##############################################################################
###                                                                        ###
###        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                #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2004-07-22
_journal_date_accepted     2004-07-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2004
_journal_volume     60
_journal_issue      8
_journal_page_first     o1433
_journal_page_last     o1436
_journal_paper_category     EO
_publ_contact_author_name     'William Clegg'
_publ_contact_author_address
;
School of Natural Sciences - Chemistry
Bedson Building
University of Newcastle
Newcastle upon Tyne
NE1 7RU
England
;
_publ_contact_author_email     w.clegg@ncl.ac.uk
_publ_contact_author_fax     '00 44 191 2226929'
_publ_contact_author_phone     '00 44 191 2226649'
_publ_section_title
;
6-Methyl-2-pyridone pentahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Clegg, William' ?
;
School of Natural Sciences (Chemistry)
Bedson Building
University of Newcastle
Newcastle upon Tyne NE1 7RU
England
;
    'Nichol, Gary S.' ?
;
School of Natural Sciences (Chemistry)
Bedson Building
University of Newcastle
Newcastle upon Tyne NE1 7RU
England
;
data_I
_chemical_name_systematic
;
6-methyl-2-pyridone pentahydrate
;
_chemical_name_common     6-methyl-2-pyridone
_chemical_formula_moiety     'C6 H7 N O, 5 H2 O'
_chemical_formula_sum     'C6 H17 N O6'
_chemical_formula_iupac     'C6 H7 N O, 5 H2 O'
_chemical_formula_weight     199.21
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.5134(19)
_cell_length_b     11.261(3)
_cell_length_c     13.859(4)
_cell_angle_alpha     99.674(4)
_cell_angle_beta     90.793(5)
_cell_angle_gamma     105.622(4)
_cell_volume     1111.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2910
_cell_measurement_theta_min     2.2
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     150(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     1.191
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     432
_exptl_absorpt_coefficient_mu     0.106
_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     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1K CCD'
_diffrn_measurement_method     'thin-slice ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8151
_diffrn_reflns_av_R_equivalents     0.0295
_diffrn_reflns_av_sigmaI/netI     0.0431
_diffrn_reflns_theta_min     1.49
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_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     3872
_reflns_number_gt     2768
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0735
_refine_ls_R_factor_gt     0.0475
_refine_ls_wR_factor_gt     0.1181
_refine_ls_wR_factor_ref     0.1330
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_restrained_S_all     1.041
_refine_ls_number_reflns     3872
_refine_ls_number_parameters     303
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0577P)²+0.6174P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_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     0.320
_refine_diff_density_min     -0.297
_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     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SIR92  (Altomare et al., 1993)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2001)'
_computing_molecular_graphics
                         'SHELXTL and MERCURY (Version 1.2; Bruno et al., 2002)'
_computing_publication_material     ' SHELXTL and local programs'
loop_
    _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
    _atom_site_type_symbol
    O1 1.0162(2) 0.45299(15) 0.37534(11) 0.0261(4) Uani d . 1 . . O
    O2 0.5241(2) 0.45850(14) 0.61329(11) 0.0242(4) Uani d . 1 . . O
    O3 0.5648(3) 0.49525(16) 0.81011(12) 0.0301(4) Uani d D 1 . . O
    H1O 0.551(4) 0.488(2) 0.7507(8) 0.036 Uiso d D 1 . . H
    H2O 0.504(3) 0.4343(17) 0.8307(17) 0.036 Uiso d D 1 . . H
    O4 0.8545(3) 0.07316(17) 0.09483(13) 0.0351(4) Uani d D 1 . . O
    H4O 0.9648(16) 0.080(3) 0.1036(19) 0.042 Uiso d D 1 . . H
    H3O 0.818(3) 0.032(2) 0.0407(11) 0.042 Uiso d D 1 . . H
    O5 1.0637(2) 0.49021(17) 0.18880(12) 0.0303(4) Uani d D 1 . . O
    H5O 1.041(3) 0.485(3) 0.2461(10) 0.036 Uiso d D 1 . . H
    H6O 1.1729(17) 0.493(3) 0.1813(18) 0.036 Uiso d D 1 . . H
    O6 0.2236(3) 0.07603(17) 0.09106(14) 0.0360(4) Uani d D 1 . . O
    H7O 0.300(3) 0.1411(16) 0.087(2) 0.043 Uiso d D 1 . . H
    H8O 0.248(4) 0.040(2) 0.1337(16) 0.043 Uiso d D 1 . . H
    O7 0.3284(2) 0.29902(17) 0.87828(12) 0.0306(4) Uani d D 1 . . O
    H10O 0.376(3) 0.302(3) 0.9323(11) 0.037 Uiso d D 1 . . H
    H9O 0.2214(17) 0.301(3) 0.8794(18) 0.037 Uiso d D 1 . . H
    O8 0.7141(3) 0.06853(17) 0.77671(14) 0.0352(4) Uani d D 1 . . O
    H11O 0.779(3) 0.1365(15) 0.8051(19) 0.042 Uiso d D 1 . . H
    H12O 0.6052(15) 0.068(2) 0.777(2) 0.042 Uiso d D 1 . . H
    O9 0.3437(3) 0.06773(17) 0.77195(13) 0.0365(5) Uani d D 1 . . O
    H13O 0.332(4) 0.1373(13) 0.7956(19) 0.044 Uiso d D 1 . . H
    H14O 0.290(4) 0.0167(18) 0.8045(18) 0.044 Uiso d D 1 . . H
    O10 0.8290(3) 0.30035(16) 0.05951(12) 0.0310(4) Uani d D 1 . . O
    H16O 0.837(4) 0.2334(13) 0.0726(18) 0.037 Uiso d D 1 . . H
    H15O 0.897(3) 0.3607(15) 0.0967(16) 0.037 Uiso d D 1 . . H
    O11 0.9578(3) 0.29564(16) 0.87435(12) 0.0309(4) Uani d D 1 . . O
    H17O 0.928(4) 0.302(2) 0.9311(9) 0.037 Uiso d D 1 . . H
    H18O 0.956(4) 0.3591(16) 0.8534(17) 0.037 Uiso d D 1 . . H
    O12 0.4631(2) 0.29778(16) 0.06383(12) 0.0296(4) Uani d D 1 . . O
    H19O 0.452(3) 0.3583(17) 0.1031(16) 0.036 Uiso d D 1 . . H
    H20O 0.5709(18) 0.295(2) 0.0616(19) 0.036 Uiso d D 1 . . H
    N1 1.0683(3) 0.35222(18) 0.49688(14) 0.0211(4) Uani d . 1 . . N
    H1N 1.052(3) 0.408(2) 0.5381(19) 0.025 Uiso d . 1 . . H
    N2 0.5668(3) 0.35218(18) 0.46533(13) 0.0202(4) Uani d . 1 . . N
    H2N 0.545(3) 0.414(2) 0.4413(18) 0.024 Uiso d . 1 . . H
    C1 1.0545(3) 0.3586(2) 0.40031(16) 0.0225(5) Uani d . 1 . . C
    C2 1.0839(3) 0.2550(2) 0.33380(17) 0.0271(5) Uani d . 1 . . C
    H2 1.0788 0.2544 0.2652 0.033 Uiso calc R 1 . . H
    C3 1.1193(3) 0.1572(2) 0.36886(19) 0.0308(6) Uani d . 1 . . C
    H3 1.1375 0.0883 0.3242 0.037 Uiso calc R 1 . . H
    C4 1.1293(3) 0.1567(2) 0.46989(18) 0.0272(5) Uani d . 1 . . C
    H4 1.1549 0.0881 0.4934 0.033 Uiso calc R 1 . . H
    C5 1.1022(3) 0.2546(2) 0.53403(18) 0.0257(5) Uani d . 1 . . C
    C6 1.1067(3) 0.2653(2) 0.64234(18) 0.0310(6) Uani d . 1 . . C
    H6A 1.1363 0.1920 0.6605 0.046 Uiso calc R 1 . . H
    H6B 0.9854 0.2692 0.6654 0.046 Uiso calc R 1 . . H
    H6C 1.2013 0.3415 0.6726 0.046 Uiso calc R 1 . . H
    C7 0.5610(3) 0.3630(2) 0.56469(16) 0.0205(5) Uani d . 1 . . C
    C8 0.5975(3) 0.2633(2) 0.60486(17) 0.0242(5) Uani d . 1 . . C
    H8 0.5990 0.2662 0.6738 0.029 Uiso calc R 1 . . H
    C9 0.6304(3) 0.1636(2) 0.54479(18) 0.0258(5) Uani d . 1 . . C
    H9 0.6535 0.0972 0.5726 0.031 Uiso calc R 1 . . H
    C10 0.6309(3) 0.1570(2) 0.44281(17) 0.0246(5) Uani d . 1 . . C
    H10 0.6533 0.0866 0.4018 0.030 Uiso calc R 1 . . H
    C11 0.5988(3) 0.2525(2) 0.40363(16) 0.0218(5) Uani d . 1 . . C
    C12 0.5946(3) 0.2590(2) 0.29689(16) 0.0274(5) Uani d . 1 . . C
    H12A 0.6266 0.1862 0.2598 0.041 Uiso calc R 1 . . H
    H12B 0.6843 0.3360 0.2862 0.041 Uiso calc R 1 . . H
    H12C 0.4702 0.2589 0.2747 0.041 Uiso calc R 1 . . H
_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 . 1.272(3) y
    O2 C7 . 1.268(3) y
    O3 H1O . 0.816(9) ?
    O3 H2O . 0.813(10) ?
    O4 H4O . 0.816(10) ?
    O4 H3O . 0.815(10) ?
    O5 H5O . 0.824(9) ?
    O5 H6O . 0.822(10) ?
    O6 H7O . 0.813(10) ?
    O6 H8O . 0.813(10) ?
    O7 H10O . 0.814(10) ?
    O7 H9O . 0.810(10) ?
    O8 H11O . 0.820(10) ?
    O8 H12O . 0.818(10) ?
    O9 H13O . 0.824(10) ?
    O9 H14O . 0.814(10) ?
    O10 H16O . 0.821(9) ?
    O10 H15O . 0.822(10) ?
    O11 H17O . 0.817(10) ?
    O11 H18O . 0.818(10) ?
    O12 H19O . 0.820(10) ?
    O12 H20O . 0.818(9) ?
    N1 C1 . 1.356(3) ?
    N1 C5 . 1.369(3) ?
    N1 H1N . 0.81(3) y
    N2 C7 . 1.364(3) ?
    N2 C11 . 1.370(3) ?
    N2 H2N . 0.87(3) y
    C1 C2 . 1.429(3) ?
    C2 C3 . 1.362(3) ?
    C2 H2 . 0.950 ?
    C3 C4 . 1.402(4) ?
    C3 H3 . 0.950 ?
    C4 C5 . 1.358(3) ?
    C4 H4 . 0.950 ?
    C5 C6 . 1.485(3) ?
    C6 H6A . 0.980 ?
    C6 H6B . 0.980 ?
    C6 H6C . 0.980 ?
    C7 C8 . 1.420(3) ?
    C8 C9 . 1.362(3) ?
    C8 H8 . 0.950 ?
    C9 C10 . 1.403(3) ?
    C9 H9 . 0.950 ?
    C10 C11 . 1.357(3) ?
    C10 H10 . 0.950 ?
    C11 C12 . 1.494(3) ?
    C12 H12A . 0.980 ?
    C12 H12B . 0.980 ?
    C12 H12C . 0.980 ?
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
    H1O O3 H2O . . 113(2) ?
    H4O O4 H3O . . 109(2) ?
    H5O O5 H6O . . 109(2) ?
    H7O O6 H8O . . 115(2) ?
    H10O O7 H9O . . 113(2) ?
    H11O O8 H12O . . 110(2) ?
    H13O O9 H14O . . 109(2) ?
    H16O O10 H15O . . 112(2) ?
    H17O O11 H18O . . 110(2) ?
    H19O O12 H20O . . 112(2) ?
    C1 N1 C5 . . 125.5(2) ?
    C1 N1 H1N . . 120.5(18) ?
    C5 N1 H1N . . 114.0(18) ?
    C7 N2 C11 . . 125.1(2) ?
    C7 N2 H2N . . 115.2(16) ?
    C11 N2 H2N . . 119.8(16) ?
    O1 C1 N1 . . 119.2(2) ?
    O1 C1 C2 . . 125.0(2) ?
    N1 C1 C2 . . 115.7(2) ?
    C3 C2 C1 . . 119.9(2) ?
    C3 C2 H2 . . 120.0 ?
    C1 C2 H2 . . 120.0 ?
    C2 C3 C4 . . 121.0(2) ?
    C2 C3 H3 . . 119.5 ?
    C4 C3 H3 . . 119.5 ?
    C5 C4 C3 . . 119.7(2) ?
    C5 C4 H4 . . 120.1 ?
    C3 C4 H4 . . 120.1 ?
    C4 C5 N1 . . 118.1(2) ?
    C4 C5 C6 . . 125.2(2) ?
    N1 C5 C6 . . 116.7(2) ?
    C5 C6 H6A . . 109.5 ?
    C5 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C5 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    O2 C7 N2 . . 118.9(2) ?
    O2 C7 C8 . . 125.5(2) ?
    N2 C7 C8 . . 115.7(2) ?
    C9 C8 C7 . . 120.1(2) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C8 C9 C10 . . 121.4(2) ?
    C8 C9 H9 . . 119.3 ?
    C10 C9 H9 . . 119.3 ?
    C11 C10 C9 . . 119.0(2) ?
    C11 C10 H10 . . 120.5 ?
    C9 C10 H10 . . 120.5 ?
    C10 C11 N2 . . 118.7(2) ?
    C10 C11 C12 . . 125.3(2) ?
    N2 C11 C12 . . 116.0(2) ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 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
    C5 N1 C1 O1 . . . . 177.6(2) ?
    C5 N1 C1 C2 . . . . -1.9(3) ?
    O1 C1 C2 C3 . . . . -178.2(2) ?
    N1 C1 C2 C3 . . . . 1.3(3) ?
    C1 C2 C3 C4 . . . . -0.6(4) ?
    C2 C3 C4 C5 . . . . 0.4(4) ?
    C3 C4 C5 N1 . . . . -0.9(3) ?
    C3 C4 C5 C6 . . . . 179.2(2) ?
    C1 N1 C5 C4 . . . . 1.8(3) ?
    C1 N1 C5 C6 . . . . -178.3(2) ?
    C11 N2 C7 O2 . . . . -177.7(2) ?
    C11 N2 C7 C8 . . . . 2.2(3) ?
    O2 C7 C8 C9 . . . . 178.2(2) ?
    N2 C7 C8 C9 . . . . -1.8(3) ?
    C7 C8 C9 C10 . . . . 0.6(3) ?
    C8 C9 C10 C11 . . . . 0.4(3) ?
    C9 C10 C11 N2 . . . . 0.0(3) ?
    C9 C10 C11 C12 . . . . -179.9(2) ?
    C7 N2 C11 C10 . . . . -1.3(3) ?
    C7 N2 C11 C12 . . . . 178.6(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
    _geom_hbond_publ_flag
    O3 H1O O2 . 0.816(9) 1.876(10) 2.690(2) 175(3) y
    O3 H2O O7 . 0.813(10) 1.944(11) 2.750(3) 171(3) y
    O4 H4O O6 1_655 0.816(10) 1.967(12) 2.766(3) 166(3) y
    O4 H3O O6 2_655 0.815(10) 1.985(12) 2.789(3) 169(2) y
    O5 H5O O1 . 0.824(9) 1.887(11) 2.701(2) 170(3) y
    O5 H6O O3 2_766 0.822(10) 1.939(11) 2.751(3) 169(2) y
    O6 H7O O12 . 0.813(10) 1.935(10) 2.744(3) 173(3) y
    O6 H8O O8 2_656 0.813(10) 1.953(10) 2.760(3) 172(3) y
    O7 H10O O12 1_556 0.814(10) 1.943(11) 2.754(2) 174(3) y
    O7 H9O O11 1_455 0.810(10) 1.965(10) 2.774(3) 176(3) y
    O8 H11O O11 . 0.820(10) 2.006(10) 2.823(3) 175(3) y
    O8 H12O O9 . 0.818(10) 1.963(10) 2.780(3) 177(3) y
    O9 H13O O7 . 0.824(10) 1.990(12) 2.801(3) 168(3) y
    O9 H14O O4 2_656 0.814(10) 2.019(12) 2.816(3) 166(3) y
    O10 H16O O4 . 0.821(9) 1.919(10) 2.739(3) 176(3) y
    O10 H15O O5 . 0.822(10) 1.917(11) 2.736(3) 174(2) y
    O11 H17O O10 1_556 0.817(10) 1.940(10) 2.752(2) 173(3) y
    O11 H18O O5 2_766 0.818(10) 1.927(10) 2.743(2) 175(3) y
    O12 H19O O3 2_666 0.820(10) 1.907(10) 2.726(2) 177(3) y
    O12 H20O O10 . 0.818(9) 1.926(10) 2.743(3) 177(3) y
    N1 H1N O1 2_766 0.81(3) 2.00(3) 2.798(3) 171(3) y
    N2 H2N O2 2_666 0.87(3) 1.92(3) 2.783(3) 175(2) y
