##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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                #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL-97'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-04-17
_journal_date_accepted     2007-04-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     m1530
_journal_page_last     m1530
_journal_paper_category     QM
_journal_coeditor_code     LH2371
_publ_contact_author_name     'Guang-Feng, Hou'
_publ_contact_author_address
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
_publ_contact_author_email     hgf1000@163.com
_publ_contact_author_fax     '(86)451 8660 9151'
_publ_contact_author_phone     '(86)451 8660 9001'
_publ_section_title
;\
catena-Poly[[diaquabis[(4-nitrophenylsulfinyl)acetato-κO]\
zinc(II)]-μ-4,4'-bipyridine-κ²N:N']
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hou, Yan-Jun' .
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Yu, Ying-Hui' .
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Sun, Zhi-Zhong' .
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Li, Bai-Yan' .
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
    'Hou, Guang-Feng' .
;
College of Chemistry and Materials Science
Heilongjiang University
Harbin 150080
People's Republic of China
;
data_I
_chemical_name_systematic
;
catena-Poly[[diaquabis[(4-nitrophenylsulfinyl)acetato-\kO]zinc(II)]-
μ-4,4'-bipyridine-κ²N:N']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 N4 O12 S2 Zn'
_chemical_formula_sum     'C26 H24 N4 O12 S2 Zn'
_chemical_formula_iupac     '[Zn (C8 H6 N O5 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_weight     713.98
_chemical_melting_point     ?
_symmetry_cell_setting     'Orthorhombic'
_symmetry_space_group_name_H-M     'F d d 2'
_symmetry_space_group_name_Hall     'F 2 -2d'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'x+1/4, -y+1/4, z+1/4'
    '-x+1/4, y+1/4, z+1/4'
    'x, y+1/2, z+1/2'
    '-x, -y+1/2, z+1/2'
    'x+1/4, -y+3/4, z+3/4'
    '-x+1/4, y+3/4, z+3/4'
    'x+1/2, y, z+1/2'
    '-x+1/2, -y, z+1/2'
    'x+3/4, -y+1/4, z+3/4'
    '-x+3/4, y+1/4, z+3/4'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z'
    'x+3/4, -y+3/4, z+1/4'
    '-x+3/4, y+3/4, z+1/4'
_cell_length_a     20.079(4)
_cell_length_b     25.646(5)
_cell_length_c     11.485(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5914(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     12942
_cell_measurement_theta_min     6.28
_cell_measurement_theta_max     54.87
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.23
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.604
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2928
_exptl_absorpt_coefficient_mu     1.042
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.7612
_exptl_absorpt_correction_T_max     0.8222
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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     'Rigaku RAXIS-RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14073
_diffrn_reflns_av_R_equivalents     0.0266
_diffrn_reflns_av_sigmaI/netI     0.0266
_diffrn_reflns_theta_min     3.14
_diffrn_reflns_theta_max     27.44
_diffrn_reflns_theta_full     27.44
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -33
_diffrn_reflns_limit_k_max     33
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     3335
_reflns_number_gt     3138
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0314
_refine_ls_R_factor_gt     0.0293
_refine_ls_wR_factor_gt     0.0755
_refine_ls_wR_factor_ref     0.0772
_refine_ls_goodness_of_fit_ref     1.074
_refine_ls_restrained_S_all     1.542
_refine_ls_number_reflns     3335
_refine_ls_number_parameters     206
_refine_ls_number_restraints     13
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.047P)²+4.1913P] 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     0.005
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.546
_refine_diff_density_min     -0.315
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     0.022(14)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     RAPID-AUTO
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     'SHELXL97'
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 0.02856(17) 0.72739(13) 0.5181(3) 0.0284(7) Uani d . 1 . .
    C C2 0.0666(2) 0.70549(15) 0.4295(3) 0.0362(8) Uani d . 1 . .
    H H1 0.0647 0.7189 0.3544 0.043 Uiso calc R 1 . .
    C C3 0.10728(19) 0.66355(14) 0.4545(3) 0.0374(9) Uani d . 1 . .
    H H2 0.1334 0.6484 0.3969 0.045 Uiso calc R 1 . .
    C C4 0.1084(2) 0.64463(14) 0.5672(3) 0.0338(8) Uani d . 1 . .
    C C5 0.0714(2) 0.66611(15) 0.6570(3) 0.0398(9) Uani d . 1 . .
    H H3 0.0733 0.6524 0.7319 0.048 Uiso calc R 1 . .
    C C6 0.0315(2) 0.70887(15) 0.6312(3) 0.0364(8) Uani d . 1 . .
    H H4 0.0069 0.7250 0.6897 0.044 Uiso calc R 1 . .
    C C7 0.03217(17) 0.83002(12) 0.4745(4) 0.0310(7) Uani d . 1 . .
    H H5 0.0590 0.8310 0.5448 0.037 Uiso calc R 1 . .
    H H6 0.0614 0.8232 0.4091 0.037 Uiso calc R 1 . .
    C C8 -0.00307(18) 0.88235(12) 0.4576(3) 0.0280(7) Uani d . 1 . .
    C C9 0.0212(2) 1.04111(14) 0.7267(4) 0.0370(8) Uani d . 1 . .
    H H7 0.0369 1.0699 0.6860 0.044 Uiso calc R 1 . .
    C C10 0.0210(2) 1.04293(17) 0.8483(4) 0.0414(9) Uani d . 1 . .
    H H8 0.0349 1.0729 0.8869 0.050 Uiso calc R 1 . .
    C C11 0.0000 1.0000 0.9105(5) 0.0300(13) Uani d S 1 . .
    C C12 0.0000 1.0000 1.0404(5) 0.0359(14) Uani d S 1 . .
    C C13 0.0321(2) 0.96088(16) 1.1036(4) 0.0383(9) Uani d . 1 . .
    H H9 0.0536 0.9338 1.0650 0.046 Uiso calc R 1 . .
    C C14 0.03179(19) 0.96264(14) 1.2234(4) 0.0355(8) Uani d . 1 . .
    H H10 0.0545 0.9369 1.2643 0.043 Uiso calc R 1 . .
    N N1 0.1489(2) 0.59871(17) 0.5925(4) 0.0506(9) Uani d . 1 . .
    N N2 0.0000 1.0000 0.6666(4) 0.0264(10) Uani d S 1 . .
    N N3 0.0000 1.0000 1.2837(4) 0.0308(11) Uani d S 1 . .
    O O1 -0.06561(15) 0.78963(11) 0.5975(3) 0.0472(7) Uani d . 1 . .
    O O2 -0.06099(15) 0.88136(10) 0.4182(3) 0.0446(7) Uani d . 1 . .
    O O3 0.03031(12) 0.92181(8) 0.4850(2) 0.0302(5) Uani d . 1 . .
    O O4 0.1760(2) 0.57580(17) 0.5154(4) 0.0837(12) Uani d U 1 . .
    O O5 0.1539(2) 0.58524(18) 0.6938(4) 0.0845(12) Uani d U 1 . .
    O O6 0.10205(11) 1.02344(9) 0.4739(2) 0.0324(5) Uani d . 1 . .
    H H12 0.1267 1.0044 0.4314 0.049 Uiso d R 1 . .
    H H11 0.0976 1.0551 0.4537 0.049 Uiso d R 1 . .
    S S2 -0.02931(4) 0.77903(3) 0.48577(9) 0.0311(2) Uani d . 1 . .
    Zn Zn1 0.0000 1.0000 0.47672(3) 0.02310(14) Uani d S 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 0.0334(17) 0.0190(14) 0.0327(19) -0.0014(12) 0.0014(15) 0.0027(13)
    C2 0.046(2) 0.0311(17) 0.0318(18) 0.0040(16) 0.0073(17) 0.0063(15)
    C3 0.0390(19) 0.0333(18) 0.040(2) 0.0061(15) 0.0095(16) -0.0009(15)
    C4 0.0373(18) 0.0277(17) 0.0365(19) 0.0073(15) -0.0023(16) 0.0044(15)
    C5 0.048(2) 0.039(2) 0.0323(19) 0.0122(18) 0.0004(17) 0.0072(16)
    C6 0.043(2) 0.0346(19) 0.032(2) 0.0091(16) 0.0062(16) 0.0000(15)
    C7 0.0333(16) 0.0209(14) 0.0387(17) -0.0012(12) 0.0007(16) -0.0004(15)
    C8 0.0412(17) 0.0217(14) 0.021(2) 0.0032(14) 0.0011(14) -0.0002(12)
    C9 0.056(2) 0.0340(18) 0.0209(16) -0.0072(17) -0.0033(18) 0.0036(15)
    C10 0.065(3) 0.037(2) 0.0219(19) -0.010(2) -0.0070(18) -0.0022(16)
    C11 0.034(3) 0.039(3) 0.017(3) 0.000(2) 0.000 0.000
    C12 0.046(4) 0.041(4) 0.020(3) -0.004(2) 0.000 0.000
    C13 0.052(2) 0.039(2) 0.0238(18) 0.0089(17) 0.0028(17) -0.0022(16)
    C14 0.0454(19) 0.0375(18) 0.0236(17) 0.0085(15) 0.0011(18) 0.0042(15)
    N1 0.058(2) 0.048(2) 0.046(2) 0.0266(18) 0.0021(18) 0.0042(17)
    N2 0.035(3) 0.027(2) 0.017(2) 0.0019(16) 0.000 0.000
    N3 0.038(3) 0.035(3) 0.019(2) -0.0026(17) 0.000 0.000
    O1 0.0427(15) 0.0356(15) 0.063(2) 0.0060(12) 0.0208(15) 0.0064(14)
    O2 0.0513(15) 0.0249(12) 0.0578(17) 0.0043(11) -0.0216(14) -0.0069(12)
    O3 0.0410(12) 0.0197(9) 0.0299(12) 0.0006(9) -0.0014(12) -0.0005(10)
    O4 0.0909(16) 0.0800(16) 0.0802(17) 0.0424(12) 0.0035(13) -0.0019(12)
    O5 0.0888(16) 0.0848(16) 0.0797(17) 0.0400(12) 0.0001(13) 0.0060(13)
    O6 0.0356(12) 0.0293(11) 0.0323(12) 0.0041(9) 0.0041(12) 0.0017(11)
    S2 0.0310(4) 0.0203(3) 0.0418(5) -0.0003(3) -0.0009(4) 0.0015(4)
    Zn1 0.0327(3) 0.0192(2) 0.0174(2) -0.0002(2) 0.000 0.000
_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 . 1.384(5) ?
    C1 C2 . 1.391(5) ?
    C1 S2 . 1.801(3) ?
    C2 C3 . 1.381(5) ?
    C2 H1 . 0.9300 ?
    C3 C4 . 1.383(5) ?
    C3 H2 . 0.9300 ?
    C4 C5 . 1.384(6) ?
    C4 N1 . 1.460(5) ?
    C5 C6 . 1.390(5) ?
    C5 H3 . 0.9300 ?
    C6 H4 . 0.9300 ?
    C7 C8 . 1.530(4) ?
    C7 S2 . 1.803(3) ?
    C7 H5 . 0.9700 ?
    C7 H6 . 0.9700 ?
    C8 O2 . 1.248(5) ?
    C8 O3 . 1.254(4) ?
    C9 N2 . 1.330(4) ?
    C9 C10 . 1.397(6) ?
    C9 H7 . 0.9300 ?
    C10 C11 . 1.379(5) ?
    C10 H8 . 0.9300 ?
    C11 C10 2_575 1.379(5) ?
    C11 C12 . 1.492(6) ?
    C12 C13 2_575 1.396(5) ?
    C12 C13 . 1.396(5) ?
    C13 C14 . 1.377(6) ?
    C13 H9 . 0.9300 ?
    C14 N3 . 1.343(5) ?
    C14 H10 . 0.9300 ?
    N1 O4 . 1.194(6) ?
    N1 O5 . 1.217(6) ?
    N2 C9 2_575 1.330(4) ?
    N2 Zn1 . 2.181(4) ?
    N3 C14 2_575 1.343(5) ?
    N3 Zn1 1_556 2.217(5) ?
    O1 S2 . 1.500(3) ?
    O3 Zn1 . 2.098(2) ?
    O6 Zn1 . 2.136(2) ?
    O6 H12 . 0.8500 ?
    O6 H11 . 0.8501 ?
    Zn1 O3 2_575 2.098(2) ?
    Zn1 O6 2_575 2.136(2) ?
    Zn1 N3 1_554 2.217(5) ?
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 . . 121.6(3) ?
    C6 C1 S2 . . 118.3(3) ?
    C2 C1 S2 . . 120.0(3) ?
    C3 C2 C1 . . 119.2(4) ?
    C3 C2 H1 . . 120.4 ?
    C1 C2 H1 . . 120.4 ?
    C2 C3 C4 . . 118.5(3) ?
    C2 C3 H2 . . 120.7 ?
    C4 C3 H2 . . 120.7 ?
    C3 C4 C5 . . 123.3(3) ?
    C3 C4 N1 . . 118.5(4) ?
    C5 C4 N1 . . 118.1(3) ?
    C4 C5 C6 . . 117.7(3) ?
    C4 C5 H3 . . 121.1 ?
    C6 C5 H3 . . 121.1 ?
    C1 C6 C5 . . 119.6(4) ?
    C1 C6 H4 . . 120.2 ?
    C5 C6 H4 . . 120.2 ?
    C8 C7 S2 . . 109.2(2) ?
    C8 C7 H5 . . 109.8 ?
    S2 C7 H5 . . 109.8 ?
    C8 C7 H6 . . 109.8 ?
    S2 C7 H6 . . 109.8 ?
    H5 C7 H6 . . 108.3 ?
    O2 C8 O3 . . 127.3(3) ?
    O2 C8 C7 . . 117.3(3) ?
    O3 C8 C7 . . 115.4(3) ?
    N2 C9 C10 . . 122.9(4) ?
    N2 C9 H7 . . 118.5 ?
    C10 C9 H7 . . 118.5 ?
    C11 C10 C9 . . 119.5(4) ?
    C11 C10 H8 . . 120.3 ?
    C9 C10 H8 . . 120.3 ?
    C10 C11 C10 2_575 . 117.6(5) ?
    C10 C11 C12 2_575 . 121.2(3) ?
    C10 C11 C12 . . 121.2(3) ?
    C13 C12 C13 2_575 . 117.4(5) ?
    C13 C12 C11 2_575 . 121.3(3) ?
    C13 C12 C11 . . 121.3(3) ?
    C14 C13 C12 . . 119.6(4) ?
    C14 C13 H9 . . 120.2 ?
    C12 C13 H9 . . 120.2 ?
    N3 C14 C13 . . 122.7(4) ?
    N3 C14 H10 . . 118.6 ?
    C13 C14 H10 . . 118.6 ?
    O4 N1 O5 . . 122.0(4) ?
    O4 N1 C4 . . 120.3(4) ?
    O5 N1 C4 . . 117.7(4) ?
    C9 N2 C9 . 2_575 117.5(5) ?
    C9 N2 Zn1 . . 121.3(2) ?
    C9 N2 Zn1 2_575 . 121.3(2) ?
    C14 N3 C14 . 2_575 117.9(5) ?
    C14 N3 Zn1 . 1_556 121.0(3) ?
    C14 N3 Zn1 2_575 1_556 121.0(3) ?
    C8 O3 Zn1 . . 127.2(2) ?
    Zn1 O6 H12 . . 113.9 ?
    Zn1 O6 H11 . . 100.0 ?
    H12 O6 H11 . . 117.0 ?
    O1 S2 C1 . . 105.68(17) ?
    O1 S2 C7 . . 105.22(18) ?
    C1 S2 C7 . . 96.11(15) ?
    O3 Zn1 O3 . 2_575 174.79(15) ?
    O3 Zn1 O6 . 2_575 90.57(9) ?
    O3 Zn1 O6 2_575 2_575 89.50(9) ?
    O3 Zn1 O6 . . 89.50(9) ?
    O3 Zn1 O6 2_575 . 90.57(9) ?
    O6 Zn1 O6 2_575 . 178.29(15) ?
    O3 Zn1 N2 . . 87.39(7) ?
    O3 Zn1 N2 2_575 . 87.39(7) ?
    O6 Zn1 N2 2_575 . 90.86(7) ?
    O6 Zn1 N2 . . 90.86(7) ?
    O3 Zn1 N3 . 1_554 92.61(7) ?
    O3 Zn1 N3 2_575 1_554 92.61(7) ?
    O6 Zn1 N3 2_575 1_554 89.14(7) ?
    O6 Zn1 N3 . 1_554 89.14(7) ?
    N2 Zn1 N3 . 1_554 180.000(3) ?
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
    O6 H12 O1 7_564 0.85 1.88 2.731(4) 175.7
    O6 H11 O2 2_575 0.85 1.83 2.655(4) 162.2
