##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-02-11
_journal_date_accepted     2007-04-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     o2686
_journal_page_last     o2687
_journal_paper_category     EO
_journal_coeditor_code     RZ2121
_publ_contact_author_name     'Gui-Fa Su'
_publ_contact_author_address
;
      College of Chemistry and Chemical Engineering
      Guangxi Normal University
      Guilin 541004
      P. R. China
;
_publ_contact_author_email     edward_su75@163.com
_publ_contact_author_fax     '86 773 5845973'
_publ_contact_author_phone     '86 773 5837207'
_publ_section_title
;
1-Benzamido-2-(2-furyl)-3-phenylcyclopropanecarboxylic acid
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wan-Yun Huang' ?
;
      College of Chemistry and Chemical Engineering
      Guangxi Normal University
      Guilin 541004
      People's Republic of China
;
    'Gui-Fa Su' ?
;
      College of Chemistry and Chemical Engineering
      Guangxi Normal University
      Guilin 541004
      People's Republic of China
;
    'Cheng-Xue Pan' ?
;
      College of Chemistry and Chemical Engineering
      Guangxi Normal University
      Guilin 541004
      People's Republic of China
;
    'Jiang-Ke Qin' ?
;
      College of Chemistry and Chemical Engineering
      Guangxi Normal University
      Guilin 541004
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
1-Benzamido-2-(2-furyl)-3-phenylcyclopropanecarboxylic acid
;
_chemical_name_common     ?
_chemical_formula_moiety     'C21 H17 N O4'
_chemical_formula_sum     'C21 H17 N O4'
_chemical_formula_iupac     'C21 H17 N O4'
_chemical_formula_weight     347.36
_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     9.134(2)
_cell_length_b     10.641(3)
_cell_length_c     17.696(5)
_cell_angle_alpha     90.00
_cell_angle_beta     98.04(2)
_cell_angle_gamma     90.00
_cell_volume     1703.1(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     36
_cell_measurement_theta_min     2.32
_cell_measurement_theta_max     13.05
_cell_measurement_temperature     284(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.58
_exptl_crystal_size_mid     0.46
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.355
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     728
_exptl_absorpt_coefficient_mu     0.094
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     284(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens P4'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4308
_diffrn_reflns_av_R_equivalents     0.0174
_diffrn_reflns_av_sigmaI/netI     0.0730
_diffrn_reflns_theta_min     2.24
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     22
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.31
_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     3716
_reflns_number_gt     1987
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0959
_refine_ls_R_factor_gt     0.0471
_refine_ls_wR_factor_gt     0.0779
_refine_ls_wR_factor_ref     0.0848
_refine_ls_goodness_of_fit_ref     0.991
_refine_ls_restrained_S_all     0.991
_refine_ls_number_reflns     3716
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0216P)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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.220
_refine_diff_density_min     -0.188
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef     0.0074(6)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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     'XSCANS (Siemens, 1994)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'SHELXTL (Siemens, 1994)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL'
_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
    O O1 0.12980(14) 0.18381(12) 0.74206(7) 0.0406(4) Uani d . 1 . .
    O O2 0.61743(15) 0.49091(12) 0.69260(7) 0.0379(4) Uani d . 1 . .
    O O3 0.65878(16) 0.15595(13) 0.81600(7) 0.0421(4) Uani d . 1 . .
    O O4 0.63647(16) 0.17160(14) 0.68908(8) 0.0519(4) Uani d . 1 . .
    N N1 0.42613(18) 0.35769(16) 0.68463(9) 0.0325(4) Uani d . 1 . .
    C C1 0.4666(2) 0.6395(2) 0.57247(12) 0.0498(6) Uani d . 1 . .
    H H1 0.5505 0.6738 0.6009 0.060 Uiso calc R 1 . .
    C C2 0.3937(3) 0.7053(2) 0.51076(14) 0.0678(8) Uani d . 1 . .
    H H2 0.4280 0.7842 0.4990 0.081 Uiso calc R 1 . .
    C C3 0.2731(3) 0.6563(3) 0.46736(13) 0.0574(7) Uani d . 1 . .
    H H3 0.2260 0.7007 0.4257 0.069 Uiso calc R 1 . .
    C C4 0.2216(3) 0.5421(3) 0.48508(13) 0.0675(8) Uani d . 1 . .
    H H4 0.1387 0.5081 0.4557 0.081 Uiso calc R 1 . .
    C C5 0.2928(3) 0.4763(2) 0.54695(12) 0.0615(7) Uani d . 1 . .
    H H5 0.2570 0.3979 0.5587 0.074 Uiso calc R 1 . .
    C C6 0.4160(2) 0.52463(18) 0.59176(10) 0.0319(5) Uani d . 1 . .
    C C7 0.4962(2) 0.45752(18) 0.65923(10) 0.0299(5) Uani d . 1 . .
    C C8 0.4802(2) 0.29543(17) 0.75480(10) 0.0296(5) Uani d . 1 . .
    C C9 0.36108(19) 0.26244(18) 0.80545(10) 0.0316(5) Uani d . 1 . .
    H H9 0.3813 0.1870 0.8370 0.038 Uiso calc R 1 . .
    C C10 0.4629(2) 0.36961(18) 0.82647(10) 0.0315(5) Uani d . 1 . .
    H H10 0.4144 0.4508 0.8146 0.038 Uiso calc R 1 . .
    C C11 0.5997(2) 0.20313(18) 0.74898(12) 0.0328(5) Uani d . 1 . .
    C C12 0.2048(2) 0.28434(19) 0.77655(11) 0.0328(5) Uani d . 1 . .
    C C13 0.1147(2) 0.3833(2) 0.77355(13) 0.0558(7) Uani d . 1 . .
    H H13 0.1393 0.4633 0.7924 0.067 Uiso calc R 1 . .
    C C14 -0.0264(2) 0.3440(2) 0.73621(13) 0.0521(6) Uani d . 1 . .
    H H14 -0.1116 0.3926 0.7264 0.063 Uiso calc R 1 . .
    C C15 -0.0115(2) 0.2245(2) 0.71838(12) 0.0444(6) Uani d . 1 . .
    H H15 -0.0867 0.1748 0.6932 0.053 Uiso calc R 1 . .
    C C16 0.5729(2) 0.37547(18) 0.89739(11) 0.0326(5) Uani d . 1 . .
    C C17 0.5379(2) 0.3344(2) 0.96626(12) 0.0494(6) Uani d . 1 . .
    H H17 0.4471 0.2962 0.9686 0.059 Uiso calc R 1 . .
    C C18 0.6378(3) 0.3499(2) 1.03234(13) 0.0633(8) Uani d . 1 . .
    H H18 0.6131 0.3225 1.0789 0.076 Uiso calc R 1 . .
    C C19 0.7717(3) 0.4049(3) 1.02947(14) 0.0687(8) Uani d . 1 . .
    H H19 0.8389 0.4142 1.0737 0.082 Uiso calc R 1 . .
    C C20 0.8062(3) 0.4465(2) 0.96078(14) 0.0638(8) Uani d . 1 . .
    H H20 0.8970 0.4847 0.9585 0.077 Uiso calc R 1 . .
    C C21 0.7076(2) 0.4320(2) 0.89531(12) 0.0449(6) Uani d . 1 . .
    H H21 0.7323 0.4607 0.8491 0.054 Uiso calc R 1 . .
    H H3O 0.741(3) 0.097(2) 0.8087(12) 0.080(8) Uiso d . 1 . .
    H H101 0.337(2) 0.3400(19) 0.6641(11) 0.055(7) Uiso d . 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 C12 . 1.367(2) ?
    O1 C15 . 1.370(2) ?
    O2 C7 . 1.232(2) ?
    O3 C11 . 1.331(2) ?
    O3 H3O . 1.00(2) ?
    O4 C11 . 1.203(2) ?
    N1 C7 . 1.349(2) ?
    N1 C8 . 1.433(2) ?
    N1 H101 . 0.866(19) ?
    C1 C6 . 1.367(3) ?
    C1 C2 . 1.387(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.356(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.355(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.383(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.382(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.492(3) ?
    C8 C11 . 1.483(3) ?
    C8 C10 . 1.521(2) ?
    C8 C9 . 1.544(2) ?
    C9 C12 . 1.466(2) ?
    C9 C10 . 1.485(2) ?
    C9 H9 . 0.9800 ?
    C10 C16 . 1.496(2) ?
    C10 H10 . 0.9800 ?
    C12 C13 . 1.333(3) ?
    C13 C14 . 1.426(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.322(3) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.374(3) ?
    C16 C21 . 1.374(3) ?
    C17 C18 . 1.388(3) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.363(3) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.371(3) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.373(3) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 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
    C12 O1 C15 . . 106.33(16) ?
    C11 O3 H3O . . 109.8(12) ?
    C7 N1 C8 . . 122.06(16) ?
    C7 N1 H101 . . 119.6(14) ?
    C8 N1 H101 . . 117.0(14) ?
    C6 C1 C2 . . 120.4(2) ?
    C6 C1 H1 . . 119.8 ?
    C2 C1 H1 . . 119.8 ?
    C3 C2 C1 . . 121.0(2) ?
    C3 C2 H2 . . 119.5 ?
    C1 C2 H2 . . 119.5 ?
    C4 C3 C2 . . 119.6(2) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    C3 C4 C5 . . 119.8(2) ?
    C3 C4 H4 . . 120.1 ?
    C5 C4 H4 . . 120.1 ?
    C6 C5 C4 . . 121.4(2) ?
    C6 C5 H5 . . 119.3 ?
    C4 C5 H5 . . 119.3 ?
    C1 C6 C5 . . 117.80(19) ?
    C1 C6 C7 . . 118.84(18) ?
    C5 C6 C7 . . 123.36(19) ?
    O2 C7 N1 . . 120.24(17) ?
    O2 C7 C6 . . 123.58(18) ?
    N1 C7 C6 . . 116.15(17) ?
    N1 C8 C11 . . 114.44(16) ?
    N1 C8 C10 . . 114.80(16) ?
    C11 C8 C10 . . 124.41(16) ?
    N1 C8 C9 . . 115.03(15) ?
    C11 C8 C9 . . 118.38(16) ?
    C10 C8 C9 . . 57.99(12) ?
    C12 C9 C10 . . 120.68(17) ?
    C12 C9 C8 . . 119.48(16) ?
    C10 C9 C8 . . 60.23(12) ?
    C12 C9 H9 . . 115.2 ?
    C10 C9 H9 . . 115.2 ?
    C8 C9 H9 . . 115.2 ?
    C9 C10 C16 . . 124.47(17) ?
    C9 C10 C8 . . 61.78(12) ?
    C16 C10 C8 . . 125.84(16) ?
    C9 C10 H10 . . 112.0 ?
    C16 C10 H10 . . 112.0 ?
    C8 C10 H10 . . 112.0 ?
    O4 C11 O3 . . 123.47(19) ?
    O4 C11 C8 . . 123.01(18) ?
    O3 C11 C8 . . 113.49(18) ?
    C13 C12 O1 . . 109.42(17) ?
    C13 C12 C9 . . 134.8(2) ?
    O1 C12 C9 . . 115.72(17) ?
    C12 C13 C14 . . 107.4(2) ?
    C12 C13 H13 . . 126.3 ?
    C14 C13 H13 . . 126.3 ?
    C15 C14 C13 . . 106.0(2) ?
    C15 C14 H14 . . 127.0 ?
    C13 C14 H14 . . 127.0 ?
    C14 C15 O1 . . 110.8(2) ?
    C14 C15 H15 . . 124.6 ?
    O1 C15 H15 . . 124.6 ?
    C17 C16 C21 . . 118.89(19) ?
    C17 C16 C10 . . 121.24(19) ?
    C21 C16 C10 . . 119.67(18) ?
    C16 C17 C18 . . 120.2(2) ?
    C16 C17 H17 . . 119.9 ?
    C18 C17 H17 . . 119.9 ?
    C19 C18 C17 . . 120.4(2) ?
    C19 C18 H18 . . 119.8 ?
    C17 C18 H18 . . 119.8 ?
    C18 C19 C20 . . 119.4(2) ?
    C18 C19 H19 . . 120.3 ?
    C20 C19 H19 . . 120.3 ?
    C19 C20 C21 . . 120.5(2) ?
    C19 C20 H20 . . 119.8 ?
    C21 C20 H20 . . 119.8 ?
    C20 C21 C16 . . 120.7(2) ?
    C20 C21 H21 . . 119.7 ?
    C16 C21 H21 . . 119.7 ?
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 . . . . -1.4(4) ?
    C1 C2 C3 C4 . . . . 0.9(4) ?
    C2 C3 C4 C5 . . . . -0.3(4) ?
    C3 C4 C5 C6 . . . . 0.2(4) ?
    C2 C1 C6 C5 . . . . 1.3(3) ?
    C2 C1 C6 C7 . . . . -179.1(2) ?
    C4 C5 C6 C1 . . . . -0.7(3) ?
    C4 C5 C6 C7 . . . . 179.7(2) ?
    C8 N1 C7 O2 . . . . 6.8(3) ?
    C8 N1 C7 C6 . . . . -171.13(16) ?
    C1 C6 C7 O2 . . . . -10.5(3) ?
    C5 C6 C7 O2 . . . . 169.1(2) ?
    C1 C6 C7 N1 . . . . 167.40(18) ?
    C5 C6 C7 N1 . . . . -13.0(3) ?
    C7 N1 C8 C11 . . . . -81.8(2) ?
    C7 N1 C8 C10 . . . . 71.5(2) ?
    C7 N1 C8 C9 . . . . 136.12(18) ?
    N1 C8 C9 C12 . . . . 5.9(3) ?
    C11 C8 C9 C12 . . . . -134.58(19) ?
    C10 C8 C9 C12 . . . . 110.6(2) ?
    N1 C8 C9 C10 . . . . -104.72(18) ?
    C11 C8 C9 C10 . . . . 114.82(19) ?
    C12 C9 C10 C16 . . . . 135.40(19) ?
    C8 C9 C10 C16 . . . . -115.9(2) ?
    C12 C9 C10 C8 . . . . -108.66(19) ?
    N1 C8 C10 C9 . . . . 105.11(17) ?
    C11 C8 C10 C9 . . . . -104.5(2) ?
    N1 C8 C10 C16 . . . . -141.02(19) ?
    C11 C8 C10 C16 . . . . 9.3(3) ?
    C9 C8 C10 C16 . . . . 113.9(2) ?
    N1 C8 C11 O4 . . . . -8.5(3) ?
    C10 C8 C11 O4 . . . . -158.96(19) ?
    C9 C8 C11 O4 . . . . 132.2(2) ?
    N1 C8 C11 O3 . . . . 173.46(16) ?
    C10 C8 C11 O3 . . . . 23.0(3) ?
    C9 C8 C11 O3 . . . . -45.9(2) ?
    C15 O1 C12 C13 . . . . -0.8(2) ?
    C15 O1 C12 C9 . . . . -178.99(16) ?
    C10 C9 C12 C13 . . . . -12.8(3) ?
    C8 C9 C12 C13 . . . . -83.6(3) ?
    C10 C9 C12 O1 . . . . 164.89(16) ?
    C8 C9 C12 O1 . . . . 94.0(2) ?
    O1 C12 C13 C14 . . . . 0.9(3) ?
    C9 C12 C13 C14 . . . . 178.7(2) ?
    C12 C13 C14 C15 . . . . -0.7(3) ?
    C13 C14 C15 O1 . . . . 0.3(3) ?
    C12 O1 C15 C14 . . . . 0.3(2) ?
    C9 C10 C16 C17 . . . . -41.2(3) ?
    C8 C10 C16 C17 . . . . -119.0(2) ?
    C9 C10 C16 C21 . . . . 144.11(19) ?
    C8 C10 C16 C21 . . . . 66.3(3) ?
    C21 C16 C17 C18 . . . . -0.2(3) ?
    C10 C16 C17 C18 . . . . -174.9(2) ?
    C16 C17 C18 C19 . . . . -0.5(4) ?
    C17 C18 C19 C20 . . . . 0.9(4) ?
    C18 C19 C20 C21 . . . . -0.5(4) ?
    C19 C20 C21 C16 . . . . -0.1(4) ?
    C17 C16 C21 C20 . . . . 0.5(3) ?
    C10 C16 C21 C20 . . . . 175.3(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
    O3 H3O O2 2_646 1.00(2) 1.72(2) 2.715(2) 173(2)
