##############################################################################
###                                                                        ###
###        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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-12-08
_journal_date_accepted     2010-12-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      1
_journal_page_first     o143
_journal_page_last     o143
_journal_paper_category     QO
_journal_coeditor_code     IS2641
_publ_contact_author_name     'Prof. Fun, Hoong-Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;
3-{(E)-[(4-Formylphenyl)iminiumyl]methyl}naphthalen-2-olate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Abeer  Mohamed  Farag' ?
;
      School of Chemical Sciences
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Siang Guan Teoh' ?
;
      School of Chemical Sciences
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Hasnah Osman' ?
;
      School of Chemical Sciences
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Madhukar Hemamalini' ?
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Hoong-Kun Fun'
;
      Thomson Reuters ResearcherID: A-3561-2009.
;
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3-{(E)-[(4-Formylphenyl)iminiumyl]methyl}naphthalen-2-olate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H13 N O2'
_chemical_formula_sum     'C18 H13 N O2'
_chemical_formula_iupac     'C18 H13 N O2'
_chemical_formula_weight     275.29
_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     7.3685(8)
_cell_length_b     12.7437(13)
_cell_length_c     14.4586(15)
_cell_angle_alpha     90.00
_cell_angle_beta     91.979(7)
_cell_angle_gamma     90.00
_cell_volume     1356.9(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2561
_cell_measurement_theta_min     3.19
_cell_measurement_theta_max     29.95
_cell_measurement_temperature     296(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.86
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.348
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     576
_exptl_absorpt_coefficient_mu     0.088
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.9277
_exptl_absorpt_correction_T_max     0.9938
_exptl_special_details     ?
_diffrn_ambient_temperature     296(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 APEXII CCD area-detector
;
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     .
_diffrn_reflns_number     11574
_diffrn_reflns_av_R_equivalents     0.0535
_diffrn_reflns_av_sigmaI/netI     0.0498
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_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 > 2sigma(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     2394
_reflns_number_gt     1416
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1172
_refine_ls_R_factor_gt     0.0641
_refine_ls_wR_factor_gt     0.1453
_refine_ls_wR_factor_ref     0.1710
_refine_ls_goodness_of_fit_ref     1.043
_refine_ls_restrained_S_all     1.043
_refine_ls_number_reflns     2394
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0799P)²+0.2440P] 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     0.000
_refine_diff_density_max     0.132
_refine_diff_density_min     -0.233
_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     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) 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_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.6211(3) -0.00216(15) 0.67024(13) 0.0694(7) Uani d . 1 . .
    O O2 0.9842(4) -0.31405(18) 0.16917(18) 0.0913(8) Uani d . 1 . .
    N N1 0.7418(3) -0.02531(16) 0.50829(17) 0.0496(6) Uani d . 1 . .
    C C1 0.6323(4) 0.0967(2) 0.65940(19) 0.0527(7) Uani d . 1 . .
    C C2 0.5864(4) 0.1658(2) 0.73351(19) 0.0578(8) Uani d . 1 . .
    H H2 0.5496 0.1373 0.7890 0.069 Uiso calc R 1 . .
    C C3 0.5952(4) 0.2702(2) 0.72465(19) 0.0563(8) Uani d . 1 . .
    H H3 0.5634 0.3119 0.7743 0.068 Uiso calc R 1 . .
    C C4 0.6515(4) 0.3201(2) 0.64209(19) 0.0503(7) Uani d . 1 . .
    C C5 0.6622(4) 0.4289(2) 0.6367(2) 0.0673(9) Uani d . 1 . .
    H H4 0.6302 0.4692 0.6872 0.081 Uiso calc R 1 . .
    C C6 0.7185(5) 0.4774(2) 0.5590(2) 0.0804(11) Uani d . 1 . .
    H H5 0.7255 0.5502 0.5564 0.096 Uiso calc R 1 . .
    C C7 0.7654(5) 0.4169(2) 0.4837(2) 0.0752(10) Uani d . 1 . .
    H H6 0.8034 0.4496 0.4302 0.090 Uiso calc R 1 . .
    C C8 0.7564(4) 0.3100(2) 0.4871(2) 0.0587(8) Uani d . 1 . .
    H H7 0.7884 0.2712 0.4356 0.070 Uiso calc R 1 . .
    C C9 0.7000(3) 0.25724(19) 0.56633(17) 0.0450(7) Uani d . 1 . .
    C C10 0.6907(3) 0.14332(19) 0.57427(17) 0.0448(7) Uani d . 1 . .
    C C11 0.7430(3) 0.07881(19) 0.50285(18) 0.0463(7) Uani d . 1 . .
    H H11A 0.7807 0.1098 0.4485 0.056 Uiso calc R 1 . .
    C C12 0.7929(3) -0.09668(18) 0.44023(18) 0.0440(7) Uani d . 1 . .
    C C13 0.7754(4) -0.20274(19) 0.46048(19) 0.0524(7) Uani d . 1 . .
    H H13A 0.7329 -0.2236 0.5175 0.063 Uiso calc R 1 . .
    C C14 0.8209(4) -0.2768(2) 0.39614(19) 0.0537(7) Uani d . 1 . .
    H H14A 0.8092 -0.3476 0.4104 0.064 Uiso calc R 1 . .
    C C15 0.8834(3) -0.24824(19) 0.31103(18) 0.0455(7) Uani d . 1 . .
    C C16 0.9013(4) -0.1417(2) 0.29133(19) 0.0534(7) Uani d . 1 . .
    H H16A 0.9443 -0.1212 0.2344 0.064 Uiso calc R 1 . .
    C C17 0.8566(4) -0.0671(2) 0.35455(18) 0.0513(7) Uani d . 1 . .
    H H17A 0.8688 0.0037 0.3403 0.062 Uiso calc R 1 . .
    C C18 0.9279(4) -0.3289(2) 0.2450(2) 0.0625(8) Uani d . 1 . .
    H H18A 0.9115 -0.3982 0.2629 0.075 Uiso calc R 1 . .
    H H1N1 0.698(4) -0.048(2) 0.570(2) 0.086(10) Uiso d . 1 . .
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
    O1 0.0902(17) 0.0565(13) 0.0634(14) 0.0048(11) 0.0285(12) 0.0080(10)
    O2 0.116(2) 0.0838(16) 0.0757(17) -0.0014(13) 0.0242(15) -0.0122(12)
    N1 0.0528(15) 0.0482(14) 0.0486(15) 0.0021(10) 0.0130(12) -0.0011(11)
    C1 0.0472(18) 0.0561(18) 0.0552(18) 0.0041(13) 0.0085(14) 0.0025(14)
    C2 0.0542(19) 0.074(2) 0.0461(17) -0.0002(15) 0.0125(14) -0.0011(14)
    C3 0.053(2) 0.065(2) 0.0511(18) 0.0029(14) 0.0072(15) -0.0126(14)
    C4 0.0432(17) 0.0557(17) 0.0520(17) 0.0027(12) 0.0037(14) -0.0088(13)
    C5 0.080(2) 0.0574(19) 0.065(2) 0.0052(15) 0.0082(18) -0.0145(15)
    C6 0.115(3) 0.0487(18) 0.078(2) 0.0010(17) 0.016(2) -0.0039(17)
    C7 0.104(3) 0.055(2) 0.068(2) 0.0024(17) 0.0191(19) 0.0091(16)
    C8 0.072(2) 0.0506(18) 0.0543(18) 0.0065(14) 0.0099(16) -0.0014(13)
    C9 0.0373(16) 0.0488(15) 0.0487(16) 0.0020(11) 0.0018(13) -0.0020(12)
    C10 0.0379(16) 0.0494(16) 0.0475(16) 0.0032(11) 0.0058(13) -0.0001(12)
    C11 0.0440(16) 0.0482(16) 0.0470(16) 0.0035(12) 0.0053(13) 0.0025(12)
    C12 0.0374(16) 0.0447(15) 0.0500(17) 0.0019(11) 0.0053(13) -0.0008(12)
    C13 0.0563(19) 0.0534(17) 0.0479(16) 0.0013(13) 0.0088(14) 0.0058(13)
    C14 0.0603(19) 0.0427(15) 0.0581(18) 0.0008(12) 0.0048(15) -0.0005(13)
    C15 0.0385(16) 0.0478(15) 0.0501(17) 0.0002(12) 0.0022(13) -0.0032(12)
    C16 0.0525(19) 0.0583(18) 0.0500(17) -0.0030(13) 0.0124(14) -0.0004(13)
    C17 0.0570(18) 0.0440(15) 0.0539(17) -0.0007(12) 0.0152(14) 0.0032(12)
    C18 0.071(2) 0.0581(18) 0.059(2) -0.0023(15) 0.0134(17) -0.0067(14)
_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 C1 . 1.272(3) ?
    O2 C18 . 1.201(3) ?
    N1 C11 . 1.329(3) ?
    N1 C12 . 1.401(3) ?
    N1 H1N1 . 1.00(3) ?
    C1 C2 . 1.437(4) ?
    C1 C10 . 1.446(3) ?
    C2 C3 . 1.338(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.427(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.390(4) ?
    C4 C9 . 1.413(3) ?
    C5 C6 . 1.359(4) ?
    C5 H4 . 0.9300 ?
    C6 C7 . 1.389(4) ?
    C6 H5 . 0.9300 ?
    C7 C8 . 1.364(4) ?
    C7 H6 . 0.9300 ?
    C8 C9 . 1.404(4) ?
    C8 H7 . 0.9300 ?
    C9 C10 . 1.458(3) ?
    C10 C11 . 1.385(3) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.390(3) ?
    C12 C17 . 1.392(3) ?
    C13 C14 . 1.374(4) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.378(4) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.394(3) ?
    C15 C18 . 1.448(4) ?
    C16 C17 . 1.367(3) ?
    C16 H16A . 0.9300 ?
    C17 H17A . 0.9300 ?
    C18 H18A . 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
    C11 N1 C12 . . 127.2(2) ?
    C11 N1 H1N1 . . 110.3(17) ?
    C12 N1 H1N1 . . 122.6(17) ?
    O1 C1 C2 . . 119.8(2) ?
    O1 C1 C10 . . 122.3(2) ?
    C2 C1 C10 . . 117.9(2) ?
    C3 C2 C1 . . 121.7(3) ?
    C3 C2 H2 . . 119.2 ?
    C1 C2 H2 . . 119.2 ?
    C2 C3 C4 . . 122.7(3) ?
    C2 C3 H3 . . 118.7 ?
    C4 C3 H3 . . 118.7 ?
    C5 C4 C9 . . 120.3(3) ?
    C5 C4 C3 . . 120.7(3) ?
    C9 C4 C3 . . 119.0(2) ?
    C6 C5 C4 . . 121.3(3) ?
    C6 C5 H4 . . 119.3 ?
    C4 C5 H4 . . 119.3 ?
    C5 C6 C7 . . 119.1(3) ?
    C5 C6 H5 . . 120.5 ?
    C7 C6 H5 . . 120.5 ?
    C8 C7 C6 . . 120.9(3) ?
    C8 C7 H6 . . 119.6 ?
    C6 C7 H6 . . 119.6 ?
    C7 C8 C9 . . 121.6(3) ?
    C7 C8 H7 . . 119.2 ?
    C9 C8 H7 . . 119.2 ?
    C8 C9 C4 . . 116.8(2) ?
    C8 C9 C10 . . 123.9(2) ?
    C4 C9 C10 . . 119.3(2) ?
    C11 C10 C1 . . 119.3(2) ?
    C11 C10 C9 . . 121.2(2) ?
    C1 C10 C9 . . 119.5(2) ?
    N1 C11 C10 . . 123.1(2) ?
    N1 C11 H11A . . 118.5 ?
    C10 C11 H11A . . 118.5 ?
    C13 C12 C17 . . 119.2(2) ?
    C13 C12 N1 . . 117.0(2) ?
    C17 C12 N1 . . 123.8(2) ?
    C14 C13 C12 . . 119.9(2) ?
    C14 C13 H13A . . 120.1 ?
    C12 C13 H13A . . 120.1 ?
    C13 C14 C15 . . 121.4(2) ?
    C13 C14 H14A . . 119.3 ?
    C15 C14 H14A . . 119.3 ?
    C14 C15 C16 . . 118.4(2) ?
    C14 C15 C18 . . 119.5(2) ?
    C16 C15 C18 . . 122.1(3) ?
    C17 C16 C15 . . 120.9(2) ?
    C17 C16 H16A . . 119.5 ?
    C15 C16 H16A . . 119.5 ?
    C16 C17 C12 . . 120.2(2) ?
    C16 C17 H17A . . 119.9 ?
    C12 C17 H17A . . 119.9 ?
    O2 C18 C15 . . 125.7(3) ?
    O2 C18 H18A . . 117.2 ?
    C15 C18 H18A . . 117.2 ?
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
    O1 C1 C2 C3 . . . . -179.6(3) ?
    C10 C1 C2 C3 . . . . 0.6(4) ?
    C1 C2 C3 C4 . . . . -0.4(4) ?
    C2 C3 C4 C5 . . . . -178.7(3) ?
    C2 C3 C4 C9 . . . . 0.0(4) ?
    C9 C4 C5 C6 . . . . 0.2(5) ?
    C3 C4 C5 C6 . . . . 178.9(3) ?
    C4 C5 C6 C7 . . . . 0.3(5) ?
    C5 C6 C7 C8 . . . . -0.3(5) ?
    C6 C7 C8 C9 . . . . -0.1(5) ?
    C7 C8 C9 C4 . . . . 0.6(4) ?
    C7 C8 C9 C10 . . . . -179.0(3) ?
    C5 C4 C9 C8 . . . . -0.6(4) ?
    C3 C4 C9 C8 . . . . -179.3(2) ?
    C5 C4 C9 C10 . . . . 178.9(2) ?
    C3 C4 C9 C10 . . . . 0.2(4) ?
    O1 C1 C10 C11 . . . . -2.4(4) ?
    C2 C1 C10 C11 . . . . 177.4(2) ?
    O1 C1 C10 C9 . . . . 179.8(2) ?
    C2 C1 C10 C9 . . . . -0.3(4) ?
    C8 C9 C10 C11 . . . . 1.7(4) ?
    C4 C9 C10 C11 . . . . -177.8(2) ?
    C8 C9 C10 C1 . . . . 179.4(3) ?
    C4 C9 C10 C1 . . . . -0.1(3) ?
    C12 N1 C11 C10 . . . . -179.6(2) ?
    C1 C10 C11 N1 . . . . 0.2(4) ?
    C9 C10 C11 N1 . . . . 177.9(2) ?
    C11 N1 C12 C13 . . . . -178.2(2) ?
    C11 N1 C12 C17 . . . . 0.8(4) ?
    C17 C12 C13 C14 . . . . 0.0(4) ?
    N1 C12 C13 C14 . . . . 179.1(2) ?
    C12 C13 C14 C15 . . . . -0.3(4) ?
    C13 C14 C15 C16 . . . . 0.5(4) ?
    C13 C14 C15 C18 . . . . -179.4(3) ?
    C14 C15 C16 C17 . . . . -0.5(4) ?
    C18 C15 C16 C17 . . . . 179.3(3) ?
    C15 C16 C17 C12 . . . . 0.3(4) ?
    C13 C12 C17 C16 . . . . 0.0(4) ?
    N1 C12 C17 C16 . . . . -179.1(2) ?
    C14 C15 C18 O2 . . . . -179.6(3) ?
    C16 C15 C18 O2 . . . . 0.5(5) ?
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 H1N1 O1 . 1.00(3) 1.68(3) 2.551(3) 143(2) yes
    C8 H7 O2 2_755 0.93 2.54 3.399(4) 153 yes
    C17 H17A O2 2_755 0.93 2.57 3.453(4) 159 yes
