 C12 . . . . -1.0(5) ?
    C13 C12 C11 C10 . . . . 0.0(5) ?
    Cl1 C12 C11 C10 . . . . 179.8(2) ?
    C11 C12 C13 C14 . . . . 0.8(5) ?
    Cl1 C12 C13 C14 . . . . -179.0(2) ?
    C9 C14 C13 C12 . . . . -0.7(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
    _geom_hbond_publ_flag
    N1 H1 O1 1_455 0.8600 2.2500 3.077(3) 161.00 yes
    N2 H2 S1 2_666 0.8600 2.4900 3.323(3) 164.00 yes
    C14 H14 Cg1 . 0.93 2.67 3.146(4) 113.0 y
