##############################################################################
###                                                                        ###
###        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     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2007-07-10
_journal_date_accepted     2007-08-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      9
_journal_page_first     o3729
_journal_page_last     o3730
_journal_paper_category     QO
_journal_coeditor_code     BH2126
_publ_contact_author_name
;
Mehmet Akkurt
;
_publ_contact_author_address
;
  Department of Physics,
  Faculty of Arts and Sciences,
  Erciyes University,
  38039 Kayseri,
  Turkey
;
_publ_contact_author_email     akkurt@erciyes.edu.tr
_publ_contact_author_fax     '+90-352-4374933'
_publ_contact_author_phone     '+90-352-4374901 extra 33106'
_publ_section_title
;
4-(4-Nitrophenyl)-3-phenoxyazetidin-2-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Mehmet Akkurt'
;
Department of Physics
Faculty of Arts and Sciences
Erciyes University
38039 Kayseri
Turkey
;
    'Şerife Pınar Yalçın'
;
Department of Physics
Faculty of Arts and Sciences
Erciyes University
38039 Kayseri
Turkey
;
    'Ali Asghar Jarrahpour'
;
Department of Chemistry
College of Sciences
Shiraz University
71454 Shiraz
Iran
;
    'Mohammad Nazari'
;
Department of Chemistry
College of Sciences
Shiraz University
71454 Shiraz
Iran
;
    'Orhan Büyükgüngör'
;
Department of Physics
Faculty of Arts and Sciences
Ondokuz Mayıs University
55139 Samsun
Turkey
;
data_I
_chemical_name_systematic
;
4-(4-Nitrophenyl)-3-phenoxyazetidin-2-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H12 N2 O4'
_chemical_formula_sum     'C15 H12 N2 O4'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C15 H12 N2 O4'
_chemical_formula_weight     284.27
_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     6.1548(7)
_cell_length_b     9.8007(11)
_cell_length_c     11.9296(13)
_cell_angle_alpha     80.552(9)
_cell_angle_beta     75.167(9)
_cell_angle_gamma     82.188(9)
_cell_volume     682.86(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3067
_cell_measurement_theta_min     2.12
_cell_measurement_theta_max     27.90
_cell_measurement_temperature     296
_cell_special_details
;
;
_exptl_crystal_description     prism
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max     0.77
_exptl_crystal_size_mid     0.41
_exptl_crystal_size_min     0.22
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.383
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     296
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    8 -13 -23 0.3870
    7 30 -1 0.3581
    0 0 1 0.1986
    -2 1 -16 0.1219
    24 -11 -22 0.5166
    -14 -3 -27 0.3380
    1 7 -8 0.1455
    5 -12 30 0.2295
    -25 -4 -17 0.4433
    -11 17 -21 0.4692
    11 4 28 0.5806
    -2 18 7 0.5642
    -10 3 23 0.4196
    9 -10 -21 0.3190
_exptl_absorpt_coefficient_mu     0.102
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_correction_T_min     0.925
_exptl_absorpt_correction_T_max     0.978
_exptl_special_details     ?
_diffrn_ambient_temperature     296
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'Stoe IPDS2'
_diffrn_measurement_device     '2-circle goniometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     5874
_diffrn_reflns_av_R_equivalents     0.0317
_diffrn_reflns_av_sigmaI/netI     0.0302
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_reflns_reduction_process
;
;
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details     ?
_reflns_number_total     2635
_reflns_number_gt     2047
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0573
_refine_ls_R_factor_gt     0.0433
_refine_ls_wR_factor_gt     0.1081
_refine_ls_wR_factor_ref     0.1164
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_restrained_S_all     1.031
_refine_ls_number_reflns     2635
_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)+(0.0485P)²+0.1246P] 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     0.191
_refine_diff_density_min     -0.240
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.028(4)
_refine_ls_extinction_expression
                                  'FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^'
_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     'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement     X-AREA
_computing_data_reduction     'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution     'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    O O1 0.43673(18) 0.16127(12) 0.32486(10) 0.0569(4) Uani . . 1.000
    O O2 0.31243(19) -0.00746(14) 0.15344(12) 0.0669(5) Uani . . 1.000
    O O3 1.0921(4) 0.7129(2) 0.1750(2) 0.1277(10) Uani . . 1.000
    O O4 0.7998(4) 0.78343(17) 0.11047(19) 0.1150(9) Uani . . 1.000
    N N1 0.6469(2) 0.09919(15) 0.07432(14) 0.0586(5) Uani . . 1.000
    N N2 0.9265(4) 0.69132(18) 0.14639(16) 0.0798(7) Uani . . 1.000
    C C1 0.5052(3) 0.19644(19) 0.41665(15) 0.0587(6) Uani . . 1.000
    C C2 0.6992(4) 0.1401(2) 0.44995(19) 0.0765(8) Uani . . 1.000
    C C3 0.7471(5) 0.1856(3) 0.5453(2) 0.1007(11) Uani . . 1.000
    C C4 0.6077(7) 0.2836(4) 0.6032(2) 0.1137(13) Uani . . 1.000
    C C5 0.4185(6) 0.3397(3) 0.5681(2) 0.1074(13) Uani . . 1.000
    C C6 0.3640(4) 0.2961(2) 0.47587(18) 0.0797(8) Uani . . 1.000
    C C7 0.5801(3) 0.06734(16) 0.25548(15) 0.0529(5) Uani . . 1.000
    C C8 0.4792(3) 0.04325(17) 0.15693(16) 0.0540(5) Uani . . 1.000
    C C9 0.7757(3) 0.12692(17) 0.15498(15) 0.0529(5) Uani . . 1.000
    C C10 0.8109(2) 0.27613(16) 0.15189(14) 0.0467(5) Uani . . 1.000
    C C11 0.9911(3) 0.30699(18) 0.19038(16) 0.0548(5) Uani . . 1.000
    C C12 1.0272(3) 0.44190(18) 0.19040(16) 0.0587(6) Uani . . 1.000
    C C13 0.8818(3) 0.54697(17) 0.15168(14) 0.0551(5) Uani . . 1.000
    C C14 0.6991(3) 0.52079(18) 0.11567(15) 0.0598(6) Uani . . 1.000
    C C15 0.6654(3) 0.38471(17) 0.11566(15) 0.0549(6) Uani . . 1.000
    H H1 0.684(3) 0.091(2) -0.0023(19) 0.075(6) Uiso . . 1.000
    H H2 0.79660 0.07320 0.41010 0.0920 Uiso calc R 1.000
    H H3 0.87740 0.14780 0.56940 0.1210 Uiso calc R 1.000
    H H4 0.64140 0.31240 0.66680 0.1360 Uiso calc R 1.000
    H H5 0.32430 0.40860 0.60680 0.1290 Uiso calc R 1.000
    H H6 0.23200 0.33390 0.45360 0.0960 Uiso calc R 1.000
    H H7 0.62810 -0.01890 0.30100 0.0630 Uiso calc R 1.000
    H H9 0.91710 0.06610 0.14960 0.0640 Uiso calc R 1.000
    H H11 1.08870 0.23500 0.21660 0.0660 Uiso calc R 1.000
    H H12 1.14830 0.46180 0.21620 0.0700 Uiso calc R 1.000
    H H14 0.60000 0.59340 0.09170 0.0720 Uiso calc R 1.000
    H H15 0.54260 0.36560 0.09090 0.0660 Uiso calc R 1.000
_geom_special_details     ?
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 C1 . . 1.377(2) no
    O1 C7 . . 1.402(2) no
    O2 C8 . . 1.212(2) no
    O3 N2 . . 1.209(4) no
    O4 N2 . . 1.208(3) no
    N1 C8 . . 1.339(2) no
    N1 C9 . . 1.471(2) no
    N2 C13 . . 1.466(3) no
    N1 H1 . . 0.90(2) no
    C1 C6 . . 1.375(3) no
    C1 C2 . . 1.371(3) no
    C2 C3 . . 1.398(3) no
    C3 C4 . . 1.351(5) no
    C4 C5 . . 1.354(5) no
    C5 C6 . . 1.374(4) no
    C7 C8 . . 1.526(3) no
    C7 C9 . . 1.565(3) no
    C9 C10 . . 1.500(2) no
    C10 C15 . . 1.382(2) no
    C10 C11 . . 1.389(2) no
    C11 C12 . . 1.370(3) no
    C12 C13 . . 1.371(3) no
    C13 C14 . . 1.370(3) no
    C14 C15 . . 1.377(2) no
    C2 H2 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C6 H6 . . 0.9300 no
    C7 H7 . . 0.9800 no
    C9 H9 . . 0.9800 no
    C11 H11 . . 0.9300 no
    C12 H12 . . 0.9300 no
    C14 H14 . . 0.9300 no
    C15 H15 . . 0.9300 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 3.1236(18) . . no
    O1 N1 3.063(2) . . no
    O1 C15 3.202(2) . . no
    O2 C9 3.383(2) . 1_455 no
    O2 O1 3.1236(18) . . no
    O2 O3 3.165(3) . 1_445 no
    O2 N1 2.940(2) . 2_655 no
    O3 O2 3.165(3) . 1_665 no
    O4 C8 3.037(3) . 1_565 no
    O4 N1 3.103(2) . 1_565 no
    O1 H11 2.7300 . 1_455 no
    O2 H9 2.4500 . 1_455 no
    O2 H11 2.7000 . 1_455 no
    O2 H1 2.09(2) . 2_655 no
    O3 H4 2.7600 . 2_766 no
    O3 H12 2.4200 . . no
    O3 H1 2.79(2) . 2_765 no
    O4 H14 2.4400 . . no
    N1 O1 3.063(2) . . no
    N1 O4 3.103(2) . 1_545 no
    N1 O2 2.940(2) . 2_655 no
    N1 H15 2.6300 . . no
    C1 C10 3.267(2) . . no
    C2 C9 3.450(3) . . no
    C2 C10 3.512(3) . . no
    C2 C11 3.432(3) . . no
    C3 C7 3.581(3) . 2_656 no
    C5 C5 3.445(4) . 2_666 no
    C7 C3 3.581(3) . 2_656 no
    C8 O4 3.037(3) . 1_545 no
    C9 C2 3.450(3) . . no
    C9 O2 3.383(2) . 1_655 no
    C10 C2 3.512(3) . . no
    C10 C1 3.267(2) . . no
    C11 C2 3.432(3) . . no
    C12 C14 3.589(3) . 2_765 no
    C14 C12 3.589(3) . 2_765 no
    C15 O1 3.202(2) . . no
    C2 H7 2.7000 . . no
    C3 H7 3.0400 . 2_656 no
    C4 H7 3.0600 . 2_656 no
    C7 H2 2.5500 . . no
    C8 H1 2.87(2) . 2_655 no
    C8 H11 2.8500 . 1_455 no
    C9 H2 3.0400 . . no
    C13 H5 2.9100 . 2_666 no
    H1 O2 2.09(2) . 2_655 no
    H1 O3 2.79(2) . 2_765 no
    H1 C8 2.87(2) . 2_655 no
    H2 C7 2.5500 . . no
    H2 C9 3.0400 . . no
    H2 H7 2.2200 . . no
    H4 O3 2.7600 . 2_766 no
    H5 C13 2.9100 . 2_666 no
    H7 C2 2.7000 . . no
    H7 H2 2.2200 . . no
    H7 C3 3.0400 . 2_656 no
    H7 C4 3.0600 . 2_656 no
    H9 O2 2.4500 . 1_655 no
    H9 H11 2.4200 . . no
    H11 O1 2.7300 . 1_655 no
    H11 O2 2.7000 . 1_655 no
    H11 C8 2.8500 . 1_655 no
    H11 H9 2.4200 . . no
    H12 O3 2.4200 . . no
    H14 O4 2.4400 . . no
    H14 H15 2.5000 . 2_665 no
    H15 N1 2.6300 . . no
    H15 H14 2.5000 . 2_665 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
    C1 O1 C7 . . . 118.37(14) no
    C8 N1 C9 . . . 96.21(14) no
    O3 N2 O4 . . . 122.8(2) no
    O3 N2 C13 . . . 118.55(19) no
    O4 N2 C13 . . . 118.6(2) no
    C9 N1 H1 . . . 133.2(13) no
    C8 N1 H1 . . . 127.4(13) no
    O1 C1 C6 . . . 115.25(17) no
    O1 C1 C2 . . . 124.64(17) no
    C2 C1 C6 . . . 120.10(18) no
    C1 C2 C3 . . . 118.4(2) no
    C2 C3 C4 . . . 121.3(3) no
    C3 C4 C5 . . . 119.6(3) no
    C4 C5 C6 . . . 120.8(3) no
    C1 C6 C5 . . . 119.8(2) no
    O1 C7 C8 . . . 111.02(15) no
    O1 C7 C9 . . . 117.47(13) no
    C8 C7 C9 . . . 85.24(13) no
    O2 C8 N1 . . . 133.27(18) no
    N1 C8 C7 . . . 92.45(14) no
    O2 C8 C7 . . . 134.29(17) no
    N1 C9 C10 . . . 116.21(14) no
    C7 C9 C10 . . . 116.46(14) no
    N1 C9 C7 . . . 86.05(13) no
    C11 C10 C15 . . . 118.48(15) no
    C9 C10 C11 . . . 119.25(14) no
    C9 C10 C15 . . . 122.23(14) no
    C10 C11 C12 . . . 121.01(17) no
    C11 C12 C13 . . . 118.85(18) no
    N2 C13 C14 . . . 119.22(17) no
    N2 C13 C12 . . . 118.87(18) no
    C12 C13 C14 . . . 121.90(16) no
    C13 C14 C15 . . . 118.61(17) no
    C10 C15 C14 . . . 121.12(17) no
    C1 C2 H2 . . . 121.00 no
    C3 C2 H2 . . . 121.00 no
    C2 C3 H3 . . . 119.00 no
    C4 C3 H3 . . . 119.00 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
    C1 C6 H6 . . . 120.00 no
    C5 C6 H6 . . . 120.00 no
    O1 C7 H7 . . . 113.00 no
    C8 C7 H7 . . . 113.00 no
    C9 C7 H7 . . . 113.00 no
    N1 C9 H9 . . . 112.00 no
    C7 C9 H9 . . . 112.00 no
    C10 C9 H9 . . . 112.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 119.00 no
    C11 C12 H12 . . . 121.00 no
    C13 C12 H12 . . . 121.00 no
    C13 C14 H14 . . . 121.00 no
    C15 C14 H14 . . . 121.00 no
    C10 C15 H15 . . . 119.00 no
    C14 C15 H15 . . . 119.00 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
    C7 O1 C1 C2 . . . . -3.9(3) no
    C7 O1 C1 C6 . . . . 175.69(16) no
    C1 O1 C7 C8 . . . . -178.78(14) no
    C1 O1 C7 C9 . . . . -83.06(19) no
    C9 N1 C8 O2 . . . . -177.7(2) no
    C8 N1 C9 C10 . . . . -119.51(16) no
    C9 N1 C8 C7 . . . . 1.93(14) no
    C8 N1 C9 C7 . . . . -1.89(13) no
    O3 N2 C13 C12 . . . . 0.9(3) no
    O4 N2 C13 C14 . . . . 0.2(3) no
    O4 N2 C13 C12 . . . . 178.9(2) no
    O3 N2 C13 C14 . . . . -177.8(2) no
    O1 C1 C6 C5 . . . . -179.2(2) no
    C6 C1 C2 C3 . . . . 0.6(3) no
    O1 C1 C2 C3 . . . . -179.8(2) no
    C2 C1 C6 C5 . . . . 0.4(3) no
    C1 C2 C3 C4 . . . . -0.6(4) no
    C2 C3 C4 C5 . . . . -0.4(5) no
    C3 C4 C5 C6 . . . . 1.4(5) no
    C4 C5 C6 C1 . . . . -1.4(4) no
    O1 C7 C8 O2 . . . . -64.5(2) no
    C8 C7 C9 N1 . . . . 1.65(12) no
    C8 C7 C9 C10 . . . . 119.04(15) no
    O1 C7 C8 N1 . . . . 115.82(15) no
    O1 C7 C9 C10 . . . . 7.8(2) no
    C9 C7 C8 O2 . . . . 177.9(2) no
    C9 C7 C8 N1 . . . . -1.81(13) no
    O1 C7 C9 N1 . . . . -109.59(16) no
    N1 C9 C10 C15 . . . . 25.4(2) no
    C7 C9 C10 C11 . . . . 104.01(19) no
    C7 C9 C10 C15 . . . . -73.7(2) no
    N1 C9 C10 C11 . . . . -156.84(16) no
    C9 C10 C11 C12 . . . . -179.13(16) no
    C15 C10 C11 C12 . . . . -1.3(3) no
    C9 C10 C15 C14 . . . . 178.79(16) no
    C11 C10 C15 C14 . . . . 1.0(3) no
    C10 C11 C12 C13 . . . . 0.0(3) no
    C11 C12 C13 N2 . . . . -177.11(17) no
    C11 C12 C13 C14 . . . . 1.5(3) no
    N2 C13 C14 C15 . . . . 176.84(16) no
    C12 C13 C14 C15 . . . . -1.8(3) no
    C13 C14 C15 C10 . . . . 0.5(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
    N1 H1 O2 2_655 0.90(2) 2.09(2) 2.940(2) 156.9(18) yes
    C9 H9 O2 1_655 0.98 2.45 3.383(2) 159 yes
