##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2008-07-24
_journal_date_accepted     2008-07-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      9
_journal_page_first     m1105
_journal_page_last     m1105
_journal_paper_category     QM
_journal_coeditor_code     HB2770
_publ_contact_author_name     'Dr Xian-Zhi Zou'
_publ_contact_author_address
;
Department of Chemistry,
College of Chemistry and Biology,
Beihua University,
Jilin City, 132013, China
;
_publ_contact_author_email     jlsxzz@126.com
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '?'
_publ_section_title
;\
Poly[aqua[μ₂-1,1'-(butane-1,4-diyl)diimidazole](μ₂-naphthalene-1,4-\
dicarboxylato)nickel(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Xian-Zhi Zou'
;
Department of Chemistry
College of Chemistry and Biology
Beihua University
Jilin City 132013
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[aqua[μ₂-1,1'-(butane-1,4-diyl)diimidazole](μ₂-naphthalene-1,4-
dicarboxylato)nickel(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H22 N4 Ni O5'
_chemical_formula_sum     'C22 H22 N4 Ni O5'
_chemical_formula_iupac     '[Ni (C12 H6 O4) (C10 H14 N4) (H2 O)]'
_chemical_formula_weight     481.15
_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     12.4213(12)
_cell_length_b     13.2543(13)
_cell_length_c     13.4328(13)
_cell_angle_alpha     90.00
_cell_angle_beta     107.361(2)
_cell_angle_gamma     90.00
_cell_volume     2110.8(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4157
_cell_measurement_theta_min     1.88
_cell_measurement_theta_max     26.12
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.19
_exptl_crystal_size_mid     0.17
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.514
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1000
_exptl_absorpt_coefficient_mu     0.962
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.827
_exptl_absorpt_correction_T_max     0.866
_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     'Bruker APEX CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11720
_diffrn_reflns_av_R_equivalents     0.0626
_diffrn_reflns_av_sigmaI/netI     0.0799
_diffrn_reflns_theta_min     1.96
_diffrn_reflns_theta_max     26.12
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     ?
_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 >
σ(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     4157
_reflns_number_gt     2982
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0728
_refine_ls_R_factor_gt     0.0492
_refine_ls_wR_factor_gt     0.0898
_refine_ls_wR_factor_ref     0.0967
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_restrained_S_all     1.054
_refine_ls_number_reflns     4157
_refine_ls_number_parameters     297
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0253P)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     0.542
_refine_diff_density_min     -0.400
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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 0.2969(3) 0.1196(2) 0.2222(3) 0.0208(8) Uani d . 1 . .
    C C2 0.2145(3) 0.1584(2) 0.2758(2) 0.0190(8) Uani d . 1 . .
    C C3 0.2114(3) 0.2586(2) 0.2946(3) 0.0264(9) Uani d . 1 . .
    H H3 0.2583 0.3019 0.2721 0.032 Uiso calc R 1 . .
    C C4 0.1392(3) 0.2986(2) 0.3472(3) 0.0238(8) Uani d . 1 . .
    H H4 0.1399 0.3677 0.3597 0.029 Uiso calc R 1 . .
    C C5 0.0674(3) 0.2376(2) 0.3805(2) 0.0203(8) Uani d . 1 . .
    C C6 -0.0034(3) 0.2829(2) 0.4420(3) 0.0218(8) Uani d . 1 . .
    C C7 0.0636(3) 0.1328(2) 0.3576(2) 0.0180(7) Uani d . 1 . .
    C C8 0.1382(3) 0.0919(2) 0.3055(2) 0.0172(7) Uani d . 1 . .
    C C9 0.1306(3) -0.0118(2) 0.2806(3) 0.0256(8) Uani d . 1 . .
    H H9 0.1795 -0.0393 0.2473 0.031 Uiso calc R 1 . .
    C C10 0.0536(3) -0.0723(3) 0.3042(3) 0.0281(9) Uani d . 1 . .
    H H10 0.0497 -0.1404 0.2868 0.034 Uiso calc R 1 . .
    C C11 -0.0196(3) -0.0320(3) 0.3546(3) 0.0312(9) Uani d . 1 . .
    H H11 -0.0722 -0.0738 0.3706 0.037 Uiso calc R 1 . .
    C C12 -0.0157(3) 0.0664(2) 0.3806(3) 0.0257(8) Uani d . 1 . .
    H H12 -0.0657 0.0914 0.4141 0.031 Uiso calc R 1 . .
    C C13 0.1710(3) 0.2460(3) -0.1581(3) 0.0335(10) Uani d . 1 . .
    H H13 0.1644 0.1937 -0.2056 0.040 Uiso calc R 1 . .
    C C14 0.1151(4) 0.3340(3) -0.1787(3) 0.0430(11) Uani d . 1 . .
    H H14 0.0644 0.3537 -0.2418 0.052 Uiso calc R 1 . .
    C C15 0.2219(3) 0.3312(3) -0.0198(3) 0.0310(9) Uani d . 1 . .
    H H15 0.2581 0.3510 0.0484 0.037 Uiso calc R 1 . .
    C C16 0.1118(3) 0.4914(2) -0.0714(3) 0.0274(9) Uani d . 1 . .
    H H16A 0.1268 0.5024 0.0029 0.033 Uiso calc R 1 . .
    H H16B 0.0311 0.4976 -0.1039 0.033 Uiso calc R 1 . .
    C C17 0.1715(3) 0.5711(2) -0.1149(3) 0.0296(9) Uani d . 1 . .
    H H17A 0.1498 0.5648 -0.1903 0.036 Uiso calc R 1 . .
    H H17B 0.2523 0.5605 -0.0882 0.036 Uiso calc R 1 . .
    C C18 0.1434(3) 0.6771(2) -0.0863(3) 0.0293(9) Uani d . 1 . .
    H H18A 0.0622 0.6862 -0.1083 0.035 Uiso calc R 1 . .
    H H18B 0.1705 0.6855 -0.0112 0.035 Uiso calc R 1 . .
    C C19 0.1971(3) 0.7560(2) -0.1379(3) 0.0293(9) Uani d . 1 . .
    H H19A 0.2754 0.7381 -0.1277 0.035 Uiso calc R 1 . .
    H H19B 0.1590 0.7559 -0.2123 0.035 Uiso calc R 1 . .
    C C20 0.1050(3) 0.9021(3) -0.0704(3) 0.0395(11) Uani d . 1 . .
    H H20 0.0353 0.8734 -0.0749 0.047 Uiso calc R 1 . .
    C C21 0.2746(3) 0.9270(2) -0.0777(3) 0.0238(8) Uani d . 1 . .
    H H21 0.3436 0.9163 -0.0898 0.029 Uiso calc R 1 . .
    N N4 0.2477(2) 1.01080(19) -0.0399(2) 0.0212(7) Uani d . 1 . .
    C C23 0.1402(3) 0.9948(3) -0.0365(3) 0.0378(10) Uani d . 1 . .
    H H23 0.0973 1.0419 -0.0137 0.045 Uiso calc R 1 . .
    N N1 0.2384(2) 0.2446(2) -0.0581(2) 0.0224(7) Uani d . 1 . .
    N N2 0.1476(2) 0.38862(19) -0.0887(2) 0.0232(7) Uani d . 1 . .
    N N3 0.1920(2) 0.8579(2) -0.0970(2) 0.0240(7) Uani d . 1 . .
    O O1 -0.05860(18) 0.36339(16) 0.40707(17) 0.0227(5) Uani d . 1 . .
    O O2 0.3062(2) 0.17401(16) 0.14730(18) 0.0266(6) Uani d . 1 . .
    O O1W 0.4733(2) 0.04150(17) 0.12115(19) 0.0208(6) Uani d D 1 . .
    O O3 -0.00731(19) 0.24467(16) 0.52507(17) 0.0265(6) Uani d . 1 . .
    O O4 0.35191(19) 0.04171(16) 0.25344(18) 0.0257(6) Uani d . 1 . .
    Ni Ni1 0.35134(4) 0.13565(3) 0.01819(3) 0.02231(14) Uani d . 1 . .
    H HW12 0.495(2) -0.0135(16) 0.107(2) 0.020(10) Uiso d D 1 . .
    H HW11 0.440(3) 0.034(2) 0.166(2) 0.053(15) Uiso d D 1 . .
_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
    C1 O4 . 1.240(4) ?
    C1 O2 . 1.270(4) ?
    C1 C2 . 1.508(4) ?
    C2 C3 . 1.356(4) ?
    C2 C8 . 1.434(4) ?
    C3 C4 . 1.400(4) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.375(4) ?
    C4 H4 . 0.9300 ?
    C5 C7 . 1.420(4) ?
    C5 C6 . 1.500(4) ?
    C6 O3 . 1.240(4) ?
    C6 O1 . 1.279(4) ?
    C7 C12 . 1.421(4) ?
    C7 C8 . 1.424(4) ?
    C8 C9 . 1.412(4) ?
    C9 C10 . 1.356(4) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.392(5) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.347(4) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.343(5) ?
    C13 N1 . 1.355(4) ?
    C13 H13 . 0.9300 ?
    C14 N2 . 1.363(4) ?
    C14 H14 . 0.9300 ?
    C15 N1 . 1.299(4) ?
    C15 N2 . 1.334(4) ?
    C15 H15 . 0.9300 ?
    C16 N2 . 1.472(4) ?
    C16 C17 . 1.505(5) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 C18 . 1.525(4) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 C19 . 1.515(4) ?
    C18 H18A . 0.9700 ?
    C18 H18B . 0.9700 ?
    C19 N3 . 1.466(4) ?
    C19 H19A . 0.9700 ?
    C19 H19B . 0.9700 ?
    C20 C23 . 1.338(5) ?
    C20 N3 . 1.368(4) ?
    C20 H20 . 0.9300 ?
    C21 N4 . 1.306(4) ?
    C21 N3 . 1.341(4) ?
    C21 H21 . 0.9300 ?
    N4 C23 . 1.367(4) ?
    N4 Ni1 1_565 2.099(3) ?
    C23 H23 . 0.9300 ?
    O1 Ni1 4_566 2.116(2) ?
    O1W HW12 . 0.819(16) ?
    O1W HW11 . 0.83(4) ?
    O3 Ni1 4_566 2.347(2) ?
    Ni1 O1W . 2.125(2) y
    Ni1 O2 . 2.040(2) y
    Ni1 O1 4_665 2.116(2) y
    Ni1 O3 4_665 2.347(2) y
    Ni1 N1 . 2.060(3) y
    Ni1 N4 1_545 2.099(3) y
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
    O4 C1 O2 . . 124.8(3) ?
    O4 C1 C2 . . 120.4(3) ?
    O2 C1 C2 . . 114.8(3) ?
    C3 C2 C8 . . 119.5(3) ?
    C3 C2 C1 . . 118.9(3) ?
    C8 C2 C1 . . 121.5(3) ?
    C2 C3 C4 . . 121.6(3) ?
    C2 C3 H3 . . 119.2 ?
    C4 C3 H3 . . 119.2 ?
    C5 C4 C3 . . 121.1(3) ?
    C5 C4 H4 . . 119.5 ?
    C3 C4 H4 . . 119.5 ?
    C4 C5 C7 . . 119.2(3) ?
    C4 C5 C6 . . 119.1(3) ?
    C7 C5 C6 . . 121.7(3) ?
    O3 C6 O1 . . 120.7(3) ?
    O3 C6 C5 . . 121.2(3) ?
    O1 C6 C5 . . 118.1(3) ?
    C5 C7 C12 . . 122.5(3) ?
    C5 C7 C8 . . 119.6(3) ?
    C12 C7 C8 . . 117.8(3) ?
    C9 C8 C7 . . 118.6(3) ?
    C9 C8 C2 . . 122.4(3) ?
    C7 C8 C2 . . 118.9(3) ?
    C10 C9 C8 . . 121.5(3) ?
    C10 C9 H9 . . 119.2 ?
    C8 C9 H9 . . 119.2 ?
    C9 C10 C11 . . 119.7(3) ?
    C9 C10 H10 . . 120.2 ?
    C11 C10 H10 . . 120.2 ?
    C12 C11 C10 . . 121.3(3) ?
    C12 C11 H11 . . 119.4 ?
    C10 C11 H11 . . 119.4 ?
    C11 C12 C7 . . 121.1(3) ?
    C11 C12 H12 . . 119.5 ?
    C7 C12 H12 . . 119.5 ?
    C14 C13 N1 . . 110.2(3) ?
    C14 C13 H13 . . 124.9 ?
    N1 C13 H13 . . 124.9 ?
    C13 C14 N2 . . 106.3(3) ?
    C13 C14 H14 . . 126.9 ?
    N2 C14 H14 . . 126.9 ?
    N1 C15 N2 . . 112.9(3) ?
    N1 C15 H15 . . 123.6 ?
    N2 C15 H15 . . 123.6 ?
    N2 C16 C17 . . 112.4(3) ?
    N2 C16 H16A . . 109.1 ?
    C17 C16 H16A . . 109.1 ?
    N2 C16 H16B . . 109.1 ?
    C17 C16 H16B . . 109.1 ?
    H16A C16 H16B . . 107.9 ?
    C16 C17 C18 . . 111.9(3) ?
    C16 C17 H17A . . 109.2 ?
    C18 C17 H17A . . 109.2 ?
    C16 C17 H17B . . 109.2 ?
    C18 C17 H17B . . 109.2 ?
    H17A C17 H17B . . 107.9 ?
    C19 C18 C17 . . 110.8(3) ?
    C19 C18 H18A . . 109.5 ?
    C17 C18 H18A . . 109.5 ?
    C19 C18 H18B . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 108.1 ?
    N3 C19 C18 . . 113.0(3) ?
    N3 C19 H19A . . 109.0 ?
    C18 C19 H19A . . 109.0 ?
    N3 C19 H19B . . 109.0 ?
    C18 C19 H19B . . 109.0 ?
    H19A C19 H19B . . 107.8 ?
    C23 C20 N3 . . 106.2(3) ?
    C23 C20 H20 . . 126.9 ?
    N3 C20 H20 . . 126.9 ?
    N4 C21 N3 . . 112.7(3) ?
    N4 C21 H21 . . 123.6 ?
    N3 C21 H21 . . 123.6 ?
    C21 N4 C23 . . 104.3(3) ?
    C21 N4 Ni1 . 1_565 128.0(2) ?
    C23 N4 Ni1 . 1_565 127.4(2) ?
    C20 C23 N4 . . 110.8(3) ?
    C20 C23 H23 . . 124.6 ?
    N4 C23 H23 . . 124.6 ?
    C15 N1 C13 . . 104.8(3) ?
    C15 N1 Ni1 . . 126.0(2) ?
    C13 N1 Ni1 . . 129.1(2) ?
    C15 N2 C14 . . 105.8(3) ?
    C15 N2 C16 . . 126.7(3) ?
    C14 N2 C16 . . 127.5(3) ?
    C21 N3 C20 . . 106.0(3) ?
    C21 N3 C19 . . 125.8(3) ?
    C20 N3 C19 . . 128.1(3) ?
    C6 O1 Ni1 . 4_566 94.87(19) ?
    C1 O2 Ni1 . . 130.1(2) ?
    Ni1 O1W HW12 . . 126(2) ?
    Ni1 O1W HW11 . . 97(3) ?
    HW12 O1W HW11 . . 110(2) ?
    C6 O3 Ni1 . 4_566 85.3(2) ?
    O2 Ni1 N1 . . 85.93(10) ?
    O2 Ni1 N4 . 1_545 102.65(10) ?
    N1 Ni1 N4 . 1_545 96.70(11) ?
    O2 Ni1 O1 . 4_665 159.34(9) ?
    N1 Ni1 O1 . 4_665 94.01(10) ?
    N4 Ni1 O1 1_545 4_665 97.87(10) ?
    O2 Ni1 O1W . . 85.20(9) ?
    N1 Ni1 O1W . . 169.33(10) ?
    N4 Ni1 O1W 1_545 . 91.03(10) ?
    O1 Ni1 O1W 4_665 . 92.20(9) ?
    O2 Ni1 O3 . 4_665 100.97(9) ?
    N1 Ni1 O3 . 4_665 86.35(10) ?
    N4 Ni1 O3 1_545 4_665 156.33(9) ?
    O1 Ni1 O3 4_665 4_665 58.47(8) ?
    O1W Ni1 O3 . 4_665 89.53(8) ?
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
    O1W HW12 O1 2_545 0.819(16) 1.847(18) 2.661(3) 172(3)
    O1W HW11 O4 . 0.83(4) 1.83(4) 2.651(3) 169(3)
