##############################################################################
###                                                                        ###
###        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     2006-05-22
_journal_date_accepted     2006-05-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     o2580
_journal_page_last     o2581
_journal_paper_category     EO
_journal_coeditor_code     WN2032
_publ_contact_author_name     'Zhu, Hai-liang'
_publ_contact_author_address
; Institute of Functional Biomolecules,
  State Key Laboratory of Pharmaceutical Biotechnology,
  Nanjing University,
  Nanjing 210093,
  People's Republic of China
;
_publ_contact_author_email     hailiang_zhu@163.com
_publ_contact_author_fax     '86 25 8359 2085'
_publ_contact_author_phone     '86 25 8359 3201'
_publ_section_title
;
3-Hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Qiu, Xiao-Yang' .
;
  Department of Chemistry
  Fuyang Normal College
  Fuyang Anhui 236041
  People's Republic of China
;
    'Fang, Xiao-Niu' .
;
  College of Chemistry & Chemical Engineering
  JiangXi Province Key Laboratory of Coordination Chemistry
  JingGangShan University 343009
  Ji'an JiangXi
  People's Republic of China
;
    'Liu, Wei-Sheng' .
; Department of Chemistry
  Lanzhou University,
  Lanzhou 730000, People's Republic of China
;
    'Zhu, Hai-Liang' .
; Institute of Functional Biomolecules,
State Key Laboratory of Pharmaceutical Biotechnology,
Nanjing University, Nanjing 210093,
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H15 N O5'
_chemical_formula_sum     'C16 H15 N O5'
_chemical_formula_iupac     'C16 H15 N O5'
_chemical_formula_weight     301.29
_chemical_melting_point     ?
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     13.5530(3)
_cell_length_b     7.3761(2)
_cell_length_c     14.5524(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.1720(10)
_cell_angle_gamma     90.00
_cell_volume     1454.77(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2386
_cell_measurement_theta_min     4.2
_cell_measurement_theta_max     26
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.36
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.376
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     632
_exptl_absorpt_coefficient_mu     0.103
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.982
_exptl_absorpt_correction_T_max     0.991
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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 APEX area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7701
_diffrn_reflns_av_R_equivalents     0.0288
_diffrn_reflns_av_sigmaI/netI     0.0329
_diffrn_reflns_theta_min     2.05
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     8
_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     2834
_reflns_number_gt     1973
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0705
_refine_ls_R_factor_gt     0.0450
_refine_ls_wR_factor_gt     0.1100
_refine_ls_wR_factor_ref     0.1253
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_restrained_S_all     1.033
_refine_ls_number_reflns     2834
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0555P)²+0.3026P] 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     0.307
_refine_diff_density_min     -0.352
_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'
    '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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_computing_publication_material     SHELXTL
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
    C C1 0.60711(14) 0.9933(3) 0.64517(12) 0.0396(4) Uani d . 1 . .
    N N1 0.63096(16) 0.6935(3) 0.57010(13) 0.0593(5) Uani d . 1 . .
    O O1 0.72580(10) 1.10953(19) 0.75585(9) 0.0523(4) Uani d . 1 . .
    H H1 0.6729 1.1077 0.7830 0.078 Uiso calc R 1 . .
    O O2 0.88709(11) 1.3570(2) 0.64233(10) 0.0585(4) Uani d . 1 . .
    C C2 0.56700(15) 0.8400(3) 0.60321(13) 0.0446(5) Uani d . 1 . .
    O O3 1.18826(11) 0.7113(2) 0.64686(11) 0.0679(5) Uani d . 1 . .
    C C3 0.46657(16) 0.8171(3) 0.58804(14) 0.0567(6) Uani d . 1 . .
    H H3 0.4427 0.7110 0.5616 0.068 Uiso calc R 1 . .
    O O4 0.71151(13) 0.7334(2) 0.53921(12) 0.0728(5) Uani d . 1 . .
    C C4 0.40326(16) 0.9532(4) 0.61267(14) 0.0629(7) Uani d . 1 . .
    H H4 0.3358 0.9405 0.6027 0.075 Uiso calc R 1 . .
    O O5 0.59935(16) 0.5390(2) 0.57216(16) 0.0998(7) Uani d . 1 . .
    C C5 0.43996(16) 1.1093(4) 0.65226(14) 0.0609(6) Uani d . 1 . .
    H H5 0.3971 1.2028 0.6678 0.073 Uiso calc R 1 . .
    C C6 0.53978(15) 1.1277(3) 0.66901(14) 0.0504(5) Uani d . 1 . .
    H H6 0.5627 1.2330 0.6970 0.060 Uiso calc R 1 . .
    C C7 0.71519(14) 1.0207(3) 0.66881(12) 0.0413(5) Uani d . 1 . .
    H H7 0.7490(13) 0.899(3) 0.6722(12) 0.039(5) Uiso d . 1 . .
    C C8 0.76533(14) 1.1426(3) 0.59888(13) 0.0459(5) Uani d . 1 . .
    H H8A 0.7679 1.0800 0.5403 0.055 Uiso calc R 1 . .
    H H8B 0.7258 1.2510 0.5905 0.055 Uiso calc R 1 . .
    C C9 0.86859(14) 1.1973(3) 0.62638(13) 0.0445(5) Uani d . 1 . .
    C C10 0.94819(14) 1.0600(3) 0.63254(12) 0.0421(5) Uani d . 1 . .
    C C11 0.94148(15) 0.8886(3) 0.59397(13) 0.0480(5) Uani d . 1 . .
    H H11 0.8830 0.8539 0.5653 0.058 Uiso calc R 1 . .
    C C12 1.01952(15) 0.7675(3) 0.59700(14) 0.0507(5) Uani d . 1 . .
    H H12 1.0135 0.6531 0.5708 0.061 Uiso calc R 1 . .
    C C13 1.10631(15) 0.8187(3) 0.63936(14) 0.0499(5) Uani d . 1 . .
    C C14 1.11438(16) 0.9887(3) 0.67951(15) 0.0562(6) Uani d . 1 . .
    H H14 1.1727 1.0225 0.7087 0.067 Uiso calc R 1 . .
    C C15 1.03643(15) 1.1067(3) 0.67617(14) 0.0515(5) Uani d . 1 . .
    H H15 1.0424 1.2202 0.7035 0.062 Uiso calc R 1 . .
    C C16 1.1852(2) 0.5357(4) 0.6071(2) 0.0834(8) Uani d . 1 . .
    H H16A 1.1343 0.4656 0.6359 0.125 Uiso calc R 1 . .
    H H16B 1.2477 0.4768 0.6159 0.125 Uiso calc R 1 . .
    H H16C 1.1716 0.5458 0.5425 0.125 Uiso calc R 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
    C1 0.0465(11) 0.0390(11) 0.0333(9) -0.0001(9) -0.0003(8) 0.0024(8)
    N1 0.0724(13) 0.0397(11) 0.0656(12) -0.0002(10) -0.0198(10) -0.0120(9)
    O1 0.0587(9) 0.0532(9) 0.0451(7) -0.0137(7) -0.0004(6) -0.0064(7)
    O2 0.0627(9) 0.0398(9) 0.0730(10) -0.0043(7) 0.0092(7) -0.0073(8)
    C2 0.0541(12) 0.0391(11) 0.0405(10) -0.0041(10) -0.0035(8) 0.0020(9)
    O3 0.0552(9) 0.0658(11) 0.0829(11) 0.0118(8) 0.0066(8) -0.0008(9)
    C3 0.0577(13) 0.0614(15) 0.0510(12) -0.0175(12) -0.0077(10) -0.0018(11)
    O4 0.0696(11) 0.0653(12) 0.0834(12) 0.0074(9) 0.0016(9) -0.0260(9)
    C4 0.0462(12) 0.093(2) 0.0494(12) -0.0068(13) -0.0023(10) -0.0012(13)
    O5 0.1097(16) 0.0382(11) 0.1512(19) -0.0067(10) -0.0300(13) -0.0145(11)
    C5 0.0550(13) 0.0783(17) 0.0493(12) 0.0150(13) 0.0024(10) -0.0076(12)
    C6 0.0554(13) 0.0493(13) 0.0465(11) 0.0036(11) -0.0007(9) -0.0070(10)
    C7 0.0469(11) 0.0343(11) 0.0428(10) -0.0019(9) -0.0036(8) -0.0014(9)
    C8 0.0503(11) 0.0423(12) 0.0449(10) 0.0013(9) 0.0002(9) 0.0052(9)
    C9 0.0518(12) 0.0425(12) 0.0391(10) -0.0045(10) 0.0080(8) -0.0008(9)
    C10 0.0452(11) 0.0414(11) 0.0398(10) -0.0042(9) 0.0065(8) -0.0016(9)
    C11 0.0460(11) 0.0479(13) 0.0502(11) -0.0055(10) 0.0023(9) -0.0058(10)
    C12 0.0549(12) 0.0407(12) 0.0567(12) -0.0017(10) 0.0103(10) -0.0076(10)
    C13 0.0451(12) 0.0543(13) 0.0504(11) 0.0037(10) 0.0103(9) 0.0051(10)
    C14 0.0450(12) 0.0618(15) 0.0619(13) -0.0045(11) -0.0020(10) -0.0057(12)
    C15 0.0554(13) 0.0460(12) 0.0531(12) -0.0079(11) 0.0043(9) -0.0082(10)
    C16 0.095(2) 0.0658(18) 0.0898(19) 0.0295(16) 0.0098(15) 0.0007(16)
_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
    C1 C6 . 1.392(3) ?
    C1 C2 . 1.395(3) ?
    C1 C7 . 1.517(3) ?
    N1 O4 . 1.218(2) ?
    N1 O5 . 1.218(2) ?
    N1 C2 . 1.467(3) ?
    O1 C7 . 1.433(2) ?
    O1 H1 . 0.8200 ?
    O2 C9 . 1.227(2) ?
    C2 C3 . 1.388(3) ?
    O3 C13 . 1.368(2) ?
    O3 C16 . 1.420(3) ?
    C3 C4 . 1.369(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.379(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.381(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.520(3) ?
    C7 H7 . 1.009(19) ?
    C8 C9 . 1.509(3) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.482(3) ?
    C10 C11 . 1.386(3) ?
    C10 C15 . 1.396(3) ?
    C11 C12 . 1.385(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.379(3) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.388(3) ?
    C14 C15 . 1.370(3) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 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
    C6 C1 C2 . . 115.57(18) ?
    C6 C1 C7 . . 118.80(18) ?
    C2 C1 C7 . . 125.60(18) ?
    O4 N1 O5 . . 123.4(2) ?
    O4 N1 C2 . . 118.32(19) ?
    O5 N1 C2 . . 118.2(2) ?
    C7 O1 H1 . . 109.5 ?
    C3 C2 C1 . . 123.3(2) ?
    C3 C2 N1 . . 115.99(19) ?
    C1 C2 N1 . . 120.72(18) ?
    C13 O3 C16 . . 118.2(2) ?
    C4 C3 C2 . . 119.0(2) ?
    C4 C3 H3 . . 120.5 ?
    C2 C3 H3 . . 120.5 ?
    C3 C4 C5 . . 119.7(2) ?
    C3 C4 H4 . . 120.1 ?
    C5 C4 H4 . . 120.1 ?
    C4 C5 C6 . . 120.5(2) ?
    C4 C5 H5 . . 119.7 ?
    C6 C5 H5 . . 119.7 ?
    C5 C6 C1 . . 121.9(2) ?
    C5 C6 H6 . . 119.1 ?
    C1 C6 H6 . . 119.1 ?
    O1 C7 C1 . . 110.83(15) ?
    O1 C7 C8 . . 106.10(15) ?
    C1 C7 C8 . . 111.12(15) ?
    O1 C7 H7 . . 108.6(10) ?
    C1 C7 H7 . . 109.4(10) ?
    C8 C7 H7 . . 110.8(10) ?
    C9 C8 C7 . . 113.37(16) ?
    C9 C8 H8A . . 108.9 ?
    C7 C8 H8A . . 108.9 ?
    C9 C8 H8B . . 108.9 ?
    C7 C8 H8B . . 108.9 ?
    H8A C8 H8B . . 107.7 ?
    O2 C9 C10 . . 119.77(18) ?
    O2 C9 C8 . . 119.72(19) ?
    C10 C9 C8 . . 120.50(18) ?
    C11 C10 C15 . . 117.68(19) ?
    C11 C10 C9 . . 123.50(18) ?
    C15 C10 C9 . . 118.77(18) ?
    C12 C11 C10 . . 121.73(19) ?
    C12 C11 H11 . . 119.1 ?
    C10 C11 H11 . . 119.1 ?
    C13 C12 C11 . . 119.2(2) ?
    C13 C12 H12 . . 120.4 ?
    C11 C12 H12 . . 120.4 ?
    O3 C13 C12 . . 124.6(2) ?
    O3 C13 C14 . . 115.25(19) ?
    C12 C13 C14 . . 120.1(2) ?
    C15 C14 C13 . . 120.0(2) ?
    C15 C14 H14 . . 120.0 ?
    C13 C14 H14 . . 120.0 ?
    C14 C15 C10 . . 121.3(2) ?
    C14 C15 H15 . . 119.4 ?
    C10 C15 H15 . . 119.4 ?
    O3 C16 H16A . . 109.5 ?
    O3 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    O3 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 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
    C6 C1 C2 C3 . . . . -2.0(3) ?
    C7 C1 C2 C3 . . . . 176.00(18) ?
    C6 C1 C2 N1 . . . . 176.47(17) ?
    C7 C1 C2 N1 . . . . -5.6(3) ?
    O4 N1 C2 C3 . . . . 144.2(2) ?
    O5 N1 C2 C3 . . . . -33.4(3) ?
    O4 N1 C2 C1 . . . . -34.3(3) ?
    O5 N1 C2 C1 . . . . 148.1(2) ?
    C1 C2 C3 C4 . . . . 2.1(3) ?
    N1 C2 C3 C4 . . . . -176.44(19) ?
    C2 C3 C4 C5 . . . . -0.3(3) ?
    C3 C4 C5 C6 . . . . -1.4(3) ?
    C4 C5 C6 C1 . . . . 1.4(3) ?
    C2 C1 C6 C5 . . . . 0.2(3) ?
    C7 C1 C6 C5 . . . . -177.90(18) ?
    C6 C1 C7 O1 . . . . 37.1(2) ?
    C2 C1 C7 O1 . . . . -140.78(18) ?
    C6 C1 C7 C8 . . . . -80.6(2) ?
    C2 C1 C7 C8 . . . . 101.5(2) ?
    O1 C7 C8 C9 . . . . 50.8(2) ?
    C1 C7 C8 C9 . . . . 171.37(16) ?
    C7 C8 C9 O2 . . . . -115.0(2) ?
    C7 C8 C9 C10 . . . . 66.2(2) ?
    O2 C9 C10 C11 . . . . -162.89(19) ?
    C8 C9 C10 C11 . . . . 15.9(3) ?
    O2 C9 C10 C15 . . . . 14.5(3) ?
    C8 C9 C10 C15 . . . . -166.69(17) ?
    C15 C10 C11 C12 . . . . -0.9(3) ?
    C9 C10 C11 C12 . . . . 176.49(18) ?
    C10 C11 C12 C13 . . . . -0.1(3) ?
    C16 O3 C13 C12 . . . . 1.2(3) ?
    C16 O3 C13 C14 . . . . -179.8(2) ?
    C11 C12 C13 O3 . . . . 179.88(19) ?
    C11 C12 C13 C14 . . . . 0.9(3) ?
    O3 C13 C14 C15 . . . . -179.80(19) ?
    C12 C13 C14 C15 . . . . -0.7(3) ?
    C13 C14 C15 C10 . . . . -0.3(3) ?
    C11 C10 C15 C14 . . . . 1.1(3) ?
    C9 C10 C15 C14 . . . . -176.43(19) ?
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 H1 O2 2_646 0.82 2.29 2.832(2) 124
