##############################################################################
###                                                                        ###
###        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.                                        #
#                                                                            #
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data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-02-01
_journal_date_accepted     2010-02-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     o668
_journal_page_last     o668
_journal_paper_category     QO
_journal_coeditor_code     CI5030
_publ_contact_author_name     'Chunling Shi'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering,
Xuzhou Institute of Technology,
Xuzhou 221008
People's Republic of China
;
_publ_contact_author_email     scl_78@163.com
_publ_contact_author_fax     ?
_publ_contact_author_phone       .86E-306
_publ_section_title
;\
7-p-Tolyl-10,11-dihydrobenzo[h]furo[3,4-b]quinolin-\
8(7H)-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Chunling Shi'
;
School of Chemistry and Chemical Engineering,
Xuzhou Institute of Technology,
Xuzhou 221008,
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
7-p-Tolyl-10,11-dihydrobenzo[h]furo[3,4-b]quinolin-\
8(7H)-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H17 N O2'
_chemical_formula_sum     'C22 H17 N O2'
_chemical_formula_iupac     'C22 H17 N O2'
_chemical_formula_weight     327.37
_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     10.6954(16)
_cell_length_b     13.0566(18)
_cell_length_c     12.183(2)
_cell_angle_alpha     90.00
_cell_angle_beta     107.322(3)
_cell_angle_gamma     90.00
_cell_volume     1624.1(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5302
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     25.3
_cell_measurement_temperature     223(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.34
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     1.339
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     688
_exptl_absorpt_coefficient_mu     0.086
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.770
_exptl_absorpt_correction_T_max     0.975
_exptl_special_details
;
;
_diffrn_ambient_temperature     223(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku Mercury'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     7.31
_diffrn_reflns_number     15611
_diffrn_reflns_av_R_equivalents     0.0433
_diffrn_reflns_av_sigmaI/netI     0.0323
_diffrn_reflns_theta_min     3.12
_diffrn_reflns_theta_max     25.35
_diffrn_reflns_theta_full     25.35
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     2978
_reflns_number_gt     2476
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0811
_refine_ls_R_factor_gt     0.0635
_refine_ls_wR_factor_gt     0.1302
_refine_ls_wR_factor_ref     0.1377
_refine_ls_goodness_of_fit_ref     1.176
_refine_ls_restrained_S_all     1.176
_refine_ls_number_reflns     2978
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0503P)²+0.6601P] 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     0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.220
_refine_diff_density_min     -0.178
_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'
_computing_data_collection     'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2000)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    O O1 1.04628(16) 0.87892(12) 0.19046(14) 0.0446(4) Uani d . 1 . .
    O O2 1.02197(17) 0.72658(13) 0.26734(16) 0.0520(5) Uani d . 1 . .
    N N1 0.88595(17) 1.05854(13) 0.32900(16) 0.0357(5) Uani d . 1 . .
    H H1 0.8921 1.1200 0.3035 0.043 Uiso calc R 1 . .
    C C1 0.8218(2) 1.04144(15) 0.41266(18) 0.0303(5) Uani d . 1 . .
    C C2 0.8127(2) 0.94420(16) 0.45353(18) 0.0321(5) Uani d . 1 . .
    C C3 0.8734(2) 0.84879(15) 0.41573(19) 0.0323(5) Uani d . 1 . .
    H H3 0.9455 0.8252 0.4827 0.039 Uiso calc R 1 . .
    C C4 0.9332(2) 0.88088(16) 0.32405(18) 0.0327(5) Uani d . 1 . .
    C C5 0.9376(2) 0.97791(16) 0.28925(19) 0.0330(5) Uani d . 1 . .
    C C6 0.7450(2) 0.93198(18) 0.5358(2) 0.0442(6) Uani d . 1 . .
    H H6 0.7384 0.8661 0.5648 0.053 Uiso calc R 1 . .
    C C7 0.6888(3) 1.01196(18) 0.5748(2) 0.0481(7) Uani d . 1 . .
    H H7 0.6436 1.0004 0.6291 0.058 Uiso calc R 1 . .
    C C8 0.6977(2) 1.11247(17) 0.5345(2) 0.0398(6) Uani d . 1 . .
    C C9 0.6407(3) 1.19767(19) 0.5729(2) 0.0518(7) Uani d . 1 . .
    H H9 0.5941 1.1878 0.6264 0.062 Uiso calc R 1 . .
    C C10 0.6521(3) 1.2934(2) 0.5338(3) 0.0570(7) Uani d . 1 . .
    H H10 0.6140 1.3493 0.5605 0.068 Uiso calc R 1 . .
    C C11 0.7207(3) 1.30888(18) 0.4538(2) 0.0515(7) Uani d . 1 . .
    H H11 0.7296 1.3755 0.4279 0.062 Uiso calc R 1 . .
    C C12 0.7747(2) 1.22844(16) 0.4130(2) 0.0413(6) Uani d . 1 . .
    H H12 0.8189 1.2400 0.3580 0.050 Uiso calc R 1 . .
    C C13 0.7652(2) 1.12779(16) 0.45230(19) 0.0330(5) Uani d . 1 . .
    C C14 1.0009(2) 0.81812(18) 0.2636(2) 0.0392(6) Uani d . 1 . .
    C C15 1.0079(2) 0.98353(17) 0.2007(2) 0.0410(6) Uani d . 1 . .
    H H15A 0.9500 1.0088 0.1274 0.049 Uiso calc R 1 . .
    H H15B 1.0846 1.0284 0.2258 0.049 Uiso calc R 1 . .
    C C16 0.7751(2) 0.76137(15) 0.38090(19) 0.0332(5) Uani d . 1 . .
    C C17 0.7769(2) 0.68286(17) 0.4572(2) 0.0436(6) Uani d . 1 . .
    H H17 0.8420 0.6822 0.5288 0.052 Uiso calc R 1 . .
    C C18 0.6844(3) 0.60477(17) 0.4302(2) 0.0463(6) Uani d . 1 . .
    H H18 0.6875 0.5527 0.4842 0.056 Uiso calc R 1 . .
    C C19 0.5881(2) 0.60229(17) 0.3254(2) 0.0395(6) Uani d . 1 . .
    C C20 0.5876(2) 0.68095(17) 0.2488(2) 0.0407(6) Uani d . 1 . .
    H H20 0.5239 0.6809 0.1765 0.049 Uiso calc R 1 . .
    C C21 0.6785(2) 0.75938(17) 0.2760(2) 0.0376(5) Uani d . 1 . .
    H H21 0.6747 0.8121 0.2225 0.045 Uiso calc R 1 . .
    C C22 0.4884(3) 0.51737(19) 0.2961(3) 0.0541(7) Uani d . 1 . .
    H H22A 0.5015 0.4722 0.3618 0.081 Uiso calc R 1 . .
    H H22B 0.4985 0.4788 0.2312 0.081 Uiso calc R 1 . .
    H H22C 0.4010 0.5464 0.2763 0.081 Uiso calc R 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
    O1 C14 . 1.385(3) ?
    O1 C15 . 1.442(3) ?
    O2 C14 . 1.215(3) ?
    N1 C5 . 1.344(3) ?
    N1 C1 . 1.406(3) ?
    N1 H1 . 0.87 ?
    C1 C2 . 1.378(3) ?
    C1 C13 . 1.430(3) ?
    C2 C6 . 1.409(3) ?
    C2 C3 . 1.538(3) ?
    C3 C4 . 1.503(3) ?
    C3 C16 . 1.524(3) ?
    C3 H3 . 0.99 ?
    C4 C5 . 1.341(3) ?
    C4 C14 . 1.433(3) ?
    C5 C15 . 1.489(3) ?
    C6 C7 . 1.359(3) ?
    C6 H6 . 0.94 ?
    C7 C8 . 1.414(3) ?
    C7 H7 . 0.94 ?
    C8 C13 . 1.413(3) ?
    C8 C9 . 1.413(3) ?
    C9 C10 . 1.356(4) ?
    C9 H9 . 0.94 ?
    C10 C11 . 1.398(4) ?
    C10 H10 . 0.94 ?
    C11 C12 . 1.362(3) ?
    C11 H11 . 0.94 ?
    C12 C13 . 1.413(3) ?
    C12 H12 . 0.94 ?
    C15 H15A . 0.98 ?
    C15 H15B . 0.98 ?
    C16 C17 . 1.380(3) ?
    C16 C21 . 1.384(3) ?
    C17 C18 . 1.390(3) ?
    C17 H17 . 0.94 ?
    C18 C19 . 1.382(3) ?
    C18 H18 . 0.94 ?
    C19 C20 . 1.387(3) ?
    C19 C22 . 1.506(3) ?
    C20 C21 . 1.383(3) ?
    C20 H20 . 0.94 ?
    C21 H21 . 0.94 ?
    C22 H22A . 0.97 ?
    C22 H22B . 0.97 ?
    C22 H22C . 0.97 ?
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
    C14 O1 C15 . . 108.88(16) ?
    C5 N1 C1 . . 118.59(18) ?
    C5 N1 H1 . . 120.7 ?
    C1 N1 H1 . . 120.7 ?
    C2 C1 N1 . . 120.70(18) ?
    C2 C1 C13 . . 121.46(19) ?
    N1 C1 C13 . . 117.83(18) ?
    C1 C2 C6 . . 117.90(19) ?
    C1 C2 C3 . . 123.82(18) ?
    C6 C2 C3 . . 118.28(19) ?
    C4 C3 C16 . . 114.39(18) ?
    C4 C3 C2 . . 107.95(17) ?
    C16 C3 C2 . . 111.84(17) ?
    C4 C3 H3 . . 107.5 ?
    C16 C3 H3 . . 107.5 ?
    C2 C3 H3 . . 107.5 ?
    C5 C4 C14 . . 107.9(2) ?
    C5 C4 C3 . . 124.11(19) ?
    C14 C4 C3 . . 127.9(2) ?
    C4 C5 N1 . . 124.7(2) ?
    C4 C5 C15 . . 110.36(19) ?
    N1 C5 C15 . . 124.93(19) ?
    C7 C6 C2 . . 122.4(2) ?
    C7 C6 H6 . . 118.8 ?
    C2 C6 H6 . . 118.8 ?
    C6 C7 C8 . . 120.6(2) ?
    C6 C7 H7 . . 119.7 ?
    C8 C7 H7 . . 119.7 ?
    C13 C8 C9 . . 119.0(2) ?
    C13 C8 C7 . . 118.6(2) ?
    C9 C8 C7 . . 122.4(2) ?
    C10 C9 C8 . . 121.1(2) ?
    C10 C9 H9 . . 119.4 ?
    C8 C9 H9 . . 119.4 ?
    C9 C10 C11 . . 119.9(2) ?
    C9 C10 H10 . . 120.0 ?
    C11 C10 H10 . . 120.0 ?
    C12 C11 C10 . . 120.7(2) ?
    C12 C11 H11 . . 119.6 ?
    C10 C11 H11 . . 119.6 ?
    C11 C12 C13 . . 120.8(2) ?
    C11 C12 H12 . . 119.6 ?
    C13 C12 H12 . . 119.6 ?
    C8 C13 C12 . . 118.4(2) ?
    C8 C13 C1 . . 119.01(19) ?
    C12 C13 C1 . . 122.6(2) ?
    O2 C14 O1 . . 119.4(2) ?
    O2 C14 C4 . . 131.3(2) ?
    O1 C14 C4 . . 109.28(19) ?
    O1 C15 C5 . . 103.55(18) ?
    O1 C15 H15A . . 111.1 ?
    C5 C15 H15A . . 111.1 ?
    O1 C15 H15B . . 111.1 ?
    C5 C15 H15B . . 111.1 ?
    H15A C15 H15B . . 109.0 ?
    C17 C16 C21 . . 117.7(2) ?
    C17 C16 C3 . . 119.9(2) ?
    C21 C16 C3 . . 122.32(19) ?
    C16 C17 C18 . . 121.3(2) ?
    C16 C17 H17 . . 119.4 ?
    C18 C17 H17 . . 119.4 ?
    C19 C18 C17 . . 121.2(2) ?
    C19 C18 H18 . . 119.4 ?
    C17 C18 H18 . . 119.4 ?
    C18 C19 C20 . . 117.2(2) ?
    C18 C19 C22 . . 121.2(2) ?
    C20 C19 C22 . . 121.7(2) ?
    C21 C20 C19 . . 121.7(2) ?
    C21 C20 H20 . . 119.1 ?
    C19 C20 H20 . . 119.1 ?
    C20 C21 C16 . . 120.9(2) ?
    C20 C21 H21 . . 119.6 ?
    C16 C21 H21 . . 119.6 ?
    C19 C22 H22A . . 109.5 ?
    C19 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C19 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 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
    C5 N1 C1 C2 . . . . 0.4(3) ?
    C5 N1 C1 C13 . . . . -178.79(19) ?
    N1 C1 C2 C6 . . . . -178.9(2) ?
    C13 C1 C2 C6 . . . . 0.3(3) ?
    N1 C1 C2 C3 . . . . 1.9(3) ?
    C13 C1 C2 C3 . . . . -178.92(19) ?
    C1 C2 C3 C4 . . . . -3.7(3) ?
    C6 C2 C3 C4 . . . . 177.1(2) ?
    C1 C2 C3 C16 . . . . -130.4(2) ?
    C6 C2 C3 C16 . . . . 50.4(3) ?
    C16 C3 C4 C5 . . . . 128.9(2) ?
    C2 C3 C4 C5 . . . . 3.7(3) ?
    C16 C3 C4 C14 . . . . -54.9(3) ?
    C2 C3 C4 C14 . . . . 179.9(2) ?
    C14 C4 C5 N1 . . . . -178.8(2) ?
    C3 C4 C5 N1 . . . . -2.0(4) ?
    C14 C4 C5 C15 . . . . 1.0(3) ?
    C3 C4 C5 C15 . . . . 177.8(2) ?
    C1 N1 C5 C4 . . . . -0.4(3) ?
    C1 N1 C5 C15 . . . . 179.8(2) ?
    C1 C2 C6 C7 . . . . 0.4(4) ?
    C3 C2 C6 C7 . . . . 179.6(2) ?
    C2 C6 C7 C8 . . . . -0.8(4) ?
    C6 C7 C8 C13 . . . . 0.5(4) ?
    C6 C7 C8 C9 . . . . -180.0(2) ?
    C13 C8 C9 C10 . . . . -1.3(4) ?
    C7 C8 C9 C10 . . . . 179.2(3) ?
    C8 C9 C10 C11 . . . . 0.3(4) ?
    C9 C10 C11 C12 . . . . 1.0(4) ?
    C10 C11 C12 C13 . . . . -1.3(4) ?
    C9 C8 C13 C12 . . . . 1.0(3) ?
    C7 C8 C13 C12 . . . . -179.5(2) ?
    C9 C8 C13 C1 . . . . -179.4(2) ?
    C7 C8 C13 C1 . . . . 0.1(3) ?
    C11 C12 C13 C8 . . . . 0.3(4) ?
    C11 C12 C13 C1 . . . . -179.3(2) ?
    C2 C1 C13 C8 . . . . -0.5(3) ?
    N1 C1 C13 C8 . . . . 178.7(2) ?
    C2 C1 C13 C12 . . . . 179.1(2) ?
    N1 C1 C13 C12 . . . . -1.7(3) ?
    C15 O1 C14 O2 . . . . 179.3(2) ?
    C15 O1 C14 C4 . . . . -0.6(2) ?
    C5 C4 C14 O2 . . . . 179.8(3) ?
    C3 C4 C14 O2 . . . . 3.2(4) ?
    C5 C4 C14 O1 . . . . -0.3(3) ?
    C3 C4 C14 O1 . . . . -176.95(19) ?
    C14 O1 C15 C5 . . . . 1.1(2) ?
    C4 C5 C15 O1 . . . . -1.3(3) ?
    N1 C5 C15 O1 . . . . 178.54(19) ?
    C4 C3 C16 C17 . . . . 137.1(2) ?
    C2 C3 C16 C17 . . . . -99.8(2) ?
    C4 C3 C16 C21 . . . . -45.9(3) ?
    C2 C3 C16 C21 . . . . 77.3(3) ?
    C21 C16 C17 C18 . . . . -0.5(3) ?
    C3 C16 C17 C18 . . . . 176.7(2) ?
    C16 C17 C18 C19 . . . . 0.7(4) ?
    C17 C18 C19 C20 . . . . -0.1(4) ?
    C17 C18 C19 C22 . . . . 179.7(2) ?
    C18 C19 C20 C21 . . . . -0.7(3) ?
    C22 C19 C20 C21 . . . . 179.5(2) ?
    C19 C20 C21 C16 . . . . 0.9(3) ?
    C17 C16 C21 C20 . . . . -0.3(3) ?
    C3 C16 C21 C20 . . . . -177.4(2) ?
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
    N1 H1 O2 2_755 0.87 2.00 2.802(2) 153
    C12 H12 O1 2_755 0.94 2.49 3.248(3) 137
