# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Marcetta Darensbourg'
_publ_contact_author_email       MARCETTA@MAIL.CHEM.TAMU.EDU

_publ_section_title              
;
Zinc/Nickel Exchange and Ligand Cannibalism
in N2S2O1,2 Donor Ligand Sets
;
loop_
_publ_author_name
'Marcetta Darensbourg'
'Elky Almaraz'
'N. S. P. Bhuvanesh'
'Jason A. Denny'
'William S. Foley'
;
J.H.Reibenspies
;

# Attachment 'mdbG.cif'

data_mdbg
_database_code_depnum_ccdc_archive 'CCDC 740148'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H30 N2 O6 S2 Zn'
_chemical_formula_weight         463.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5042(14)
_cell_length_b                   8.0905(15)
_cell_length_c                   16.774(4)
_cell_angle_alpha                78.684(11)
_cell_angle_beta                 81.945(11)
_cell_angle_gamma                86.515(10)
_cell_volume                     988.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5227
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      60.72

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    4.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10661
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         61.10
_reflns_number_total             2855
_reflns_number_gt                2503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_cell_refinement       
;
CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.9696P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2855
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26752(5) 0.87276(5) 0.27497(2) 0.01771(16) Uani 1 1 d . . .
S1 S 0.43908(10) 0.87155(10) 0.39618(5) 0.0214(2) Uani 1 1 d . . .
S2 S 0.27816(14) 1.15332(11) 0.16791(5) 0.0359(3) Uani 1 1 d . . .
C1 C 0.3272(4) 0.6816(4) 0.4552(2) 0.0244(7) Uani 1 1 d . . .
H1A H 0.3951 0.6306 0.5010 0.029 Uiso 1 1 calc R . .
H1B H 0.2042 0.7127 0.4787 0.029 Uiso 1 1 calc R . .
C2 C 0.3167(4) 0.5542(4) 0.4005(2) 0.0254(7) Uani 1 1 d . . .
H2A H 0.4392 0.5286 0.3744 0.030 Uiso 1 1 calc R . .
H2B H 0.2684 0.4481 0.4345 0.030 Uiso 1 1 calc R . .
C3 C 0.2288(5) 0.5161(4) 0.2711(2) 0.0286(8) Uani 1 1 d . . .
H3A H 0.1624 0.4105 0.2901 0.034 Uiso 1 1 calc R . .
H3B H 0.3585 0.4852 0.2606 0.034 Uiso 1 1 calc R . .
C4 C 0.1653(5) 0.6107(4) 0.1910(2) 0.0312(8) Uani 1 1 d . . .
H4A H 0.2660 0.6143 0.1458 0.037 Uiso 1 1 calc R . .
H4B H 0.0667 0.5490 0.1778 0.037 Uiso 1 1 calc R . .
C5 C 0.0071(4) 0.6192(4) 0.3746(2) 0.0312(8) Uani 1 1 d . . .
H5A H -0.0162 0.5118 0.4138 0.037 Uiso 1 1 calc R . .
H5B H -0.0147 0.7121 0.4057 0.037 Uiso 1 1 calc R . .
C6 C -0.1215(5) 0.6411(5) 0.3120(2) 0.0365(9) Uani 1 1 d . . .
H6A H -0.2449 0.6560 0.3401 0.044 Uiso 1 1 calc R . .
H6B H -0.1176 0.5358 0.2900 0.044 Uiso 1 1 calc R . .
C7 C -0.0874(4) 0.7860(4) 0.2411(2) 0.0308(8) Uani 1 1 d . . .
H7A H -0.1722 0.7813 0.2015 0.037 Uiso 1 1 calc R . .
H7B H -0.1137 0.8928 0.2616 0.037 Uiso 1 1 calc R . .
C8 C 0.1134(5) 0.8976(5) 0.1146(2) 0.0308(8) Uani 1 1 d . . .
H8A H 0.0140 0.8727 0.0862 0.037 Uiso 1 1 calc R . .
H8B H 0.2282 0.8690 0.0825 0.037 Uiso 1 1 calc R . .
C9 C 0.1060(5) 1.0866(4) 0.1161(2) 0.0305(8) Uani 1 1 d . . .
H9A H -0.0137 1.1168 0.1436 0.037 Uiso 1 1 calc R . .
H9B H 0.1179 1.1500 0.0589 0.037 Uiso 1 1 calc R . .
C10 C 0.2995(4) 1.0386(4) 0.4330(2) 0.0214(7) Uani 1 1 d . . .
H10A H 0.2744 1.0083 0.4935 0.026 Uiso 1 1 calc R . .
H10B H 0.3688 1.1430 0.4194 0.026 Uiso 1 1 calc R . .
C11 C 0.1204(4) 1.0764(4) 0.39869(19) 0.0196(7) Uani 1 1 d . . .
C12 C 0.4807(5) 1.0967(6) 0.1071(2) 0.0497(12) Uani 1 1 d . . .
H12A H 0.4601 1.1199 0.0489 0.060 Uiso 1 1 calc R . .
H12B H 0.5772 1.1707 0.1123 0.060 Uiso 1 1 calc R . .
C13 C 0.5478(4) 0.9126(6) 0.1293(2) 0.0418(11) Uani 1 1 d . . .
O2 O 0.4919(3) 0.8235(3) 0.19837(15) 0.0333(6) Uani 1 1 d . . .
O4 O 0.6601(3) 0.8624(5) 0.07652(17) 0.0673(11) Uani 1 1 d . . .
N1 N 0.2004(3) 0.6182(3) 0.33630(17) 0.0222(6) Uani 1 1 d . . .
N2 N 0.0993(4) 0.7892(3) 0.19714(17) 0.0262(6) Uani 1 1 d . . .
O1 O 0.0850(3) 1.0052(3) 0.34274(13) 0.0228(5) Uani 1 1 d . . .
O3 O 0.0180(3) 1.1829(3) 0.42864(14) 0.0240(5) Uani 1 1 d . . .
C14 C 0.3010(5) 0.7614(5) 0.7176(2) 0.0353(9) Uani 1 1 d . . .
H14A H 0.3580 0.8620 0.7216 0.053 Uiso 1 1 d R . .
H14B H 0.3611 0.6648 0.7467 0.053 Uiso 1 1 d R . .
H14C H 0.1770 0.7661 0.7411 0.053 Uiso 1 1 d R . .
O14 O 0.3115(3) 0.7485(3) 0.63430(15) 0.0326(6) Uani 1 1 d . . .
H14 H 0.2149 0.7799 0.6178 0.049 Uiso 1 1 d R . .
C15 C 0.7548(11) 0.4755(8) 0.0293(4) 0.0953(15) Uani 0.650(6) 1 d P A 1
H15A H 0.6694 0.5271 -0.0065 0.143 Uiso 0.650(6) 1 d PR A 1
H15B H 0.8678 0.5298 0.0125 0.143 Uiso 0.650(6) 1 d PR A 1
H15C H 0.7713 0.3580 0.0266 0.143 Uiso 0.650(6) 1 d PR A 1
O15 O 0.7018(11) 0.4903(8) 0.0994(4) 0.0953(15) Uani 0.650(6) 1 d P A 1
H15 H 0.5961 0.5239 0.1019 0.143 Uiso 0.650(6) 1 d PR A 1
C15A C 0.7548(11) 0.4755(8) 0.0293(4) 0.0953(15) Uani 0.350(6) 1 d P A 2
H15D H 0.6869 0.3827 0.0586 0.143 Uiso 0.350(6) 1 d PR A 2
H15E H 0.6902 0.5451 -0.0102 0.143 Uiso 0.350(6) 1 d PR A 2
H15F H 0.8664 0.4335 0.0013 0.143 Uiso 0.350(6) 1 d PR A 2
O15A O 0.804(2) 0.5778(15) 0.0868(7) 0.0953(15) Uani 0.350(6) 1 d P A 2
H15G H 0.8216 0.6751 0.0628 0.143 Uiso 0.350(6) 1 d PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0153(2) 0.0212(3) 0.0174(3) -0.00649(18) -0.00027(17) -0.00159(16)
S1 0.0189(4) 0.0241(4) 0.0222(5) -0.0076(3) -0.0023(3) 0.0009(3)
S2 0.0547(6) 0.0326(5) 0.0210(5) -0.0019(4) -0.0064(4) -0.0131(4)
C1 0.0307(17) 0.0211(16) 0.0199(18) -0.0034(14) -0.0012(14) 0.0033(13)
C2 0.0275(17) 0.0214(16) 0.0264(19) -0.0057(14) -0.0004(15) 0.0025(14)
C3 0.0326(19) 0.0227(17) 0.034(2) -0.0121(16) -0.0068(16) 0.0027(14)
C4 0.0298(18) 0.0339(19) 0.031(2) -0.0105(16) -0.0053(15) 0.0050(15)
C5 0.0250(18) 0.0237(17) 0.042(2) -0.0060(16) 0.0048(16) -0.0039(14)
C6 0.0275(19) 0.039(2) 0.043(2) -0.0086(18) 0.0008(17) -0.0077(16)
C7 0.0198(17) 0.0345(19) 0.041(2) -0.0140(17) -0.0066(15) 0.0013(14)
C8 0.0272(17) 0.041(2) 0.026(2) -0.0088(17) -0.0062(15) -0.0019(15)
C9 0.0321(19) 0.0348(19) 0.0236(19) -0.0056(16) -0.0029(15) 0.0049(15)
C10 0.0246(16) 0.0196(16) 0.0214(18) -0.0076(14) -0.0025(13) -0.0004(13)
C11 0.0220(16) 0.0171(15) 0.0181(17) -0.0003(14) 0.0004(13) -0.0051(13)
C12 0.038(2) 0.088(3) 0.020(2) 0.007(2) -0.0044(17) -0.030(2)
C13 0.0136(16) 0.097(3) 0.017(2) -0.011(2) -0.0046(15) -0.0073(19)
O2 0.0182(11) 0.0595(16) 0.0231(14) -0.0133(12) 0.0015(10) -0.0009(11)
O4 0.0236(14) 0.157(4) 0.0195(16) -0.0193(19) -0.0013(12) 0.0135(17)
N1 0.0198(13) 0.0200(13) 0.0273(16) -0.0075(12) -0.0009(12) 0.0000(11)
N2 0.0261(14) 0.0299(15) 0.0236(16) -0.0046(13) -0.0050(12) -0.0057(12)
O1 0.0224(11) 0.0255(11) 0.0227(13) -0.0110(10) -0.0033(9) 0.0035(9)
O3 0.0269(12) 0.0206(11) 0.0244(13) -0.0083(10) 0.0010(10) 0.0028(9)
C14 0.038(2) 0.036(2) 0.032(2) -0.0080(17) -0.0096(17) 0.0044(16)
O14 0.0265(12) 0.0422(14) 0.0303(14) -0.0098(12) -0.0045(10) 0.0011(11)
C15 0.151(4) 0.068(3) 0.064(3) 0.008(2) -0.017(3) -0.036(2)
O15 0.151(4) 0.068(3) 0.064(3) 0.008(2) -0.017(3) -0.036(2)
C15A 0.151(4) 0.068(3) 0.064(3) 0.008(2) -0.017(3) -0.036(2)
O15A 0.151(4) 0.068(3) 0.064(3) 0.008(2) -0.017(3) -0.036(2)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.039(2) . ?
Zn1 O1 2.044(2) . ?
Zn1 N2 2.160(3) . ?
Zn1 N1 2.168(3) . ?
Zn1 S1 2.5525(10) . ?
Zn1 S2 2.6012(11) . ?
S1 C10 1.811(3) . ?
S1 C1 1.836(3) . ?
S2 C12 1.796(4) . ?
S2 C9 1.816(4) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.477(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.481(4) . ?
C3 C4 1.532(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.516(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(5) . ?
C5 N1 1.502(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.503(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.488(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.480(5) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O3 1.251(4) . ?
C11 O1 1.259(4) . ?
C12 C13 1.534(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.245(5) . ?
C13 O2 1.269(5) . ?
C14 O14 1.412(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O14 H14 0.8200 . ?
C15 O15 1.214(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9466 . ?
C15 H15E 0.9492 . ?
C15 H15F 0.9774 . ?
O15 H15 0.8200 . ?
O15 H15D 1.2270 . ?
O15A H15G 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 159.14(10) . . ?
O2 Zn1 N2 90.33(10) . . ?
O1 Zn1 N2 101.50(10) . . ?
O2 Zn1 N1 100.10(10) . . ?
O1 Zn1 N1 99.47(9) . . ?
N2 Zn1 N1 75.61(11) . . ?
O2 Zn1 S1 94.21(7) . . ?
O1 Zn1 S1 80.50(7) . . ?
N2 Zn1 S1 160.18(8) . . ?
N1 Zn1 S1 84.60(8) . . ?
O2 Zn1 S2 80.26(8) . . ?
O1 Zn1 S2 83.70(7) . . ?
N2 Zn1 S2 84.98(8) . . ?
N1 Zn1 S2 160.58(8) . . ?
S1 Zn1 S2 114.80(3) . . ?
C10 S1 C1 102.14(14) . . ?
C10 S1 Zn1 94.34(11) . . ?
C1 S1 Zn1 91.83(11) . . ?
C12 S2 C9 101.66(17) . . ?
C12 S2 Zn1 95.33(15) . . ?
C9 S2 Zn1 92.05(12) . . ?
C2 C1 S1 110.5(2) . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 111.5(3) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 112.2(3) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N2 C4 C3 111.7(3) . . ?
N2 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 N1 112.4(3) . . ?
C6 C5 H5A 109.1 . . ?
N1 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N1 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 115.8(3) . . ?
C5 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
C7 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 C6 114.6(3) . . ?
N2 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N2 C8 C9 113.6(3) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 S2 114.5(3) . . ?
C8 C9 H9A 108.6 . . ?
S2 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
S2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 S1 115.5(2) . . ?
C11 C10 H10A 108.4 . . ?
S1 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
S1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
O3 C11 O1 124.2(3) . . ?
O3 C11 C10 115.5(3) . . ?
O1 C11 C10 120.3(3) . . ?
C13 C12 S2 115.5(3) . . ?
C13 C12 H12A 108.4 . . ?
S2 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
S2 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
O4 C13 O2 124.3(5) . . ?
O4 C13 C12 115.5(4) . . ?
O2 C13 C12 120.2(3) . . ?
C13 O2 Zn1 126.3(3) . . ?
C2 N1 C3 110.9(2) . . ?
C2 N1 C5 109.4(3) . . ?
C3 N1 C5 111.3(2) . . ?
C2 N1 Zn1 111.10(18) . . ?
C3 N1 Zn1 105.4(2) . . ?
C5 N1 Zn1 108.69(19) . . ?
C8 N2 C7 112.7(3) . . ?
C8 N2 C4 110.3(3) . . ?
C7 N2 C4 109.3(3) . . ?
C8 N2 Zn1 111.9(2) . . ?
C7 N2 Zn1 106.6(2) . . ?
C4 N2 Zn1 105.7(2) . . ?
C11 O1 Zn1 125.1(2) . . ?
O14 C14 H14A 109.5 . . ?
O14 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
O14 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 O14 H14 109.4 . . ?
O15 C15 H15A 110.3 . . ?
O15 C15 H15B 108.6 . . ?
H15A C15 H15B 109.5 . . ?
O15 C15 H15C 109.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O15 C15 H15D 67.9 . . ?
H15A C15 H15D 98.7 . . ?
H15B C15 H15D 150.5 . . ?
H15C C15 H15D 50.5 . . ?
O15 C15 H15E 113.7 . . ?
H15A C15 H15E 12.9 . . ?
H15B C15 H15E 96.8 . . ?
H15C C15 H15E 117.7 . . ?
H15D C15 H15E 111.6 . . ?
O15 C15 H15F 134.9 . . ?
H15A C15 H15F 114.5 . . ?
H15B C15 H15F 51.2 . . ?
H15C C15 H15F 59.7 . . ?
H15D C15 H15F 109.1 . . ?
H15E C15 H15F 108.9 . . ?
C15 O15 H15 108.6 . . ?
C15 O15 H15D 45.6 . . ?
H15 O15 H15D 96.0 . . ?
H15B O15A H15G 86.6 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 S1 C10 143.88(13) . . . . ?
O1 Zn1 S1 C10 -15.79(12) . . . . ?
N2 Zn1 S1 C10 -113.4(2) . . . . ?
N1 Zn1 S1 C10 -116.35(12) . . . . ?
S2 Zn1 S1 C10 62.68(11) . . . . ?
O2 Zn1 S1 C1 -113.79(13) . . . . ?
O1 Zn1 S1 C1 86.54(12) . . . . ?
N2 Zn1 S1 C1 -11.0(2) . . . . ?
N1 Zn1 S1 C1 -14.03(12) . . . . ?
S2 Zn1 S1 C1 165.00(10) . . . . ?
O2 Zn1 S2 C12 -1.52(14) . . . . ?
O1 Zn1 S2 C12 165.10(15) . . . . ?
N2 Zn1 S2 C12 -92.72(15) . . . . ?
N1 Zn1 S2 C12 -94.3(2) . . . . ?
S1 Zn1 S2 C12 88.63(14) . . . . ?
O2 Zn1 S2 C9 100.40(13) . . . . ?
O1 Zn1 S2 C9 -92.99(13) . . . . ?
N2 Zn1 S2 C9 9.20(13) . . . . ?
N1 Zn1 S2 C9 7.6(2) . . . . ?
S1 Zn1 S2 C9 -169.45(11) . . . . ?
C10 S1 C1 C2 137.4(2) . . . . ?
Zn1 S1 C1 C2 42.5(2) . . . . ?
S1 C1 C2 N1 -65.2(3) . . . . ?
N1 C3 C4 N2 3.4(4) . . . . ?
N1 C5 C6 C7 -50.6(4) . . . . ?
C5 C6 C7 N2 52.9(4) . . . . ?
N2 C8 C9 S2 57.6(3) . . . . ?
C12 S2 C9 C8 60.9(3) . . . . ?
Zn1 S2 C9 C8 -35.0(2) . . . . ?
C1 S1 C10 C11 -76.7(3) . . . . ?
Zn1 S1 C10 C11 16.1(2) . . . . ?
S1 C10 C11 O3 174.8(2) . . . . ?
S1 C10 C11 O1 -6.6(4) . . . . ?
C9 S2 C12 C13 -84.0(3) . . . . ?
Zn1 S2 C12 C13 9.2(3) . . . . ?
S2 C12 C13 O4 163.5(3) . . . . ?
S2 C12 C13 O2 -18.0(4) . . . . ?
O4 C13 O2 Zn1 -163.5(3) . . . . ?
C12 C13 O2 Zn1 18.1(5) . . . . ?
O1 Zn1 O2 C13 -48.9(4) . . . . ?
N2 Zn1 O2 C13 76.2(3) . . . . ?
N1 Zn1 O2 C13 151.6(3) . . . . ?
S1 Zn1 O2 C13 -123.1(3) . . . . ?
S2 Zn1 O2 C13 -8.7(3) . . . . ?
C1 C2 N1 C3 164.9(3) . . . . ?
C1 C2 N1 C5 -71.9(3) . . . . ?
C1 C2 N1 Zn1 48.0(3) . . . . ?
C4 C3 N1 C2 -159.8(3) . . . . ?
C4 C3 N1 C5 78.2(3) . . . . ?
C4 C3 N1 Zn1 -39.5(3) . . . . ?
C6 C5 N1 C2 -165.8(3) . . . . ?
C6 C5 N1 C3 -42.8(4) . . . . ?
C6 C5 N1 Zn1 72.8(3) . . . . ?
O2 Zn1 N1 C2 78.5(2) . . . . ?
O1 Zn1 N1 C2 -94.20(19) . . . . ?
N2 Zn1 N1 C2 166.2(2) . . . . ?
S1 Zn1 N1 C2 -14.80(18) . . . . ?
S2 Zn1 N1 C2 167.85(17) . . . . ?
O2 Zn1 N1 C3 -41.7(2) . . . . ?
O1 Zn1 N1 C3 145.61(19) . . . . ?
N2 Zn1 N1 C3 46.1(2) . . . . ?
S1 Zn1 N1 C3 -134.99(19) . . . . ?
S2 Zn1 N1 C3 47.7(3) . . . . ?
O2 Zn1 N1 C5 -161.1(2) . . . . ?
O1 Zn1 N1 C5 26.2(2) . . . . ?
N2 Zn1 N1 C5 -73.4(2) . . . . ?
S1 Zn1 N1 C5 105.6(2) . . . . ?
S2 Zn1 N1 C5 -71.8(3) . . . . ?
C9 C8 N2 C7 75.3(3) . . . . ?
C9 C8 N2 C4 -162.2(3) . . . . ?
C9 C8 N2 Zn1 -44.8(3) . . . . ?
C6 C7 N2 C8 162.1(3) . . . . ?
C6 C7 N2 C4 39.1(4) . . . . ?
C6 C7 N2 Zn1 -74.8(3) . . . . ?
C3 C4 N2 C8 155.8(3) . . . . ?
C3 C4 N2 C7 -79.8(3) . . . . ?
C3 C4 N2 Zn1 34.6(3) . . . . ?
O2 Zn1 N2 C8 -63.6(2) . . . . ?
O1 Zn1 N2 C8 99.1(2) . . . . ?
N1 Zn1 N2 C8 -164.0(2) . . . . ?
S1 Zn1 N2 C8 -167.07(17) . . . . ?
S2 Zn1 N2 C8 16.5(2) . . . . ?
O2 Zn1 N2 C7 172.7(2) . . . . ?
O1 Zn1 N2 C7 -24.6(2) . . . . ?
N1 Zn1 N2 C7 72.4(2) . . . . ?
S1 Zn1 N2 C7 69.3(3) . . . . ?
S2 Zn1 N2 C7 -107.1(2) . . . . ?
O2 Zn1 N2 C4 56.4(2) . . . . ?
O1 Zn1 N2 C4 -140.9(2) . . . . ?
N1 Zn1 N2 C4 -43.9(2) . . . . ?
S1 Zn1 N2 C4 -47.0(3) . . . . ?
S2 Zn1 N2 C4 136.6(2) . . . . ?
O3 C11 O1 Zn1 165.6(2) . . . . ?
C10 C11 O1 Zn1 -12.8(4) . . . . ?
O2 Zn1 O1 C11 -58.0(4) . . . . ?
N2 Zn1 O1 C11 178.6(2) . . . . ?
N1 Zn1 O1 C11 101.5(2) . . . . ?
S1 Zn1 O1 C11 18.7(2) . . . . ?
S2 Zn1 O1 C11 -97.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        61.10
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075


# Attachment 'elk.cif'

data_elk
_database_code_depnum_ccdc_archive 'CCDC 740149'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H28 N2 Ni O7 S2'
_chemical_formula_weight         447.20

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.731(2)
_cell_length_b                   7.703(2)
_cell_length_c                   30.984(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.282(5)
_cell_angle_gamma                90.00
_cell_volume                     1845.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13381
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5842
_reflns_number_gt                5402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+9.8511P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         5842
_refine_ls_number_parameters     452
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.03981(13) 0.78339(13) -0.37657(3) 0.0246(3) Uani 1 1 d . . .
S1 S -0.0850(3) 1.0170(3) -0.42675(7) 0.0270(5) Uani 1 1 d . . .
S2 S -0.2783(2) 0.7956(3) -0.32765(7) 0.0277(5) Uani 1 1 d . . .
O1 O -0.1932(8) 0.6503(8) -0.42028(18) 0.0274(12) Uani 1 1 d U . .
O2 O 0.0741(7) 0.9491(9) -0.33347(19) 0.0275(13) Uani 1 1 d U . .
O3 O -0.3792(7) 0.6524(7) -0.47441(17) 0.0224(12) Uani 1 1 d U . .
O4 O 0.0697(7) 1.1096(7) -0.27399(18) 0.0225(13) Uani 1 1 d U . .
N1 N 0.1969(9) 0.7460(10) -0.4107(2) 0.0284(13) Uani 1 1 d U . .
N2 N 0.0697(10) 0.5802(9) -0.3435(2) 0.0277(13) Uani 1 1 d U . .
C1 C -0.2809(10) 0.7237(10) -0.4481(2) 0.0180(13) Uani 1 1 d U . .
C2 C -0.2718(13) 0.9184(11) -0.4523(3) 0.0282(17) Uani 1 1 d U . .
H2A H -0.3775 0.9690 -0.4395 0.034 Uiso 1 1 calc R . .
H2B H -0.2713 0.9488 -0.4833 0.034 Uiso 1 1 calc R . .
C3 C 0.0800(11) 0.9464(12) -0.4655(2) 0.0274(16) Uani 1 1 d U . .
H3A H 0.0374 0.8463 -0.4825 0.033 Uiso 1 1 calc R . .
H3B H 0.1085 1.0420 -0.4856 0.033 Uiso 1 1 calc R . .
C4 C 0.2382(11) 0.8954(12) -0.4394(3) 0.0286(15) Uani 1 1 d U . .
H4A H 0.3334 0.8631 -0.4590 0.034 Uiso 1 1 calc R . .
H4B H 0.2771 0.9953 -0.4217 0.034 Uiso 1 1 calc R . .
C5 C 0.1879(12) 0.5809(12) -0.4356(3) 0.0301(15) Uani 1 1 d U . .
H5A H 0.2907 0.5734 -0.4545 0.036 Uiso 1 1 calc R . .
H5B H 0.0842 0.5840 -0.4545 0.036 Uiso 1 1 calc R . .
C6 C 0.1802(12) 0.4181(12) -0.4077(3) 0.0308(16) Uani 1 1 d U . .
H6A H 0.2967 0.3986 -0.3952 0.037 Uiso 1 1 calc R . .
H6B H 0.1543 0.3182 -0.4268 0.037 Uiso 1 1 calc R . .
C7 C 0.0495(13) 0.4165(12) -0.3707(3) 0.0325(16) Uani 1 1 d U . .
H7A H -0.0694 0.4104 -0.3826 0.039 Uiso 1 1 calc R . .
H7B H 0.0688 0.3128 -0.3524 0.039 Uiso 1 1 calc R . .
C8 C 0.3288(11) 0.7210(13) -0.3755(3) 0.0313(15) Uani 1 1 d U . .
H8A H 0.3740 0.8357 -0.3665 0.038 Uiso 1 1 calc R . .
H8B H 0.4268 0.6524 -0.3869 0.038 Uiso 1 1 calc R . .
C9 C 0.2545(11) 0.6294(13) -0.3368(3) 0.0323(16) Uani 1 1 d U . .
H9A H 0.3231 0.5235 -0.3309 0.039 Uiso 1 1 calc R . .
H9B H 0.2638 0.7063 -0.3113 0.039 Uiso 1 1 calc R . .
C10 C -0.0219(12) 0.5587(12) -0.3020(3) 0.0302(16) Uani 1 1 d U . .
H10A H 0.0258 0.6428 -0.2809 0.036 Uiso 1 1 calc R . .
H10B H 0.0011 0.4406 -0.2908 0.036 Uiso 1 1 calc R . .
C11 C -0.2155(13) 0.5850(13) -0.3052(3) 0.0347(18) Uani 1 1 d U . .
H11A H -0.2660 0.5732 -0.2761 0.042 Uiso 1 1 calc R . .
H11B H -0.2651 0.4920 -0.3236 0.042 Uiso 1 1 calc R . .
C12 C -0.1857(10) 0.9524(13) -0.2924(3) 0.0265(17) Uani 1 1 d U . .
H12A H -0.2589 1.0578 -0.2934 0.032 Uiso 1 1 calc R . .
H12B H -0.1908 0.9062 -0.2627 0.032 Uiso 1 1 calc R . .
C13 C 0.0011(10) 1.0069(11) -0.3014(2) 0.0168(13) Uani 1 1 d U . .
Ni2 Ni 0.44347(16) 0.68085(14) -0.12583(4) 0.0310(3) Uani 1 1 d . . .
S3 S 0.2085(3) 0.6459(3) -0.17592(8) 0.0322(5) Uani 1 1 d . . .
S4 S 0.4242(3) 0.4442(3) -0.07615(8) 0.0344(6) Uani 1 1 d . . .
O5 O 0.5710(8) 0.5264(9) -0.16870(19) 0.0323(14) Uani 1 1 d U . .
O6 O 0.2818(8) 0.8007(8) -0.08379(18) 0.0313(13) Uani 1 1 d U . .
O7 O 0.5711(7) 0.3483(8) -0.22495(17) 0.0238(13) Uani 1 1 d U . .
O8 O 0.1199(7) 0.7985(9) -0.02467(17) 0.0279(13) Uani 1 1 d U . .
N3 N 0.4811(13) 0.9227(12) -0.1608(3) 0.0475(15) Uani 1 1 d U . .
N4 N 0.6462(11) 0.7901(14) -0.0934(2) 0.0463(15) Uani 1 1 d U . .
C14 C 0.4928(10) 0.4466(12) -0.1992(2) 0.0225(14) Uani 1 1 d U . .
C15 C 0.3080(11) 0.4651(14) -0.2042(3) 0.0323(18) Uani 1 1 d U . .
H15A H 0.2527 0.3566 -0.1942 0.039 Uiso 1 1 calc R . .
H15B H 0.2817 0.4773 -0.2353 0.039 Uiso 1 1 calc R . .
C16 C 0.2755(14) 0.8181(15) -0.2141(3) 0.048(2) Uani 1 1 d U . .
H16A H 0.3750 0.7787 -0.2316 0.058 Uiso 1 1 calc R . .
H16B H 0.1790 0.8482 -0.2339 0.058 Uiso 1 1 calc R . .
C17 C 0.3201(16) 0.9562(16) -0.1898(3) 0.0497(19) Uani 1 1 d U . .
H17A H 0.2211 0.9880 -0.1712 0.060 Uiso 1 1 calc R . .
H17B H 0.3441 1.0559 -0.2090 0.060 Uiso 1 1 calc R . .
C18 C 0.6400(14) 0.9124(16) -0.1856(3) 0.0449(18) Uani 1 1 d U . .
H18A H 0.6470 1.0143 -0.2049 0.054 Uiso 1 1 calc R . .
H18B H 0.6366 0.8070 -0.2038 0.054 Uiso 1 1 calc R . .
C19 C 0.8017(14) 0.9068(16) -0.1572(3) 0.0482(19) Uani 1 1 d U . .
H19A H 0.8163 1.0226 -0.1438 0.058 Uiso 1 1 calc R . .
H19B H 0.9025 0.8877 -0.1762 0.058 Uiso 1 1 calc R . .
C20 C 0.8089(13) 0.7676(17) -0.1203(3) 0.0451(18) Uani 1 1 d U . .
H20A H 0.8129 0.6493 -0.1328 0.054 Uiso 1 1 calc R . .
H20B H 0.9133 0.7850 -0.1022 0.054 Uiso 1 1 calc R . .
C21 C 0.5046(17) 1.0531(15) -0.1267(3) 0.0472(18) Uani 1 1 d U . .
H21A H 0.3895 1.0954 -0.1176 0.057 Uiso 1 1 calc R . .
H21B H 0.5688 1.1531 -0.1387 0.057 Uiso 1 1 calc R . .
C22 C 0.6017(16) 0.9852(15) -0.0872(3) 0.0481(18) Uani 1 1 d U . .
H22A H 0.5292 0.9997 -0.0612 0.058 Uiso 1 1 calc R . .
H22B H 0.7094 1.0526 -0.0830 0.058 Uiso 1 1 calc R . .
C23 C 0.6628(15) 0.7051(15) -0.0525(3) 0.0484(19) Uani 1 1 d U . .
H23A H 0.5757 0.7535 -0.0326 0.058 Uiso 1 1 calc R . .
H23B H 0.7787 0.7306 -0.0404 0.058 Uiso 1 1 calc R . .
C24 C 0.6401(17) 0.5150(15) -0.0548(4) 0.052(2) Uani 1 1 d U . .
H24A H 0.6562 0.4660 -0.0255 0.063 Uiso 1 1 calc R . .
H24B H 0.7315 0.4661 -0.0735 0.063 Uiso 1 1 calc R . .
C25 C 0.2559(14) 0.5384(12) -0.0434(3) 0.0334(18) Uani 1 1 d U . .
H25A H 0.1482 0.4715 -0.0481 0.040 Uiso 1 1 calc R . .
H25B H 0.2889 0.5245 -0.0126 0.040 Uiso 1 1 calc R . .
C26 C 0.2181(11) 0.7252(10) -0.0514(2) 0.0227(14) Uani 1 1 d U . .
O1W O -0.4489(10) 1.3042(9) -0.4533(2) 0.0444(19) Uani 1 1 d . . .
H1W1 H -0.4748 1.4069 -0.4456 0.067 Uiso 1 1 d R . .
H1W2 H -0.5101 1.2754 -0.4750 0.067 Uiso 1 1 d R . .
O2W O -0.5864(9) 1.2010(12) -0.2973(2) 0.051(2) Uani 1 1 d . . .
H2W1 H -0.5422 1.2761 -0.2805 0.077 Uiso 1 1 d R . .
H2W2 H -0.6940 1.1805 -0.2999 0.077 Uiso 1 1 d R . .
O3W O 0.0286(12) 0.1448(10) -0.0474(2) 0.058(2) Uani 1 1 d . . .
H3W2 H 0.0183 0.1987 -0.0236 0.088 Uiso 1 1 d R . .
H3W1 H 0.0267 0.0346 -0.0486 0.088 Uiso 1 1 d R . .
O4W O -0.0836(8) 1.2765(13) -0.2033(2) 0.054(2) Uani 1 1 d . . .
H4W1 H -0.0713 1.1680 -0.2072 0.080 Uiso 1 1 d R . .
H4W2 H -0.1837 1.3074 -0.2117 0.080 Uiso 1 1 d R . .
O5W O -0.3832(14) 1.1641(17) -0.3699(3) 0.096(4) Uani 1 1 d . . .
H5W1 H -0.4763 1.1417 -0.3565 0.115 Uiso 1 1 d R . .
H5W2 H -0.3768 1.2737 -0.3727 0.115 Uiso 1 1 d R . .
O6W O 0.0694(14) 0.3185(18) -0.1228(3) 0.110(5) Uani 1 1 d . . .
H6W1 H 0.0175 0.2839 -0.1455 0.164 Uiso 1 1 d R . .
H6W2 H 0.0442 0.2522 -0.1018 0.164 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0238(5) 0.0253(6) 0.0248(5) -0.0122(5) -0.0120(4) 0.0102(5)
S1 0.0276(11) 0.0189(11) 0.0346(12) -0.0076(9) 0.0116(9) -0.0032(9)
S2 0.0174(9) 0.0287(12) 0.0368(11) 0.0126(10) -0.0057(7) -0.0048(10)
O1 0.036(3) 0.017(3) 0.029(3) 0.000(2) -0.012(2) -0.006(2)
O2 0.013(2) 0.042(3) 0.028(3) -0.015(3) -0.001(2) -0.003(2)
O3 0.025(3) 0.023(3) 0.020(3) -0.005(2) -0.006(2) 0.003(2)
O4 0.028(3) 0.017(3) 0.022(3) -0.007(2) -0.002(2) 0.002(2)
N1 0.026(2) 0.038(3) 0.021(2) -0.005(2) -0.002(2) 0.009(2)
N2 0.035(3) 0.029(3) 0.019(2) 0.007(2) -0.006(2) 0.008(2)
C1 0.022(3) 0.015(3) 0.016(3) 0.000(2) 0.000(2) 0.002(2)
C2 0.043(4) 0.020(4) 0.021(3) 0.007(3) -0.011(3) 0.001(3)
C3 0.034(4) 0.031(4) 0.017(3) 0.000(3) 0.008(3) -0.017(3)
C4 0.032(3) 0.035(3) 0.019(3) -0.001(3) 0.007(3) -0.012(3)
C5 0.035(3) 0.033(3) 0.023(3) 0.000(3) 0.004(3) 0.002(3)
C6 0.040(3) 0.029(3) 0.023(3) 0.001(3) 0.000(3) -0.001(3)
C7 0.046(3) 0.025(3) 0.026(3) 0.012(3) -0.002(3) 0.007(3)
C8 0.023(3) 0.048(4) 0.023(3) 0.000(3) -0.002(3) 0.013(3)
C9 0.029(3) 0.042(4) 0.025(3) 0.003(3) -0.004(3) 0.004(3)
C10 0.035(3) 0.029(3) 0.027(3) 0.006(3) 0.004(3) -0.001(3)
C11 0.038(4) 0.033(4) 0.033(4) 0.000(3) 0.003(3) -0.004(4)
C12 0.016(3) 0.043(4) 0.020(3) -0.013(3) -0.003(3) 0.005(3)
C13 0.012(3) 0.025(3) 0.013(3) -0.003(3) -0.002(2) 0.003(3)
Ni2 0.0323(6) 0.0324(7) 0.0284(6) -0.0163(5) 0.0160(5) -0.0193(5)
S3 0.0234(10) 0.0271(12) 0.0463(13) 0.0132(10) 0.0137(9) 0.0054(9)
S4 0.0327(12) 0.0212(12) 0.0492(15) -0.0140(11) -0.0166(10) 0.0083(10)
O5 0.023(3) 0.049(3) 0.025(3) -0.023(3) -0.002(2) -0.002(3)
O6 0.053(3) 0.016(3) 0.025(3) 0.001(2) 0.024(2) -0.002(3)
O7 0.025(3) 0.028(3) 0.018(3) -0.006(2) 0.000(2) -0.002(2)
O8 0.027(3) 0.032(3) 0.025(3) 0.007(3) 0.009(2) 0.002(3)
N3 0.066(3) 0.048(3) 0.028(3) 0.003(3) 0.011(3) -0.016(3)
N4 0.052(3) 0.062(3) 0.025(3) -0.008(3) -0.005(2) -0.015(3)
C14 0.022(3) 0.034(3) 0.012(3) -0.004(3) -0.002(2) -0.010(3)
C15 0.028(4) 0.049(4) 0.020(3) -0.009(3) -0.003(3) -0.008(4)
C16 0.048(4) 0.061(5) 0.036(4) 0.018(4) -0.004(4) 0.010(4)
C17 0.060(4) 0.061(4) 0.028(3) 0.011(3) 0.007(3) 0.009(4)
C18 0.053(4) 0.050(4) 0.032(3) 0.007(3) 0.006(3) -0.004(4)
C19 0.046(4) 0.062(4) 0.036(3) 0.008(3) 0.004(3) 0.002(4)
C20 0.040(3) 0.065(4) 0.030(3) 0.005(3) -0.010(3) -0.012(4)
C21 0.073(4) 0.041(4) 0.028(3) 0.001(3) -0.002(3) -0.021(4)
C22 0.068(4) 0.047(4) 0.029(3) -0.008(3) -0.004(3) -0.008(4)
C23 0.057(4) 0.050(4) 0.037(3) -0.006(3) -0.017(3) -0.002(4)
C24 0.068(5) 0.043(5) 0.045(4) -0.003(4) -0.025(4) 0.008(4)
C25 0.054(4) 0.021(4) 0.025(4) -0.001(3) 0.013(3) 0.001(4)
C26 0.036(3) 0.015(3) 0.017(3) 0.000(2) 0.011(3) -0.005(3)
O1W 0.089(5) 0.016(3) 0.028(3) 0.004(3) -0.033(3) -0.005(4)
O2W 0.031(3) 0.084(6) 0.039(4) -0.025(4) 0.010(3) -0.007(4)
O3W 0.101(7) 0.038(5) 0.037(4) 0.007(3) 0.046(4) 0.008(4)
O4W 0.025(3) 0.096(6) 0.040(4) -0.046(4) -0.012(3) 0.013(4)
O5W 0.102(7) 0.136(10) 0.051(5) 0.062(6) 0.033(5) 0.072(8)
O6W 0.128(9) 0.153(11) 0.047(5) 0.046(6) -0.049(5) -0.126(9)

_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.044(6) . ?
Ni1 N2 2.050(7) . ?
Ni1 O1 2.068(6) . ?
Ni1 N1 2.137(7) . ?
Ni1 S2 2.394(2) . ?
Ni1 S1 2.403(3) . ?
S1 C2 1.810(9) . ?
S1 C3 1.839(8) . ?
S2 C12 1.776(9) . ?
S2 C11 1.830(10) . ?
O1 C1 1.233(10) . ?
O2 C13 1.229(10) . ?
O3 C1 1.239(10) . ?
O4 C13 1.274(10) . ?
N1 C4 1.490(11) . ?
N1 C5 1.490(11) . ?
N1 C8 1.500(10) . ?
N2 C10 1.481(11) . ?
N2 C9 1.492(12) . ?
N2 C7 1.524(12) . ?
C1 C2 1.507(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.508(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.530(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Ni2 O6 2.031(6) . ?
Ni2 N4 2.040(8) . ?
Ni2 O5 2.041(6) . ?
Ni2 N3 2.176(9) . ?
Ni2 S4 2.391(3) . ?
Ni2 S3 2.399(3) . ?
S3 C15 1.818(10) . ?
S3 C16 1.853(10) . ?
S4 C25 1.807(10) . ?
S4 C24 1.873(12) . ?
O5 C14 1.277(10) . ?
O6 C26 1.263(9) . ?
O7 C14 1.257(10) . ?
O8 C26 1.259(10) . ?
N3 C18 1.454(14) . ?
N3 C21 1.468(13) . ?
N3 C17 1.553(15) . ?
N4 C23 1.430(13) . ?
N4 C20 1.523(13) . ?
N4 C22 1.554(16) . ?
C14 C15 1.443(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.348(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.568(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.476(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.489(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O1W H1W1 0.8500 . ?
O1W H1W2 0.8499 . ?
O2W H2W1 0.8500 . ?
O2W H2W2 0.8500 . ?
O3W H3W2 0.8501 . ?
O3W H3W1 0.8500 . ?
O4W H4W1 0.8500 . ?
O4W H4W2 0.8500 . ?
O5W H5W1 0.8501 . ?
O5W H5W2 0.8500 . ?
O6W H6W1 0.8500 . ?
O6W H6W2 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 N2 88.6(3) . . ?
O2 Ni1 O1 169.0(2) . . ?
N2 Ni1 O1 100.5(3) . . ?
O2 Ni1 N1 92.3(2) . . ?
N2 Ni1 N1 78.0(3) . . ?
O1 Ni1 N1 95.7(3) . . ?
O2 Ni1 S2 83.83(17) . . ?
N2 Ni1 S2 91.8(2) . . ?
O1 Ni1 S2 89.62(18) . . ?
N1 Ni1 S2 169.2(2) . . ?
O2 Ni1 S1 90.9(2) . . ?
N2 Ni1 S1 162.4(2) . . ?
O1 Ni1 S1 82.33(18) . . ?
N1 Ni1 S1 84.5(2) . . ?
S2 Ni1 S1 105.66(8) . . ?
C2 S1 C3 98.3(4) . . ?
C2 S1 Ni1 94.7(3) . . ?
C3 S1 Ni1 95.8(3) . . ?
C12 S2 C11 105.3(5) . . ?
C12 S2 Ni1 96.1(3) . . ?
C11 S2 Ni1 90.1(3) . . ?
C1 O1 Ni1 122.9(5) . . ?
C13 O2 Ni1 123.8(5) . . ?
C4 N1 C5 111.0(6) . . ?
C4 N1 C8 112.6(7) . . ?
C5 N1 C8 107.3(7) . . ?
C4 N1 Ni1 112.2(5) . . ?
C5 N1 Ni1 109.5(5) . . ?
C8 N1 Ni1 103.8(5) . . ?
C10 N2 C9 111.7(7) . . ?
C10 N2 C7 109.8(7) . . ?
C9 N2 C7 112.5(7) . . ?
C10 N2 Ni1 108.7(5) . . ?
C9 N2 Ni1 105.6(5) . . ?
C7 N2 Ni1 108.4(5) . . ?
O1 C1 O3 126.1(8) . . ?
O1 C1 C2 119.4(7) . . ?
O3 C1 C2 114.5(7) . . ?
C1 C2 S1 114.7(6) . . ?
C1 C2 H2A 108.6 . . ?
S1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
S1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S1 106.7(5) . . ?
C4 C3 H3A 110.4 . . ?
S1 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
S1 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C4 C3 110.2(7) . . ?
N1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 114.1(7) . . ?
N1 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 117.3(8) . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6B 108.0 . . ?
C7 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
N2 C7 C6 109.9(7) . . ?
N2 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C9 112.1(7) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N2 C9 C8 112.1(7) . . ?
N2 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 113.9(8) . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 S2 113.8(7) . . ?
C10 C11 H11A 108.8 . . ?
S2 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
S2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 S2 116.9(6) . . ?
C13 C12 H12A 108.1 . . ?
S2 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
S2 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
O2 C13 O4 124.9(7) . . ?
O2 C13 C12 119.0(7) . . ?
O4 C13 C12 116.0(7) . . ?
O6 Ni2 N4 88.3(3) . . ?
O6 Ni2 O5 169.4(3) . . ?
N4 Ni2 O5 100.9(3) . . ?
O6 Ni2 N3 90.8(3) . . ?
N4 Ni2 N3 77.8(4) . . ?
O5 Ni2 N3 96.2(3) . . ?
O6 Ni2 S4 83.88(18) . . ?
N4 Ni2 S4 92.7(3) . . ?
O5 Ni2 S4 90.4(2) . . ?
N3 Ni2 S4 169.3(2) . . ?
O6 Ni2 S3 90.0(2) . . ?
N4 Ni2 S3 160.5(3) . . ?
O5 Ni2 S3 83.12(18) . . ?
N3 Ni2 S3 82.9(3) . . ?
S4 Ni2 S3 106.37(8) . . ?
C15 S3 C16 96.9(5) . . ?
C15 S3 Ni2 94.4(3) . . ?
C16 S3 Ni2 96.9(3) . . ?
C25 S4 C24 109.1(5) . . ?
C25 S4 Ni2 95.9(3) . . ?
C24 S4 Ni2 87.0(4) . . ?
C14 O5 Ni2 122.3(5) . . ?
C26 O6 Ni2 123.0(6) . . ?
C18 N3 C21 108.4(9) . . ?
C18 N3 C17 112.4(7) . . ?
C21 N3 C17 113.5(9) . . ?
C18 N3 Ni2 109.4(7) . . ?
C21 N3 Ni2 104.1(6) . . ?
C17 N3 Ni2 108.8(7) . . ?
C23 N4 C20 111.3(9) . . ?
C23 N4 C22 110.7(8) . . ?
C20 N4 C22 111.2(9) . . ?
C23 N4 Ni2 108.2(7) . . ?
C20 N4 Ni2 108.5(6) . . ?
C22 N4 Ni2 106.8(7) . . ?
O7 C14 O5 122.2(8) . . ?
O7 C14 C15 118.1(7) . . ?
O5 C14 C15 119.7(8) . . ?
C14 C15 S3 116.5(7) . . ?
C14 C15 H15A 108.2 . . ?
S3 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
S3 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 S3 106.2(7) . . ?
C17 C16 H16A 110.5 . . ?
S3 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
S3 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 N3 113.2(10) . . ?
C16 C17 H17A 108.9 . . ?
N3 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
N3 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N3 C18 C19 113.0(8) . . ?
N3 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 117.7(9) . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C20 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
N4 C20 C19 107.2(9) . . ?
N4 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
N4 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
N3 C21 C22 113.7(9) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 N4 109.9(8) . . ?
C21 C22 H22A 109.7 . . ?
N4 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
N4 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N4 C23 C24 113.7(9) . . ?
N4 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N4 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 S4 114.3(8) . . ?
C23 C24 H24A 108.7 . . ?
S4 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
S4 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 S4 115.9(6) . . ?
C26 C25 H25A 108.3 . . ?
S4 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
S4 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
O8 C26 O6 123.7(8) . . ?
O8 C26 C25 116.2(7) . . ?
O6 C26 C25 120.0(7) . . ?
H1W1 O1W H1W2 109.5 . . ?
H2W1 O2W H2W2 125.1 . . ?
H3W2 O3W H3W1 121.6 . . ?
H4W1 O4W H4W2 109.5 . . ?
H5W1 O5W H5W2 107.6 . . ?
H6W1 O6W H6W2 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni1 S1 C2 -152.9(4) . . . . ?
N2 Ni1 S1 C2 119.0(8) . . . . ?
O1 Ni1 S1 C2 18.4(4) . . . . ?
N1 Ni1 S1 C2 114.9(4) . . . . ?
S2 Ni1 S1 C2 -69.0(3) . . . . ?
O2 Ni1 S1 C3 108.3(3) . . . . ?
N2 Ni1 S1 C3 20.1(8) . . . . ?
O1 Ni1 S1 C3 -80.5(3) . . . . ?
N1 Ni1 S1 C3 16.1(3) . . . . ?
S2 Ni1 S1 C3 -167.9(3) . . . . ?
O2 Ni1 S2 C12 4.2(4) . . . . ?
N2 Ni1 S2 C12 92.6(4) . . . . ?
O1 Ni1 S2 C12 -166.9(4) . . . . ?
N1 Ni1 S2 C12 73.7(12) . . . . ?
S1 Ni1 S2 C12 -85.0(3) . . . . ?
O2 Ni1 S2 C11 -101.2(4) . . . . ?
N2 Ni1 S2 C11 -12.8(4) . . . . ?
O1 Ni1 S2 C11 87.6(4) . . . . ?
N1 Ni1 S2 C11 -31.8(12) . . . . ?
S1 Ni1 S2 C11 169.6(3) . . . . ?
O2 Ni1 O1 C1 37.1(16) . . . . ?
N2 Ni1 O1 C1 -177.8(6) . . . . ?
N1 Ni1 O1 C1 -99.1(6) . . . . ?
S2 Ni1 O1 C1 90.4(6) . . . . ?
S1 Ni1 O1 C1 -15.5(6) . . . . ?
N2 Ni1 O2 C13 -95.3(7) . . . . ?
O1 Ni1 O2 C13 50.4(17) . . . . ?
N1 Ni1 O2 C13 -173.2(7) . . . . ?
S2 Ni1 O2 C13 -3.4(7) . . . . ?
S1 Ni1 O2 C13 102.3(7) . . . . ?
O2 Ni1 N1 C4 -77.5(5) . . . . ?
N2 Ni1 N1 C4 -165.5(6) . . . . ?
O1 Ni1 N1 C4 94.9(5) . . . . ?
S2 Ni1 N1 C4 -146.2(10) . . . . ?
S1 Ni1 N1 C4 13.2(5) . . . . ?
O2 Ni1 N1 C5 158.8(5) . . . . ?
N2 Ni1 N1 C5 70.7(5) . . . . ?
O1 Ni1 N1 C5 -28.8(5) . . . . ?
S2 Ni1 N1 C5 90.1(12) . . . . ?
S1 Ni1 N1 C5 -110.5(5) . . . . ?
O2 Ni1 N1 C8 44.4(6) . . . . ?
N2 Ni1 N1 C8 -43.6(6) . . . . ?
O1 Ni1 N1 C8 -143.2(5) . . . . ?
S2 Ni1 N1 C8 -24.3(15) . . . . ?
S1 Ni1 N1 C8 135.1(5) . . . . ?
O2 Ni1 N2 C10 72.6(6) . . . . ?
O1 Ni1 N2 C10 -101.1(6) . . . . ?
N1 Ni1 N2 C10 165.2(6) . . . . ?
S2 Ni1 N2 C10 -11.2(6) . . . . ?
S1 Ni1 N2 C10 161.1(6) . . . . ?
O2 Ni1 N2 C9 -47.4(5) . . . . ?
O1 Ni1 N2 C9 138.9(5) . . . . ?
N1 Ni1 N2 C9 45.3(5) . . . . ?
S2 Ni1 N2 C9 -131.1(5) . . . . ?
S1 Ni1 N2 C9 41.1(10) . . . . ?
O2 Ni1 N2 C7 -168.1(6) . . . . ?
O1 Ni1 N2 C7 18.2(6) . . . . ?
N1 Ni1 N2 C7 -75.4(6) . . . . ?
S2 Ni1 N2 C7 108.2(5) . . . . ?
S1 Ni1 N2 C7 -79.6(10) . . . . ?
Ni1 O1 C1 O3 -177.7(6) . . . . ?
Ni1 O1 C1 C2 2.8(11) . . . . ?
O1 C1 C2 S1 17.8(11) . . . . ?
O3 C1 C2 S1 -161.8(6) . . . . ?
C3 S1 C2 C1 72.8(7) . . . . ?
Ni1 S1 C2 C1 -23.8(7) . . . . ?
C2 S1 C3 C4 -139.7(6) . . . . ?
Ni1 S1 C3 C4 -44.1(6) . . . . ?
C5 N1 C4 C3 75.8(9) . . . . ?
C8 N1 C4 C3 -163.9(7) . . . . ?
Ni1 N1 C4 C3 -47.2(8) . . . . ?
S1 C3 C4 N1 62.7(8) . . . . ?
C4 N1 C5 C6 169.0(7) . . . . ?
C8 N1 C5 C6 45.6(9) . . . . ?
Ni1 N1 C5 C6 -66.6(8) . . . . ?
N1 C5 C6 C7 48.2(11) . . . . ?
C10 N2 C7 C6 -165.3(7) . . . . ?
C9 N2 C7 C6 -40.3(9) . . . . ?
Ni1 N2 C7 C6 76.1(8) . . . . ?
C5 C6 C7 N2 -50.8(10) . . . . ?
C4 N1 C8 C9 155.0(7) . . . . ?
C5 N1 C8 C9 -82.5(8) . . . . ?
Ni1 N1 C8 C9 33.4(8) . . . . ?
C10 N2 C9 C8 -156.6(8) . . . . ?
C7 N2 C9 C8 79.4(9) . . . . ?
Ni1 N2 C9 C8 -38.6(8) . . . . ?
N1 C8 C9 N2 2.0(11) . . . . ?
C9 N2 C10 C11 155.3(8) . . . . ?
C7 N2 C10 C11 -79.2(9) . . . . ?
Ni1 N2 C10 C11 39.3(9) . . . . ?
N2 C10 C11 S2 -56.2(10) . . . . ?
C12 S2 C11 C10 -59.2(8) . . . . ?
Ni1 S2 C11 C10 37.2(7) . . . . ?
C11 S2 C12 C13 86.2(7) . . . . ?
Ni1 S2 C12 C13 -5.6(7) . . . . ?
Ni1 O2 C13 O4 179.7(6) . . . . ?
Ni1 O2 C13 C12 0.4(11) . . . . ?
S2 C12 C13 O2 4.3(11) . . . . ?
S2 C12 C13 O4 -175.0(6) . . . . ?
O6 Ni2 S3 C15 -157.3(4) . . . . ?
N4 Ni2 S3 C15 117.9(8) . . . . ?
O5 Ni2 S3 C15 14.6(4) . . . . ?
N3 Ni2 S3 C15 111.8(4) . . . . ?
S4 Ni2 S3 C15 -73.7(3) . . . . ?
O6 Ni2 S3 C16 105.1(4) . . . . ?
N4 Ni2 S3 C16 20.4(9) . . . . ?
O5 Ni2 S3 C16 -82.9(4) . . . . ?
N3 Ni2 S3 C16 14.3(4) . . . . ?
S4 Ni2 S3 C16 -171.2(4) . . . . ?
O6 Ni2 S4 C25 8.1(4) . . . . ?
N4 Ni2 S4 C25 96.1(4) . . . . ?
O5 Ni2 S4 C25 -163.0(4) . . . . ?
N3 Ni2 S4 C25 69.0(15) . . . . ?
S3 Ni2 S4 C25 -80.0(4) . . . . ?
O6 Ni2 S4 C24 -100.8(4) . . . . ?
N4 Ni2 S4 C24 -12.8(5) . . . . ?
O5 Ni2 S4 C24 88.1(4) . . . . ?
N3 Ni2 S4 C24 -39.9(15) . . . . ?
S3 Ni2 S4 C24 171.1(4) . . . . ?
O6 Ni2 O5 C14 38.3(19) . . . . ?
N4 Ni2 O5 C14 -172.1(7) . . . . ?
N3 Ni2 O5 C14 -93.4(7) . . . . ?
S4 Ni2 O5 C14 95.1(7) . . . . ?
S3 Ni2 O5 C14 -11.3(7) . . . . ?
N4 Ni2 O6 C26 -97.9(7) . . . . ?
O5 Ni2 O6 C26 52.3(18) . . . . ?
N3 Ni2 O6 C26 -175.7(7) . . . . ?
S4 Ni2 O6 C26 -5.0(7) . . . . ?
S3 Ni2 O6 C26 101.4(7) . . . . ?
O6 Ni2 N3 C18 159.3(7) . . . . ?
N4 Ni2 N3 C18 71.2(7) . . . . ?
O5 Ni2 N3 C18 -28.6(7) . . . . ?
S4 Ni2 N3 C18 99.0(15) . . . . ?
S3 Ni2 N3 C18 -110.8(6) . . . . ?
O6 Ni2 N3 C21 43.7(7) . . . . ?
N4 Ni2 N3 C21 -44.4(7) . . . . ?
O5 Ni2 N3 C21 -144.2(7) . . . . ?
S4 Ni2 N3 C21 -17(2) . . . . ?
S3 Ni2 N3 C21 133.5(7) . . . . ?
O6 Ni2 N3 C17 -77.6(6) . . . . ?
N4 Ni2 N3 C17 -165.7(7) . . . . ?
O5 Ni2 N3 C17 94.5(6) . . . . ?
S4 Ni2 N3 C17 -137.9(13) . . . . ?
S3 Ni2 N3 C17 12.3(6) . . . . ?
O6 Ni2 N4 C23 71.8(7) . . . . ?
O5 Ni2 N4 C23 -102.9(7) . . . . ?
N3 Ni2 N4 C23 163.0(8) . . . . ?
S4 Ni2 N4 C23 -12.0(7) . . . . ?
S3 Ni2 N4 C23 156.8(6) . . . . ?
O6 Ni2 N4 C20 -167.4(8) . . . . ?
O5 Ni2 N4 C20 17.9(8) . . . . ?
N3 Ni2 N4 C20 -76.2(8) . . . . ?
S4 Ni2 N4 C20 108.8(7) . . . . ?
S3 Ni2 N4 C20 -82.4(12) . . . . ?
O6 Ni2 N4 C22 -47.4(6) . . . . ?
O5 Ni2 N4 C22 137.9(6) . . . . ?
N3 Ni2 N4 C22 43.8(6) . . . . ?
S4 Ni2 N4 C22 -131.2(6) . . . . ?
S3 Ni2 N4 C22 37.6(11) . . . . ?
Ni2 O5 C14 O7 -178.3(6) . . . . ?
Ni2 O5 C14 C15 0.3(12) . . . . ?
O7 C14 C15 S3 -165.1(6) . . . . ?
O5 C14 C15 S3 16.3(12) . . . . ?
C16 S3 C15 C14 77.4(8) . . . . ?
Ni2 S3 C15 C14 -20.1(7) . . . . ?
C15 S3 C16 C17 -140.2(8) . . . . ?
Ni2 S3 C16 C17 -45.0(8) . . . . ?
S3 C16 C17 N3 65.0(10) . . . . ?
C18 N3 C17 C16 71.2(12) . . . . ?
C21 N3 C17 C16 -165.4(9) . . . . ?
Ni2 N3 C17 C16 -50.1(10) . . . . ?
C21 N3 C18 C19 45.1(13) . . . . ?
C17 N3 C18 C19 171.4(10) . . . . ?
Ni2 N3 C18 C19 -67.7(10) . . . . ?
N3 C18 C19 C20 52.0(14) . . . . ?
C23 N4 C20 C19 -163.5(9) . . . . ?
C22 N4 C20 C19 -39.7(10) . . . . ?
Ni2 N4 C20 C19 77.6(10) . . . . ?
C18 C19 C20 N4 -53.6(13) . . . . ?
C18 N3 C21 C22 -81.0(11) . . . . ?
C17 N3 C21 C22 153.4(9) . . . . ?
Ni2 N3 C21 C22 35.3(11) . . . . ?
N3 C21 C22 N4 -1.6(13) . . . . ?
C23 N4 C22 C21 -153.7(9) . . . . ?
C20 N4 C22 C21 82.1(10) . . . . ?
Ni2 N4 C22 C21 -36.1(10) . . . . ?
C20 N4 C23 C24 -77.4(12) . . . . ?
C22 N4 C23 C24 158.5(10) . . . . ?
Ni2 N4 C23 C24 41.7(12) . . . . ?
N4 C23 C24 S4 -59.8(13) . . . . ?
C25 S4 C24 C23 -56.6(10) . . . . ?
Ni2 S4 C24 C23 38.6(9) . . . . ?
C24 S4 C25 C26 77.0(8) . . . . ?
Ni2 S4 C25 C26 -11.8(8) . . . . ?
Ni2 O6 C26 O8 178.9(6) . . . . ?
Ni2 O6 C26 C25 -2.0(12) . . . . ?
S4 C25 C26 O8 -170.0(7) . . . . ?
S4 C25 C26 O6 10.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.938
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.103