##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method
                       'manual editing of SHELXL-97 (Sheldrick, 2008) .cif file'
_journal_date_recd_electronic     2011-04-26
_journal_date_accepted     2011-06-04
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue      7
_journal_page_first     o230
_journal_page_last     o234
_journal_paper_category     FO
_journal_coeditor_code     UK3030
_publ_contact_author_name     'Rafal Kruszynski'
_publ_contact_author_address
;
Institute of General and Ecological Chemistry
Technical University of \/L\'od\'z
ul. \.Zeromskiego 116
90-924 \/L\'od\'z
Poland
;
_publ_contact_author_email     rafal.kruszynski@p.lodz.pl
_publ_contact_author_fax     '(48-42) 631 31 03'
_publ_contact_author_phone     '(48-42) 631 31 37'
_publ_section_title
;
A structural and theoretical study of the intermolecular interactions in
8-hydroxyquinolinium-7-carboxylate monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Kruszynski, Rafal'
;
Institute of General and Ecological Chemistry
Technical University of \/L\'od\'z
Zeromskiego 116
90-924 \/L\'od\'z
Poland
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
8-hydroxyquinolinium-7-carboxylate monohydrate
;
_chemical_name_common     '8-Hydroxy-7-quinolinecarboxylic acid monohydrate'
_chemical_formula_moiety     'C10 H7 N O3, H2 O'
_chemical_formula_sum     'C10 H9 N O4'
_chemical_formula_iupac     'C10 H7 N O3 , H2 O'
_chemical_formula_weight     207.18
_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     7.0045(4)
_cell_length_b     7.6512(5)
_cell_length_c     9.4192(5)
_cell_angle_alpha     87.877(5)
_cell_angle_beta     71.718(5)
_cell_angle_gamma     73.083(5)
_cell_volume     457.76(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1804
_cell_measurement_theta_min     2
_cell_measurement_theta_max     50
_cell_measurement_temperature     291.(3)
_exptl_crystal_description     prism
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.019
_exptl_crystal_size_mid     0.014
_exptl_crystal_size_min     0.010
_exptl_crystal_density_diffrn     1.503
_exptl_crystal_density_meas     1.50
_exptl_crystal_density_method     'Berman density torsion balance'
_exptl_crystal_F_000     216
_exptl_absorpt_coefficient_mu     0.118
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(X-RED; Stoe & Cie, 1999)'
_exptl_absorpt_correction_T_min     0.997
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details
;
;
_diffrn_ambient_temperature     291.(3)
_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     'Kuma KM4 CCD area-detector'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     41.6666
_diffrn_reflns_number     4445
_diffrn_reflns_av_R_equivalents     0.0308
_diffrn_reflns_av_sigmaI/netI     0.0240
_diffrn_reflns_theta_min     2.28
_diffrn_reflns_theta_max     25.05
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     7
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     33.33
_diffrn_standards_decay_%     0.0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>-factors based on ALL data will be
even larger.
;
_reflns_number_total     1608
_reflns_number_gt     1230
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0439
_refine_ls_R_factor_gt     0.0315
_refine_ls_wR_factor_gt     0.0877
_refine_ls_wR_factor_ref     0.0916
_refine_ls_goodness_of_fit_ref     0.986
_refine_ls_restrained_S_all     0.986
_refine_ls_number_reflns     1608
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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     0.149
_refine_diff_density_min     -0.254
_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     'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 2008) and ORTEP-3 for Windows (Version
1.062;
Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_iucr_refine_instructions_details
;
TITL re299 in P-1
CELL 0.71073   7.0045   7.6512   9.4192  87.877  71.718  73.083
ZERR    2.00   0.0004   0.0005   0.0005   0.005   0.005   0.005
LATT  1
SFAC C  H  N O
UNIT 20 18 2 8
L.S. 4
BOND $H
ACTA 50
OMIT 0 50.1
EQIV $1 x, y, z+1
EQIV $2 -x+1, -y+1, -z+1
EQIV $3 -x+1, -y+2, -z+1
EQIV $4 -x, -y+2, -z+1
MPLA 14 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9 O3 C10 O1 O2 O99
MPLA 13 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 O1 O2 O3 O99
MPLA 11 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9 O3 C10 O1 O2 O99
MPLA 10 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9 O3 C10 O1 O2 O99
MPLA 3 C10 O1 O3
HTAB N1 O99
HTAB O3 O1
HTAB O99 O2_$1
HTAB O99 O1_$2
HTAB C1 O2_$1
RTAB AA N1 C5_$3
RTAB AA C8 C7_$4
WGHT    0.064200
FVAR       9.47691
MOLE   1
N1    3    0.239818    0.965912    0.761521    11.00000    0.03306    0.02648 =
         0.02875    0.00210   -0.01082   -0.00827
AFIX   3
H1N   2    0.263475    0.855074    0.787611    11.00000   -1.20000
AFIX   0
C1    1    0.209231    1.087420    0.867865    11.00000    0.04043    0.03746 =
         0.02896   -0.00249   -0.01055   -0.01127
AFIX  43
H1    2    0.210988    1.049187    0.962448    11.00000   -1.20000
AFIX   0
C2    1    0.174467    1.271390    0.840949    11.00000    0.04151    0.03537 =
         0.03765   -0.00864   -0.00994   -0.01086
AFIX  43
H2    2    0.153269    1.356259    0.916727    11.00000   -1.20000
AFIX   0
C3    1    0.171659    1.326593    0.702616    11.00000    0.03433    0.02365 =
         0.04517   -0.00214   -0.01070   -0.00663
AFIX  43
H3    2    0.148432    1.449942    0.683806    11.00000   -1.20000
AFIX   0
C4    1    0.203628    1.198581    0.587489    11.00000    0.02478    0.02611 =
         0.03545    0.00104   -0.00933   -0.00656
C5    1    0.205444    1.245514    0.441091    11.00000    0.03678    0.02285 =
         0.04109    0.00808   -0.01495   -0.00806
AFIX  43
H5    2    0.183972    1.366783    0.415857    11.00000   -1.20000
AFIX   0
C6    1    0.238780    1.112347    0.337171    11.00000    0.03620    0.03175 =
         0.03174    0.00751   -0.01473   -0.00863
AFIX  43
H6    2    0.237655    1.145063    0.241291    11.00000   -1.20000
AFIX   0
C7    1    0.274961    0.926721    0.369111    11.00000    0.02587    0.02906 =
         0.03001    0.00161   -0.01009   -0.00760
C8    1    0.277943    0.875234    0.511103    11.00000    0.02446    0.02281 =
         0.03031    0.00240   -0.00943   -0.00616
C9    1    0.239130    1.014049    0.620784    11.00000    0.02381    0.02721 =
         0.02763    0.00129   -0.00838   -0.00706
C10   1    0.313831    0.783070    0.251658    11.00000    0.03323    0.03301 =
         0.03043    0.00149   -0.01149   -0.00972
O1    4    0.351901    0.618375    0.290132    11.00000    0.05396    0.02772 =
         0.03656   -0.00142   -0.01494   -0.00996
O2    4    0.308562    0.829535    0.126035    11.00000    0.08267    0.04319 =
         0.03252    0.00212   -0.02819   -0.01614
O3    4    0.317243    0.702460    0.549553    11.00000    0.04924    0.02184 =
         0.03188    0.00250   -0.01560   -0.00906
AFIX   3
H3O   2    0.343983    0.641008    0.465685    11.00000   -1.50000
AFIX   0
MOLE   2
O99   4    0.305261    0.646747    0.887133    11.00000    0.06242    0.03146 =
         0.03383   -0.00313   -0.01759   -0.00596
AFIX   3
H1O   2    0.308726    0.677489    0.974100    11.00000   -1.50000
H1P   2    0.412726    0.562089    0.841600    11.00000   -1.50000
HKLF 4
REM  re299 in P-1
REM R1 =  0.0315 for   1230 Fo > 4sig(Fo)  and  0.0439 for all   1608 data
REM    136 parameters refined using      0 restraints
END
WGHT      0.0642      0.0000
REM Highest difference peak  0.149,  deepest hole -0.254,  1-sigma level  0.061
Q1    1   0.0531  0.8711  0.1476  11.00000  0.05    0.15
Q2    1   0.4652  1.0362  0.0758  11.00000  0.05    0.15
Q3    1   0.0624  0.7932  1.0576  11.00000  0.05    0.14
Q4    1   0.5022  1.0705  0.1686  11.00000  0.05    0.14
Q5    1   0.1290  0.6241  0.9905  11.00000  0.05    0.14
Q6    1   0.0355  0.9392  0.2092  11.00000  0.05    0.14
Q7    1  -0.0364  1.1326  0.9375  11.00000  0.05    0.14
Q8    1   0.2316  0.5607  0.9852  11.00000  0.05    0.13
Q9    1  -0.0283  1.1287  1.0430  11.00000  0.05    0.13
Q10   1   0.2364  0.5234  0.9419  11.00000  0.05    0.13
Q11   1   0.5748  0.7688  0.0888  11.00000  0.05    0.13
Q12   1   0.1069  0.6999  0.2018  11.00000  0.05    0.13
Q13   1   0.5964  0.7384 -0.0147  11.00000  0.05    0.13
Q14   1  -0.0089  1.0640  1.1047  11.00000  0.05    0.12
Q15   1   0.2721  1.3306  0.9072  11.00000  0.05    0.12
Q16   1   0.1620  0.5735  0.8704  11.00000  0.05    0.12
Q17   1   0.1017  0.6632  1.0925  11.00000  0.05    0.12
Q18   1   0.4382  0.7023  0.8865  11.00000  0.05    0.11
Q19   1   0.4345  0.7493  0.0231  11.00000  0.05    0.11
Q20   1   0.1672  0.8101  0.1047  11.00000  0.05    0.11
;
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.23982(14) 0.96591(14) 0.76152(11) 0.0293(3) Uani d . 1 1 . .
    H H1N 0.2635 0.8551 0.7876 0.035 Uiso d R 1 1 . .
    C C1 0.20923(19) 1.08742(18) 0.86786(14) 0.0356(3) Uani d . 1 1 . .
    H H1 0.2110 1.0492 0.9624 0.043 Uiso calc R 1 1 . .
    C C2 0.1745(2) 1.27139(18) 0.84095(15) 0.0386(3) Uani d . 1 1 . .
    H H2 0.1533 1.3563 0.9167 0.046 Uiso calc R 1 1 . .
    C C3 0.17166(18) 1.32659(17) 0.70262(14) 0.0352(3) Uani d . 1 1 . .
    H H3 0.1484 1.4499 0.6838 0.042 Uiso calc R 1 1 . .
    C C4 0.20363(17) 1.19858(16) 0.58749(14) 0.0290(3) Uani d . 1 1 . .
    C C5 0.20544(19) 1.24551(17) 0.44109(14) 0.0333(3) Uani d . 1 1 . .
    H H5 0.1840 1.3668 0.4159 0.040 Uiso calc R 1 1 . .
    C C6 0.23878(18) 1.11235(17) 0.33717(14) 0.0327(3) Uani d . 1 1 . .
    H H6 0.2377 1.1451 0.2413 0.039 Uiso calc R 1 1 . .
    C C7 0.27496(17) 0.92672(16) 0.36911(13) 0.0281(3) Uani d . 1 1 . .
    C C8 0.27794(17) 0.87523(16) 0.51110(13) 0.0259(3) Uani d . 1 1 . .
    C C9 0.23913(17) 1.01405(16) 0.62078(13) 0.0263(3) Uani d . 1 1 . .
    C C10 0.31383(18) 0.78307(18) 0.25166(13) 0.0319(3) Uani d . 1 1 . .
    O O1 0.35190(14) 0.61837(12) 0.29013(10) 0.0396(3) Uani d . 1 1 . .
    O O2 0.30856(17) 0.82954(14) 0.12604(10) 0.0509(3) Uani d . 1 1 . .
    O O3 0.31724(13) 0.70246(11) 0.54955(9) 0.0340(2) Uani d . 1 1 . .
    H H3O 0.3440 0.6410 0.4657 0.051 Uiso d R 1 1 . .
    O O99 0.30526(14) 0.64675(12) 0.88713(10) 0.0436(3) Uani d . 1 1 . .
    H H1O 0.3087 0.6775 0.9741 0.065 Uiso d R 1 1 . .
    H H1P 0.4127 0.5621 0.8416 0.065 Uiso d R 1 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
    N1 0.0331(5) 0.0265(6) 0.0288(6) -0.0083(4) -0.0108(4) 0.0021(4)
    C1 0.0404(7) 0.0375(8) 0.0290(7) -0.0113(6) -0.0106(5) -0.0025(6)
    C2 0.0415(7) 0.0354(8) 0.0377(7) -0.0109(6) -0.0099(6) -0.0086(6)
    C3 0.0343(7) 0.0236(7) 0.0452(8) -0.0066(5) -0.0107(6) -0.0021(6)
    C4 0.0248(6) 0.0261(7) 0.0354(7) -0.0066(5) -0.0093(5) 0.0010(5)
    C5 0.0368(7) 0.0228(7) 0.0411(7) -0.0081(5) -0.0149(5) 0.0081(5)
    C6 0.0362(7) 0.0318(7) 0.0317(7) -0.0086(5) -0.0147(5) 0.0075(5)
    C7 0.0259(6) 0.0291(7) 0.0300(7) -0.0076(5) -0.0101(5) 0.0016(5)
    C8 0.0245(6) 0.0228(6) 0.0303(6) -0.0062(5) -0.0094(5) 0.0024(5)
    C9 0.0238(6) 0.0272(7) 0.0276(7) -0.0071(5) -0.0084(5) 0.0013(5)
    C10 0.0332(7) 0.0330(7) 0.0304(7) -0.0097(5) -0.0115(5) 0.0015(5)
    O1 0.0540(6) 0.0277(5) 0.0366(5) -0.0100(4) -0.0149(4) -0.0014(4)
    O2 0.0827(7) 0.0432(6) 0.0325(6) -0.0161(5) -0.0282(5) 0.0021(4)
    O3 0.0492(5) 0.0218(5) 0.0319(5) -0.0091(4) -0.0156(4) 0.0025(4)
    O99 0.0624(6) 0.0315(5) 0.0338(5) -0.0060(4) -0.0176(4) -0.0031(4)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    N1 C1 . 1.3161(16) n
    N1 C9 . 1.3637(15) n
    N1 H1N . 0.8575 n
    C1 C2 . 1.3848(18) n
    C1 H1 . 0.9300 n
    C2 C3 . 1.3591(19) n
    C2 H2 . 0.9300 n
    C3 C4 . 1.4086(17) n
    C3 H3 . 0.9300 n
    C4 C9 . 1.4019(17) n
    C4 C5 . 1.4091(17) n
    C5 C6 . 1.3575(18) n
    C5 H5 . 0.9300 n
    C6 C7 . 1.4066(17) n
    C6 H6 . 0.9300 n
    C7 C8 . 1.3850(16) n
    C7 C10 . 1.4943(17) n
    C8 O3 . 1.3303(13) n
    C8 C9 . 1.4164(17) n
    C10 O2 . 1.2315(14) n
    C10 O1 . 1.2734(15) n
    O3 H3O . 0.8739 n
    O99 H1O . 0.8701 n
    O99 H1P . 0.8393 n
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
    C1 N1 C9 . . 122.08(11) n
    C1 N1 H1N . . 114.5 n
    C9 N1 H1N . . 123.4 n
    N1 C1 C2 . . 120.95(12) n
    N1 C1 H1 . . 119.5 n
    C2 C1 H1 . . 119.5 n
    C3 C2 C1 . . 119.29(12) n
    C3 C2 H2 . . 120.4 n
    C1 C2 H2 . . 120.4 n
    C2 C3 C4 . . 120.56(12) n
    C2 C3 H3 . . 119.7 n
    C4 C3 H3 . . 119.7 n
    C9 C4 C3 . . 117.71(11) n
    C9 C4 C5 . . 118.60(11) n
    C3 C4 C5 . . 123.68(11) n
    C6 C5 C4 . . 119.49(11) n
    C6 C5 H5 . . 120.3 n
    C4 C5 H5 . . 120.3 n
    C5 C6 C7 . . 122.45(11) n
    C5 C6 H6 . . 118.8 n
    C7 C6 H6 . . 118.8 n
    C8 C7 C6 . . 119.63(11) n
    C8 C7 C10 . . 119.22(11) n
    C6 C7 C10 . . 121.15(10) n
    O3 C8 C7 . . 123.56(11) n
    O3 C8 C9 . . 118.29(10) n
    C7 C8 C9 . . 118.15(11) n
    N1 C9 C4 . . 119.40(11) n
    N1 C9 C8 . . 118.92(11) n
    C4 C9 C8 . . 121.67(10) n
    O2 C10 O1 . . 124.52(12) n
    O2 C10 C7 . . 119.05(11) n
    O1 C10 C7 . . 116.43(10) n
    C8 O3 H3O . . 103.1 n
    H1O O99 H1P . . 111.8 n
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
    N1 H1N O99 . 0.86 1.82 2.6548(13) 165.8 n
    O3 H3O O1 . 0.87 1.65 2.4692(11) 154.7 n
    O99 H1O O2 1_556 0.87 1.88 2.7027(13) 157.8 n
    O99 H1P O1 2_666 0.84 1.92 2.7513(13) 171.1 n
    C1 H1 O2 1_556 0.93 2.34 3.1934(16) 152.8 n