##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
# 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     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2009-10-14
_journal_date_accepted     2009-10-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     11
_journal_page_first     o2797
_journal_page_last     o2797
_journal_paper_category     QO
_journal_coeditor_code     HB5142
loop_
    _publ_contact_author_name
    _publ_contact_author_address
    _publ_contact_author_email
    'Mehmet Akkurt'
; Department of Physics
  Faculty of Arts and Sciences
  Erciyes University
  38039 Kayseri
  Turkey
;
 'akkurt@erciyes.edu.tr'
    'Islam Ullah Khan'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
 'iukhan.gcu@gmail.com'
_publ_contact_author_fax     '+90-352-4374933'
_publ_contact_author_phone     '+90-352-4374901 extra 33106'
_publ_section_title
;
2-(4-Methylbenzenesulfonamido)-2-phenylacetic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Irfana Mariam'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
    'Mehmet Akkurt'
; Department of Physics
  Faculty of Arts and Sciences
  Erciyes University
  38039 Kayseri
  Turkey
;
    'Shahzad Sharif'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
    'Noreen Akhtar'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
    'Islam Ullah Khan'
;
Materials Chemistry Laboratory,
Department of Chemistry,
Government College University,
Lahore 54000,
Pakistan
;
data_I
_chemical_name_systematic
;
2-(4-Methylbenzenesulfonamido)-2-phenylacetic acid
;
_chemical_name_common
;
4-Methyl-N-(2-oxo-1-phenylethyl)benzenesulfonamide
;
_chemical_formula_moiety     'C15 H15 N O4 S'
_chemical_formula_sum     'C15 H15 N O4 S'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C15 H15 N O4 S'
_chemical_formula_weight     305.35
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,1/2+y,1/2-z
_cell_length_a     5.6592(12)
_cell_length_b     11.208(2)
_cell_length_c     23.342(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1480.5(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     533
_cell_measurement_theta_min     2.52
_cell_measurement_theta_max     15.04
_cell_measurement_temperature     296(2)
_cell_special_details
;
;
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'light brown'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.10
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.370
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     640
_exptl_absorpt_coefficient_mu     0.233
_exptl_absorpt_correction_type     refdelf
_exptl_absorpt_process_details     '(XABS2; Parkin et al.,  1995)'
_exptl_absorpt_correction_T_min     0.923
_exptl_absorpt_correction_T_max     0.977
_exptl_special_details
;
Absorption correction: XABS2; Parkin et al. (1995),
linear fit to sin(theta)/lambda - 12 parameters
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker Kappa APEXII CCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3753
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.1478
_diffrn_reflns_theta_min     1.74
_diffrn_reflns_theta_max     28.60
_diffrn_reflns_theta_full     28.60
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     31
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_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 > σ(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     3753
_reflns_number_gt     1502
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1830
_refine_ls_R_factor_gt     0.0660
_refine_ls_wR_factor_gt     0.1375
_refine_ls_wR_factor_ref     0.1919
_refine_ls_goodness_of_fit_ref     0.943
_refine_ls_restrained_S_all     0.943
_refine_ls_number_reflns     3753
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0657P)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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.299
_refine_diff_density_min     -0.377
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details     'Flack (1983), 1550 Freidel pairs'
_refine_ls_abs_structure_Flack     -0.11(19)
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'
    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     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
                                'WinGX (Farrugia, 1999) 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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    S S1 0.0144(3) 0.06971(13) 0.90449(6) 0.0506(5) Uani . . 1.000
    O O1 0.6089(8) -0.1884(4) 0.93717(17) 0.0620(16) Uani . . 1.000
    O O2 0.2309(8) -0.2174(4) 0.96274(18) 0.0683(17) Uani . . 1.000
    O O3 -0.2356(6) 0.0816(4) 0.90143(16) 0.0590(16) Uani . . 1.000
    O O4 0.1628(7) 0.1504(4) 0.87441(17) 0.0607(17) Uani . . 1.000
    N N1 0.0702(7) -0.0631(4) 0.87997(19) 0.0470(17) Uani . . 1.000
    C C1 0.2019(12) -0.2702(6) 0.8097(3) 0.070(3) Uani . . 1.000
    C C2 0.2455(14) -0.3397(7) 0.7628(3) 0.085(3) Uani . . 1.000
    C C3 0.4491(12) -0.3245(6) 0.7318(3) 0.073(3) Uani . . 1.000
    C C4 0.6069(13) -0.2379(6) 0.7467(3) 0.072(3) Uani . . 1.000
    C C5 0.5634(9) -0.1673(6) 0.7937(3) 0.061(3) Uani . . 1.000
    C C6 0.3604(10) -0.1822(5) 0.8253(2) 0.0463(19) Uani . . 1.000
    C C7 0.3143(9) -0.1052(5) 0.8779(2) 0.0470(19) Uani . . 1.000
    C C8 0.3763(11) -0.1745(5) 0.9306(2) 0.050(2) Uani . . 1.000
    C C9 0.0950(9) 0.0722(5) 0.9766(2) 0.0490(19) Uani . . 1.000
    C C10 -0.0428(11) 0.0200(5) 1.0177(3) 0.062(2) Uani . . 1.000
    C C11 0.0257(12) 0.0163(6) 1.0734(3) 0.070(3) Uani . . 1.000
    C C12 0.2384(12) 0.0650(6) 1.0907(3) 0.067(2) Uani . . 1.000
    C C13 0.3774(11) 0.1171(6) 1.0498(3) 0.065(3) Uani . . 1.000
    C C14 0.3091(10) 0.1222(5) 0.9926(3) 0.057(2) Uani . . 1.000
    C C15 0.3157(14) 0.0600(8) 1.1524(3) 0.099(3) Uani . . 1.000
    H H1 0.06550 -0.28220 0.83110 0.0840 Uiso calc R 1.000
    H HO1 0.63490 -0.22620 0.96660 0.0930 Uiso calc R 1.000
    H H2 0.13660 -0.39750 0.75180 0.1010 Uiso calc R 1.000
    H HN1 -0.020(9) -0.116(5) 0.894(2) 0.0560 Uiso . . 1.000
    H H3 0.47970 -0.37340 0.70040 0.0880 Uiso calc R 1.000
    H H4 0.74340 -0.22670 0.72520 0.0870 Uiso calc R 1.000
    H H5 0.67200 -0.10900 0.80420 0.0730 Uiso calc R 1.000
    H H7 0.41830 -0.03540 0.87600 0.0560 Uiso calc R 1.000
    H H10 -0.18660 -0.01380 1.00720 0.0740 Uiso calc R 1.000
    H H11 -0.07210 -0.01950 1.10040 0.0840 Uiso calc R 1.000
    H H13 0.52160 0.15010 1.06050 0.0780 Uiso calc R 1.000
    H H14 0.40570 0.15860 0.96550 0.0690 Uiso calc R 1.000
    H H15A 0.48070 0.04040 1.15420 0.1490 Uiso calc R 1.000
    H H15B 0.22600 0.00020 1.17220 0.1490 Uiso calc R 1.000
    H H15C 0.28970 0.13620 1.17010 0.1490 Uiso calc R 1.000
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 0.0449(8) 0.0563(8) 0.0505(8) 0.0024(8) 0.0026(8) 0.0009(8)
    O1 0.051(2) 0.074(3) 0.061(3) -0.001(2) -0.012(2) 0.021(2)
    O2 0.066(3) 0.082(3) 0.057(3) 0.003(2) 0.016(2) 0.017(2)
    O3 0.034(2) 0.076(3) 0.067(3) 0.0123(19) -0.0037(19) -0.002(2)
    O4 0.059(3) 0.055(3) 0.068(3) -0.002(2) 0.013(2) 0.012(2)
    N1 0.040(3) 0.054(3) 0.047(3) 0.003(2) 0.001(2) -0.002(2)
    C1 0.070(4) 0.078(5) 0.062(4) -0.014(4) 0.008(4) -0.024(4)
    C2 0.082(5) 0.083(6) 0.089(5) -0.015(4) 0.001(4) -0.034(4)
    C3 0.065(5) 0.095(6) 0.060(4) 0.016(4) 0.001(3) -0.022(4)
    C4 0.062(4) 0.096(6) 0.059(5) 0.007(4) 0.011(4) -0.009(4)
    C5 0.044(4) 0.085(5) 0.053(4) 0.002(3) 0.003(3) -0.009(3)
    C6 0.048(3) 0.052(4) 0.039(3) 0.003(3) 0.000(3) 0.000(3)
    C7 0.038(3) 0.057(4) 0.046(3) -0.004(2) -0.002(2) 0.001(3)
    C8 0.053(4) 0.057(4) 0.040(3) -0.008(3) 0.002(3) -0.003(3)
    C9 0.038(3) 0.056(3) 0.053(4) 0.004(3) 0.004(3) -0.007(3)
    C10 0.055(4) 0.069(4) 0.062(4) -0.008(3) 0.004(3) -0.005(3)
    C11 0.075(5) 0.084(5) 0.052(4) -0.003(4) 0.005(4) 0.000(3)
    C12 0.071(4) 0.073(4) 0.056(4) 0.010(4) -0.006(4) -0.010(4)
    C13 0.053(4) 0.069(4) 0.072(5) -0.003(3) -0.004(4) -0.014(4)
    C14 0.050(4) 0.062(4) 0.060(4) 0.000(3) 0.003(3) -0.007(3)
    C15 0.108(6) 0.126(7) 0.064(5) 0.017(6) -0.017(4) -0.019(5)
_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 e.s.d.'s 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
    S1 O3 . . 1.423(4) no
    S1 O4 . . 1.420(4) no
    S1 N1 . . 1.626(5) no
    S1 C9 . . 1.744(5) no
    O1 C8 . . 1.334(8) no
    O2 C8 . . 1.213(7) no
    O1 HO1 . . 0.8200 no
    N1 C7 . . 1.461(7) no
    N1 HN1 . . 0.85(5) no
    C1 C6 . . 1.382(9) no
    C1 C2 . . 1.366(10) no
    C2 C3 . . 1.371(10) no
    C3 C4 . . 1.364(10) no
    C4 C5 . . 1.375(10) no
    C5 C6 . . 1.375(8) no
    C6 C7 . . 1.523(7) no
    C7 C8 . . 1.497(7) no
    C9 C14 . . 1.386(8) no
    C9 C10 . . 1.368(8) no
    C10 C11 . . 1.357(10) no
    C11 C12 . . 1.382(10) no
    C12 C13 . . 1.368(10) no
    C12 C15 . . 1.506(10) no
    C13 C14 . . 1.391(10) no
    C1 H1 . . 0.9300 no
    C2 H2 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C7 H7 . . 0.9800 no
    C10 H10 . . 0.9300 no
    C11 H11 . . 0.9300 no
    C13 H13 . . 0.9300 no
    C14 H14 . . 0.9300 no
    C15 H15A . . 0.9600 no
    C15 H15B . . 0.9600 no
    C15 H15C . . 0.9600 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
    O3 S1 O4 . . . 120.2(3) no
    O3 S1 N1 . . . 105.1(2) no
    O3 S1 C9 . . . 107.9(2) no
    O4 S1 N1 . . . 107.1(2) no
    O4 S1 C9 . . . 108.2(3) no
    N1 S1 C9 . . . 107.7(3) no
    C8 O1 HO1 . . . 109.00 no
    S1 N1 C7 . . . 119.4(3) no
    S1 N1 HN1 . . . 113(4) no
    C7 N1 HN1 . . . 111(4) no
    C2 C1 C6 . . . 120.1(6) no
    C1 C2 C3 . . . 120.3(7) no
    C2 C3 C4 . . . 120.3(7) no
    C3 C4 C5 . . . 119.7(6) no
    C4 C5 C6 . . . 120.5(6) no
    C1 C6 C5 . . . 119.2(5) no
    C1 C6 C7 . . . 120.4(5) no
    C5 C6 C7 . . . 120.4(5) no
    N1 C7 C6 . . . 111.8(4) no
    C6 C7 C8 . . . 109.2(4) no
    N1 C7 C8 . . . 111.2(4) no
    O2 C8 C7 . . . 123.7(5) no
    O1 C8 C7 . . . 112.7(5) no
    O1 C8 O2 . . . 123.5(5) no
    S1 C9 C10 . . . 121.4(4) no
    S1 C9 C14 . . . 119.7(4) no
    C10 C9 C14 . . . 118.8(5) no
    C9 C10 C11 . . . 121.5(6) no
    C10 C11 C12 . . . 121.1(6) no
    C11 C12 C15 . . . 121.2(6) no
    C11 C12 C13 . . . 117.8(6) no
    C13 C12 C15 . . . 121.1(6) no
    C12 C13 C14 . . . 121.8(6) no
    C9 C14 C13 . . . 119.0(6) no
    C2 C1 H1 . . . 120.00 no
    C6 C1 H1 . . . 120.00 no
    C1 C2 H2 . . . 120.00 no
    C3 C2 H2 . . . 120.00 no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C4 C5 H5 . . . 120.00 no
    C6 C5 H5 . . . 120.00 no
    N1 C7 H7 . . . 108.00 no
    C6 C7 H7 . . . 108.00 no
    C8 C7 H7 . . . 108.00 no
    C9 C10 H10 . . . 119.00 no
    C11 C10 H10 . . . 119.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 119.00 no
    C12 C13 H13 . . . 119.00 no
    C14 C13 H13 . . . 119.00 no
    C9 C14 H14 . . . 121.00 no
    C13 C14 H14 . . . 120.00 no
    C12 C15 H15A . . . 109.00 no
    C12 C15 H15B . . . 109.00 no
    C12 C15 H15C . . . 110.00 no
    H15A C15 H15B . . . 109.00 no
    H15A C15 H15C . . . 109.00 no
    H15B C15 H15C . . . 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
    O3 S1 N1 C7 . . . . -179.2(4) no
    O4 S1 N1 C7 . . . . 51.8(4) no
    C9 S1 N1 C7 . . . . -64.3(4) no
    O3 S1 C9 C10 . . . . 36.7(6) no
    O3 S1 C9 C14 . . . . -146.9(5) no
    O4 S1 C9 C10 . . . . 168.2(5) no
    O4 S1 C9 C14 . . . . -15.4(5) no
    N1 S1 C9 C10 . . . . -76.3(5) no
    N1 S1 C9 C14 . . . . 100.1(5) no
    S1 N1 C7 C6 . . . . -143.9(4) no
    S1 N1 C7 C8 . . . . 93.8(5) no
    C6 C1 C2 C3 . . . . 1.6(11) no
    C2 C1 C6 C5 . . . . -1.2(10) no
    C2 C1 C6 C7 . . . . -179.4(6) no
    C1 C2 C3 C4 . . . . -1.6(11) no
    C2 C3 C4 C5 . . . . 1.3(11) no
    C3 C4 C5 C6 . . . . -0.9(10) no
    C4 C5 C6 C1 . . . . 0.9(9) no
    C4 C5 C6 C7 . . . . 179.1(6) no
    C1 C6 C7 N1 . . . . -45.4(7) no
    C1 C6 C7 C8 . . . . 78.1(7) no
    C5 C6 C7 N1 . . . . 136.5(5) no
    C5 C6 C7 C8 . . . . -100.0(6) no
    N1 C7 C8 O1 . . . . -164.1(4) no
    N1 C7 C8 O2 . . . . 18.5(7) no
    C6 C7 C8 O1 . . . . 72.0(6) no
    C6 C7 C8 O2 . . . . -105.3(6) no
    S1 C9 C10 C11 . . . . 176.5(5) no
    C14 C9 C10 C11 . . . . 0.0(9) no
    S1 C9 C14 C13 . . . . -176.2(5) no
    C10 C9 C14 C13 . . . . 0.4(8) no
    C9 C10 C11 C12 . . . . -0.2(10) no
    C10 C11 C12 C13 . . . . 0.0(10) no
    C10 C11 C12 C15 . . . . -179.4(7) no
    C11 C12 C13 C14 . . . . 0.3(10) no
    C15 C12 C13 C14 . . . . 179.8(6) no
    C12 C13 C14 C9 . . . . -0.5(9) 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
    O1 HO1 O2 3_547 0.82 1.85 2.655(6) 168 yes
    N1 HN1 O1 1_455 0.85(5) 2.47(5) 3.251(6) 154(5) yes
    N1 HN1 O2 . 0.85(5) 2.43(5) 2.748(6) 103(4) yes
    C7 H7 O3 1_655 0.98 2.43 3.343(7) 155 yes
