Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186


loop_
_publ_author_name
'Vito Lippolis'
'Alexander J. Blake'
'Francesco A. Devillanova'
'Alessandra Garau'
'Andrew Harrison'
'Francesco Isaia'
'Martin Schroder'
'Satish K. Tiwary'
'Gaetano Verani'
'Gavin Whittaker'

_publ_contact_author_name     	'Vito Lippolis'  
_publ_contact_author_address 
;
Dipartimento di Chimica Inorganica ed Analitica
Universitą degli Studi di Cagliari
S.S. 554 bivio per Sestu
Monserrato-Cagliari
09042
ITALY
;

_publ_contact_author_email       'LIPPOLIS@UNICA.IT'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title
;
[NiL(MeCN)](BF4)2 (L == 2,5,8-trithia[9],(2,9)-1,10-phenanthrolinophane)
as a building block for the synthesis of nickel(II) binuclear complexes. 
X-ray crystal structure and magnetochemistry of a rare example of a singly 
F-bridged nickel(II) dimer.
;


_publ_contact_letter
;
The full author list is:
A.J. Blake, F.A. Devillanova, A. Garau, A. Harrison, F. Isaia, 
V. Lippolis, S.T. Tiwary, M. Schroder, G. Verani and G. Whittaker.
;



data_NIZPNS
_database_code_CSD                  191665

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety         'C18 H18 N5 Ni S3 +, B F4 -' 
_chemical_formula_sum            'C18 H18 B F4 N5 Ni S3' 
_chemical_formula_weight          546.08

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' 
'B'  'B'   0.0013   0.0007 
'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' 
'F'  'F'   0.0171   0.0103 
'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' 

_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                    7.2069(6) 
_cell_length_b                    11.0525(8) 
_cell_length_c                    14.0537(8) 
_cell_angle_alpha                 104.688(7) 
_cell_angle_beta                  95.563(9) 
_cell_angle_gamma                 100.377(11) 
_cell_volume                      1053.11(13) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     298(2) 
_cell_measurement_reflns_used     32 
_cell_measurement_theta_min       13.5 
_cell_measurement_theta_max       15 

_exptl_crystal_description        needle
_exptl_crystal_colour             red/brown 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.17 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.722 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              556 
_exptl_absorpt_coefficient_mu     1.271 
_exptl_absorpt_correction_type    psi-scans 
_exptl_absorpt_correction_T_min   0.672
_exptl_absorpt_correction_T_max   0.827 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       298(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   'Stoe Stadi-4' 
_diffrn_measurement_method        omega/theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4234 
_diffrn_reflns_av_R_equivalents   0.059 
_diffrn_reflns_av_sigmaI/netI     0.026 
_diffrn_reflns_limit_h_min       -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min       -13 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min       -14 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.78 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              3718 
_reflns_number_gt                 3016 
_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 w=1/[\s^2^(Fo^2^)+(0.041P)^2^+1.422P] 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       'riding model'
_refine_ls_number_reflns          3718 
_refine_ls_number_parameters      289 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0639 
_refine_ls_R_factor_gt            0.0463 
_refine_ls_wR_factor_ref          0.1170 
_refine_ls_wR_factor_gt           0.1026 
_refine_ls_goodness_of_fit_ref    1.150 
_refine_ls_restrained_S_all       1.150 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ni1 Ni 0.44090(7) 0.27773(5) 0.78530(4) 0.04156(17) Uani 1 d . . . 
S3 S 0.12294(15) 0.22995(11) 0.82629(8) 0.0480(3) Uani 1 d . . . 
S1 S 0.42765(17) 0.50389(11) 0.85526(9) 0.0544(3) Uani 1 d . . . 
S2 S 0.53701(19) 0.16443(13) 0.90497(10) 0.0658(4) Uani 1 d . . . 
N1 N 0.3439(4) 0.3162(3) 0.6583(2) 0.0426(8) Uani 1 d . . . 
C6 C 0.2925(5) 0.2107(4) 0.5794(3) 0.0423(9) Uani 1 d . . . 
N2 N 0.3908(5) 0.0985(3) 0.6903(3) 0.0441(8) Uani 1 d . . . 
C7 C 0.3159(5) 0.0924(4) 0.5967(3) 0.0438(9) Uani 1 d . . . 
N3 N 0.7195(6) 0.3296(4) 0.7692(4) 0.0678(11) Uani 1 d . . . 
C13 C 0.4188(6) -0.0064(4) 0.7133(3) 0.0518(11) Uani 1 d . . . 
C8 C 0.2660(6) -0.0219(4) 0.5201(3) 0.0531(11) Uani 1 d . . . 
N4 N 0.7661(6) 0.3668(4) 0.7006(4) 0.0654(11) Uani 1 d . . . 
C5 C 0.2218(6) 0.2152(5) 0.4840(3) 0.0528(11) Uani 1 d . . . 
C2 C 0.3346(6) 0.4302(4) 0.6473(3) 0.0494(10) Uani 1 d . . . 
F4 F 0.8767(5) 0.6552(3) 0.8490(3) 0.1077(12) Uani 1 d . . . 
C4 C 0.2076(7) 0.3365(6) 0.4744(4) 0.0663(14) Uani 1 d . . . 
H4 H 0.1594 0.3450 0.4131 0.080 Uiso 1 calc R . . 
C10 C 0.1707(6) 0.0954(6) 0.4070(3) 0.0666(14) Uani 1 d . . . 
H10 H 0.1209 0.0950 0.3433 0.080 Uiso 1 calc R . . 
F3 F 0.8451(6) 0.8311(4) 0.8090(3) 0.1163(13) Uani 1 d . . . 
C1 C 0.4093(7) 0.5428(4) 0.7371(4) 0.0621(12) Uani 1 d . . . 
H1A H 0.3262 0.6031 0.7392 0.075 Uiso 1 calc R . . 
H1B H 0.5346 0.5853 0.7293 0.075 Uiso 1 calc R . . 
C17 C 0.1192(7) 0.3773(4) 0.9182(3) 0.0594(12) Uani 1 d . . . 
H17A H -0.0086 0.3760 0.9347 0.071 Uiso 1 calc R . . 
H17B H 0.2046 0.3859 0.9784 0.071 Uiso 1 calc R . . 
C3 C 0.2636(7) 0.4420(5) 0.5539(4) 0.0642(13) Uani 1 d . . . 
H3 H 0.2549 0.5222 0.5465 0.077 Uiso 1 calc R . . 
F2 F 1.0674(6) 0.7306(5) 0.7527(3) 0.1292(16) Uani 1 d . . . 
C18 C 0.1812(7) 0.4886(4) 0.8767(4) 0.0594(12) Uani 1 d . . . 
H18A H 0.1669 0.5668 0.9230 0.071 Uiso 1 calc R . . 
H18B H 0.0995 0.4767 0.8146 0.071 Uiso 1 calc R . . 
C15 C 0.3279(8) 0.1419(5) 0.9652(4) 0.0699(14) Uani 1 d . . . 
H15A H 0.3285 0.0701 0.9930 0.084 Uiso 1 calc R . . 
H15B H 0.3364 0.2175 1.0200 0.084 Uiso 1 calc R . . 
C11 C 0.2952(7) -0.1326(5) 0.5461(4) 0.0660(14) Uani 1 d . . . 
H11 H 0.2636 -0.2115 0.4983 0.079 Uiso 1 calc R . . 
B1 B 0.9720(8) 0.7602(5) 0.8287(4) 0.0567(13) Uani 1 d . . . 
C12 C 0.3695(7) -0.1250(5) 0.6409(4) 0.0664(14) Uani 1 d . . . 
H12 H 0.3875 -0.1987 0.6577 0.080 Uiso 1 calc R . . 
C9 C 0.1931(7) -0.0163(6) 0.4244(4) 0.0659(14) Uani 1 d . . . 
H9 H 0.1598 -0.0912 0.3724 0.079 Uiso 1 calc R . . 
C16 C 0.1403(7) 0.1178(5) 0.8982(4) 0.0647(13) Uani 1 d . . . 
H16A H 0.0390 0.1188 0.9389 0.078 Uiso 1 calc R . . 
H16B H 0.1185 0.0326 0.8527 0.078 Uiso 1 calc R . . 
C14 C 0.5098(8) 0.0078(5) 0.8171(4) 0.0693(14) Uani 1 d . . . 
H14A H 0.6350 -0.0123 0.8141 0.083 Uiso 1 calc R . . 
H14B H 0.4342 -0.0551 0.8428 0.083 Uiso 1 calc R . . 
F1 F 1.0993(7) 0.8269(4) 0.9106(3) 0.1394(17) Uani 1 d . . . 
N5 N 0.8169(8) 0.4044(5) 0.6357(4) 0.1031(19) Uani 1 d . . . 

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 0.0411(3) 0.0419(3) 0.0404(3) 0.0109(2) -0.0029(2) 0.0113(2) 
S3 0.0466(6) 0.0536(6) 0.0380(5) 0.0043(5) 0.0004(4) 0.0110(5) 
S1 0.0546(7) 0.0448(6) 0.0547(7) 0.0031(5) -0.0040(5) 0.0089(5) 
S2 0.0642(8) 0.0711(8) 0.0627(8) 0.0281(6) -0.0154(6) 0.0155(6) 
N1 0.0410(18) 0.0469(19) 0.0417(18) 0.0151(16) 0.0029(14) 0.0116(15) 
C6 0.033(2) 0.055(2) 0.038(2) 0.0111(18) 0.0062(16) 0.0095(17) 
N2 0.0420(18) 0.0430(19) 0.049(2) 0.0117(16) 0.0074(15) 0.0140(15) 
C7 0.036(2) 0.050(2) 0.042(2) 0.0067(18) 0.0106(17) 0.0085(17) 
N3 0.041(2) 0.074(3) 0.092(3) 0.035(3) -0.002(2) 0.0106(19) 
C13 0.051(2) 0.047(2) 0.065(3) 0.020(2) 0.017(2) 0.018(2) 
C8 0.037(2) 0.057(3) 0.053(3) -0.002(2) 0.0155(19) 0.0006(19) 
N4 0.048(2) 0.054(2) 0.078(3) -0.006(2) 0.009(2) 0.0037(19) 
C5 0.038(2) 0.083(3) 0.038(2) 0.019(2) 0.0052(18) 0.011(2) 
C2 0.046(2) 0.052(3) 0.057(3) 0.024(2) 0.008(2) 0.0147(19) 
F4 0.101(3) 0.088(2) 0.158(4) 0.067(2) 0.039(3) 0.022(2) 
C4 0.059(3) 0.101(4) 0.051(3) 0.038(3) 0.006(2) 0.021(3) 
C10 0.044(3) 0.108(4) 0.037(2) 0.009(3) 0.0041(19) 0.006(3) 
F3 0.125(3) 0.117(3) 0.145(4) 0.072(3) 0.024(3) 0.067(3) 
C1 0.073(3) 0.044(2) 0.072(3) 0.019(2) 0.009(3) 0.014(2) 
C17 0.063(3) 0.065(3) 0.044(2) -0.001(2) 0.010(2) 0.020(2) 
C3 0.068(3) 0.071(3) 0.068(3) 0.038(3) 0.009(3) 0.025(3) 
F2 0.113(3) 0.212(5) 0.096(3) 0.070(3) 0.051(2) 0.062(3) 
C18 0.066(3) 0.053(3) 0.061(3) 0.010(2) 0.011(2) 0.023(2) 
C15 0.100(4) 0.068(3) 0.047(3) 0.026(2) 0.004(3) 0.022(3) 
C11 0.058(3) 0.047(3) 0.082(4) -0.003(3) 0.028(3) 0.005(2) 
B1 0.070(4) 0.053(3) 0.049(3) 0.018(2) 0.004(3) 0.015(3) 
C12 0.068(3) 0.046(3) 0.090(4) 0.016(3) 0.030(3) 0.017(2) 
C9 0.048(3) 0.081(4) 0.048(3) -0.010(3) 0.011(2) 0.000(2) 
C16 0.075(3) 0.060(3) 0.063(3) 0.022(2) 0.016(3) 0.012(3) 
C14 0.077(3) 0.068(3) 0.080(4) 0.036(3) 0.013(3) 0.037(3) 
F1 0.159(4) 0.130(4) 0.098(3) 0.021(3) -0.048(3) 0.002(3) 
N5 0.109(4) 0.099(4) 0.081(4) 0.002(3) 0.043(3) -0.012(3) 

_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 N1 2.025(3) . y 
Ni1 N2 2.036(3) . y 
Ni1 N3 2.037(4) . y 
Ni1 S3 2.4158(12) . y 
Ni1 S2 2.4557(13) . y 
Ni1 S1 2.4662(12) . y 
S3 C16 1.800(5) . ? 
S3 C17 1.810(4) . ? 
S1 C18 1.816(5) . ? 
S1 C1 1.817(5) . ? 
S2 C15 1.808(6) . ? 
S2 C14 1.818(5) . ? 
N1 C2 1.321(5) . ? 
N1 C6 1.355(5) . ? 
C6 C5 1.403(6) . ? 
C6 C7 1.425(6) . ? 
N2 C13 1.323(5) . ? 
N2 C7 1.353(5) . ? 
C7 C8 1.399(6) . ? 
N3 N4 1.194(6) . Yes 
C13 C12 1.402(7) . ? 
C13 C14 1.497(7) . ? 
C8 C11 1.407(7) . ? 
C8 C9 1.416(7) . ? 
N4 N5 1.158(7) . Yes
C5 C4 1.402(7) . ? 
C5 C10 1.442(7) . ? 
C2 C3 1.409(6) . ? 
C2 C1 1.504(6) . ? 
C4 C3 1.361(7) . ? 
C10 C9 1.352(8) . ? 
C17 C18 1.506(7) . ? 
C15 C16 1.510(7) . ? 
C11 C12 1.363(7) . ? 
B1 F1 1.354(6) . ? 
B1 F2 1.329(6) . ? 
B1 F3 1.358(6) . ? 
B1 F4  1.348(6) . ? 

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 
N1 Ni1 N2 80.71(13) . . y 
N1 Ni1 N3 93.09(16) . . y 
N2 Ni1 N3 96.54(16) . . y 
N1 Ni1 S3 92.34(10) . . y 
N2 Ni1 S3 88.99(10) . . y 
N3 Ni1 S3 172.81(14) . . y 
N1 Ni1 S2 162.41(10) . . y 
N2 Ni1 S2 81.71(10) . . y 
N3 Ni1 S2 89.48(13) . . y 
S3 Ni1 S2 86.76(5) . . y 
N1 Ni1 S1 81.12(10) . . y 
N2 Ni1 S1 160.73(10) . . y 
N3 Ni1 S1 90.79(13) . . y 
S3 Ni1 S1 85.40(4) . . y 
S2 Ni1 S1 116.27(5) . . y 
C16 S3 C17 103.9(2) . . ? 
C16 S3 Ni1 103.07(17) . . ? 
C17 S3 Ni1 101.06(16) . . ? 
C18 S1 C1 100.3(2) . . ? 
C18 S1 Ni1 101.12(15) . . ? 
C1 S1 Ni1 95.96(15) . . ? 
C15 S2 C14 101.7(3) . . ? 
C15 S2 Ni1 102.30(16) . . ? 
C14 S2 Ni1 97.55(16) . . ? 
C2 N1 C6 120.4(4) . . ? 
C2 N1 Ni1 126.4(3) . . ? 
C6 N1 Ni1 113.1(3) . . ? 
N1 C6 C5 122.8(4) . . ? 
N1 C6 C7 116.8(3) . . ? 
C5 C6 C7 120.4(4) . . ? 
C13 N2 C7 120.4(4) . . ? 
C13 N2 Ni1 126.3(3) . . ? 
C7 N2 Ni1 113.2(3) . . ? 
N2 C7 C8 122.9(4) . . ? 
N2 C7 C6 116.1(4) . . ? 
C8 C7 C6 121.1(4) . . ? 
Ni1 N3 N4 122.4(3) . . Yes 
N2 C13 C12 120.2(4) . . ? 
N2 C13 C14 117.7(4) . . ? 
C12 C13 C14 122.1(4) . . ? 
C7 C8 C11 116.0(4) . . ? 
C7 C8 C9 117.9(5) . . ? 
C11 C8 C9 126.1(4) . . ? 
N3 N4 N5 177.9(5) . .  Yes 
C4 C5 C6 115.9(4) . . ? 
C4 C5 C10 127.1(4) . . ? 
C6 C5 C10 117.0(5) . . ? 
N1 C2 C3 120.0(4) . . ? 
N1 C2 C1 116.7(4) . . ? 
C3 C2 C1 123.3(4) . . ? 
C3 C4 C5 120.6(4) . . ? 
C9 C10 C5 122.0(4) . . ? 
C2 C1 S1 115.0(3) . . ? 
C18 C17 S3 109.1(3) . . ? 
C4 C3 C2 120.2(5) . . ? 
C17 C18 S1 111.5(3) . . ? 
C16 C15 S2 114.8(3) . . ? 
C12 C11 C8 120.4(4) . . ? 
F2 B1 F4 112.2(5) . . ? 
F2 B1 F1 108.2(5) . . ? 
F4 B1 F1 107.1(5) . . ? 
F2 B1 F3 110.4(5) . . ? 
F4 B1 F3 108.6(5) . . ? 
F1 B1 F3 110.3(5) . . ? 
C11 C12 C13 120.2(5) . . ? 
C10 C9 C8 121.5(4) . . ? 
C15 C16 S3 115.5(4) . . ? 
C13 C14 S2 116.1(3) . . ? 

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 
C2 N1 C6 C5 -2.2(6) . . . . ? 
C2 N1 C6 C7 176.9(4) . . . . ? 
C13 N2 C7 C8 -0.6(6) . . . . ? 
C13 N2 C7 C6 -179.6(3) . . . . ? 
N1 C6 C7 N2 -1.2(5) . . . . ? 
C5 C6 C7 N2 177.9(3) . . . . ? 
N1 C6 C7 C8 179.7(3) . . . . ? 
C5 C6 C7 C8 -1.1(6) . . . . ? 
C7 N2 C13 C12 -0.5(6) . . . . ? 
C7 N2 C13 C14 177.5(4) . . . . ? 
N2 C7 C8 C11 1.1(6) . . . . ? 
C6 C7 C8 C11 -179.9(4) . . . . ? 
N2 C7 C8 C9 -178.5(4) . . . . ? 
C6 C7 C8 C9 0.5(6) . . . . ? 
N1 C6 C5 C4 0.3(6) . . . . ? 
C7 C6 C5 C4 -178.8(4) . . . . ? 
N1 C6 C5 C10 -179.4(4) . . . . ? 
C7 C6 C5 C10 1.5(6) . . . . ? 
C6 N1 C2 C3 2.6(6) . . . . ? 
C6 N1 C2 C1 -175.2(4) . . . . ? 
C6 C5 C4 C3 1.1(7) . . . . ? 
C10 C5 C4 C3 -179.2(4) . . . . ? 
C4 C5 C10 C9 179.0(5) . . . . ? 
C6 C5 C10 C9 -1.3(6) . . . . ? 
N1 C2 C1 S1 -19.3(5) . . . . ? 
C3 C2 C1 S1 162.9(4) . . . . ? 
C18 S1 C1 C2 -80.1(4) . . . . ? 
C16 S3 C17 C18 158.1(3) . . . . ? 
C5 C4 C3 C2 -0.7(8) . . . . ? 
N1 C2 C3 C4 -1.2(7) . . . . ? 
C1 C2 C3 C4 176.5(5) . . . . ? 
S3 C17 C18 S1 -64.8(4) . . . . ? 
C1 S1 C18 C17 139.3(3) . . . . ? 
C14 S2 C15 C16 -65.4(4) . . . . ? 
C7 C8 C11 C12 -0.6(6) . . . . ? 
C9 C8 C11 C12 179.0(4) . . . . ? 
C8 C11 C12 C13 -0.4(7) . . . . ? 
N2 C13 C12 C11 1.0(7) . . . . ? 
C14 C13 C12 C11 -176.9(5) . . . . ? 
C5 C10 C9 C8 0.8(7) . . . . ? 
C7 C8 C9 C10 -0.4(7) . . . . ? 
C11 C8 C9 C10 -179.9(4) . . . . ? 
S2 C15 C16 S3 -50.5(5) . . . . ? 
C17 S3 C16 C15 -69.0(4) . . . . ? 
N2 C13 C14 S2 9.3(6) . . . . ? 
C12 C13 C14 S2 -172.7(4) . . . . ? 
C15 S2 C14 C13 96.2(4) . . . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.51
_refine_diff_density_min   -0.35 
_refine_diff_density_rms    0.06 

data_NISPNF
_database_code_CSD                  191666

_refine_special_details
;
The water H atoms could not be located and so are not included in the
refinement, but are accounted for in the calculation of formula weight,
density, linear absorption coefficient, etc. Two of the three BF4- anions 
exhibited disorder of their F atoms which were each modelled over two 
occuoied sites. 
;



_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety         
'C36 H36 F N4 Ni2 S6 3+, 3(B F4 -), C2 H3 N, H2 O'
_chemical_formula_sum            'C38 H41 B3 F13 N5 Ni2 O S6'
_chemical_formula_weight          1172.96 


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' 
'B'  'B'   0.0013   0.0007 
'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' 
'F'  'F'   0.0171   0.0103 
'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' 
'O'  'O'   0.0106   0.0060 
'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                    12.471(5) 
_cell_length_b                    12.777(3) 
_cell_length_c                    15.590(2) 
_cell_angle_alpha                 96.16(2) 
_cell_angle_beta                  97.46(2) 
_cell_angle_gamma                 107.63(2) 
_cell_volume                      2319.0(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     210(2) 
_cell_measurement_reflns_used     50 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       14.4 

_exptl_crystal_description        block 
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.680 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1192 
_exptl_absorpt_coefficient_mu     1.174 
_exptl_absorpt_correction_type    psi-scans 
_exptl_absorpt_correction_T_min   0.696 
_exptl_absorpt_correction_T_max   0.816 
_exptl_absorpt_process_details    'X-RED (Stoe, 1997)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       210(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   'Stoe Stadi-4 four circle' 
_diffrn_measurement_method        omega-theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6430 
_diffrn_reflns_av_R_equivalents   0.0698 
_diffrn_reflns_av_sigmaI/netI     0.0679 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.67 
_diffrn_reflns_theta_max          22.52 
_reflns_number_total              6061 
_reflns_number_gt                 4261 
_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_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^)+(0.0671P)^2^+14.8243P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'direct and difference fourier methods' 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    'initially placed geometrically'
_refine_ls_hydrogen_treatment     'riding model'
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6061 
_refine_ls_number_parameters      607 
_refine_ls_number_restraints      366 
_refine_ls_R_factor_all           0.1053 
_refine_ls_R_factor_gt            0.0688 
_refine_ls_wR_factor_ref          0.1794 
_refine_ls_wR_factor_gt           0.1512 
_refine_ls_goodness_of_fit_ref    1.039 
_refine_ls_restrained_S_all       1.106 
_refine_ls_shift/su_max           0.014 
_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_symetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ni Ni 0.22114(4) 0.20990(4) 0.07692(3) 0.02644(15) Uani 1 1 d . . . 
S1 S 0.28238(10) 0.07380(9) 0.14962(7) 0.0369(3) Uani 1 1 d . . . 
S3 S 0.29239(9) 0.15099(9) -0.04831(7) 0.0322(3) Uani 1 1 d . . . 
S2 S 0.03200(9) 0.14078(9) -0.01590(7) 0.0344(3) Uani 1 1 d . . . 
N2 N 0.2161(3) 0.3540(3) 0.0356(2) 0.0287(10) Uani 1 1 d . . . 
N1 N 0.3804(3) 0.3075(3) 0.1313(2) 0.0312(10) Uani 1 1 d . . . 
C13 C 0.1274(4) 0.3691(4) -0.0101(3) 0.0361(13) Uani 1 1 d . . . 
C12 C 0.1378(4) 0.4726(4) -0.0388(3) 0.0495(15) Uani 1 1 d . . . 
H12A H 0.0752 0.4836 -0.0726 0.059 Uiso 1 1 calc R . . 
C11 C 0.2402(4) 0.5564(4) -0.0166(3) 0.0488(16) Uani 1 1 d . . . 
H11A H 0.2473 0.6250 -0.0358 0.059 Uiso 1 1 calc R . . 
C8 C 0.3332(4) 0.5425(4) 0.0333(3) 0.0390(14) Uani 1 1 d . . . 
C7 C 0.3180(3) 0.4370(4) 0.0584(3) 0.0341(13) Uani 1 1 d . . . 
C9 C 0.4434(4) 0.6243(4) 0.0639(3) 0.0560(16) Uani 1 1 d . . . 
H9A H 0.4577 0.6961 0.0492 0.067 Uiso 1 1 calc R . . 
C10 C 0.5271(5) 0.5994(4) 0.1136(3) 0.0564(18) Uani 1 1 d . . . 
H10A H 0.5982 0.6549 0.1327 0.068 Uiso 1 1 calc R . . 
C5 C 0.5115(4) 0.4933(4) 0.1377(3) 0.0373(14) Uani 1 1 d . . . 
C6 C 0.4062(3) 0.4128(4) 0.1112(3) 0.0342(13) Uani 1 1 d . . . 
C4 C 0.5942(4) 0.4628(4) 0.1903(3) 0.0475(16) Uani 1 1 d . . . 
H4A H 0.6672 0.5145 0.2110 0.057 Uiso 1 1 calc R . . 
C3 C 0.5677(4) 0.3569(4) 0.2115(3) 0.0446(15) Uani 1 1 d . . . 
H3A H 0.6224 0.3360 0.2467 0.053 Uiso 1 1 calc R . . 
C2 C 0.4582(3) 0.2803(4) 0.1799(3) 0.0376(13) Uani 1 1 d . . . 
C1 C 0.4250(4) 0.1652(4) 0.2017(3) 0.0442(15) Uani 1 1 d . . . 
H1A H 0.4297 0.1702 0.2654 0.053 Uiso 1 1 calc R . . 
H1B H 0.4810 0.1306 0.1852 0.053 Uiso 1 1 calc R . . 
C18 C 0.3142(4) -0.0061(4) 0.0584(3) 0.0415(14) Uani 1 1 d . . . 
H18A H 0.3654 -0.0452 0.0816 0.050 Uiso 1 1 calc R . . 
H18B H 0.2431 -0.0625 0.0279 0.050 Uiso 1 1 calc R . . 
C17 C 0.3687(4) 0.0626(4) -0.0071(3) 0.0395(14) Uani 1 1 d . . . 
H17A H 0.3754 0.0123 -0.0567 0.047 Uiso 1 1 calc R . . 
H17B H 0.4462 0.1091 0.0205 0.047 Uiso 1 1 calc R . . 
C16 C 0.1639(4) 0.0545(4) -0.1151(3) 0.0379(14) Uani 1 1 d . . . 
H16A H 0.1792 0.0332 -0.1735 0.045 Uiso 1 1 calc R . . 
H16B H 0.1385 -0.0129 -0.0884 0.045 Uiso 1 1 calc R . . 
C15 C 0.0719(4) 0.1093(4) -0.1227(3) 0.0471(16) Uani 1 1 d . . . 
H15A H 0.0043 0.0598 -0.1631 0.057 Uiso 1 1 calc R . . 
H15B H 0.0994 0.1783 -0.1470 0.057 Uiso 1 1 calc R . . 
C14 C 0.0145(3) 0.2759(4) -0.0250(3) 0.0380(13) Uani 1 1 d . . . 
H14A H -0.0272 0.2731 -0.0834 0.046 Uiso 1 1 calc R . . 
H14B H -0.0314 0.2918 0.0180 0.046 Uiso 1 1 calc R . . 
F F 0.15521(19) 0.24617(19) 0.17961(15) 0.0362(7) Uani 1 1 d U . . 
Ni' Ni 0.14079(4) 0.31415(4) 0.29546(3) 0.02728(15) Uani 1 1 d . . . 
S1' S 0.01678(10) 0.12993(10) 0.30624(8) 0.0393(4) Uani 1 1 d . . . 
S3' S 0.08356(10) 0.38020(10) 0.42706(7) 0.0388(3) Uani 1 1 d . . . 
S2' S 0.04933(9) 0.43658(9) 0.22388(7) 0.0353(3) Uani 1 1 d . . . 
N2' N 0.2813(3) 0.4502(3) 0.3047(2) 0.0253(9) Uani 1 1 d . . . 
N1' N 0.2592(3) 0.2583(3) 0.3611(2) 0.0329(11) Uani 1 1 d . . . 
C13' C 0.2854(3) 0.5434(3) 0.2742(3) 0.0299(12) Uani 1 1 d . . . 
C12' C 0.3893(4) 0.6322(4) 0.2887(3) 0.0420(15) Uani 1 1 d . . . 
H12B H 0.3917 0.6990 0.2678 0.050 Uiso 1 1 calc R . . 
C11' C 0.4865(4) 0.6215(4) 0.3332(3) 0.0378(14) Uani 1 1 d . . . 
H11B H 0.5557 0.6805 0.3422 0.045 Uiso 1 1 calc R . . 
C8' C 0.4826(3) 0.5232(4) 0.3649(3) 0.0318(13) Uani 1 1 d . . . 
C7' C 0.3780(3) 0.4394(3) 0.3493(3) 0.0299(12) Uani 1 1 d . . . 
C9' C 0.5789(4) 0.5004(4) 0.4119(3) 0.0387(14) Uani 1 1 d . . . 
H9B H 0.6509 0.5557 0.4237 0.046 Uiso 1 1 calc R . . 
C10' C 0.5675(4) 0.4016(4) 0.4390(3) 0.0411(14) Uani 1 1 d . . . 
H10B H 0.6321 0.3891 0.4686 0.049 Uiso 1 1 calc R . . 
C5' C 0.4608(3) 0.3159(4) 0.4242(3) 0.0353(13) Uani 1 1 d . . . 
C6' C 0.3648(3) 0.3338(4) 0.3789(3) 0.0309(12) Uani 1 1 d . . . 
C4' C 0.4410(4) 0.2101(4) 0.4504(3) 0.0431(14) Uani 1 1 d . . . 
H4B H 0.5013 0.1925 0.4817 0.052 Uiso 1 1 calc R . . 
C3' C 0.3345(4) 0.1336(4) 0.4302(3) 0.0401(14) Uani 1 1 d . . . 
H3B H 0.3219 0.0628 0.4468 0.048 Uiso 1 1 calc R . . 
C2' C 0.2434(4) 0.1599(3) 0.3848(3) 0.0379(14) Uani 1 1 d . . . 
C1' C 0.1244(4) 0.0758(4) 0.3585(3) 0.0450(15) Uani 1 1 d . . . 
H1C H 0.0995 0.0470 0.4109 0.054 Uiso 1 1 calc R . . 
H1D H 0.1283 0.0132 0.3182 0.054 Uiso 1 1 calc R . . 
C18' C -0.0546(4) 0.1577(4) 0.3954(3) 0.0530(17) Uani 1 1 d . . . 
H18C H -0.1225 0.1755 0.3716 0.064 Uiso 1 1 calc R . . 
H18D H -0.0805 0.0899 0.4214 0.064 Uiso 1 1 calc R . . 
C17' C 0.0170(4) 0.2510(5) 0.4667(3) 0.0544(18) Uani 1 1 d . . . 
H17C H 0.0770 0.2276 0.4982 0.065 Uiso 1 1 calc R . . 
H17D H -0.0312 0.2649 0.5085 0.065 Uiso 1 1 calc R . . 
C16' C -0.0388(4) 0.4149(4) 0.3772(3) 0.0470(15) Uani 1 1 d . . . 
H16C H -0.0972 0.3474 0.3449 0.056 Uiso 1 1 calc R . . 
H16D H -0.0719 0.4468 0.4229 0.056 Uiso 1 1 calc R . . 
C15' C -0.0025(4) 0.4965(4) 0.3163(3) 0.0485(16) Uani 1 1 d . . . 
H15C H 0.0583 0.5625 0.3485 0.058 Uiso 1 1 calc R . . 
H15D H -0.0673 0.5199 0.2939 0.058 Uiso 1 1 calc R . . 
C14' C 0.1784(4) 0.5483(4) 0.2202(3) 0.0385(14) Uani 1 1 d . . . 
H14C H 0.1896 0.5479 0.1591 0.046 Uiso 1 1 calc R . . 
H14D H 0.1673 0.6190 0.2402 0.046 Uiso 1 1 calc R . . 
B1 B 0.8144(3) 0.7721(4) 0.3269(3) 0.063(2) Uani 1 1 d D . . 
F1 F 0.9119(3) 0.8572(3) 0.3448(3) 0.1314(18) Uani 1 1 d DU A . 
F2 F 0.8284(6) 0.6702(4) 0.3310(5) 0.104(3) Uiso 0.50 1 d PD A 1 
F3 F 0.7603(4) 0.7858(5) 0.4004(3) 0.0703(18) Uiso 0.50 1 d PD A 1 
F4 F 0.7444(5) 0.7649(5) 0.2518(4) 0.083(2) Uiso 0.50 1 d PD A 1 
F2' F 0.8423(6) 0.6887(5) 0.2793(5) 0.149(4) Uiso 0.50 1 d PD A 2 
F3' F 0.7671(5) 0.7301(6) 0.3934(4) 0.099(3) Uiso 0.50 1 d PD A 2 
F4' F 0.7365(5) 0.8027(5) 0.2706(4) 0.085(2) Uiso 0.50 1 d PD A 2 
B2 B -0.2436(3) 0.2137(3) 0.1543(3) 0.0404(16) Uani 1 1 d D . . 
F5 F -0.1657(2) 0.1982(2) 0.1050(2) 0.0695(10) Uani 1 1 d DU . . 
F6 F -0.2082(2) 0.3222(2) 0.1960(2) 0.0658(11) Uani 1 1 d DU . . 
F7 F -0.3464(2) 0.1933(3) 0.1004(2) 0.0713(11) Uani 1 1 d DU . . 
F8 F -0.2591(4) 0.1416(3) 0.2133(2) 0.1174(16) Uani 1 1 d DU . . 
B3 B -0.2672(3) 0.1845(3) 0.5521(3) 0.066(2) Uani 1 1 d D . . 
F9 F -0.1801(4) 0.1451(5) 0.5775(4) 0.0640(17) Uiso 0.50 1 d PD B 3 
F10 F -0.2251(8) 0.2890(6) 0.5987(6) 0.119(3) Uiso 0.50 1 d PD B 3 
F11 F -0.2797(6) 0.2115(6) 0.4665(4) 0.091(2) Uiso 0.50 1 d PD B 3 
F12 F -0.3694(5) 0.1432(6) 0.5783(5) 0.080(2) Uiso 0.50 1 d PD B 3 
F9' F -0.2044(4) 0.1154(4) 0.5377(4) 0.0591(17) Uiso 0.50 1 d PD B 4 
F10' F -0.2299(8) 0.2955(5) 0.5516(7) 0.129(3) Uiso 0.50 1 d PD B 4 
F11' F -0.3728(5) 0.1082(6) 0.5296(5) 0.090(2) Uiso 0.50 1 d PD B 4 
F12' F -0.2741(12) 0.1880(13) 0.6418(5) 0.215(6) Uiso 0.50 1 d PD B 4 
C1S C 0.6103(7) -0.0311(6) 0.3396(4) 0.097(3) Uani 1 1 d . . . 
H1S1 H 0.6503 -0.0821 0.3562 0.146 Uiso 1 1 calc R . . 
H1S2 H 0.5628 -0.0219 0.3825 0.146 Uiso 1 1 calc R . . 
H1S3 H 0.6653 0.0404 0.3371 0.146 Uiso 1 1 calc R . . 
C2S C 0.5383(5) -0.0759(4) 0.2533(4) 0.066(2) Uani 1 1 d . . . 
N3S N 0.4830(5) -0.1133(5) 0.1873(4) 0.096(2) Uani 1 1 d . . . 
O1W O -0.0803(5) 0.2281(5) -0.2403(4) 0.148(2) Uani 1 1 d U . . 

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 
Ni 0.0345(2) 0.0222(3) 0.0219(3) 0.0010(2) 0.0052(2) 0.0087(2) 
S1 0.0510(6) 0.0356(6) 0.0283(6) 0.0070(5) 0.0067(5) 0.0194(5) 
S3 0.0373(5) 0.0292(5) 0.0279(6) 0.0002(5) 0.0081(4) 0.0077(4) 
S2 0.0371(5) 0.0324(6) 0.0305(6) -0.0003(5) 0.0053(5) 0.0084(4) 
N2 0.0370(17) 0.0283(18) 0.0200(17) 0.0057(15) 0.0052(14) 0.0086(14) 
N1 0.0353(16) 0.0280(17) 0.0319(19) -0.0010(16) 0.0110(15) 0.0121(14) 
C13 0.049(2) 0.036(2) 0.028(2) 0.0083(19) 0.0087(19) 0.0190(19) 
C12 0.084(3) 0.053(2) 0.030(2) 0.015(2) 0.013(2) 0.046(2) 
C11 0.081(3) 0.034(2) 0.036(3) 0.014(2) 0.023(2) 0.017(2) 
C8 0.062(2) 0.029(2) 0.030(2) 0.0129(19) 0.021(2) 0.012(2) 
C7 0.041(2) 0.028(2) 0.032(2) 0.0014(19) 0.0172(18) 0.0053(18) 
C9 0.097(3) 0.031(3) 0.043(2) 0.009(2) 0.045(2) 0.011(2) 
C10 0.077(3) 0.043(3) 0.030(2) -0.006(2) 0.022(2) -0.011(3) 
C5 0.034(2) 0.034(3) 0.031(2) -0.008(2) 0.0111(18) -0.0046(19) 
C6 0.040(2) 0.034(2) 0.029(2) -0.0077(19) 0.0181(17) 0.0106(18) 
C4 0.029(2) 0.061(3) 0.032(2) -0.029(2) 0.0091(19) -0.005(2) 
C3 0.030(2) 0.059(3) 0.037(3) -0.020(2) 0.0008(19) 0.016(2) 
C2 0.042(2) 0.049(2) 0.029(2) -0.005(2) 0.0135(18) 0.0263(18) 
C1 0.053(2) 0.057(3) 0.026(2) -0.002(2) -0.005(2) 0.030(2) 
C18 0.052(2) 0.027(2) 0.045(3) -0.003(2) 0.000(2) 0.0190(19) 
C17 0.033(2) 0.038(2) 0.040(3) -0.010(2) 0.002(2) 0.0074(19) 
C16 0.045(2) 0.033(2) 0.033(2) -0.006(2) 0.006(2) 0.0116(19) 
C15 0.043(2) 0.058(3) 0.029(3) -0.017(2) -0.001(2) 0.011(2) 
C14 0.043(2) 0.057(3) 0.023(2) 0.010(2) 0.0050(18) 0.0275(19) 
F 0.0493(12) 0.0377(12) 0.0234(12) -0.0012(10) 0.0086(10) 0.0175(10) 
Ni' 0.0337(2) 0.0254(3) 0.0210(3) 0.0009(2) 0.0040(2) 0.0081(2) 
S1' 0.0435(6) 0.0343(6) 0.0314(6) 0.0040(5) 0.0018(5) 0.0020(5) 
S3' 0.0424(6) 0.0443(6) 0.0251(6) -0.0036(5) 0.0044(5) 0.0108(5) 
S2' 0.0421(5) 0.0348(6) 0.0284(6) -0.0006(5) 0.0022(5) 0.0150(5) 
N2' 0.0323(15) 0.0247(16) 0.0203(17) 0.0003(14) 0.0062(13) 0.0115(13) 
N1' 0.0389(17) 0.0394(19) 0.0198(18) 0.0055(16) 0.0040(15) 0.0116(15) 
C13' 0.041(2) 0.029(2) 0.024(2) 0.0011(18) 0.0102(17) 0.0161(17) 
C12' 0.046(2) 0.028(2) 0.046(3) 0.005(2) 0.017(2) -0.001(2) 
C11' 0.036(2) 0.031(2) 0.042(3) 0.002(2) 0.0139(19) 0.0025(19) 
C8' 0.037(2) 0.028(2) 0.021(2) -0.0105(19) 0.0043(18) 0.0026(18) 
C7' 0.040(2) 0.026(2) 0.023(2) -0.0021(18) 0.0059(17) 0.0125(17) 
C9' 0.027(2) 0.051(3) 0.029(2) -0.008(2) 0.0012(18) 0.004(2) 
C10' 0.043(2) 0.060(3) 0.024(2) -0.004(2) 0.0023(19) 0.027(2) 
C5' 0.040(2) 0.045(2) 0.024(2) 0.003(2) 0.0060(18) 0.0181(18) 
C6' 0.0351(19) 0.046(2) 0.012(2) -0.0044(19) 0.0016(16) 0.0170(18) 
C4' 0.055(2) 0.056(3) 0.027(2) 0.009(2) -0.001(2) 0.033(2) 
C3' 0.055(2) 0.032(2) 0.037(3) 0.013(2) -0.003(2) 0.0202(19) 
C2' 0.057(3) 0.020(2) 0.031(2) 0.0101(19) 0.012(2) 0.000(2) 
C1' 0.060(3) 0.033(2) 0.040(3) 0.008(2) 0.003(2) 0.013(2) 
C18' 0.056(3) 0.056(3) 0.043(3) 0.019(2) 0.018(2) 0.005(2) 
C17' 0.056(3) 0.073(4) 0.031(3) 0.011(3) 0.013(2) 0.012(3) 
C16' 0.048(2) 0.058(3) 0.030(3) -0.015(2) 0.004(2) 0.019(2) 
C15' 0.043(2) 0.045(3) 0.062(3) -0.002(2) 0.012(2) 0.0220(19) 
C14' 0.057(2) 0.030(2) 0.033(2) 0.004(2) 0.011(2) 0.0190(19) 
B1 0.048(3) 0.091(5) 0.046(4) 0.029(3) -0.003(3) 0.013(3) 
F1 0.088(3) 0.109(3) 0.138(3) 0.051(3) -0.015(2) -0.052(2) 
B2 0.038(2) 0.039(3) 0.041(3) -0.010(3) 0.008(2) 0.014(2) 
F5 0.0654(15) 0.0540(17) 0.086(2) -0.0131(16) 0.0342(14) 0.0136(14) 
F6 0.0495(15) 0.0608(18) 0.073(2) -0.0266(16) 0.0000(15) 0.0144(13) 
F7 0.0535(15) 0.0666(19) 0.080(2) -0.0258(17) -0.0082(16) 0.0195(14) 
F8 0.172(3) 0.125(3) 0.085(2) 0.065(2) 0.053(2) 0.061(2) 
B3 0.046(3) 0.046(3) 0.109(6) 0.016(4) 0.016(3) 0.016(3) 
C1S 0.113(5) 0.093(5) 0.057(4) 0.005(4) -0.002(4) 0.002(5) 
C2S 0.076(3) 0.033(3) 0.083(4) 0.023(3) 0.009(3) 0.009(3) 
N3S 0.113(4) 0.071(3) 0.087(4) 0.006(3) -0.022(4) 0.025(3) 
O1W 0.217(4) 0.175(4) 0.094(4) 0.016(3) 0.005(4) 0.137(3) 

_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 
Ni F 1.967(3) . ? 
Ni N1 2.013(3) . ? 
Ni N2 2.031(4) . ? 
Ni S3 2.3892(14) . ? 
Ni S1 2.4278(15) . ? 
Ni S2 2.4527(15) . ? 
S1 C18 1.817(5) . ? 
S1 C1 1.830(4) . ? 
S3 C17 1.800(5) . ? 
S3 C16 1.807(4) . ? 
S2 C14 1.822(5) . ? 
S2 C15 1.837(5) . ? 
N2 C13 1.311(6) . ? 
N2 C7 1.361(5) . ? 
N1 C2 1.306(6) . ? 
N1 C6 1.366(6) . ? 
C13 C12 1.416(7) . ? 
C13 C14 1.514(6) . ? 
C12 C11 1.369(6) . ? 
C11 C8 1.380(7) . ? 
C8 C7 1.408(7) . ? 
C8 C9 1.436(6) . ? 
C7 C6 1.417(6) . ? 
C9 C10 1.354(8) . ? 
C10 C5 1.408(7) . ? 
C5 C6 1.379(5) . ? 
C5 C4 1.407(7) . ? 
C4 C3 1.380(7) . ? 
C3 C2 1.406(5) . ? 
C2 C1 1.492(7) . ? 
C18 C17 1.513(7) . ? 
C16 C15 1.514(7) . ? 
F Ni' 1.973(2) . ? 
Ni' N1' 2.034(4) . ? 
Ni' N2' 2.037(3) . ? 
Ni' S3' 2.4091(14) . ? 
Ni' S1' 2.4306(14) . ? 
Ni' S2' 2.4735(15) . ? 
S1' C18' 1.805(6) . ? 
S1' C1' 1.828(5) . ? 
S3' C16' 1.817(5) . ? 
S3' C17' 1.821(6) . ? 
S2' C14' 1.811(4) . ? 
S2' C15' 1.841(5) . ? 
N2' C13' 1.318(6) . ? 
N2' C7' 1.364(5) . ? 
N1' C2' 1.314(6) . ? 
N1' C6' 1.349(5) . ? 
C13' C12' 1.412(5) . ? 
C13' C14' 1.505(6) . ? 
C12' C11' 1.367(7) . ? 
C11' C8' 1.388(7) . ? 
C8' C7' 1.387(5) . ? 
C8' C9' 1.447(7) . ? 
C7' C6' 1.442(6) . ? 
C9' C10' 1.348(7) . ? 
C10' C5' 1.417(6) . ? 
C5' C6' 1.401(6) . ? 
C5' C4' 1.413(7) . ? 
C4' C3' 1.363(6) . ? 
C3' C2' 1.407(7) . ? 
C2' C1' 1.519(6) . ? 
C18' C17' 1.506(7) . ? 
C16' C15' 1.494(7) . ? 
B1 F1 1.335(5) . ? 
B1 F3' 1.341(7) . ? 
B1 F4 1.344(6) . ? 
B1 F2 1.371(7) . ? 
B1 F2' 1.389(8) . ? 
B1 F4' 1.397(7) . ? 
B1 F3 1.425(6) . ? 
B2 F5 1.362(5) . ? 
B2 F8 1.362(6) . ? 
B2 F7 1.373(5) . ? 
B2 F6 1.379(5) . ? 
B3 F10' 1.354(7) . ? 
B3 F11' 1.355(6) . ? 
B3 F10 1.362(7) . ? 
B3 F12 1.358(7) . ? 
B3 F9 1.362(7) . ? 
B3 F9' 1.366(7) . ? 
B3 F12' 1.410(9) . ? 
B3 F11 1.414(7) . ? 
C1S C2S 1.467(9) . ? 
C2S N3S 1.128(8) . ? 

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 
F Ni N1 93.56(12) . . ? 
F Ni N2 89.99(13) . . ? 
N1 Ni N2 81.11(14) . . ? 
F Ni S3 175.51(7) . . ? 
N1 Ni S3 89.71(11) . . ? 
N2 Ni S3 93.56(11) . . ? 
F Ni S1 89.46(9) . . ? 
N1 Ni S1 81.81(11) . . ? 
N2 Ni S1 162.84(9) . . ? 
S3 Ni S1 87.96(5) . . ? 
F Ni S2 91.38(8) . . ? 
N1 Ni S2 161.52(11) . . ? 
N2 Ni S2 81.10(9) . . ? 
S3 Ni S2 86.46(5) . . ? 
S1 Ni S2 116.06(5) . . ? 
C18 S1 C1 101.8(2) . . ? 
C18 S1 Ni 101.16(17) . . ? 
C1 S1 Ni 97.51(18) . . ? 
C17 S3 C16 103.7(2) . . ? 
C17 S3 Ni 102.69(16) . . ? 
C16 S3 Ni 101.73(16) . . ? 
C14 S2 C15 100.2(2) . . ? 
C14 S2 Ni 96.93(13) . . ? 
C15 S2 Ni 100.23(15) . . ? 
C13 N2 C7 121.5(4) . . ? 
C13 N2 Ni 125.8(3) . . ? 
C7 N2 Ni 112.7(3) . . ? 
C2 N1 C6 119.1(3) . . ? 
C2 N1 Ni 127.7(3) . . ? 
C6 N1 Ni 113.2(3) . . ? 
N2 C13 C12 119.8(4) . . ? 
N2 C13 C14 117.8(4) . . ? 
C12 C13 C14 122.3(4) . . ? 
C11 C12 C13 119.2(5) . . ? 
C12 C11 C8 121.6(5) . . ? 
C11 C8 C7 116.5(4) . . ? 
C11 C8 C9 127.2(5) . . ? 
C7 C8 C9 116.3(4) . . ? 
N2 C7 C8 121.5(4) . . ? 
N2 C7 C6 116.5(4) . . ? 
C8 C7 C6 122.0(4) . . ? 
C10 C9 C8 120.9(5) . . ? 
C9 C10 C5 122.4(4) . . ? 
C6 C5 C10 118.6(5) . . ? 
C6 C5 C4 116.2(4) . . ? 
C10 C5 C4 125.1(4) . . ? 
N1 C6 C5 124.0(4) . . ? 
N1 C6 C7 116.3(3) . . ? 
C5 C6 C7 119.8(4) . . ? 
C3 C4 C5 119.8(4) . . ? 
C4 C3 C2 119.5(5) . . ? 
N1 C2 C3 121.4(4) . . ? 
N1 C2 C1 117.1(3) . . ? 
C3 C2 C1 121.5(4) . . ? 
C2 C1 S1 115.8(3) . . ? 
C17 C18 S1 114.3(3) . . ? 
C18 C17 S3 114.6(3) . . ? 
C15 C16 S3 109.0(3) . . ? 
C16 C15 S2 111.6(3) . . ? 
C13 C14 S2 112.7(3) . . ? 
Ni F Ni' 161.31(12) . . ? 
F Ni' N1' 93.64(13) . . ? 
F Ni' N2' 94.72(12) . . ? 
N1' Ni' N2' 80.89(14) . . ? 
F Ni' S3' 168.75(7) . . ? 
N1' Ni' S3' 93.79(11) . . ? 
N2' Ni' S3' 94.78(10) . . ? 
F Ni' S1' 85.49(8) . . ? 
N1' Ni' S1' 81.52(10) . . ? 
N2' Ni' S1' 162.39(11) . . ? 
S3' Ni' S1' 87.27(5) . . ? 
F Ni' S2' 89.71(9) . . ? 
N1' Ni' S2' 161.77(10) . . ? 
N2' Ni' S2' 80.97(11) . . ? 
S3' Ni' S2' 85.85(5) . . ? 
S1' Ni' S2' 116.63(5) . . ? 
C18' S1' C1' 102.5(3) . . ? 
C18' S1' Ni' 102.49(17) . . ? 
C1' S1' Ni' 98.73(15) . . ? 
C16' S3' C17' 102.7(2) . . ? 
C16' S3' Ni' 98.69(16) . . ? 
C17' S3' Ni' 101.95(18) . . ? 
C14' S2' C15' 101.2(2) . . ? 
C14' S2' Ni' 97.64(17) . . ? 
C15' S2' Ni' 100.97(18) . . ? 
C13' N2' C7' 119.7(3) . . ? 
C13' N2' Ni' 126.9(3) . . ? 
C7' N2' Ni' 113.4(3) . . ? 
C2' N1' C6' 119.3(4) . . ? 
C2' N1' Ni' 127.5(3) . . ? 
C6' N1' Ni' 113.3(3) . . ? 
N2' C13' C12' 120.1(4) . . ? 
N2' C13' C14' 117.6(3) . . ? 
C12' C13' C14' 122.3(4) . . ? 
C11' C12' C13' 120.4(5) . . ? 
C12' C11' C8' 119.7(4) . . ? 
C11' C8' C7' 117.3(4) . . ? 
C11' C8' C9' 125.4(4) . . ? 
C7' C8' C9' 117.3(4) . . ? 
N2' C7' C8' 122.8(4) . . ? 
N2' C7' C6' 115.5(3) . . ? 
C8' C7' C6' 121.7(4) . . ? 
C10' C9' C8' 121.3(4) . . ? 
C9' C10' C5' 121.8(4) . . ? 
C6' C5' C4' 115.3(4) . . ? 
C6' C5' C10' 119.1(4) . . ? 
C4' C5' C10' 125.6(4) . . ? 
N1' C6' C5' 124.3(4) . . ? 
N1' C6' C7' 117.0(4) . . ? 
C5' C6' C7' 118.8(4) . . ? 
C3' C4' C5' 119.9(4) . . ? 
C4' C3' C2' 120.4(4) . . ? 
N1' C2' C3' 120.8(4) . . ? 
N1' C2' C1' 117.2(4) . . ? 
C3' C2' C1' 122.0(4) . . ? 
C2' C1' S1' 114.8(3) . . ? 
C17' C18' S1' 115.0(4) . . ? 
C18' C17' S3' 113.8(4) . . ? 
C15' C16' S3' 109.8(3) . . ? 
C16' C15' S2' 111.6(4) . . ? 
C13' C14' S2' 115.4(3) . . ? 
F1 B1 F3' 119.0(4) . . ? 
F1 B1 F4 116.9(4) . . ? 
F3' B1 F4 117.7(5) . . ? 
F1 B1 F2 114.1(5) . . ? 
F3' B1 F2 71.3(5) . . ? 
F4 B1 F2 108.2(5) . . ? 
F1 B1 F2' 103.8(4) . . ? 
F3' B1 F2' 107.7(6) . . ? 
F4 B1 F2' 83.2(5) . . ? 
F2 B1 F2' 37.6(5) . . ? 
F1 B1 F4' 107.5(4) . . ? 
F3' B1 F4' 110.9(5) . . ? 
F4 B1 F4' 24.3(4) . . ? 
F2 B1 F4' 130.2(5) . . ? 
F2' B1 F4' 107.4(5) . . ? 
F1 B1 F3 103.6(4) . . ? 
F3' B1 F3 30.9(4) . . ? 
F4 B1 F3 110.8(5) . . ? 
F2 B1 F3 102.0(5) . . ? 
F2' B1 F3 138.4(5) . . ? 
F4' B1 F3 93.3(5) . . ? 
F5 B2 F8 110.3(4) . . ? 
F5 B2 F7 109.1(3) . . ? 
F8 B2 F7 108.2(3) . . ? 
F5 B2 F6 109.8(3) . . ? 
F8 B2 F6 110.9(4) . . ? 
F7 B2 F6 108.5(4) . . ? 
F10' B3 F11' 131.6(7) . . ? 
F10' B3 F10 31.9(6) . . ? 
F11' B3 F10 134.2(6) . . ? 
F10' B3 F12 116.2(6) . . ? 
F11' B3 F12 35.5(4) . . ? 
F10 B3 F12 102.6(6) . . ? 
F10' B3 F9 112.0(6) . . ? 
F11' B3 F9 116.4(5) . . ? 
F10 B3 F9 99.9(5) . . ? 
F12 B3 F9 120.0(5) . . ? 
F10' B3 F9' 124.6(6) . . ? 
F11' B3 F9' 98.5(5) . . ? 
F10 B3 F9' 124.9(5) . . ? 
F12 B3 F9' 118.7(5) . . ? 
F9 B3 F9' 28.6(3) . . ? 
F10' B3 F12' 97.7(8) . . ? 
F11' B3 F12' 91.3(7) . . ? 
F10 B3 F12' 66.4(8) . . ? 
F12 B3 F12' 59.4(6) . . ? 
F9 B3 F12' 81.2(8) . . ? 
F9' B3 F12' 104.0(8) . . ? 
F10' B3 F11 67.6(6) . . ? 
F11' B3 F11 88.0(5) . . ? 
F10 B3 F11 99.4(6) . . ? 
F12 B3 F11 112.2(5) . . ? 
F9 B3 F11 117.8(5) . . ? 
F9' B3 F11 97.0(5) . . ? 
F12' B3 F11 158.8(9) . . ? 
N3S C2S C1S 178.0(7) . . ? 

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 
F Ni S1 C18 164.61(15) . . . . ? 
N1 Ni S1 C18 -101.71(18) . . . . ? 
N2 Ni S1 C18 -107.2(4) . . . . ? 
S3 Ni S1 C18 -11.71(14) . . . . ? 
S2 Ni S1 C18 73.35(15) . . . . ? 
F Ni S1 C1 -91.72(18) . . . . ? 
N1 Ni S1 C1 1.96(19) . . . . ? 
N2 Ni S1 C1 -3.5(4) . . . . ? 
S3 Ni S1 C1 91.96(17) . . . . ? 
S2 Ni S1 C1 177.02(17) . . . . ? 
F Ni S3 C17 -64.7(11) . . . . ? 
N1 Ni S3 C17 72.06(17) . . . . ? 
N2 Ni S3 C17 153.13(16) . . . . ? 
S1 Ni S3 C17 -9.76(13) . . . . ? 
S2 Ni S3 C17 -126.03(14) . . . . ? 
F Ni S3 C16 42.5(11) . . . . ? 
N1 Ni S3 C16 179.2(2) . . . . ? 
N2 Ni S3 C16 -99.69(19) . . . . ? 
S1 Ni S3 C16 97.43(17) . . . . ? 
S2 Ni S3 C16 -18.85(17) . . . . ? 
F Ni S2 C14 74.27(17) . . . . ? 
N1 Ni S2 C14 -31.3(4) . . . . ? 
N2 Ni S2 C14 -15.51(18) . . . . ? 
S3 Ni S2 C14 -109.67(16) . . . . ? 
S1 Ni S2 C14 164.34(15) . . . . ? 
F Ni S2 C15 175.9(2) . . . . ? 
N1 Ni S2 C15 70.4(4) . . . . ? 
N2 Ni S2 C15 86.2(2) . . . . ? 
S3 Ni S2 C15 -7.99(19) . . . . ? 
S1 Ni S2 C15 -93.98(19) . . . . ? 
F Ni N2 C13 -84.0(4) . . . . ? 
N1 Ni N2 C13 -177.6(4) . . . . ? 
S3 Ni N2 C13 93.3(4) . . . . ? 
S1 Ni N2 C13 -172.1(3) . . . . ? 
S2 Ni N2 C13 7.4(3) . . . . ? 
F Ni N2 C7 97.6(3) . . . . ? 
N1 Ni N2 C7 4.0(3) . . . . ? 
S3 Ni N2 C7 -85.2(3) . . . . ? 
S1 Ni N2 C7 9.4(6) . . . . ? 
S2 Ni N2 C7 -171.0(3) . . . . ? 
F Ni N1 C2 89.1(4) . . . . ? 
N2 Ni N1 C2 178.6(4) . . . . ? 
S3 Ni N1 C2 -87.8(4) . . . . ? 
S1 Ni N1 C2 0.2(4) . . . . ? 
S2 Ni N1 C2 -165.7(3) . . . . ? 
F Ni N1 C6 -92.4(3) . . . . ? 
N2 Ni N1 C6 -3.0(3) . . . . ? 
S3 Ni N1 C6 90.7(3) . . . . ? 
S1 Ni N1 C6 178.7(3) . . . . ? 
S2 Ni N1 C6 12.8(6) . . . . ? 
C7 N2 C13 C12 1.9(7) . . . . ? 
Ni N2 C13 C12 -176.4(3) . . . . ? 
C7 N2 C13 C14 -174.2(4) . . . . ? 
Ni N2 C13 C14 7.5(6) . . . . ? 
N2 C13 C12 C11 -1.5(7) . . . . ? 
C14 C13 C12 C11 174.5(5) . . . . ? 
C13 C12 C11 C8 -0.3(8) . . . . ? 
C12 C11 C8 C7 1.5(7) . . . . ? 
C12 C11 C8 C9 -177.4(5) . . . . ? 
C13 N2 C7 C8 -0.6(7) . . . . ? 
Ni N2 C7 C8 177.9(3) . . . . ? 
C13 N2 C7 C6 177.1(4) . . . . ? 
Ni N2 C7 C6 -4.4(5) . . . . ? 
C11 C8 C7 N2 -1.1(7) . . . . ? 
C9 C8 C7 N2 177.9(4) . . . . ? 
C11 C8 C7 C6 -178.7(4) . . . . ? 
C9 C8 C7 C6 0.3(7) . . . . ? 
C11 C8 C9 C10 179.2(5) . . . . ? 
C7 C8 C9 C10 0.4(7) . . . . ? 
C8 C9 C10 C5 0.2(8) . . . . ? 
C9 C10 C5 C6 -1.4(8) . . . . ? 
C9 C10 C5 C4 -178.9(5) . . . . ? 
C2 N1 C6 C5 1.4(7) . . . . ? 
Ni N1 C6 C5 -177.2(4) . . . . ? 
C2 N1 C6 C7 -179.9(4) . . . . ? 
Ni N1 C6 C7 1.5(5) . . . . ? 
C10 C5 C6 N1 -179.3(4) . . . . ? 
C4 C5 C6 N1 -1.6(7) . . . . ? 
C10 C5 C6 C7 2.0(7) . . . . ? 
C4 C5 C6 C7 179.7(4) . . . . ? 
N2 C7 C6 N1 2.0(6) . . . . ? 
C8 C7 C6 N1 179.7(4) . . . . ? 
N2 C7 C6 C5 -179.2(4) . . . . ? 
C8 C7 C6 C5 -1.5(7) . . . . ? 
C6 C5 C4 C3 0.7(7) . . . . ? 
C10 C5 C4 C3 178.3(5) . . . . ? 
C5 C4 C3 C2 0.2(7) . . . . ? 
C6 N1 C2 C3 -0.3(6) . . . . ? 
Ni N1 C2 C3 178.1(3) . . . . ? 
C6 N1 C2 C1 178.6(4) . . . . ? 
Ni N1 C2 C1 -3.0(6) . . . . ? 
C4 C3 C2 N1 -0.4(7) . . . . ? 
C4 C3 C2 C1 -179.3(4) . . . . ? 
N1 C2 C1 S1 4.8(6) . . . . ? 
C3 C2 C1 S1 -176.3(4) . . . . ? 
C18 S1 C1 C2 99.1(4) . . . . ? 
Ni S1 C1 C2 -4.0(4) . . . . ? 
C1 S1 C18 C17 -62.5(4) . . . . ? 
Ni S1 C18 C17 37.7(3) . . . . ? 
S1 C18 C17 S3 -52.5(4) . . . . ? 
C16 S3 C17 C18 -69.2(3) . . . . ? 
Ni S3 C17 C18 36.4(3) . . . . ? 
C17 S3 C16 C15 156.5(3) . . . . ? 
Ni S3 C16 C15 50.1(3) . . . . ? 
S3 C16 C15 S2 -64.0(4) . . . . ? 
C14 S2 C15 C16 140.6(3) . . . . ? 
Ni S2 C15 C16 41.6(3) . . . . ? 
N2 C13 C14 S2 -23.4(5) . . . . ? 
C12 C13 C14 S2 160.7(4) . . . . ? 
C15 S2 C14 C13 -77.9(3) . . . . ? 
Ni S2 C14 C13 23.8(3) . . . . ? 
N1 Ni F Ni' 3.0(5) . . . . ? 
N2 Ni F Ni' -78.1(5) . . . . ? 
S3 Ni F Ni' 139.7(8) . . . . ? 
S1 Ni F Ni' 84.8(5) . . . . ? 
S2 Ni F Ni' -159.2(5) . . . . ? 
Ni F Ni' N1' -59.0(5) . . . . ? 
Ni F Ni' N2' 22.2(5) . . . . ? 
Ni F Ni' S3' 169.8(2) . . . . ? 
Ni F Ni' S1' -140.1(5) . . . . ? 
Ni F Ni' S2' 103.1(5) . . . . ? 
F Ni' S1' C18' -164.3(2) . . . . ? 
N1' Ni' S1' C18' 101.3(2) . . . . ? 
N2' Ni' S1' C18' 104.3(4) . . . . ? 
S3' Ni' S1' C18' 7.08(19) . . . . ? 
S2' Ni' S1' C18' -76.90(19) . . . . ? 
F Ni' S1' C1' 90.70(19) . . . . ? 
N1' Ni' S1' C1' -3.7(2) . . . . ? 
N2' Ni' S1' C1' -0.7(4) . . . . ? 
S3' Ni' S1' C1' -97.91(18) . . . . ? 
S2' Ni' S1' C1' 178.11(17) . . . . ? 
F Ni' S3' C16' -40.7(5) . . . . ? 
N1' Ni' S3' C16' -172.00(18) . . . . ? 
N2' Ni' S3' C16' 106.84(19) . . . . ? 
S1' Ni' S3' C16' -90.69(17) . . . . ? 
S2' Ni' S3' C16' 26.27(16) . . . . ? 
F Ni' S3' C17' 64.3(5) . . . . ? 
N1' Ni' S3' C17' -67.0(2) . . . . ? 
N2' Ni' S3' C17' -148.2(2) . . . . ? 
S1' Ni' S3' C17' 14.32(18) . . . . ? 
S2' Ni' S3' C17' 131.29(18) . . . . ? 
F Ni' S2' C14' -87.64(17) . . . . ? 
N1' Ni' S2' C14' 13.2(4) . . . . ? 
N2' Ni' S2' C14' 7.19(18) . . . . ? 
S3' Ni' S2' C14' 102.71(16) . . . . ? 
S1' Ni' S2' C14' -172.44(16) . . . . ? 
F Ni' S2' C15' 169.35(15) . . . . ? 
N1' Ni' S2' C15' -89.8(4) . . . . ? 
N2' Ni' S2' C15' -95.82(17) . . . . ? 
S3' Ni' S2' C15' -0.30(14) . . . . ? 
S1' Ni' S2' C15' 84.54(15) . . . . ? 
F Ni' N2' C13' 86.6(3) . . . . ? 
N1' Ni' N2' C13' 179.6(4) . . . . ? 
S3' Ni' N2' C13' -87.3(3) . . . . ? 
S1' Ni' N2' C13' 176.6(3) . . . . ? 
S2' Ni' N2' C13' -2.3(3) . . . . ? 
F Ni' N2' C7' -94.7(3) . . . . ? 
N1' Ni' N2' C7' -1.8(3) . . . . ? 
S3' Ni' N2' C7' 91.3(3) . . . . ? 
S1' Ni' N2' C7' -4.7(5) . . . . ? 
S2' Ni' N2' C7' 176.3(3) . . . . ? 
F Ni' N1' C2' -83.2(4) . . . . ? 
N2' Ni' N1' C2' -177.4(4) . . . . ? 
S3' Ni' N1' C2' 88.3(4) . . . . ? 
S1' Ni' N1' C2' 1.7(4) . . . . ? 
S2' Ni' N1' C2' 176.6(3) . . . . ? 
F Ni' N1' C6' 95.4(3) . . . . ? 
N2' Ni' N1' C6' 1.2(3) . . . . ? 
S3' Ni' N1' C6' -93.1(3) . . . . ? 
S1' Ni' N1' C6' -179.8(3) . . . . ? 
S2' Ni' N1' C6' -4.9(6) . . . . ? 
C7' N2' C13' C12' -0.9(6) . . . . ? 
Ni' N2' C13' C12' 177.7(3) . . . . ? 
C7' N2' C13' C14' 175.9(4) . . . . ? 
Ni' N2' C13' C14' -5.5(6) . . . . ? 
N2' C13' C12' C11' 1.1(7) . . . . ? 
C14' C13' C12' C11' -175.6(4) . . . . ? 
C13' C12' C11' C8' -0.7(7) . . . . ? 
C12' C11' C8' C7' 0.1(7) . . . . ? 
C12' C11' C8' C9' 179.2(4) . . . . ? 
C13' N2' C7' C8' 0.3(6) . . . . ? 
Ni' N2' C7' C8' -178.5(3) . . . . ? 
C13' N2' C7' C6' -179.2(4) . . . . ? 
Ni' N2' C7' C6' 2.1(5) . . . . ? 
C11' C8' C7' N2' 0.1(6) . . . . ? 
C9' C8' C7' N2' -179.0(4) . . . . ? 
C11' C8' C7' C6' 179.5(4) . . . . ? 
C9' C8' C7' C6' 0.4(6) . . . . ? 
C11' C8' C9' C10' -178.8(5) . . . . ? 
C7' C8' C9' C10' 0.3(7) . . . . ? 
C8' C9' C10' C5' -1.0(7) . . . . ? 
C9' C10' C5' C6' 1.0(7) . . . . ? 
C9' C10' C5' C4' -179.9(5) . . . . ? 
C2' N1' C6' C5' -1.9(6) . . . . ? 
Ni' N1' C6' C5' 179.3(3) . . . . ? 
C2' N1' C6' C7' 178.3(4) . . . . ? 
Ni' N1' C6' C7' -0.4(5) . . . . ? 
C4' C5' C6' N1' 0.7(6) . . . . ? 
C10' C5' C6' N1' 179.9(4) . . . . ? 
C4' C5' C6' C7' -179.5(4) . . . . ? 
C10' C5' C6' C7' -0.3(6) . . . . ? 
N2' C7' C6' N1' -1.1(6) . . . . ? 
C8' C7' C6' N1' 179.4(4) . . . . ? 
N2' C7' C6' C5' 179.1(4) . . . . ? 
C8' C7' C6' C5' -0.4(6) . . . . ? 
C6' C5' C4' C3' 0.8(7) . . . . ? 
C10' C5' C4' C3' -178.3(5) . . . . ? 
C5' C4' C3' C2' -1.2(7) . . . . ? 
C6' N1' C2' C3' 1.6(7) . . . . ? 
Ni' N1' C2' C3' -179.9(3) . . . . ? 
C6' N1' C2' C1' -176.6(4) . . . . ? 
Ni' N1' C2' C1' 1.9(6) . . . . ? 
C4' C3' C2' N1' 0.0(7) . . . . ? 
C4' C3' C2' C1' 178.0(5) . . . . ? 
N1' C2' C1' S1' -5.7(6) . . . . ? 
C3' C2' C1' S1' 176.2(4) . . . . ? 
C18' S1' C1' C2' -99.2(4) . . . . ? 
Ni' S1' C1' C2' 5.8(4) . . . . ? 
C1' S1' C18' C17' 67.7(5) . . . . ? 
Ni' S1' C18' C17' -34.3(5) . . . . ? 
S1' C18' C17' S3' 52.5(6) . . . . ? 
C16' S3' C17' C18' 61.8(5) . . . . ? 
Ni' S3' C17' C18' -40.1(4) . . . . ? 
C17' S3' C16' C15' -161.5(3) . . . . ? 
Ni' S3' C16' C15' -57.1(3) . . . . ? 
S3' C16' C15' S2' 64.1(4) . . . . ? 
C14' S2' C15' C16' -134.4(3) . . . . ? 
Ni' S2' C15' C16' -34.2(3) . . . . ? 
N2' C13' C14' S2' 12.9(5) . . . . ? 
C12' C13' C14' S2' -170.4(4) . . . . ? 
C15' S2' C14' C13' 90.7(4) . . . . ? 
Ni' S2' C14' C13' -12.2(3) . . . . ? 

_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              22.52 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.838 
_refine_diff_density_min   -0.609 
_refine_diff_density_rms    0.110