##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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_I
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_journal_date_recd_electronic     2015-03-14
_journal_date_accepted     2015-03-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      4
_journal_page_first     424
_journal_page_last     426
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989015005630
_journal_coeditor_code     RZ5152
_publ_contact_author_name     'Luc Van Meervelt'
_publ_contact_author_address
;
Chemistry Department
KU Leuven
Celestijnenlaan 200Few YorkN
B-3001, Leuven (Heverlee)
Belgium
;
_publ_contact_author_email     'luc.vanmeervelt@chem.kuleuven.be'
_publ_contact_author_phone     '+32-16327609'
_publ_section_title
;\
Crystal structure of
(2E)-1-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-\
hydroxy-3-methoxyphenyl)prop-2-en-1-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Mangwala Kimpende, Peter' .
;
Chemistry Department
University of Kinshasa
Kinshasa XI BP 190
Democratic Republic of Congo
;
    'Ngoc Thanh Nguyen' .
;
Faculty of Chemical Technology
Hanoi University of Industry
Minh Khai Commune -- Tu Liem District
Hanoi
Vietnam
;
    'Minh Thao Nguyen' .
;
Faculty of Chemistry
Hanoi University of Science
334 - Nguyen Trai -- Thanh Xuan District
Hanoi
Vietnam
;
    'Quoc Trung Vu' .
;
Chemistry Department
Hanoi National University of Education
136 - Xuan Thuy -- Cau Giay
Hanoi
Vietnam
;
    'Van Meervelt, Luc' .
;
Chemistry Department
KU Leuven
Celestijnenlaan 200F
B-3001 Leuven (Heverlee)
Belgium
;
_publ_section_synopsis
;
The crystal packing of the title compound features O---H...O hydrogen bonds,
which form one-dimensional chains of molecules further linked via
π--π interactions.
;
_database_code_depnum_ccdc_archive     'CCDC 1054894'
_chemical_name_systematic
;\
(2E)-1-(4-Hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-\
3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C20 H17 N O5'
_chemical_formula_sum     'C20 H17 N O5'
_chemical_formula_weight     351.35
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 'x, y, z'
    2 '-x+1/2, y+1/2, -z+1/2'
    3 '-x, -y, -z'
    4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.3634(8)
_cell_length_b     22.664(2)
_cell_length_c     8.8079(9)
_cell_angle_alpha     90.00
_cell_angle_beta     95.413(3)
_cell_angle_gamma     90.00
_cell_volume     1662.1(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.58
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.404
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     736
_exptl_absorpt_coefficient_mu     0.843
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_absorpt_correction_T_min     0.6406
_exptl_absorpt_correction_T_max     0.9671
_exptl_special_details     ?
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator     'crossed G\obel mirrors'
_diffrn_measurement_device_type     'Bruker SMART 6000'
_diffrn_measurement_method     'w\ and φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15707
_diffrn_reflns_av_R_equivalents     0.0857
_diffrn_reflns_theta_min     3.90
_diffrn_reflns_theta_max     66.57
_diffrn_reflns_theta_full     66.57
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -26
_diffrn_reflns_limit_k_max     26
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_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     2881
_reflns_number_gt     1889
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0885
_refine_ls_R_factor_gt     0.0555
_refine_ls_wR_factor_gt     0.1346
_refine_ls_wR_factor_ref     0.1556
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     2881
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0641P)²+0.0033P] 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     0.227
_refine_diff_density_min     -0.187
_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' 0.0181 0.0091
                         '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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.7024(3) -0.04442(11) 0.9256(3) 0.0415(6) Uani d 1 . .
    N N1 0.7229(2) 0.02301(9) 1.1896(2) 0.0420(5) Uani d 1 . .
    O O1 0.8821(2) 0.08925(8) 1.0865(2) 0.0512(5) Uani d 1 . .
    C C2 0.6258(3) -0.06452(11) 1.0557(3) 0.0413(6) Uani d 1 . .
    O O2 0.6850(2) -0.07762(9) 0.8038(2) 0.0583(6) Uani d 1 . .
    H H2 0.7380 -0.0633 0.7362 0.088 Uiso calc 1 . .
    C C3 0.5393(3) -0.11726(12) 1.0516(4) 0.0523(7) Uani d 1 . .
    H H3 0.5284 -0.1402 0.9609 0.063 Uiso calc 1 . .
    O O3 0.8460(2) -0.00808(8) 0.6787(2) 0.0546(5) Uani d 1 . .
    C C4 0.4692(3) -0.13626(13) 1.1794(4) 0.0587(8) Uani d 1 . .
    H H4 0.4108 -0.1723 1.1772 0.070 Uiso calc 1 . .
    O O4 1.2629(3) 0.28691(9) 0.7891(2) 0.0675(6) Uani d 1 . .
    C C5 0.4853(3) -0.10230(14) 1.3095(4) 0.0620(8) Uani d 1 . .
    H H5 0.4376 -0.1152 1.3973 0.074 Uiso calc 1 . .
    O O5 1.3629(3) 0.29415(9) 0.5092(3) 0.0723(7) Uani d 1 . .
    H H5A 1.3606 0.3205 0.5759 0.109 Uiso calc 1 . .
    C C6 0.5689(3) -0.05015(13) 1.3150(3) 0.0540(7) Uani d 1 . .
    H H6 0.5789 -0.0277 1.4064 0.065 Uiso calc 1 . .
    C C7 0.6394(3) -0.02989(11) 1.1873(3) 0.0421(6) Uani d 1 . .
    C C8 0.8029(3) 0.04333(11) 1.0694(3) 0.0394(6) Uani d 1 . .
    C C9 0.7893(3) 0.00803(10) 0.9302(3) 0.0370(5) Uani d 1 . .
    C C10 0.7290(4) 0.06001(14) 1.3261(3) 0.0635(8) Uani d 1 . .
    H H10A 0.6203 0.0733 1.3420 0.095 Uiso calc 1 . .
    H H10B 0.7974 0.0944 1.3128 0.095 Uiso calc 1 . .
    H H10C 0.7732 0.0372 1.4148 0.095 Uiso calc 1 . .
    C C11 0.8604(3) 0.02611(11) 0.7932(3) 0.0418(6) Uani d 1 . .
    C C12 0.9447(3) 0.08179(11) 0.7778(3) 0.0447(6) Uani d 1 . .
    H H12 0.9507 0.1094 0.8594 0.054 Uiso calc 1 . .
    C C13 1.0134(3) 0.09468(11) 0.6516(3) 0.0429(6) Uani d 1 . .
    H H13 1.0054 0.0654 0.5741 0.051 Uiso calc 1 . .
    C C14 1.0990(3) 0.14816(11) 0.6180(3) 0.0420(6) Uani d 1 . .
    C C15 1.1320(3) 0.19255(11) 0.7263(3) 0.0447(6) Uani d 1 . .
    H H15 1.0944 0.1890 0.8244 0.054 Uiso calc 1 . .
    C C16 1.2192(3) 0.24159(12) 0.6913(3) 0.0480(7) Uani d 1 . .
    C C17 1.2722(3) 0.24754(12) 0.5466(4) 0.0536(7) Uani d 1 . .
    C C18 1.2366(4) 0.20473(12) 0.4387(4) 0.0584(8) Uani d 1 . .
    H H18 1.2714 0.2090 0.3396 0.070 Uiso calc 1 . .
    C C19 1.1502(3) 0.15542(12) 0.4737(3) 0.0524(7) Uani d 1 . .
    H H19 1.1256 0.1261 0.3981 0.063 Uiso calc 1 . .
    C C20 1.2328(4) 0.28030(14) 0.9429(4) 0.0699(9) Uani d 1 . .
    H H20A 1.1166 0.2782 0.9499 0.105 Uiso calc 1 . .
    H H20B 1.2773 0.3141 1.0019 0.105 Uiso calc 1 . .
    H H20C 1.2834 0.2439 0.9839 0.105 Uiso calc 1 . .
_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
    C1 C2 . 1.439(4) ?
    C1 O2 . 1.307(3) ?
    C1 C9 . 1.392(3) ?
    N1 C7 . 1.387(3) ?
    N1 C8 . 1.384(3) ?
    N1 C10 . 1.462(3) ?
    O1 C8 . 1.235(3) ?
    C2 C3 . 1.396(4) ?
    C2 C7 . 1.395(4) ?
    O2 H2 . 0.8400 ?
    C3 H3 . 0.9500 ?
    C3 C4 . 1.386(4) ?
    O3 C11 . 1.269(3) ?
    C4 H4 . 0.9500 ?
    C4 C5 . 1.377(4) ?
    O4 C16 . 1.367(3) ?
    O4 C20 . 1.409(4) ?
    C5 H5 . 0.9500 ?
    C5 C6 . 1.372(4) ?
    O5 H5A . 0.8400 ?
    O5 C17 . 1.359(3) ?
    C6 H6 . 0.9500 ?
    C6 C7 . 1.396(4) ?
    C8 C9 . 1.459(3) ?
    C9 C11 . 1.454(3) ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    C11 C12 . 1.458(3) ?
    C12 H12 . 0.9500 ?
    C12 C13 . 1.331(4) ?
    C13 H13 . 0.9500 ?
    C13 C14 . 1.452(3) ?
    C14 C15 . 1.396(4) ?
    C14 C19 . 1.389(4) ?
    C15 H15 . 0.9500 ?
    C15 C16 . 1.380(4) ?
    C16 C17 . 1.395(4) ?
    C17 C18 . 1.371(4) ?
    C18 H18 . 0.9500 ?
    C18 C19 . 1.381(4) ?
    C19 H19 . 0.9500 ?
    C20 H20A . 0.9800 ?
    C20 H20B . 0.9800 ?
    C20 H20C . 0.9800 ?
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
    O2 C1 C2 . . 116.6(2) ?
    O2 C1 C9 . . 122.2(2) ?
    C9 C1 C2 . . 121.2(2) ?
    C7 N1 C10 . . 119.1(2) ?
    C8 N1 C7 . . 123.7(2) ?
    C8 N1 C10 . . 117.2(2) ?
    C3 C2 C1 . . 121.3(3) ?
    C7 C2 C1 . . 118.4(2) ?
    C7 C2 C3 . . 120.3(2) ?
    C1 O2 H2 . . 109.5 ?
    C2 C3 H3 . . 119.9 ?
    C4 C3 C2 . . 120.2(3) ?
    C4 C3 H3 . . 119.9 ?
    C3 C4 H4 . . 120.4 ?
    C5 C4 C3 . . 119.1(3) ?
    C5 C4 H4 . . 120.4 ?
    C16 O4 C20 . . 117.7(2) ?
    C4 C5 H5 . . 119.3 ?
    C6 C5 C4 . . 121.4(3) ?
    C6 C5 H5 . . 119.3 ?
    C17 O5 H5A . . 109.5 ?
    C5 C6 H6 . . 119.7 ?
    C5 C6 C7 . . 120.5(3) ?
    C7 C6 H6 . . 119.7 ?
    N1 C7 C2 . . 120.0(2) ?
    N1 C7 C6 . . 121.5(3) ?
    C2 C7 C6 . . 118.5(3) ?
    N1 C8 C9 . . 117.1(2) ?
    O1 C8 N1 . . 118.6(2) ?
    O1 C8 C9 . . 124.3(2) ?
    C1 C9 C8 . . 119.5(2) ?
    C1 C9 C11 . . 118.0(2) ?
    C11 C9 C8 . . 122.5(2) ?
    N1 C10 H10A . . 109.5 ?
    N1 C10 H10B . . 109.5 ?
    N1 C10 H10C . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    O3 C11 C9 . . 118.2(2) ?
    O3 C11 C12 . . 117.7(2) ?
    C9 C11 C12 . . 124.1(2) ?
    C11 C12 H12 . . 119.4 ?
    C13 C12 C11 . . 121.2(2) ?
    C13 C12 H12 . . 119.4 ?
    C12 C13 H13 . . 116.1 ?
    C12 C13 C14 . . 127.8(2) ?
    C14 C13 H13 . . 116.1 ?
    C15 C14 C13 . . 122.1(2) ?
    C19 C14 C13 . . 119.1(2) ?
    C19 C14 C15 . . 118.8(2) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 C14 . . 120.2(3) ?
    C16 C15 H15 . . 119.9 ?
    O4 C16 C15 . . 125.4(3) ?
    O4 C16 C17 . . 114.5(2) ?
    C15 C16 C17 . . 120.1(3) ?
    O5 C17 C16 . . 122.0(3) ?
    O5 C17 C18 . . 118.1(3) ?
    C18 C17 C16 . . 119.9(3) ?
    C17 C18 H18 . . 120.0 ?
    C17 C18 C19 . . 120.1(3) ?
    C19 C18 H18 . . 120.0 ?
    C14 C19 H19 . . 119.6 ?
    C18 C19 C14 . . 120.9(3) ?
    C18 C19 H19 . . 119.6 ?
    O4 C20 H20A . . 109.5 ?
    O4 C20 H20B . . 109.5 ?
    O4 C20 H20C . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 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 C2 C3 C4 . . . . 178.7(2) ?
    C1 C2 C7 N1 . . . . 1.1(3) ?
    C1 C2 C7 C6 . . . . -178.3(2) ?
    C1 C9 C11 O3 . . . . -3.2(3) ?
    C1 C9 C11 C12 . . . . 175.5(2) ?
    N1 C8 C9 C1 . . . . -1.9(3) ?
    N1 C8 C9 C11 . . . . 176.7(2) ?
    O1 C8 C9 C1 . . . . 177.2(2) ?
    O1 C8 C9 C11 . . . . -4.2(4) ?
    C2 C1 C9 C8 . . . . -0.1(3) ?
    C2 C1 C9 C11 . . . . -178.7(2) ?
    C2 C3 C4 C5 . . . . 0.4(4) ?
    O2 C1 C2 C3 . . . . 0.8(4) ?
    O2 C1 C2 C7 . . . . -179.0(2) ?
    O2 C1 C9 C8 . . . . 179.5(2) ?
    O2 C1 C9 C11 . . . . 0.8(4) ?
    C3 C2 C7 N1 . . . . -178.8(2) ?
    C3 C2 C7 C6 . . . . 1.9(4) ?
    C3 C4 C5 C6 . . . . 0.1(5) ?
    O3 C11 C12 C13 . . . . -4.3(4) ?
    C4 C5 C6 C7 . . . . 0.4(4) ?
    O4 C16 C17 O5 . . . . 1.5(4) ?
    O4 C16 C17 C18 . . . . 179.7(3) ?
    C5 C6 C7 N1 . . . . 179.3(2) ?
    C5 C6 C7 C2 . . . . -1.4(4) ?
    O5 C17 C18 C19 . . . . 177.4(3) ?
    C7 N1 C8 O1 . . . . -175.6(2) ?
    C7 N1 C8 C9 . . . . 3.6(3) ?
    C7 C2 C3 C4 . . . . -1.4(4) ?
    C8 N1 C7 C2 . . . . -3.3(4) ?
    C8 N1 C7 C6 . . . . 176.0(2) ?
    C8 C9 C11 O3 . . . . 178.2(2) ?
    C8 C9 C11 C12 . . . . -3.1(4) ?
    C9 C1 C2 C3 . . . . -179.7(2) ?
    C9 C1 C2 C7 . . . . 0.5(3) ?
    C9 C11 C12 C13 . . . . 177.0(2) ?
    C10 N1 C7 C2 . . . . 177.0(2) ?
    C10 N1 C7 C6 . . . . -3.7(4) ?
    C10 N1 C8 O1 . . . . 4.2(3) ?
    C10 N1 C8 C9 . . . . -176.6(2) ?
    C11 C12 C13 C14 . . . . 179.0(2) ?
    C12 C13 C14 C15 . . . . 5.8(4) ?
    C12 C13 C14 C19 . . . . -174.4(3) ?
    C13 C14 C15 C16 . . . . 177.5(2) ?
    C13 C14 C19 C18 . . . . -177.9(3) ?
    C14 C15 C16 O4 . . . . -178.0(2) ?
    C14 C15 C16 C17 . . . . 1.2(4) ?
    C15 C14 C19 C18 . . . . 2.0(4) ?
    C15 C16 C17 O5 . . . . -177.8(3) ?
    C15 C16 C17 C18 . . . . 0.4(4) ?
    C16 C17 C18 C19 . . . . -0.9(5) ?
    C17 C18 C19 C14 . . . . -0.4(5) ?
    C19 C14 C15 C16 . . . . -2.4(4) ?
    C20 O4 C16 C15 . . . . 7.6(4) ?
    C20 O4 C16 C17 . . . . -171.6(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
    O2 H2 O3 1_555 1_555 1_555 0.84 1.65 2.407(3) 148 y
    O5 H5A O1 1_555 1_555 4_665 0.84 2.05 2.730(3) 137 y
    C12 H12 O1 1_555 1_555 1_555 0.98 2.18 2.822(3) 124 y
    C10 H10C O3 1_555 1_555 1_556 0.98 2.56 3.523(3) 167 y
