##############################################################################
###                                                                        ###
###        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     2006-01-27
_journal_date_accepted     2006-02-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     o1025
_journal_page_last     o1027
_journal_paper_category     EO
_journal_coeditor_code     HK6084
_publ_contact_author_name     'Bohari M. Yamin'
_publ_contact_author_address
;
      X-ray Crystallography Laboratory
      School of Chemical Sciences and Food Technology
      Universiti Kebangsaan Malaysia
      43600 Bangi, Selangor
      MALAYSIA
;
_publ_contact_author_email     bohari@pkrisc.cc.ukm.my
_publ_contact_author_fax     '6 03 89292410 '
_publ_contact_author_phone     '6 03 89213993'
_publ_section_title
;
3-(1H-Indol-3-yl)-2-[3-(4-methoxybenzoyl)thioureido]propionic acid
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ngah, Nurziana' ?
;      School of Chemical Sciences and Food Technology
       Universiti Kebangsaan Malaysia
       43600 Bangi, Selangor
       Malaysia
;
    'Dariman, Najihah' ?
;      School of Chemical Sciences and Food Technology
       Universiti Kebangsaan Malaysia
       43600 Bangi, Selangor
       Malaysia
;
    'Yamin, Bohari M.' ?
;      School of Chemical Sciences and Food Technology
       Universiti Kebangsaan Malaysia
       43600 Bangi, Selangor
       Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3-(1H-Indol-3-yl)-2-[3-(4-methoxybenzoyl)thioureido]propionic acid
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H19 N3 O4 S'
_chemical_formula_sum     'C20 H19 N3 O4 S'
_chemical_formula_iupac     'C20 H19 N3 O4 S'
_chemical_formula_weight     397.44
_chemical_melting_point     ?
_symmetry_cell_setting     Orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    '-x, y, -z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    'x, -y, z-1/2'
    '-x-1/2, y-1/2, z'
_cell_length_a     18.247(4)
_cell_length_b     14.083(3)
_cell_length_c     14.736(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     3787.0(14)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     781
_cell_measurement_theta_min     1.8
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.19
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.394
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1664
_exptl_absorpt_coefficient_mu     0.203
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.962
_exptl_absorpt_correction_T_max     0.970
_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 APEX CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     83.66
_diffrn_reflns_number     18371
_diffrn_reflns_av_R_equivalents     0.0426
_diffrn_reflns_av_sigmaI/netI     0.0294
_diffrn_reflns_theta_min     1.8
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     1.0
_diffrn_measured_fraction_theta_full     1.0
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     19
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
;
_reflns_number_total     3343
_reflns_number_gt     2772
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.087
_refine_ls_R_factor_gt     0.071
_refine_ls_wR_factor_gt     0.133
_refine_ls_wR_factor_ref     0.139
_refine_ls_goodness_of_fit_ref     1.26
_refine_ls_restrained_S_all     1.26
_refine_ls_number_reflns     3343
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0428P)²+2.2534P] 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     0.22
_refine_diff_density_min     -0.22
_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     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material
                       'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)'
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 0.59694(5) 0.90541(7) 0.18486(5) 0.0556(3) Uani d . 1 . .
    O O1 0.99771(13) 1.15890(18) -0.03042(15) 0.0616(7) Uani d . 1 . .
    O O2 0.81750(12) 0.99523(19) 0.29934(14) 0.0596(7) Uani d . 1 . .
    O O3 0.69494(12) 0.98072(17) 0.49981(14) 0.0532(6) Uani d . 1 . .
    O O4 0.57986(13) 0.9375(2) 0.52763(16) 0.0655(7) Uani d . 1 . .
    H H4 0.5841 0.9735 0.5711 0.098 Uiso calc R 1 . .
    N N1 0.73433(12) 0.96631(18) 0.18760(16) 0.0423(6) Uani d . 1 . .
    H H1A 0.7280 0.9682 0.1298 0.051 Uiso calc R 1 . .
    N N2 0.68560(13) 0.92567(19) 0.32609(16) 0.0431(6) Uani d . 1 . .
    H H2A 0.7273 0.9421 0.3483 0.052 Uiso calc R 1 . .
    N N3 0.8036(2) 0.7103(2) 0.5208(2) 0.0701(9) Uani d . 1 . .
    H H3A 0.8290 0.7011 0.5691 0.084 Uiso calc R 1 . .
    C C1 0.85237(15) 1.0350(2) 0.14956(19) 0.0400(7) Uani d . 1 . .
    C C2 0.85121(15) 1.0085(2) 0.0590(2) 0.0431(7) Uani d . 1 . .
    H H2 0.8174 0.9635 0.0395 0.052 Uiso calc R 1 . .
    C C3 0.89936(16) 1.0475(2) -0.0027(2) 0.0443(8) Uani d . 1 . .
    H H3 0.8981 1.0285 -0.0631 0.053 Uiso calc R 1 . .
    C C4 0.94919(16) 1.1144(2) 0.0250(2) 0.0455(8) Uani d . 1 . .
    C C5 0.95175(17) 1.1412(3) 0.1158(2) 0.0533(9) Uani d . 1 . .
    H H5 0.9856 1.1863 0.1350 0.064 Uiso calc R 1 . .
    C C6 0.90440(16) 1.1013(2) 0.1768(2) 0.0495(8) Uani d . 1 . .
    H H6 0.9071 1.1187 0.2375 0.059 Uiso calc R 1 . .
    C C7 0.9960(2) 1.1356(3) -0.1247(2) 0.0678(11) Uani d . 1 . .
    H H7A 1.0062 1.0692 -0.1323 0.102 Uiso calc R 1 . .
    H H7B 1.0322 1.1723 -0.1563 0.102 Uiso calc R 1 . .
    H H7C 0.9483 1.1496 -0.1488 0.102 Uiso calc R 1 . .
    C C8 0.80210(15) 0.9969(2) 0.2193(2) 0.0420(7) Uani d . 1 . .
    C C9 0.67605(16) 0.9333(2) 0.23808(19) 0.0411(7) Uani d . 1 . .
    C C10 0.62998(17) 0.8913(2) 0.3879(2) 0.0456(8) Uani d . 1 . .
    H H10 0.5816 0.9063 0.3630 0.055 Uiso calc R 1 . .
    C C11 0.63555(18) 0.7834(2) 0.4018(2) 0.0546(9) Uani d . 1 . .
    H H11A 0.5995 0.7643 0.4466 0.066 Uiso calc R 1 . .
    H H11B 0.6233 0.7521 0.3452 0.066 Uiso calc R 1 . .
    C C12 0.70946(19) 0.7497(2) 0.4322(2) 0.0505(8) Uani d . 1 . .
    C C13 0.76977(19) 0.7214(2) 0.3761(2) 0.0498(8) Uani d . 1 . .
    C C14 0.7801(2) 0.7114(3) 0.2825(2) 0.0621(10) Uani d . 1 . .
    H H14 0.7433 0.7282 0.2420 0.074 Uiso calc R 1 . .
    C C15 0.8456(2) 0.6765(3) 0.2518(3) 0.0759(12) Uani d . 1 . .
    H H15 0.8530 0.6698 0.1897 0.091 Uiso calc R 1 . .
    C C16 0.9012(2) 0.6509(3) 0.3115(3) 0.0819(13) Uani d . 1 . .
    H H16 0.9447 0.6262 0.2885 0.098 Uiso calc R 1 . .
    C C17 0.8936(2) 0.6612(3) 0.4032(3) 0.0748(11) Uani d . 1 . .
    H H17 0.9312 0.6453 0.4430 0.090 Uiso calc R 1 . .
    C C18 0.8274(2) 0.6963(2) 0.4344(3) 0.0570(9) Uani d . 1 . .
    C C19 0.7333(2) 0.7412(3) 0.5185(2) 0.0624(10) Uani d . 1 . .
    H H19 0.7052 0.7547 0.5695 0.075 Uiso calc R 1 . .
    C C20 0.63924(17) 0.9427(2) 0.4766(2) 0.0431(7) Uani d . 1 . .
_geom_special_details
;
?
;
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 C9 . 1.689(3) yes
    O1 C4 . 1.358(4) ?
    O1 C7 . 1.428(4) ?
    O2 C8 . 1.213(3) yes
    O3 C20 . 1.199(4) yes
    O4 C20 . 1.321(4) yes
    O4 H4 . 0.8200 ?
    N1 C9 . 1.379(4) yes
    N1 C8 . 1.390(4) yes
    N1 H1A . 0.8600 ?
    N2 C9 . 1.313(4) yes
    N2 C10 . 1.448(4) yes
    N2 H2A . 0.8600 ?
    N3 C19 . 1.355(5) yes
    N3 C18 . 1.360(5) yes
    N3 H3A . 0.8600 ?
    C1 C2 . 1.386(4) ?
    C1 C6 . 1.391(4) ?
    C1 C8 . 1.478(4) ?
    C2 C3 . 1.379(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.372(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.390(4) ?
    C5 C6 . 1.368(4) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C10 C20 . 1.503(4) ?
    C10 C11 . 1.536(5) ?
    C10 H10 . 0.9800 ?
    C11 C12 . 1.498(5) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 C19 . 1.349(5) ?
    C12 C13 . 1.432(5) ?
    C13 C14 . 1.399(5) ?
    C13 C18 . 1.402(5) ?
    C14 C15 . 1.369(5) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.391(6) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.367(6) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.383(5) ?
    C17 H17 . 0.9300 ?
    C19 H19 . 0.9300 ?
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
    C4 O1 C7 . . 117.7(3) ?
    C20 O4 H4 . . 109.5 ?
    C9 N1 C8 . . 127.6(2) yes
    C9 N1 H1A . . 116.2 ?
    C8 N1 H1A . . 116.2 ?
    C9 N2 C10 . . 123.8(3) yes
    C9 N2 H2A . . 118.1 ?
    C10 N2 H2A . . 118.1 ?
    C19 N3 C18 . . 109.0(3) ?
    C19 N3 H3A . . 125.5 ?
    C18 N3 H3A . . 125.5 ?
    C2 C1 C6 . . 118.0(3) ?
    C2 C1 C8 . . 124.2(3) ?
    C6 C1 C8 . . 117.8(3) ?
    C3 C2 C1 . . 121.2(3) ?
    C3 C2 H2 . . 119.4 ?
    C1 C2 H2 . . 119.4 ?
    C4 C3 C2 . . 120.0(3) ?
    C4 C3 H3 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    O1 C4 C3 . . 124.7(3) ?
    O1 C4 C5 . . 115.6(3) ?
    C3 C4 C5 . . 119.7(3) ?
    C6 C5 C4 . . 119.9(3) ?
    C6 C5 H5 . . 120.0 ?
    C4 C5 H5 . . 120.0 ?
    C5 C6 C1 . . 121.2(3) ?
    C5 C6 H6 . . 119.4 ?
    C1 C6 H6 . . 119.4 ?
    O1 C7 H7A . . 109.5 ?
    O1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    O1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    O2 C8 N1 . . 121.8(3) yes
    O2 C8 C1 . . 122.6(3) yes
    N1 C8 C1 . . 115.5(3) ?
    N2 C9 N1 . . 117.3(3) yes
    N2 C9 S1 . . 123.6(2) yes
    N1 C9 S1 . . 119.1(2) yes
    N2 C10 C20 . . 107.9(2) ?
    N2 C10 C11 . . 111.6(3) ?
    C20 C10 C11 . . 110.7(3) ?
    N2 C10 H10 . . 108.9 ?
    C20 C10 H10 . . 108.9 ?
    C11 C10 H10 . . 108.9 ?
    C12 C11 C10 . . 114.4(3) ?
    C12 C11 H11A . . 108.7 ?
    C10 C11 H11A . . 108.7 ?
    C12 C11 H11B . . 108.7 ?
    C10 C11 H11B . . 108.7 ?
    H11A C11 H11B . . 107.6 ?
    C19 C12 C13 . . 105.7(3) ?
    C19 C12 C11 . . 126.8(3) ?
    C13 C12 C11 . . 127.4(3) ?
    C14 C13 C18 . . 118.5(3) ?
    C14 C13 C12 . . 134.4(3) ?
    C18 C13 C12 . . 107.0(3) ?
    C15 C14 C13 . . 118.7(4) ?
    C15 C14 H14 . . 120.7 ?
    C13 C14 H14 . . 120.7 ?
    C14 C15 C16 . . 121.4(4) ?
    C14 C15 H15 . . 119.3 ?
    C16 C15 H15 . . 119.3 ?
    C17 C16 C15 . . 121.5(4) ?
    C17 C16 H16 . . 119.2 ?
    C15 C16 H16 . . 119.2 ?
    C16 C17 C18 . . 117.1(4) ?
    C16 C17 H17 . . 121.4 ?
    C18 C17 H17 . . 121.4 ?
    N3 C18 C17 . . 129.9(4) yes
    N3 C18 C13 . . 107.3(3) ?
    C17 C18 C13 . . 122.8(4) ?
    C12 C19 N3 . . 110.9(3) ?
    C12 C19 H19 . . 124.5 ?
    N3 C19 H19 . . 124.5 ?
    O3 C20 O4 . . 123.9(3) ?
    O3 C20 C10 . . 124.0(3) ?
    O4 C20 C10 . . 112.1(3) ?
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
    C6 C1 C2 C3 . . . . -1.0(5) ?
    C8 C1 C2 C3 . . . . 179.4(3) ?
    C1 C2 C3 C4 . . . . -0.5(5) ?
    C7 O1 C4 C3 . . . . 1.1(5) ?
    C7 O1 C4 C5 . . . . -178.4(3) ?
    C2 C3 C4 O1 . . . . -178.3(3) ?
    C2 C3 C4 C5 . . . . 1.2(5) ?
    O1 C4 C5 C6 . . . . 179.2(3) ?
    C3 C4 C5 C6 . . . . -0.3(5) ?
    C4 C5 C6 C1 . . . . -1.2(5) ?
    C2 C1 C6 C5 . . . . 1.8(5) ?
    C8 C1 C6 C5 . . . . -178.6(3) ?
    C9 N1 C8 O2 . . . . 1.7(5) ?
    C9 N1 C8 C1 . . . . -175.9(3) ?
    C2 C1 C8 O2 . . . . 155.1(3) ?
    C6 C1 C8 O2 . . . . -24.5(5) ?
    C2 C1 C8 N1 . . . . -27.4(4) ?
    C6 C1 C8 N1 . . . . 153.0(3) ?
    C10 N2 C9 N1 . . . . -179.4(3) ?
    C10 N2 C9 S1 . . . . 0.9(4) ?
    C8 N1 C9 N2 . . . . -3.0(5) ?
    C8 N1 C9 S1 . . . . 176.7(2) ?
    C9 N2 C10 C20 . . . . -147.0(3) ?
    C9 N2 C10 C11 . . . . 91.2(4) ?
    N2 C10 C11 C12 . . . . 54.7(4) ?
    C20 C10 C11 C12 . . . . -65.5(3) ?
    C10 C11 C12 C19 . . . . 89.0(4) ?
    C10 C11 C12 C13 . . . . -89.8(4) ?
    C19 C12 C13 C14 . . . . 177.7(4) ?
    C11 C12 C13 C14 . . . . -3.3(6) ?
    C19 C12 C13 C18 . . . . 0.4(4) yes
    C11 C12 C13 C18 . . . . 179.4(3) ?
    C18 C13 C14 C15 . . . . 0.9(5) ?
    C12 C13 C14 C15 . . . . -176.1(4) ?
    C13 C14 C15 C16 . . . . 0.1(6) ?
    C14 C15 C16 C17 . . . . -1.3(7) ?
    C15 C16 C17 C18 . . . . 1.4(6) ?
    C19 N3 C18 C17 . . . . -176.6(4) ?
    C19 N3 C18 C13 . . . . 1.2(4) yes
    C16 C17 C18 N3 . . . . 177.1(4) ?
    C16 C17 C18 C13 . . . . -0.3(6) ?
    C14 C13 C18 N3 . . . . -178.8(3) ?
    C12 C13 C18 N3 . . . . -1.0(4) yes
    C14 C13 C18 C17 . . . . -0.8(5) ?
    C12 C13 C18 C17 . . . . 177.0(3) ?
    C13 C12 C19 N3 . . . . 0.3(4) yes
    C11 C12 C19 N3 . . . . -178.8(3) ?
    C18 N3 C19 C12 . . . . -0.9(4) yes
    N2 C10 C20 O3 . . . . -21.3(4) ?
    C11 C10 C20 O3 . . . . 101.1(4) ?
    N2 C10 C20 O4 . . . . 161.6(3) ?
    C11 C10 C20 O4 . . . . -76.0(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    C10 H10 S1 . . 1_555 0.98 2.64 3.059(3) 106 yes
    N2 H2A O2 . . 1_555 0.86 1.95 2.628(3) 135 yes
    N2 H2A O3 . . 1_555 0.86 2.37 2.680(3) 102 yes
    N1 H1A O3 . . 7_575 0.86 2.13 2.955(3) 160 yes
    N3 H3A S1 . . 2_665 0.86 2.64 3.434(3) 154 yes
    O4 H4 S1 . . 7_576 0.82 2.40 3.219(3) 173 yes
    C2 H2 O3 . . 7_575 0.93 2.44 2.986(4) 118 yes
    C3 H3 O2 . . 7_575 0.93 2.53 3.332(4) 145 yes
