##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# 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     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2013-01-22
_journal_date_accepted     2013-02-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      3
_journal_page_first     m154
_journal_page_last     m155
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536813003772
_journal_coeditor_code     ZQ2195
_publ_contact_author_name     'Dr. Kai-Long Zhong'
_publ_contact_author_address
;
Department of Applied Chemistry
Nanjing College of Chemical Technology
Nanjing 210048, People's Republic of China
;
_publ_contact_author_email     'zklong@tom.com'
_publ_contact_author_fax     '+86-025-58370621'
_publ_contact_author_phone     '+86-025-58371642'
_publ_section_title
;\
Poly[aqua(μ₂-4,4'-bipyridine-κ²N:N')(ethane-1,2-diol-\
κO)(μ₂-sulfato-κ²O:O')nickel(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Kai-Long Zhong'
;
Department of Applied Chemistry
Nanjing College of Chemical Technology
Nanjing 210048, People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
Poly[aqua(μ₂-4,4'-bipyridine-κ²N:N')(ethane-1,2-\
diol-κO)(μ₂-sulfato-κ²O:O')nickel(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H16 N2 Ni O7 S'
_chemical_formula_sum     'C12 H16 N2 Ni O7 S'
_chemical_formula_iupac     '[Ni (S O4) (C10 H8 N2) (C2 H6 O2) (H2 O)]'
_chemical_formula_weight     391.04
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     11.022(2)
_cell_length_b     22.606(5)
_cell_length_c     12.123(2)
_cell_angle_alpha     90.00
_cell_angle_beta     95.65(3)
_cell_angle_gamma     90.00
_cell_volume     3005.9(10)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     6950
_cell_measurement_theta_min     3.28
_cell_measurement_theta_max     27.50
_cell_measurement_temperature     223.15
_exptl_crystal_description     block
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.728
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1616
_exptl_absorpt_coefficient_mu     1.468
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(REQAB; Jacobson, 1998)'
_exptl_absorpt_correction_T_min     0.743
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details     ?
_diffrn_ambient_temperature     223.15
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'Graphite Monochromator'
_diffrn_measurement_device_type     'Rigaku Mercury CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     28.5714
_diffrn_reflns_number     8555
_diffrn_reflns_av_R_equivalents     0.0241
_diffrn_reflns_av_sigmaI/netI     0.0300
_diffrn_reflns_theta_min     3.28
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     15
_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 >
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     3420
_reflns_number_gt     2885
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0436
_refine_ls_R_factor_gt     0.0331
_refine_ls_wR_factor_gt     0.0812
_refine_ls_wR_factor_ref     0.0864
_refine_ls_goodness_of_fit_ref     1.055
_refine_ls_restrained_S_all     1.055
_refine_ls_number_reflns     3420
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0501P)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     0.558
_refine_diff_density_min     -0.409
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0014(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrystalClear (Rigaku, 2007)'
_computing_cell_refinement     'CrystalClear (Rigaku, 2007)'
_computing_data_reduction     'CrystalClear (Rigaku, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XP in 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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.5000 0.379715(14) 0.2500 0.01501(11) Uani d S 1 2 . .
    Ni Ni2 0.0000 0.378572(13) 0.2500 0.01544(11) Uani d S 1 2 . .
    S S1 0.23450(4) 0.39830(2) 0.10920(4) 0.01777(13) Uani d . 1 1 . .
    O O1 0.31124(12) 0.37951(6) 0.21319(12) 0.0197(3) Uani d . 1 1 . .
    O O1W 0.47576(13) 0.37522(5) 0.41787(12) 0.0234(3) Uani d . 1 1 . .
    H H1WA 0.4323 0.3957 0.4577 0.035 Uiso d R 1 1 . .
    H H1WB 0.5451 0.3772 0.4551 0.035 Uiso d R 1 1 . .
    O O2 0.10883(12) 0.37748(5) 0.11907(11) 0.0194(3) Uani d . 1 1 . .
    O O3 0.28195(13) 0.36860(7) 0.01488(13) 0.0289(4) Uani d . 1 1 . .
    O O4 0.23754(14) 0.46204(6) 0.09809(14) 0.0360(4) Uani d . 1 1 . .
    O O5 0.15466(13) 0.37609(6) 0.36000(12) 0.0233(3) Uani d . 1 1 . .
    H H5B 0.2169 0.3765 0.3282 0.028 Uiso calc R 1 1 . .
    O O6 0.30832(13) 0.43173(6) 0.52663(13) 0.0329(4) Uani d . 1 1 . .
    H H6A 0.2989 0.4663 0.5447 0.049 Uiso calc R 1 1 . .
    N N1 0.5000 0.28676(10) 0.2500 0.0188(5) Uani d S 1 2 . .
    N N2 0.5000 0.47137(10) 0.2500 0.0182(5) Uani d S 1 2 . .
    N N3 0.0000 0.28565(10) 0.2500 0.0213(5) Uani d S 1 2 . .
    N N4 0.0000 0.47128(10) 0.2500 0.0185(5) Uani d S 1 2 . .
    C C1 0.5000 0.16183(12) 0.2500 0.0188(6) Uani d S 1 2 . .
    C C2 0.43554(19) 0.19444(9) 0.16563(17) 0.0243(4) Uani d . 1 1 . .
    H H2A 0.3912 0.1750 0.1072 0.029 Uiso calc R 1 1 . .
    C C3 0.43763(19) 0.25555(9) 0.16891(18) 0.0245(4) Uani d . 1 1 . .
    H H3A 0.3935 0.2762 0.1119 0.029 Uiso calc R 1 1 . .
    C C4 0.58066(18) 0.50219(9) 0.19796(17) 0.0237(4) Uani d . 1 1 . .
    H H4A 0.6383 0.4815 0.1622 0.028 Uiso calc R 1 1 . .
    C C5 0.58292(18) 0.56309(8) 0.19449(17) 0.0233(4) Uani d . 1 1 . .
    H H5A 0.6395 0.5825 0.1553 0.028 Uiso calc R 1 1 . .
    C C6 0.5000 0.59546(12) 0.2500 0.0200(6) Uani d S 1 2 . .
    C C7 0.0000 0.16101(12) 0.2500 0.0215(6) Uani d S 1 2 . .
    C C8 0.0906(2) 0.19347(9) 0.2077(2) 0.0426(7) Uani d . 1 1 . .
    H H8A 0.1540 0.1741 0.1774 0.051 Uiso calc R 1 1 . .
    C C9 0.0880(2) 0.25446(10) 0.2101(2) 0.0419(6) Uani d . 1 1 . .
    H H9A 0.1515 0.2749 0.1821 0.050 Uiso calc R 1 1 . .
    C C10 0.0662(2) 0.50282(9) 0.32806(18) 0.0294(5) Uani d . 1 1 . .
    H H10A 0.1126 0.4824 0.3839 0.035 Uiso calc R 1 1 . .
    C C11 0.0692(2) 0.56365(9) 0.33016(18) 0.0282(5) Uani d . 1 1 . .
    H H11A 0.1180 0.5831 0.3857 0.034 Uiso calc R 1 1 . .
    C C12 0.0000 0.59610(12) 0.2500 0.0187(5) Uani d S 1 2 . .
    C C13 0.18041(19) 0.35033(9) 0.46738(18) 0.0274(5) Uani d . 1 1 . .
    H H13A 0.2502 0.3242 0.4675 0.033 Uiso calc R 1 1 . .
    H H13B 0.1111 0.3271 0.4854 0.033 Uiso calc R 1 1 . .
    C C14 0.2067(2) 0.39774(10) 0.55251(19) 0.0317(5) Uani d . 1 1 . .
    H H14A 0.1360 0.4232 0.5542 0.038 Uiso calc R 1 1 . .
    H H14B 0.2239 0.3800 0.6252 0.038 Uiso calc R 1 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
    Ni1 N2 . 2.072(2) y
    Ni1 O1W . 2.0809(15) y
    Ni1 O1W 2_655 2.0809(15) ?
    Ni1 O1 . 2.0844(14) y
    Ni1 O1 2_655 2.0844(14) ?
    Ni1 N1 . 2.101(2) y
    Ni2 O5 . 2.0591(15) y
    Ni2 O5 2 2.0591(15) ?
    Ni2 O2 2 2.0817(15) ?
    Ni2 O2 . 2.0817(15) y
    Ni2 N4 . 2.096(2) y
    Ni2 N3 . 2.101(2) y
    S1 O4 . 1.4480(15) ?
    S1 O3 . 1.4660(16) ?
    S1 O2 . 1.4788(14) ?
    S1 O1 . 1.5084(15) ?
    O1W H1WA . 0.8500 ?
    O1W H1WB . 0.8500 ?
    O5 C13 . 1.429(2) ?
    O5 H5B . 0.8200 ?
    O6 C14 . 1.419(3) ?
    O6 H6A . 0.8200 ?
    N1 C3 . 1.343(2) ?
    N1 C3 2_655 1.343(2) ?
    N2 C4 2_655 1.336(2) ?
    N2 C4 . 1.336(2) ?
    N3 C9 2 1.328(3) ?
    N3 C9 . 1.328(3) ?
    N4 C10 . 1.342(2) ?
    N4 C10 2 1.342(2) ?
    C1 C2 2_655 1.397(2) ?
    C1 C2 . 1.397(2) ?
    C1 C12 3_545 1.486(4) ?
    C2 C3 . 1.382(3) ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.378(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.395(2) ?
    C5 H5A . 0.9300 ?
    C6 C5 2_655 1.395(2) ?
    C6 C7 3 1.482(4) ?
    C7 C8 . 1.378(3) ?
    C7 C8 2 1.378(3) ?
    C7 C6 3_445 1.482(4) ?
    C8 C9 . 1.379(3) ?
    C8 H8A . 0.9300 ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.376(3) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.385(2) ?
    C11 H11A . 0.9300 ?
    C12 C11 2 1.385(2) ?
    C12 C1 3_455 1.486(4) ?
    C13 C14 . 1.496(3) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 H14A . 0.9700 ?
    C14 H14B . 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
    N2 Ni1 O1W . . 92.80(4) ?
    N2 Ni1 O1W . 2_655 92.80(4) ?
    O1W Ni1 O1W . 2_655 174.41(7) ?
    N2 Ni1 O1 . . 90.13(4) ?
    O1W Ni1 O1 . . 89.30(6) ?
    O1W Ni1 O1 2_655 . 90.69(6) ?
    N2 Ni1 O1 . 2_655 90.13(4) ?
    O1W Ni1 O1 . 2_655 90.69(6) ?
    O1W Ni1 O1 2_655 2_655 89.30(6) ?
    O1 Ni1 O1 . 2_655 179.74(7) ?
    N2 Ni1 N1 . . 180.0 ?
    O1W Ni1 N1 . . 87.20(4) ?
    O1W Ni1 N1 2_655 . 87.20(4) ?
    O1 Ni1 N1 . . 89.87(4) ?
    O1 Ni1 N1 2_655 . 89.87(4) ?
    O5 Ni2 O5 . 2 176.88(7) ?
    O5 Ni2 O2 . 2 90.48(6) ?
    O5 Ni2 O2 2 2 89.49(6) ?
    O5 Ni2 O2 . . 89.49(6) ?
    O5 Ni2 O2 2 . 90.48(6) ?
    O2 Ni2 O2 2 . 178.64(7) ?
    O5 Ni2 N4 . . 91.56(4) ?
    O5 Ni2 N4 2 . 91.56(4) ?
    O2 Ni2 N4 2 . 90.68(3) ?
    O2 Ni2 N4 . . 90.68(3) ?
    O5 Ni2 N3 . . 88.44(4) ?
    O5 Ni2 N3 2 . 88.44(4) ?
    O2 Ni2 N3 2 . 89.32(3) ?
    O2 Ni2 N3 . . 89.32(3) ?
    N4 Ni2 N3 . . 180.0 ?
    O4 S1 O3 . . 111.71(10) ?
    O4 S1 O2 . . 110.77(8) ?
    O3 S1 O2 . . 109.04(9) ?
    O4 S1 O1 . . 109.99(8) ?
    O3 S1 O1 . . 108.01(8) ?
    O2 S1 O1 . . 107.18(8) ?
    S1 O1 Ni1 . . 130.10(9) ?
    Ni1 O1W H1WA . . 131.5 ?
    Ni1 O1W H1WB . . 108.7 ?
    H1WA O1W H1WB . . 101.4 ?
    S1 O2 Ni2 . . 132.26(9) ?
    C13 O5 Ni2 . . 132.74(12) ?
    C13 O5 H5B . . 109.5 ?
    Ni2 O5 H5B . . 111.9 ?
    C14 O6 H6A . . 109.5 ?
    C3 N1 C3 . 2_655 116.6(2) ?
    C3 N1 Ni1 . . 121.69(12) ?
    C3 N1 Ni1 2_655 . 121.69(12) ?
    C4 N2 C4 2_655 . 117.1(2) ?
    C4 N2 Ni1 2_655 . 121.44(12) ?
    C4 N2 Ni1 . . 121.44(12) ?
    C9 N3 C9 2 . 115.9(3) ?
    C9 N3 Ni2 2 . 122.06(13) ?
    C9 N3 Ni2 . . 122.06(13) ?
    C10 N4 C10 . 2 115.8(2) ?
    C10 N4 Ni2 . . 122.10(12) ?
    C10 N4 Ni2 2 . 122.10(12) ?
    C2 C1 C2 2_655 . 116.3(2) ?
    C2 C1 C12 2_655 3_545 121.85(12) ?
    C2 C1 C12 . 3_545 121.85(12) ?
    C3 C2 C1 . . 120.03(18) ?
    C3 C2 H2A . . 120.0 ?
    C1 C2 H2A . . 120.0 ?
    N1 C3 C2 . . 123.50(18) ?
    N1 C3 H3A . . 118.2 ?
    C2 C3 H3A . . 118.2 ?
    N2 C4 C5 . . 123.4(2) ?
    N2 C4 H4A . . 118.3 ?
    C5 C4 H4A . . 118.3 ?
    C4 C5 C6 . . 119.7(2) ?
    C4 C5 H5A . . 120.2 ?
    C6 C5 H5A . . 120.2 ?
    C5 C6 C5 2_655 . 116.7(3) ?
    C5 C6 C7 2_655 3 121.66(13) ?
    C5 C6 C7 . 3 121.66(13) ?
    C8 C7 C8 . 2 115.6(3) ?
    C8 C7 C6 . 3_445 122.18(13) ?
    C8 C7 C6 2 3_445 122.18(13) ?
    C7 C8 C9 . . 120.5(2) ?
    C7 C8 H8A . . 119.8 ?
    C9 C8 H8A . . 119.8 ?
    N3 C9 C8 . . 123.7(2) ?
    N3 C9 H9A . . 118.1 ?
    C8 C9 H9A . . 118.1 ?
    N4 C10 C11 . . 123.70(19) ?
    N4 C10 H10A . . 118.2 ?
    C11 C10 H10A . . 118.2 ?
    C10 C11 C12 . . 120.37(19) ?
    C10 C11 H11A . . 119.8 ?
    C12 C11 H11A . . 119.8 ?
    C11 C12 C11 2 . 116.1(3) ?
    C11 C12 C1 2 3_455 121.97(13) ?
    C11 C12 C1 . 3_455 121.97(13) ?
    O5 C13 C14 . . 110.12(17) ?
    O5 C13 H13A . . 109.6 ?
    C14 C13 H13A . . 109.6 ?
    O5 C13 H13B . . 109.6 ?
    C14 C13 H13B . . 109.6 ?
    H13A C13 H13B . . 108.2 ?
    O6 C14 C13 . . 109.80(18) ?
    O6 C14 H14A . . 109.7 ?
    C13 C14 H14A . . 109.7 ?
    O6 C14 H14B . . 109.7 ?
    C13 C14 H14B . . 109.7 ?
    H14A C14 H14B . . 108.2 ?
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
    O4 S1 O1 Ni1 . . . . -70.98(12) ?
    O3 S1 O1 Ni1 . . . . 51.16(12) ?
    O2 S1 O1 Ni1 . . . . 168.52(9) ?
    N2 Ni1 O1 S1 . . . . 68.28(10) ?
    O1W Ni1 O1 S1 . . . . 161.08(10) ?
    O1W Ni1 O1 S1 2_655 . . . -24.52(10) ?
    N1 Ni1 O1 S1 . . . . -111.72(10) ?
    O4 S1 O2 Ni2 . . . . -76.72(13) ?
    O3 S1 O2 Ni2 . . . . 159.96(10) ?
    O1 S1 O2 Ni2 . . . . 43.28(12) ?
    O5 Ni2 O2 S1 . . . . -27.71(11) ?
    O5 Ni2 O2 S1 2 . . . 155.42(10) ?
    N4 Ni2 O2 S1 . . . . 63.85(10) ?
    N3 Ni2 O2 S1 . . . . -116.15(10) ?
    O2 Ni2 O5 C13 2 . . . 31.31(16) ?
    O2 Ni2 O5 C13 . . . . -147.33(16) ?
    N4 Ni2 O5 C13 . . . . 122.01(16) ?
    N3 Ni2 O5 C13 . . . . -57.99(16) ?
    O1W Ni1 N1 C3 . . . . 135.88(12) ?
    O1W Ni1 N1 C3 2_655 . . . -44.12(12) ?
    O1 Ni1 N1 C3 . . . . 46.58(12) ?
    O1 Ni1 N1 C3 2_655 . . . -133.42(12) ?
    O1W Ni1 N1 C3 . . . 2_655 -44.12(12) ?
    O1W Ni1 N1 C3 2_655 . . 2_655 135.88(12) ?
    O1 Ni1 N1 C3 . . . 2_655 -133.42(12) ?
    O1 Ni1 N1 C3 2_655 . . 2_655 46.58(12) ?
    O1W Ni1 N2 C4 . . . 2_655 -43.57(11) ?
    O1W Ni1 N2 C4 2_655 . . 2_655 136.43(11) ?
    O1 Ni1 N2 C4 . . . 2_655 45.73(11) ?
    O1 Ni1 N2 C4 2_655 . . 2_655 -134.27(11) ?
    O1W Ni1 N2 C4 . . . . 136.43(11) ?
    O1W Ni1 N2 C4 2_655 . . . -43.57(11) ?
    O1 Ni1 N2 C4 . . . . -134.27(11) ?
    O1 Ni1 N2 C4 2_655 . . . 45.73(11) ?
    O5 Ni2 N3 C9 . . . 2 114.53(16) ?
    O5 Ni2 N3 C9 2 . . 2 -65.47(16) ?
    O2 Ni2 N3 C9 2 . . 2 24.04(16) ?
    O2 Ni2 N3 C9 . . . 2 -155.96(16) ?
    O5 Ni2 N3 C9 . . . . -65.47(16) ?
    O5 Ni2 N3 C9 2 . . . 114.53(16) ?
    O2 Ni2 N3 C9 2 . . . -155.96(16) ?
    O2 Ni2 N3 C9 . . . . 24.04(16) ?
    O5 Ni2 N4 C10 . . . . -15.81(13) ?
    O5 Ni2 N4 C10 2 . . . 164.19(13) ?
    O2 Ni2 N4 C10 2 . . . 74.68(13) ?
    O2 Ni2 N4 C10 . . . . -105.32(13) ?
    O5 Ni2 N4 C10 . . . 2 164.19(13) ?
    O5 Ni2 N4 C10 2 . . 2 -15.81(13) ?
    O2 Ni2 N4 C10 2 . . 2 -105.32(13) ?
    O2 Ni2 N4 C10 . . . 2 74.68(13) ?
    C2 C1 C2 C3 2_655 . . . -0.18(15) ?
    C12 C1 C2 C3 3_545 . . . 179.82(15) ?
    C3 N1 C3 C2 2_655 . . . -0.20(16) ?
    Ni1 N1 C3 C2 . . . . 179.80(16) ?
    C1 C2 C3 N1 . . . . 0.4(3) ?
    C4 N2 C4 C5 2_655 . . . -0.94(14) ?
    Ni1 N2 C4 C5 . . . . 179.06(14) ?
    N2 C4 C5 C6 . . . . 1.9(3) ?
    C4 C5 C6 C5 . . . 2_655 -0.87(13) ?
    C4 C5 C6 C7 . . . 3 179.13(13) ?
    C8 C7 C8 C9 2 . . . 0.6(2) ?
    C6 C7 C8 C9 3_445 . . . -179.4(2) ?
    C9 N3 C9 C8 2 . . . 0.6(2) ?
    Ni2 N3 C9 C8 . . . . -179.4(2) ?
    C7 C8 C9 N3 . . . . -1.2(4) ?
    C10 N4 C10 C11 2 . . . -0.58(17) ?
    Ni2 N4 C10 C11 . . . . 179.42(17) ?
    N4 C10 C11 C12 . . . . 1.2(3) ?
    C10 C11 C12 C11 . . . 2 -0.54(16) ?
    C10 C11 C12 C1 . . . 3_455 179.46(16) ?
    Ni2 O5 C13 C14 . . . . -114.44(17) ?
    O5 C13 C14 O6 . . . . -59.5(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
    O6 H6A O4 6_566 0.82 1.89 2.694(2) 164.6
    O5 H5B O1 . 0.82 1.82 2.599(2) 158.2
    O1W H1WA O6 . 0.85 1.86 2.693(2) 167.1
    O1W H1WB O3 2_655 0.85 1.91 2.718(2) 157.3
