##############################################################################
###                                                                        ###
###        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/  #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-10-23
_journal_date_accepted     2007-10-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     12
_journal_page_first     o4566
_journal_page_last     o4567
_journal_paper_category     QO
_journal_coeditor_code     SJ2389
_publ_contact_author_name     'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene
NH 03435-2001
USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     '603 358-2987'
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;\
(6Z)-3-Diethylamino-6-(3-hydroxyanilinomethylene)cyclohexa-2,4-dien-1-\
one
;
loop_
    _publ_author_name
    _publ_author_address
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene
NH 03435-2001
USA
;
    'Butcher, Ray J.'
;
Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Narayana, B.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574199
India
;
    'Swamy, M. T.'
;
Department of Chemistry
Sambhram Institute of Technology
Bangalore 560 098
India
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006
India
;
data_I
_chemical_name_systematic
;
(6Z)-3-Diethylamino-6-(3-hydroxyanilinomethylene)cyclohexa-2,4-dien-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H20 N2 O2'
_chemical_formula_sum     'C17 H20 N2 O2'
_chemical_formula_iupac     'C17 H20 N2 O2'
_chemical_formula_weight     284.35
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/a'
_symmetry_space_group_name_Hall     '-P 2yab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z'
_cell_length_a     7.4780(6)
_cell_length_b     15.822(2)
_cell_length_c     12.6372(13)
_cell_angle_alpha     90.00
_cell_angle_beta     94.149(9)
_cell_angle_gamma     90.00
_cell_volume     1491.3(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3116
_cell_measurement_theta_min     4.8041
_cell_measurement_theta_max     32.5001
_cell_measurement_temperature     296
_exptl_crystal_description     chunk
_exptl_crystal_colour     'pale yellow'
_exptl_crystal_size_max     0.55
_exptl_crystal_size_mid     0.43
_exptl_crystal_size_min     0.27
_exptl_crystal_density_diffrn     1.266
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     608
_exptl_absorpt_coefficient_mu     0.084
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_absorpt_correction_T_min     0.82658
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296
_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     'Oxford Diffraction Gemini'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     13075
_diffrn_reflns_av_R_equivalents     0.0582
_diffrn_reflns_av_sigmaI/netI     0.1104
_diffrn_reflns_theta_min     4.83
_diffrn_reflns_theta_max     32.60
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.888
_diffrn_measured_fraction_theta_full     0.984
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <2
_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     4836
_reflns_number_gt     1828
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.2058
_refine_ls_R_factor_gt     0.0826
_refine_ls_wR_factor_gt     0.2054
_refine_ls_wR_factor_ref     0.2699
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_restrained_S_all     1.019
_refine_ls_number_reflns     4836
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.1294P)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     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.373
_refine_diff_density_min     -0.191
_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     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_cell_refinement     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_computing_publication_material     'SHELXTL (Bruker, 2000)'
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 -0.7397(2) 0.07199(13) 1.24994(15) 0.0716(6) Uani d . 1 . .
    H H1B -0.7597 0.0388 1.2007 0.107 Uiso calc R 1 . .
    O O2 -0.17605(19) 0.04039(11) 0.89295(12) 0.0577(5) Uani d . 1 . .
    N N1 -0.1930(2) 0.10814(12) 1.07924(14) 0.0480(5) Uani d . 1 . .
    H H1A -0.2386 0.0746 1.0310 0.058 Uiso calc R 1 . .
    N N2 0.3053(3) 0.11735(17) 0.68516(17) 0.0750(7) Uani d . 1 . .
    C C1 -0.5685(3) 0.09987(15) 1.25042(18) 0.0511(6) Uani d . 1 . .
    C C2 -0.4974(3) 0.14220(17) 1.3390(2) 0.0617(7) Uani d . 1 . .
    H H2A -0.5665 0.1500 1.3965 0.074 Uiso calc R 1 . .
    C C3 -0.3255(3) 0.17289(19) 1.3430(2) 0.0713(8) Uani d . 1 . .
    H H3A -0.2794 0.2013 1.4034 0.086 Uiso calc R 1 . .
    C C4 -0.2198(3) 0.16219(19) 1.2589(2) 0.0655(7) Uani d . 1 . .
    H H4A -0.1033 0.1831 1.2620 0.079 Uiso calc R 1 . .
    C C5 -0.2913(3) 0.11953(14) 1.16938(17) 0.0451(5) Uani d . 1 . .
    C C6 -0.4639(3) 0.08804(14) 1.16547(17) 0.0474(6) Uani d . 1 . .
    H H6A -0.5101 0.0589 1.1057 0.057 Uiso calc R 1 . .
    C C7 -0.0377(3) 0.14383(15) 1.06111(18) 0.0496(6) Uani d . 1 . .
    H H7A 0.0181 0.1776 1.1139 0.060 Uiso calc R 1 . .
    C C8 0.0459(3) 0.13346(14) 0.96764(17) 0.0456(5) Uani d . 1 . .
    C C9 0.2103(3) 0.17529(17) 0.9547(2) 0.0616(7) Uani d . 1 A .
    H H9A 0.2616 0.2076 1.0104 0.074 Uiso calc R 1 . .
    C C10 0.2951(3) 0.16995(19) 0.8644(2) 0.0684(8) Uani d . 1 . .
    H H10A 0.4025 0.1987 0.8589 0.082 Uiso calc R 1 A .
    C C11 0.2219(3) 0.12066(16) 0.77704(18) 0.0533(6) Uani d . 1 A .
    C C12 0.0630(3) 0.07688(15) 0.78963(17) 0.0499(6) Uani d . 1 . .
    H H12A 0.0153 0.0433 0.7341 0.060 Uiso calc R 1 A .
    C C13 -0.0277(3) 0.08148(14) 0.88289(17) 0.0451(5) Uani d . 1 A .
    C C14A 0.4495(4) 0.1786(2) 0.6598(3) 0.0623(12) Uani d P 0.766(8) A 1
    H H14A 0.4271 0.1989 0.5876 0.075 Uiso calc PR 0.766(8) A 1
    H H14B 0.4483 0.2268 0.7072 0.075 Uiso calc PR 0.766(8) A 1
    C C15A 0.6271(5) 0.1367(4) 0.6718(4) 0.1014(19) Uani d P 0.766(8) A 1
    H H15A 0.7188 0.1767 0.6574 0.152 Uiso calc PR 0.766(8) A 1
    H H15B 0.6294 0.0905 0.6228 0.152 Uiso calc PR 0.766(8) A 1
    H H15C 0.6480 0.1159 0.7430 0.152 Uiso calc PR 0.766(8) A 1
    C C14B 0.5209(15) 0.1174(9) 0.6931(10) 0.0623(12) Uani d P 0.234(8) A 2
    H H14C 0.5708 0.1167 0.7661 0.075 Uiso calc PR 0.234(8) A 2
    H H14D 0.5689 0.0704 0.6548 0.075 Uiso calc PR 0.234(8) A 2
    C C15B 0.5501(19) 0.1965(12) 0.6427(15) 0.1014(19) Uani d P 0.234(8) A 2
    H H15D 0.6761 0.2040 0.6356 0.152 Uiso calc PR 0.234(8) A 2
    H H15E 0.5066 0.2415 0.6848 0.152 Uiso calc PR 0.234(8) A 2
    H H15F 0.4873 0.1971 0.5737 0.152 Uiso calc PR 0.234(8) A 2
    C C16 0.2402(3) 0.06431(19) 0.5966(2) 0.0686(8) Uani d . 1 A .
    H H16A 0.1915 0.0126 0.6240 0.082 Uiso calc R 1 . .
    H H16B 0.3401 0.0492 0.5556 0.082 Uiso calc R 1 . .
    C C17 0.0984(4) 0.1068(2) 0.5251(2) 0.0825(9) Uani d . 1 . .
    H H17A 0.0794 0.0752 0.4604 0.124 Uiso calc R 1 A .
    H H17B 0.1366 0.1631 0.5092 0.124 Uiso calc R 1 . .
    H H17C -0.0114 0.1094 0.5599 0.124 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 C1 . 1.353(3) ?
    O1 H1B . 0.8200 ?
    O2 C13 . 1.300(2) ?
    N1 C7 . 1.326(3) ?
    N1 C5 . 1.411(3) ?
    N1 H1A . 0.8600 ?
    N2 C11 . 1.358(3) ?
    N2 C16 . 1.454(3) ?
    N2 C14A . 1.502(4) ?
    N2 C14B . 1.609(11) ?
    C1 C2 . 1.378(3) ?
    C1 C6 . 1.386(3) ?
    C2 C3 . 1.372(3) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.381(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.390(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.382(3) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.386(3) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.416(3) ?
    C8 C13 . 1.429(3) ?
    C9 C10 . 1.347(3) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.428(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.394(3) ?
    C12 C13 . 1.404(3) ?
    C12 H12A . 0.9300 ?
    C14A C15A . 1.482(5) ?
    C14A H14A . 0.9700 ?
    C14A H14B . 0.9700 ?
    C15A H15A . 0.9600 ?
    C15A H15B . 0.9600 ?
    C15A H15C . 0.9600 ?
    C14B C15B . 1.43(2) ?
    C14B H14C . 0.9700 ?
    C14B H14D . 0.9700 ?
    C15B H15D . 0.9600 ?
    C15B H15E . 0.9600 ?
    C15B H15F . 0.9600 ?
    C16 C17 . 1.502(4) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 0.9600 ?
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
    C1 O1 H1B . . 109.5 ?
    C7 N1 C5 . . 126.78(19) ?
    C7 N1 H1A . . 116.6 ?
    C5 N1 H1A . . 116.6 ?
    C11 N2 C16 . . 122.10(19) ?
    C11 N2 C14A . . 122.6(2) ?
    C16 N2 C14A . . 114.5(2) ?
    C11 N2 C14B . . 117.8(5) ?
    C16 N2 C14B . . 109.1(5) ?
    O1 C1 C2 . . 118.1(2) ?
    O1 C1 C6 . . 122.6(2) ?
    C2 C1 C6 . . 119.3(2) ?
    C3 C2 C1 . . 120.5(2) ?
    C3 C2 H2A . . 119.7 ?
    C1 C2 H2A . . 119.7 ?
    C2 C3 C4 . . 121.0(2) ?
    C2 C3 H3A . . 119.5 ?
    C4 C3 H3A . . 119.5 ?
    C3 C4 C5 . . 118.6(2) ?
    C3 C4 H4A . . 120.7 ?
    C5 C4 H4A . . 120.7 ?
    C6 C5 C4 . . 120.49(19) ?
    C6 C5 N1 . . 117.71(18) ?
    C4 C5 N1 . . 121.78(19) ?
    C5 C6 C1 . . 120.1(2) ?
    C5 C6 H6A . . 119.9 ?
    C1 C6 H6A . . 119.9 ?
    N1 C7 C8 . . 123.5(2) ?
    N1 C7 H7A . . 118.3 ?
    C8 C7 H7A . . 118.3 ?
    C7 C8 C9 . . 119.5(2) ?
    C7 C8 C13 . . 122.26(19) ?
    C9 C8 C13 . . 118.24(19) ?
    C10 C9 C8 . . 122.3(2) ?
    C10 C9 H9A . . 118.9 ?
    C8 C9 H9A . . 118.9 ?
    C9 C10 C11 . . 120.7(2) ?
    C9 C10 H10A . . 119.6 ?
    C11 C10 H10A . . 119.6 ?
    N2 C11 C12 . . 121.7(2) ?
    N2 C11 C10 . . 120.52(19) ?
    C12 C11 C10 . . 117.7(2) ?
    C11 C12 C13 . . 122.5(2) ?
    C11 C12 H12A . . 118.7 ?
    C13 C12 H12A . . 118.7 ?
    O2 C13 C12 . . 121.6(2) ?
    O2 C13 C8 . . 120.00(19) ?
    C12 C13 C8 . . 118.40(18) ?
    C15A C14A N2 . . 109.9(3) ?
    C15A C14A H14A . . 109.7 ?
    N2 C14A H14A . . 109.7 ?
    C15A C14A H14B . . 109.7 ?
    N2 C14A H14B . . 109.7 ?
    H14A C14A H14B . . 108.2 ?
    C15B C14B N2 . . 99.1(10) ?
    C15B C14B H14C . . 112.0 ?
    N2 C14B H14C . . 112.0 ?
    C15B C14B H14D . . 112.0 ?
    N2 C14B H14D . . 112.0 ?
    H14C C14B H14D . . 109.6 ?
    C14B C15B H15D . . 109.5 ?
    C14B C15B H15E . . 109.5 ?
    H15D C15B H15E . . 109.5 ?
    C14B C15B H15F . . 109.5 ?
    H15D C15B H15F . . 109.5 ?
    H15E C15B H15F . . 109.5 ?
    N2 C16 C17 . . 112.8(2) ?
    N2 C16 H16A . . 109.0 ?
    C17 C16 H16A . . 109.0 ?
    N2 C16 H16B . . 109.0 ?
    C17 C16 H16B . . 109.0 ?
    H16A C16 H16B . . 107.8 ?
    C16 C17 H17A . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C16 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 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
    O1 C1 C2 C3 . . . . -179.0(2) ?
    C6 C1 C2 C3 . . . . 0.4(4) ?
    C1 C2 C3 C4 . . . . 0.0(4) ?
    C2 C3 C4 C5 . . . . 0.0(4) ?
    C3 C4 C5 C6 . . . . -0.5(4) ?
    C3 C4 C5 N1 . . . . 178.3(2) ?
    C7 N1 C5 C6 . . . . 169.4(2) ?
    C7 N1 C5 C4 . . . . -9.5(4) ?
    C4 C5 C6 C1 . . . . 1.0(4) ?
    N1 C5 C6 C1 . . . . -177.9(2) ?
    O1 C1 C6 C5 . . . . 178.5(2) ?
    C2 C1 C6 C5 . . . . -0.9(4) ?
    C5 N1 C7 C8 . . . . -176.0(2) ?
    N1 C7 C8 C9 . . . . 178.9(2) ?
    N1 C7 C8 C13 . . . . -1.3(3) ?
    C7 C8 C9 C10 . . . . -177.8(3) ?
    C13 C8 C9 C10 . . . . 2.4(4) ?
    C8 C9 C10 C11 . . . . -0.4(4) ?
    C16 N2 C11 C12 . . . . -3.6(4) ?
    C14A N2 C11 C12 . . . . 165.2(3) ?
    C14B N2 C11 C12 . . . . -143.7(6) ?
    C16 N2 C11 C10 . . . . 176.6(2) ?
    C14A N2 C11 C10 . . . . -14.6(4) ?
    C14B N2 C11 C10 . . . . 36.5(7) ?
    C9 C10 C11 N2 . . . . 178.2(3) ?
    C9 C10 C11 C12 . . . . -1.6(4) ?
    N2 C11 C12 C13 . . . . -178.1(2) ?
    C10 C11 C12 C13 . . . . 1.6(4) ?
    C11 C12 C13 O2 . . . . 179.8(2) ?
    C11 C12 C13 C8 . . . . 0.3(3) ?
    C7 C8 C13 O2 . . . . -1.6(3) ?
    C9 C8 C13 O2 . . . . 178.3(2) ?
    C7 C8 C13 C12 . . . . 177.9(2) ?
    C9 C8 C13 C12 . . . . -2.3(3) ?
    C11 N2 C14A C15A . . . . 105.3(4) ?
    C16 N2 C14A C15A . . . . -85.1(4) ?
    C14B N2 C14A C15A . . . . 7.5(7) ?
    C11 N2 C14B C15B . . . . -115.0(10) ?
    C16 N2 C14B C15B . . . . 100.1(10) ?
    C14A N2 C14B C15B . . . . -5.7(8) ?
    C11 N2 C16 C17 . . . . 85.9(3) ?
    C14A N2 C16 C17 . . . . -83.8(3) ?
    C14B N2 C16 C17 . . . . -131.0(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
    O1 H1B O2 3_457 0.82 1.77 2.580(2) 171.6
    N1 H1A O2 1 0.86 1.92 2.598(2) 135.1
    C15A H15C O2 1_655 0.96 2.53 3.422(5) 154.8
