##############################################################################
###                                                                        ###
###        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     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2002-08-19
_journal_date_accepted     2002-08-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue     10
_journal_page_first     m513
_journal_page_last     m516
_journal_paper_category     EM
_publ_contact_author_name     'P. Thomas Muthiah'
_publ_contact_author_address
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamilnadu
India
;
_publ_contact_author_email     tommtrichy@yahoo.co.in
_publ_contact_author_fax     '0431-407045'
_publ_contact_author_phone     '0431-407053'
_publ_section_title
;
Metal-binding modes in sulfoxines: supramolecular network in
(8-hydroxyquinoline-5-sulfonato-N¹,O⁸)sodium(I)
;
loop_
    _publ_author_name
    _publ_author_address
    'Savarimuthu Baskar Raj'
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamilnadu
India
;
    'Packianathan Thomas Muthiah'
;
Department of Chemistry
Bharathidasan University
Tiruchirappalli 620 024
Tamilnadu
India
;
    'Gabriele Bocelli'
;
IMEM-CNR
Palazzo Chimico-Campus
Parco Area delle Scienze 17/a
I-43100 Parma
Italy
;
    'Rita Olla'
;
IMEM-CNR
Palazzo Chimico-Campus
Parco Area delle Scienze 17/a
I-43100 Parma
Italy
;
data_I
_chemical_name_systematic
;
(8-hydroxyquinoline-5-sulfonato-N¹,O⁸)sodium(I)
;
_chemical_name_common     'Sodium complex of HQS'
_chemical_formula_moiety     'C9 H6 N Na O4 S'
_chemical_formula_sum     'C9 H6 N Na O4 S'
_chemical_formula_structural     '(C9 H6 N O4 S-) (Na+)'
_chemical_formula_iupac     '[Na (C9 H6 N O4 S)]'
_chemical_formula_weight     247.21
_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,1/2+y,1/2-z
    -x,-y,-z
    x,1/2-y,1/2+z
_cell_length_a     8.284(2)
_cell_length_b     10.488(2)
_cell_length_c     10.916(2)
_cell_angle_alpha     90
_cell_angle_beta     103.25(2)
_cell_angle_gamma     90
_cell_volume     923.2(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     50
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     29.55
_cell_measurement_temperature     293(2)
_exptl_crystal_description     cubic
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.34
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.17
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.779
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     504
_exptl_absorpt_coefficient_mu     0.392
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(SHELXTL-NT; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.787
_exptl_absorpt_correction_T_max     0.936
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker AXS SMART with CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     132007
_diffrn_reflns_av_R_equivalents     0.0315
_diffrn_reflns_av_sigmaI/netI     0.0268
_diffrn_reflns_theta_min     2.53
_diffrn_reflns_theta_max     30.55
_diffrn_reflns_theta_full     30.55
_diffrn_measured_fraction_theta_max     0.941
_diffrn_measured_fraction_theta_full     0.941
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_standards_number     5
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     0
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_reflns_number_total     2662
_reflns_number_gt     2119
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0424
_refine_ls_R_factor_gt     0.0310
_refine_ls_wR_factor_gt     0.0868
_refine_ls_wR_factor_ref     0.0911
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.005
_refine_ls_number_reflns     2662
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_number_constraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
             'calc w = 1/[σ²(Fo²)+(0.0587P)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     0.003
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.347
_refine_diff_density_min     -0.287
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'S' 'S' 0.1246 0.1234
                         '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'
    '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'
    'Na' 'Na' 0.0362 0.0249
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1997)'
_computing_publication_material     'PLATON'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_type_symbol
    S 0.62753(4) 0.20423(3) -0.04879(3) 0.02180(10)
                                                  Uani . . 1.000 S
    Na 0.41137(7) -0.03354(5) -0.23651(5) 0.0289(2) Uani . . 1.000 Na
    O1 1.33869(13) 0.33975(11) 0.13065(11) 0.0312(3) Uani . . 1.000 O
    O2 0.62324(13) 0.08738(11) -0.12015(11) 0.0340(3) Uani . . 1.000 O
    O3 0.56791(13) 0.18555(10) 0.06713(10) 0.0289(3) Uani . . 1.000 O
    O4 0.54382(13) 0.31155(10) -0.12117(10) 0.0317(3) Uani . . 1.000 O
    N1 1.11475(14) 0.49135(11) 0.19225(11) 0.0246(3) Uani . . 1.000 N
    C2 1.00318(18) 0.57073(14) 0.21803(13) 0.0268(4) Uani . . 1.000 C
    C3 0.83086(19) 0.55232(14) 0.17862(14) 0.0273(4) Uani . . 1.000 C
    C4 0.77215(17) 0.44641(13) 0.10996(13) 0.0243(4) Uani . . 1.000 C
    C5 0.83967(16) 0.24662(12) 0.00206(12) 0.0205(3) Uani . . 1.000 C
    C6 0.95901(17) 0.16969(13) -0.02792(13) 0.0242(4) Uani . . 1.000 C
    C7 1.12987(18) 0.19806(13) 0.01441(14) 0.0260(4) Uani . . 1.000 C
    C8 1.17851(16) 0.30424(12) 0.08708(13) 0.0225(4) Uani . . 1.000 C
    C9 1.05738(16) 0.38597(12) 0.12076(12) 0.0203(3) Uani . . 1.000 C
    C10 0.88590(16) 0.35824(12) 0.07735(12) 0.0196(3) Uani . . 1.000 C
    H1 1.401(2) 0.2898(18) 0.1096(17) 0.035(5) Uiso . . 1.000 H
    H2 1.049(2) 0.6485(19) 0.2615(17) 0.040(5) Uiso . . 1.000 H
    H3 0.765(2) 0.6107(18) 0.1993(16) 0.032(5) Uiso . . 1.000 H
    H4 0.657(2) 0.4366(16) 0.0846(17) 0.034(5) Uiso . . 1.000 H
    H6 0.918(2) 0.0955(18) -0.0790(16) 0.035(5) Uiso . . 1.000 H
    H7 1.208(2) 0.1434(16) -0.0072(15) 0.026(4) Uiso . . 1.000 H
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All esds are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S O2 . . 1.4482(12) yes
    S O3 . . 1.4731(12) yes
    S O4 . . 1.4563(12) yes
    S C5 . . 1.7740(15) yes
    Na O2 . . 2.2979(14) yes
    Na O4 . 2_644 2.3357(13) yes
    Na O3 . 3_655 2.4175(13) yes
    Na O1 . 4_454 2.4892(14) yes
    Na N1 . 4_454 2.4418(15) yes
    O1 C8 . . 1.3551(18) yes
    O1 H1 . . 0.805(18) no
    N1 C2 . . 1.3213(19) yes
    N1 C9 . . 1.3735(18) yes
    C2 C3 . . 1.407(2) no
    C3 C4 . . 1.366(2) no
    C4 C10 . . 1.423(2) no
    C5 C10 . . 1.4312(18) no
    C5 C6 . . 1.373(2) no
    C6 C7 . . 1.416(2) no
    C7 C8 . . 1.3730(19) no
    C8 C9 . . 1.4304(19) no
    C9 C10 . . 1.4207(19) no
    C2 H2 . . 0.98(2) no
    C3 H3 . . 0.883(18) no
    C4 H4 . . 0.936(17) no
    C6 H6 . . 0.972(18) no
    C7 H7 . . 0.934(17) no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    S H1 2.967(18) . 1_455 no
    S H4 2.821(17) . . no
    O1 O3 2.7029(17) . 1_655 no
    O1 N1 2.6445(18) . . no
    O1 C4 3.416(2) . 3_765 no
    O2 C3 3.415(2) . 4_554 no
    O3 C4 3.1943(19) . . no
    O3 O1 2.7029(17) . 1_455 no
    O4 C4 3.1235(19) . . no
    O4 C3 3.343(2) . 3_665 no
    O2 H6 2.381(17) . . no
    O3 H1 1.902(18) . 1_455 no
    O3 H4 2.729(17) . . no
    O4 H4 2.584(18) . . no
    O4 H3 2.634(17) . 3_665 no
    N1 O1 2.6445(18) . . no
    N1 C10 3.3380(19) . 3_765 no
    C2 C5 3.551(2) . 2_755 no
    C2 C6 3.483(2) . 2_755 no
    C2 C5 3.545(2) . 3_765 no
    C2 C6 3.481(2) . 3_765 no
    C2 C7 3.500(2) . 3_765 no
    C2 C8 3.575(2) . 3_765 no
    C3 C8 3.252(2) . 3_765 no
    C3 O4 3.343(2) . 3_665 no
    C3 C7 3.423(2) . 3_765 no
    C3 O2 3.415(2) . 4_555 no
    C4 O4 3.1235(19) . . no
    C4 O1 3.416(2) . 3_765 no
    C4 O3 3.1943(19) . . no
    C4 C8 3.469(2) . 3_765 no
    C5 C2 3.551(2) . 2_745 no
    C5 C2 3.545(2) . 3_765 no
    C6 C2 3.481(2) . 3_765 no
    C6 C2 3.483(2) . 2_745 no
    C7 C3 3.423(2) . 3_765 no
    C7 C2 3.500(2) . 3_765 no
    C8 C2 3.575(2) . 3_765 no
    C8 C4 3.469(2) . 3_765 no
    C8 C3 3.252(2) . 3_765 no
    C9 C10 3.544(2) . 3_765 no
    C9 C9 3.525(2) . 3_765 no
    C10 N1 3.3380(19) . 3_765 no
    C10 C9 3.544(2) . 3_765 no
    C2 H6 3.027(18) . 4_555 no
    C3 H6 3.008(18) . 4_555 no
    C5 H2 2.735(18) . 2_745 no
    C6 H6 3.097(19) . 3_755 no
    C6 H2 2.933(18) . 2_745 no
    C8 H3 3.046(18) . 2_745 no
    C9 H2 3.025(19) . 2_745 no
    C10 H2 2.791(19) . 2_745 no
    H1 S 2.967(18) . 1_655 no
    H1 O3 1.902(18) . 1_655 no
    H1 H7 2.37(2) . . no
    H2 C5 2.735(18) . 2_755 no
    H2 C6 2.933(18) . 2_755 no
    H2 C9 3.025(19) . 2_755 no
    H2 C10 2.791(19) . 2_755 no
    H3 C8 3.046(18) . 2_755 no
    H3 O4 2.634(17) . 3_665 no
    H4 S 2.821(17) . . no
    H4 O3 2.729(17) . . no
    H4 O4 2.584(18) . . no
    H6 O2 2.381(17) . . no
    H6 C6 3.097(19) . 3_755 no
    H6 C2 3.027(18) . 4_554 no
    H6 C3 3.008(18) . 4_554 no
    H7 H1 2.37(2) . . no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 S O3 . . . 112.20(7) yes
    O2 S O4 . . . 114.35(7) yes
    O2 S C5 . . . 106.31(7) yes
    O3 S O4 . . . 110.92(7) yes
    O3 S C5 . . . 105.53(7) yes
    O4 S C5 . . . 106.88(7) yes
    O2 Na O4 . . 2_644 122.27(5) yes
    O2 Na O3 . . 3_655 91.71(5) yes
    O1 Na O2 4_454 . . 85.61(5) yes
    O2 Na N1 . . 4_454 131.41(5) yes
    O3 Na O4 3_655 . 2_644 93.20(5) yes
    O1 Na O4 4_454 . 2_644 103.57(5) yes
    O4 Na N1 2_644 . 4_454 102.47(5) yes
    O1 Na O3 4_454 . 3_655 161.68(5) yes
    O3 Na N1 3_655 . 4_454 104.65(5) yes
    O1 Na N1 4_454 . 4_454 64.86(4) yes
    Na O1 C8 4_655 . . 121.03(9) yes
    S O2 Na . . . 133.30(7) yes
    S O3 Na . . 3_655 139.97(7) yes
    S O4 Na . . 2_654 140.35(7) yes
    Na O1 H1 4_655 . . 127.8(13) no
    C8 O1 H1 . . . 111.2(13) no
    Na N1 C2 4_655 . . 121.33(10) yes
    C2 N1 C9 . . . 117.40(12) yes
    Na N1 C9 4_655 . . 121.24(9) yes
    N1 C2 C3 . . . 123.97(13) yes
    C2 C3 C4 . . . 119.23(14) no
    C3 C4 C10 . . . 119.54(13) no
    C6 C5 C10 . . . 120.35(13) no
    S C5 C10 . . . 120.01(10) yes
    S C5 C6 . . . 119.61(10) yes
    C5 C6 C7 . . . 121.29(13) no
    C6 C7 C8 . . . 119.86(13) no
    O1 C8 C9 . . . 115.68(12) yes
    O1 C8 C7 . . . 124.04(13) yes
    C7 C8 C9 . . . 120.28(13) no
    N1 C9 C10 . . . 122.93(12) yes
    C8 C9 C10 . . . 119.89(12) no
    N1 C9 C8 . . . 117.16(12) yes
    C5 C10 C9 . . . 118.32(12) no
    C4 C10 C5 . . . 124.75(13) no
    C4 C10 C9 . . . 116.90(12) no
    N1 C2 H2 . . . 114.7(10) no
    C3 C2 H2 . . . 121.2(10) no
    C2 C3 H3 . . . 118.0(12) no
    C4 C3 H3 . . . 122.8(11) no
    C3 C4 H4 . . . 117.5(11) no
    C10 C4 H4 . . . 122.9(11) no
    C5 C6 H6 . . . 115.5(10) no
    C7 C6 H6 . . . 123.2(10) no
    C6 C7 H7 . . . 119.1(10) no
    C8 C7 H7 . . . 121.0(10) no
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
    O3 S C5 C10 . . . . -59.77(12) no
    O4 S C5 C10 . . . . 58.38(12) no
    O3 S O2 Na . . . . 70.79(11) no
    O4 S O2 Na . . . . -56.65(11) no
    C5 S O2 Na . . . . -174.33(9) no
    O2 S C5 C6 . . . . -1.11(13) no
    O2 S O4 Na . . . 2_654 -80.24(12) no
    O3 S O4 Na . . . 2_654 151.67(9) no
    C5 S O4 Na . . . 2_654 37.11(12) no
    O2 S O3 Na . . . 3_655 41.33(12) no
    O4 S O3 Na . . . 3_655 170.58(9) no
    C5 S O3 Na . . . 3_655 -74.02(11) no
    O4 S C5 C6 . . . . -123.64(11) no
    O2 S C5 C10 . . . . -179.09(11) no
    O3 S C5 C6 . . . . 118.21(11) no
    O4 Na O2 S 2_644 . . . 164.24(8) no
    O3 Na O2 S 3_655 . . . -100.90(10) no
    O1 Na N1 C2 . 4_655 . . -176.60(12) no
    O2 Na N1 C2 4_655 4_655 . . 125.17(11) no
    O1 Na N1 C9 . 4_655 . . 1.53(10) no
    O2 Na N1 C9 4_655 4_655 . . -56.70(12) no
    O1 Na O2 S 4_454 . . . 60.95(10) no
    N1 Na O2 S 4_454 . . . 10.43(13) no
    O2 Na O4 S 2_654 2_654 . . 166.12(9) no
    N1 Na O1 C8 . 4_655 . . -1.31(10) no
    O2 Na O1 C8 4_655 4_655 . . 138.94(11) no
    O2 Na O3 S 3_655 3_655 . . -84.62(11) no
    O2 Na O1 H1 4_655 4_655 . . -39.0(16) no
    N1 Na O1 H1 . 4_655 . . -179.2(17) no
    Na O1 C8 C7 4_655 . . . -179.42(11) no
    Na O1 C8 C9 4_655 . . . 1.00(16) no
    C2 N1 C9 C8 . . . . 176.52(12) no
    Na N1 C9 C8 4_655 . . . -1.68(16) no
    C9 N1 C2 C3 . . . . 1.2(2) no
    Na N1 C2 C3 4_655 . . . 179.35(11) no
    Na N1 C9 C10 4_655 . . . -179.89(9) no
    C2 N1 C9 C10 . . . . -1.69(19) no
    N1 C2 C3 C4 . . . . 0.3(2) no
    C2 C3 C4 C10 . . . . -1.3(2) no
    C3 C4 C10 C5 . . . . -177.57(13) no
    C3 C4 C10 C9 . . . . 0.79(19) no
    C10 C5 C6 C7 . . . . 0.1(2) no
    S C5 C6 C7 . . . . -177.91(11) no
    C6 C5 C10 C9 . . . . -0.64(19) no
    C6 C5 C10 C4 . . . . 177.71(13) no
    S C5 C10 C9 . . . . 177.32(10) no
    S C5 C10 C4 . . . . -4.33(18) no
    C5 C6 C7 C8 . . . . 0.1(2) no
    C6 C7 C8 C9 . . . . 0.3(2) no
    C6 C7 C8 O1 . . . . -179.24(13) no
    C7 C8 C9 C10 . . . . -0.9(2) no
    C7 C8 C9 N1 . . . . -179.18(13) no
    O1 C8 C9 N1 . . . . 0.42(18) no
    O1 C8 C9 C10 . . . . 178.68(12) no
    C8 C9 C10 C5 . . . . 1.06(19) no
    N1 C9 C10 C4 . . . . 0.74(19) no
    N1 C9 C10 C5 . . . . 179.22(12) no
    C8 C9 C10 C4 . . . . -177.42(12) no
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
    O1 H1 O3 1_655 0.805(18) 1.902(18) 2.7029(17) 173.4(17) yes
    C4 H4 O4 . 0.936(17) 2.584(18) 3.1235(19) 117.1(13) yes
    C6 H6 O2 . 0.972(18) 2.381(17) 2.8657(19) 110.2(12) yes
