##############################################################################
###                                                                        ###
###        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  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2008-04-04
_journal_date_accepted     2008-04-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      5
_journal_page_first     m675
_journal_page_last     m676
_journal_paper_category     QM
_journal_coeditor_code     LH2612
_publ_contact_author_name     'Dr. Lianzhi Li'
_publ_contact_author_address
;
  School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
_publ_contact_author_email     lilianzhi1963@yahoo.com.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     '86 635 8239656'
_publ_section_title
;\
Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-\
methoxyphenolato)tetranickel(II) tetrahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yujing Guo' .
; School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
    'Lianzhi Li' .
; School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
    'Yan Liu' .
; School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
    'Jianfang Dong' .
; School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
    'Daqi Wang' .
; School of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-
6-methoxyphenolato)tetranickel(II) tetrahydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C48 H60 N4 Ni4 O20, 4(H2 O)'
_chemical_formula_sum     'C48 H68 N4 Ni4 O24'
_chemical_formula_iupac     '[Ni4 (C12 H15 N O4)4], 4H2 O'
_chemical_formula_weight     1319.90
_chemical_melting_point     ?
_symmetry_cell_setting     Tetragonal
_symmetry_space_group_name_H-M     'I 41/a'
_symmetry_space_group_name_Hall     '-I 4ad'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-y+3/4, x+1/4, z+1/4'
    'y+3/4, -x+3/4, z+3/4'
    'x+1/2, y+1/2, z+1/2'
    '-x+1, -y+1/2, z+1'
    '-y+5/4, x+3/4, z+3/4'
    'y+5/4, -x+5/4, z+5/4'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    'y-3/4, -x-1/4, -z-1/4'
    '-y-3/4, x-3/4, -z-3/4'
    '-x+1/2, -y+1/2, -z+1/2'
    'x, y+1/2, -z'
    'y-1/4, -x+1/4, -z+1/4'
    '-y-1/4, x-1/4, -z-1/4'
_cell_length_a     18.754(2)
_cell_length_b     18.754(2)
_cell_length_c     15.4395(15)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     5430.3(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3768
_cell_measurement_theta_min     2.172
_cell_measurement_theta_max     25.219
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.29
_exptl_crystal_size_min     0.28
_exptl_crystal_density_diffrn     1.614
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2752
_exptl_absorpt_coefficient_mu     1.454
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.6696
_exptl_absorpt_correction_T_max     0.6864
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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 SMART CCD area-detector'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11110
_diffrn_reflns_av_R_equivalents     0.0338
_diffrn_reflns_av_sigmaI/netI     0.0266
_diffrn_reflns_theta_min     1.71
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     2399
_reflns_number_gt     1840
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0880
_refine_ls_R_factor_gt     0.0655
_refine_ls_wR_factor_gt     0.1694
_refine_ls_wR_factor_ref     0.1940
_refine_ls_goodness_of_fit_ref     1.076
_refine_ls_restrained_S_all     1.076
_refine_ls_number_reflns     2399
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+60.7787P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.233
_refine_diff_density_min     -0.702
_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 (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_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
    Ni Ni1 0.40964(4) 0.72996(4) 1.05945(5) 0.0374(3) Uani d . 1 . .
    N N1 0.3971(4) 0.6819(3) 0.9486(4) 0.0575(16) Uani d . 1 . .
    O O1 0.3327(2) 0.7952(2) 1.0412(3) 0.0480(11) Uani d . 1 . .
    O O2 0.2316(3) 0.8868(4) 1.0480(5) 0.097(2) Uani d . 1 . .
    O O3 0.4952(2) 0.6720(2) 1.0675(3) 0.0435(10) Uani d . 1 . .
    O O4 0.3704(5) 0.5372(4) 0.9346(5) 0.079(2) Uani d P 0.791(10) A 1
    H H4 0.3533 0.5023 0.9103 0.119 Uiso calc PR 0.791(10) A 1
    O O4' 0.3587(16) 0.5547(15) 0.836(2) 0.079(2) Uani d P 0.209(10) A 2
    H H4' 0.3562 0.5134 0.8190 0.119 Uiso calc PR 0.209(10) A 2
    O O5 0.4819(5) 0.6865(5) 0.7848(5) 0.120(3) Uani d . 1 A .
    H H5 0.4383 0.6853 0.7893 0.181 Uiso calc R 1 . .
    O O6 0.3380(3) 0.6042(3) 0.0986(4) 0.0729(16) Uani d . 1 . .
    H H6A 0.3733 0.5978 0.1322 0.088 Uiso d R 1 . .
    H H6B 0.3472 0.5846 0.0503 0.088 Uiso d R 1 . .
    C C1 0.3427(4) 0.6889(4) 0.9010(5) 0.061(2) Uani d . 1 . .
    H H1 0.3392 0.6586 0.8535 0.073 Uiso calc R 1 . .
    C C2 0.2852(4) 0.7394(4) 0.9132(5) 0.0529(18) Uani d . 1 . .
    C C3 0.2839(3) 0.7900(4) 0.9815(4) 0.0476(16) Uani d . 1 . .
    C C4 0.2269(4) 0.8386(5) 0.9823(5) 0.067(2) Uani d . 1 . .
    C C5 0.1712(5) 0.8344(6) 0.9218(6) 0.078(3) Uani d . 1 . .
    H H5A 0.1334 0.8664 0.9245 0.094 Uiso calc R 1 . .
    C C6 0.1727(5) 0.7834(6) 0.8595(6) 0.078(3) Uani d . 1 . .
    H H6 0.1354 0.7800 0.8201 0.094 Uiso calc R 1 . .
    C C7 0.2279(4) 0.7377(5) 0.8544(6) 0.068(2) Uani d . 1 . .
    H H7 0.2281 0.7038 0.8104 0.081 Uiso calc R 1 . .
    C C8 0.1829(7) 0.9466(7) 1.0493(9) 0.130(5) Uani d . 1 . .
    H H8A 0.1797 0.9668 0.9923 0.195 Uiso calc R 1 . .
    H H8B 0.2001 0.9820 1.0891 0.195 Uiso calc R 1 . .
    H H8C 0.1366 0.9306 1.0675 0.195 Uiso calc R 1 . .
    C C9 0.4572(5) 0.6290(5) 0.9262(6) 0.075(3) Uani d . 1 A .
    C C10 0.4932(4) 0.6144(4) 1.0099(4) 0.0523(17) Uani d . 1 . .
    H H10A 0.4691 0.5749 1.0380 0.063 Uiso calc R 1 . .
    H H10B 0.5418 0.5995 0.9981 0.063 Uiso calc R 1 . .
    C C11 0.4273(5) 0.5654(5) 0.8832(6) 0.073(2) Uani d . 1 . .
    H H11A 0.4096 0.5781 0.8262 0.088 Uiso calc PR 0.791(10) A 1
    H H11B 0.4642 0.5296 0.8762 0.088 Uiso calc PR 0.791(10) A 1
    H H11C 0.4635 0.5509 0.8420 0.088 Uiso d PR 0.209(10) A 2
    H H11D 0.4276 0.5290 0.9279 0.088 Uiso d PR 0.209(10) A 2
    C C12 0.5136(5) 0.6631(6) 0.8640(6) 0.085(3) Uani d . 1 . .
    H H12A 0.5359 0.7033 0.8927 0.101 Uiso calc R 1 A .
    H H12B 0.5504 0.6283 0.8514 0.101 Uiso calc R 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
    Ni1 0.0427(5) 0.0358(5) 0.0337(5) 0.0002(3) -0.0072(3) -0.0007(3)
    N1 0.080(4) 0.046(3) 0.046(3) 0.015(3) -0.022(3) -0.009(3)
    O1 0.045(3) 0.055(3) 0.043(2) 0.008(2) -0.009(2) -0.005(2)
    O2 0.070(4) 0.125(6) 0.095(5) 0.048(4) -0.010(4) -0.019(4)
    O3 0.056(3) 0.039(2) 0.036(2) 0.010(2) -0.008(2) -0.0013(19)
    O4 0.094(6) 0.059(4) 0.086(5) 0.007(4) -0.005(5) -0.030(4)
    O4' 0.094(6) 0.059(4) 0.086(5) 0.007(4) -0.005(5) -0.030(4)
    O5 0.111(6) 0.189(8) 0.061(4) 0.038(6) 0.005(4) 0.011(5)
    O6 0.053(3) 0.096(4) 0.070(4) -0.001(3) 0.011(3) -0.003(3)
    C1 0.079(5) 0.056(4) 0.048(4) 0.006(4) -0.022(4) -0.007(3)
    C2 0.055(4) 0.059(4) 0.045(4) -0.010(3) -0.013(3) 0.007(3)
    C3 0.039(4) 0.059(4) 0.044(4) -0.001(3) -0.002(3) 0.014(3)
    C4 0.049(4) 0.093(6) 0.058(5) 0.010(4) -0.001(4) 0.002(5)
    C5 0.050(5) 0.110(8) 0.075(6) 0.014(5) -0.004(4) 0.010(6)
    C6 0.060(5) 0.106(7) 0.069(6) -0.008(5) -0.018(4) 0.007(5)
    C7 0.064(5) 0.081(6) 0.058(5) -0.011(4) -0.025(4) 0.005(4)
    C8 0.105(9) 0.148(12) 0.137(12) 0.064(9) -0.013(8) -0.026(9)
    C9 0.088(6) 0.076(6) 0.061(5) 0.035(5) -0.005(5) -0.016(4)
    C10 0.054(4) 0.060(4) 0.043(4) 0.010(3) -0.001(3) -0.013(3)
    C11 0.081(6) 0.076(6) 0.061(5) 0.016(5) -0.007(5) -0.031(5)
    C12 0.085(7) 0.104(8) 0.065(6) 0.024(6) 0.001(5) -0.002(5)
_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
    Ni1 O1 . 1.912(4) y
    Ni1 O3 . 1.941(4) y
    Ni1 N1 . 1.949(6) y
    Ni1 O3 15_567 1.970(4) y
    Ni1 O3 6_564 2.565(5) y
    N1 C1 . 1.265(9) ?
    N1 C9 . 1.541(10) ?
    O1 C3 . 1.303(8) ?
    O2 C4 . 1.362(11) ?
    O2 C8 . 1.446(12) ?
    O3 C10 . 1.400(8) ?
    O3 Ni1 12_768 1.970(4) ?
    O4 C11 . 1.430(12) ?
    O4 H4 . 0.8200 ?
    O4 H11D . 1.0883 ?
    O4' C11 . 1.49(3) ?
    O4' H4' . 0.8200 ?
    O5 C12 . 1.429(12) ?
    O5 H5 . 0.8200 ?
    O6 H6A . 0.8500 ?
    O6 H6B . 0.8499 ?
    C1 C2 . 1.447(11) ?
    C1 H1 . 0.9300 ?
    C2 C7 . 1.408(10) ?
    C2 C3 . 1.419(10) ?
    C3 C4 . 1.405(11) ?
    C4 C5 . 1.403(12) ?
    C5 C6 . 1.357(13) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.345(13) ?
    C6 H6 . 0.9300 ?
    C7 H7 . 0.9300 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 C11 . 1.475(13) ?
    C9 C10 . 1.484(11) ?
    C9 C12 . 1.565(14) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C11 H11C . 0.9698 ?
    C11 H11D . 0.9699 ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
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
    O1 Ni1 O3 . . 172.2(2) y
    O1 Ni1 N1 . . 94.3(2) y
    O3 Ni1 N1 . . 84.1(2) y
    O1 Ni1 O3 . 15_567 94.57(19) y
    O3 Ni1 O3 . 15_567 88.47(19) y
    N1 Ni1 O3 . 15_567 166.1(2) y
    O1 Ni1 O3 . 6_564 94.23(17) y
    O3 Ni1 O3 . 6_564 79.80(17) y
    N1 Ni1 O3 . 6_564 117.2(2) y
    O3 Ni1 O3 15_567 6_564 72.63(17) y
    C1 N1 C9 . . 121.7(6) ?
    C1 N1 Ni1 . . 124.1(6) ?
    C9 N1 Ni1 . . 114.0(5) ?
    C3 O1 Ni1 . . 125.9(4) ?
    C4 O2 C8 . . 119.0(8) ?
    C10 O3 Ni1 . . 111.7(4) ?
    C10 O3 Ni1 . 12_768 121.9(4) ?
    Ni1 O3 Ni1 . 12_768 108.9(2) ?
    C11 O4 H4 . . 109.5 ?
    H4 O4 H11D . . 103.2 ?
    C11 O4' H4' . . 109.5 ?
    C12 O5 H5 . . 109.5 ?
    H6A O6 H6B . . 108.4 ?
    N1 C1 C2 . . 126.4(7) ?
    N1 C1 H1 . . 116.8 ?
    C2 C1 H1 . . 116.8 ?
    C7 C2 C3 . . 118.8(7) ?
    C7 C2 C1 . . 118.0(7) ?
    C3 C2 C1 . . 123.1(6) ?
    O1 C3 C4 . . 118.7(7) ?
    O1 C3 C2 . . 124.4(6) ?
    C4 C3 C2 . . 116.9(7) ?
    O2 C4 C5 . . 125.6(8) ?
    O2 C4 C3 . . 112.8(7) ?
    C5 C4 C3 . . 121.6(9) ?
    C6 C5 C4 . . 119.7(9) ?
    C6 C5 H5A . . 120.1 ?
    C4 C5 H5A . . 120.1 ?
    C7 C6 C5 . . 120.5(8) ?
    C7 C6 H6 . . 119.8 ?
    C5 C6 H6 . . 119.8 ?
    C6 C7 C2 . . 122.3(9) ?
    C6 C7 H7 . . 118.9 ?
    C2 C7 H7 . . 118.9 ?
    O2 C8 H8A . . 109.5 ?
    O2 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    O2 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C11 C9 C10 . . 114.6(8) ?
    C11 C9 N1 . . 110.2(8) ?
    C10 C9 N1 . . 104.9(6) ?
    C11 C9 C12 . . 108.1(8) ?
    C10 C9 C12 . . 107.5(8) ?
    N1 C9 C12 . . 111.6(7) ?
    O3 C10 C9 . . 115.0(6) ?
    O3 C10 H10A . . 108.5 ?
    C9 C10 H10A . . 108.5 ?
    O3 C10 H10B . . 108.5 ?
    C9 C10 H10B . . 108.5 ?
    H10A C10 H10B . . 107.5 ?
    O4 C11 C9 . . 109.4(7) ?
    O4 C11 O4' . . 65.0(13) ?
    C9 C11 O4' . . 130.9(13) ?
    O4 C11 H11A . . 109.8 ?
    C9 C11 H11A . . 109.8 ?
    O4' C11 H11A . . 45.3 ?
    O4 C11 H11B . . 109.8 ?
    C9 C11 H11B . . 109.8 ?
    O4' C11 H11B . . 117.9 ?
    H11A C11 H11B . . 108.2 ?
    O4 C11 H11C . . 141.6 ?
    C9 C11 H11C . . 104.8 ?
    O4' C11 H11C . . 104.3 ?
    H11A C11 H11C . . 73.3 ?
    O4 C11 H11D . . 49.5 ?
    C9 C11 H11D . . 104.3 ?
    O4' C11 H11D . . 104.9 ?
    H11A C11 H11D . . 145.1 ?
    H11B C11 H11D . . 65.7 ?
    H11C C11 H11D . . 105.4 ?
    O5 C12 C9 . . 111.7(8) ?
    O5 C12 H12A . . 109.3 ?
    C9 C12 H12A . . 109.3 ?
    O5 C12 H12B . . 109.3 ?
    C9 C12 H12B . . 109.3 ?
    H12A C12 H12B . . 107.9 ?
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
    C1 C2 C3 C4 . . . . 176.2(7) ?
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
    O5 H5 N1 . 0.82 2.58 2.988(9) 112.3
    O4 H4 O6 4_455 0.82 1.94 2.714(8) 156.5
    O4' H4' O6 4_455 0.82 1.96 2.68(3) 147.6
    O6 H6A O1 12_767 0.85 1.95 2.803(7) 179.6
    O6 H6B O4 1_554 0.85 2.04 2.892(9) 179.5