Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_rs125 

_database_code_CSD	154455


_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Bensch, Wolfgang'
'Nather, Christian'
'Stahler, Ralph'

_publ_contact_author_name     	'Dr Wolfgang Bensch'  
_publ_contact_author_address 
;
Dr Wolfgang Bensch
Institut fur Anorganische Chemie
Universitat Kiel
Olshausenstr. 40
Kiel
D-24098
GERMANY
;


_audit_creation_method            SHELXL-97 
_chemical_name_systematic
;
Bis[bis(diethylenetriamine)nickel(ii)]Bis[cyclo-octasulfido-
tetraantimonate(iii)]
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C16 H52 N12 Ni2 S8 Sb4' 
_chemical_formula_weight          1273.60 

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' 
'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' 
'Sb'  'Sb'  -0.5866   1.5461 
'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                    9.0249(6) 
_cell_length_b                    12.7597(10) 
_cell_length_c                    18.0367(13) 
_cell_angle_alpha                 92.299(9) 
_cell_angle_beta                  91.058(8) 
_cell_angle_gamma                 105.735(9) 
_cell_volume                      1996.6(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        squares 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.118 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1240 
_exptl_absorpt_coefficient_mu     4.040 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'STOE X-SHAPE (STOE & CIE, 1997, 1998)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(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 Imaging Plate Diffraction System (IPDS)' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         negligible 
_diffrn_reflns_number             7840 
_diffrn_reflns_av_R_equivalents   0.0536 
_diffrn_reflns_av_sigmaI/netI     0.0476 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          25.94 
_reflns_number_total              3871 
_reflns_number_gt                 3182 
_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^)+(0.0474P)^2^+0.2693P] 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      SHELXL 
_refine_ls_extinction_coef        0.0030(3) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3871 
_refine_ls_number_parameters      380 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0410 
_refine_ls_R_factor_gt            0.0313 
_refine_ls_wR_factor_ref          0.0814 
_refine_ls_wR_factor_gt           0.0775 
_refine_ls_goodness_of_fit_ref    1.019 
_refine_ls_restrained_S_all       1.019 
_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 
Sb1 Sb 0.68147(6) 0.71409(3) 0.40913(3) 0.02747(14) Uani 1 1 d . . . 
Sb2 Sb 0.68900(6) 0.52268(4) 0.58252(3) 0.03412(15) Uani 1 1 d . . . 
S1 S 0.4717(3) 0.78733(14) 0.39765(11) 0.0375(5) Uani 1 1 d . . . 
S2 S 0.5776(2) 0.52277(13) 0.37158(12) 0.0347(5) Uani 1 1 d . . . 
S3 S 0.6904(3) 0.70697(13) 0.54482(11) 0.0361(5) Uani 1 1 d . . . 
S4 S 0.8261(3) 0.5856(2) 0.69257(16) 0.0694(9) Uani 1 1 d . . . 
Sb3 Sb 0.78514(6) 1.00728(3) 0.04173(3) 0.03045(15) Uani 1 1 d . . . 
Sb4 Sb 1.15550(6) 1.22875(3) 0.09864(3) 0.03009(15) Uani 1 1 d . . . 
S11 S 0.5718(3) 0.98181(15) 0.11649(12) 0.0414(5) Uani 1 1 d . . . 
S12 S 0.8222(3) 0.82026(13) 0.03405(11) 0.0404(5) Uani 1 1 d . . . 
S13 S 0.9954(3) 1.05663(15) 0.13889(12) 0.0410(5) Uani 1 1 d . . . 
S14 S 0.9722(3) 1.32507(14) 0.08609(11) 0.0365(5) Uani 1 1 d . . . 
Ni1 Ni 0.22992(10) 0.68849(6) 0.14240(5) 0.0205(2) Uani 1 1 d . . . 
N1 N 0.1717(8) 0.8364(4) 0.1590(4) 0.0389(17) Uani 1 1 d . . . 
H1N H 0.2584 0.8918 0.1635 0.047 Uiso 1 1 calc R . . 
H2N H 0.1169 0.8473 0.1193 0.047 Uiso 1 1 calc R . . 
C1 C 0.0814(11) 0.8359(6) 0.2258(5) 0.044(2) Uani 1 1 d . . . 
H1A H -0.0270 0.8184 0.2115 0.053 Uiso 1 1 calc R . . 
H1B H 0.1101 0.9083 0.2498 0.053 Uiso 1 1 calc R . . 
C2 C 0.1057(10) 0.7547(6) 0.2804(4) 0.042(2) Uani 1 1 d . . . 
H2A H 0.2032 0.7844 0.3072 0.051 Uiso 1 1 calc R . . 
H2B H 0.0244 0.7420 0.3161 0.051 Uiso 1 1 calc R . . 
N2 N 0.1055(7) 0.6501(4) 0.2415(3) 0.0294(14) Uani 1 1 d . . . 
H3N H 0.1562 0.6139 0.2709 0.035 Uiso 1 1 calc R . . 
C3 C -0.0494(9) 0.5772(6) 0.2216(4) 0.0346(18) Uani 1 1 d . . . 
H3A H -0.1209 0.5868 0.2591 0.042 Uiso 1 1 calc R . . 
H3B H -0.0450 0.5021 0.2216 0.042 Uiso 1 1 calc R . . 
C4 C -0.1084(9) 0.5985(5) 0.1475(5) 0.0346(18) Uani 1 1 d . . . 
H4A H -0.1989 0.5402 0.1323 0.042 Uiso 1 1 calc R . . 
H4B H -0.1375 0.6664 0.1503 0.042 Uiso 1 1 calc R . . 
N3 N 0.0121(7) 0.6052(4) 0.0930(3) 0.0283(13) Uani 1 1 d . . . 
H4N H -0.0075 0.6410 0.0536 0.034 Uiso 1 1 calc R . . 
H5N H 0.0130 0.5377 0.0771 0.034 Uiso 1 1 calc R . . 
N4 N 0.4454(7) 0.7444(5) 0.2017(3) 0.0316(14) Uani 1 1 d . . . 
H6N H 0.4931 0.8128 0.1894 0.038 Uiso 1 1 calc R . . 
H7N H 0.4297 0.7454 0.2508 0.038 Uiso 1 1 calc R . . 
C5 C 0.5420(10) 0.6724(7) 0.1836(5) 0.039(2) Uani 1 1 d . . . 
H5A H 0.6157 0.6765 0.2242 0.047 Uiso 1 1 calc R . . 
H5B H 0.5992 0.6968 0.1396 0.047 Uiso 1 1 calc R . . 
C6 C 0.4479(11) 0.5560(7) 0.1701(6) 0.050(3) Uani 1 1 d . . . 
H6A H 0.5107 0.5145 0.1461 0.060 Uiso 1 1 calc R . . 
H6B H 0.4171 0.5244 0.2173 0.060 Uiso 1 1 calc R . . 
N5 N 0.3088(7) 0.5478(4) 0.1229(4) 0.0351(15) Uani 1 1 d . . . 
H8N H 0.2337 0.4885 0.1358 0.042 Uiso 1 1 calc R . . 
C7 C 0.3269(11) 0.5404(6) 0.0418(5) 0.049(3) Uani 1 1 d . . . 
H7A H 0.2262 0.5102 0.0179 0.058 Uiso 1 1 calc R . . 
H7B H 0.3887 0.4906 0.0307 0.058 Uiso 1 1 calc R . . 
C8 C 0.4007(11) 0.6476(7) 0.0099(5) 0.046(2) Uani 1 1 d . . . 
H8A H 0.5102 0.6688 0.0222 0.055 Uiso 1 1 calc R . . 
H8B H 0.3878 0.6412 -0.0438 0.055 Uiso 1 1 calc R . . 
N6 N 0.3306(7) 0.7310(4) 0.0395(4) 0.0336(15) Uani 1 1 d . . . 
H9N H 0.2581 0.7390 0.0070 0.040 Uiso 1 1 calc R . . 
H10N H 0.4031 0.7952 0.0452 0.040 Uiso 1 1 calc R . . 
Ni2 Ni 0.69433(11) 0.17024(6) 0.35125(5) 0.0286(2) Uani 1 1 d . . . 
N11 N 0.7161(9) 0.0211(5) 0.2984(4) 0.0450(18) Uani 1 1 d . . . 
H11N H 0.6383 -0.0355 0.3110 0.054 Uiso 1 1 calc R . . 
H12N H 0.7135 0.0252 0.2487 0.054 Uiso 1 1 calc R . . 
C11 C 0.8675(11) 0.0061(6) 0.3244(5) 0.047(2) Uani 1 1 d . . . 
H11A H 0.9493 0.0471 0.2943 0.057 Uiso 1 1 calc R . . 
H11B H 0.8651 -0.0703 0.3192 0.057 Uiso 1 1 calc R . . 
C12 C 0.8978(11) 0.0453(7) 0.4043(5) 0.048(2) Uani 1 1 d . . . 
H12A H 0.8211 0.0006 0.4352 0.057 Uiso 1 1 calc R . . 
H12B H 0.9986 0.0406 0.4208 0.057 Uiso 1 1 calc R . . 
N12 N 0.8909(8) 0.1580(5) 0.4100(4) 0.0414(17) Uani 1 1 d . . . 
H13N H 0.9751 0.1999 0.3881 0.050 Uiso 1 1 calc R . . 
C13 C 0.8854(11) 0.2044(7) 0.4858(5) 0.051(2) Uani 1 1 d . . . 
H13A H 0.9815 0.2109 0.5129 0.061 Uiso 1 1 calc R . . 
H13B H 0.8021 0.1581 0.5125 0.061 Uiso 1 1 calc R . . 
C14 C 0.8595(10) 0.3145(7) 0.4775(5) 0.050(2) Uani 1 1 d . . . 
H14A H 0.8499 0.3471 0.5261 0.059 Uiso 1 1 calc R . . 
H14B H 0.9470 0.3616 0.4539 0.059 Uiso 1 1 calc R . . 
N13 N 0.7188(8) 0.3042(5) 0.4323(4) 0.0409(17) Uani 1 1 d . . . 
H14N H 0.7251 0.3664 0.4092 0.049 Uiso 1 1 calc R . . 
H15N H 0.6365 0.2913 0.4615 0.049 Uiso 1 1 calc R . . 
N14 N 0.8050(8) 0.2635(5) 0.2652(4) 0.0399(16) Uani 1 1 d . . . 
H16N H 0.8898 0.3141 0.2828 0.048 Uiso 1 1 calc R . . 
H17N H 0.8330 0.2207 0.2304 0.048 Uiso 1 1 calc R . . 
C15 C 0.6918(11) 0.3164(7) 0.2334(5) 0.046(2) Uani 1 1 d . . . 
H15A H 0.7234 0.3416 0.1846 0.055 Uiso 1 1 calc R . . 
H15B H 0.6886 0.3791 0.2649 0.055 Uiso 1 1 calc R . . 
C16 C 0.5357(11) 0.2376(7) 0.2274(5) 0.051(2) Uani 1 1 d . . . 
H16A H 0.5353 0.1789 0.1915 0.061 Uiso 1 1 calc R . . 
H16B H 0.4604 0.2741 0.2110 0.061 Uiso 1 1 calc R . . 
N15 N 0.4953(9) 0.1926(5) 0.3023(5) 0.0407(18) Uani 1 1 d . . . 
H18N H 0.4637 0.2425 0.3307 0.049 Uiso 1 1 calc R . . 
C17 C 0.3795(13) 0.0898(7) 0.3027(7) 0.057(3) Uani 1 1 d . . . 
H17A H 0.4072 0.0376 0.2689 0.068 Uiso 1 1 calc R . . 
H17B H 0.2815 0.0989 0.2855 0.068 Uiso 1 1 calc R . . 
C18 C 0.3641(11) 0.0475(7) 0.3784(6) 0.056(3) Uani 1 1 d . . . 
H18A H 0.2993 0.0825 0.4069 0.067 Uiso 1 1 calc R . . 
H18B H 0.3144 -0.0303 0.3750 0.067 Uiso 1 1 calc R . . 
N16 N 0.5139(8) 0.0672(5) 0.4167(4) 0.0428(17) Uani 1 1 d . . . 
H19N H 0.5351 0.0032 0.4237 0.051 Uiso 1 1 calc R . . 
H20N H 0.5114 0.1002 0.4615 0.051 Uiso 1 1 calc 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 
Sb1 0.0250(3) 0.0251(2) 0.0307(3) 0.00631(17) 0.0040(2) 0.00307(17) 
Sb2 0.0340(3) 0.0343(3) 0.0383(3) 0.00717(19) 0.0034(2) 0.0156(2) 
S1 0.0457(13) 0.0368(9) 0.0364(12) 0.0056(7) -0.0010(10) 0.0217(8) 
S2 0.0339(11) 0.0280(9) 0.0419(12) -0.0054(7) 0.0033(9) 0.0086(7) 
S3 0.0505(13) 0.0289(8) 0.0292(10) 0.0006(6) -0.0012(9) 0.0116(8) 
S4 0.0437(15) 0.0870(17) 0.0618(18) 0.0356(13) -0.0249(13) -0.0117(12) 
Sb3 0.0384(3) 0.0252(2) 0.0287(3) 0.00727(17) 0.0118(2) 0.00876(18) 
Sb4 0.0273(3) 0.0278(2) 0.0334(3) -0.00099(18) -0.0039(2) 0.00510(18) 
S11 0.0389(12) 0.0374(10) 0.0448(13) -0.0024(8) 0.0157(10) 0.0050(8) 
S12 0.0618(15) 0.0262(8) 0.0351(11) 0.0060(7) 0.0176(10) 0.0137(8) 
S13 0.0521(14) 0.0347(9) 0.0348(12) 0.0118(7) 0.0026(10) 0.0079(8) 
S14 0.0454(13) 0.0362(9) 0.0329(11) -0.0012(7) 0.0002(9) 0.0201(8) 
Ni1 0.0182(5) 0.0218(4) 0.0222(5) 0.0010(3) 0.0020(4) 0.0065(3) 
N1 0.047(4) 0.025(3) 0.049(5) 0.006(3) 0.008(3) 0.015(3) 
C1 0.057(6) 0.029(4) 0.051(6) -0.004(3) 0.000(4) 0.019(3) 
C2 0.045(6) 0.053(5) 0.026(5) -0.008(3) 0.012(4) 0.009(4) 
N2 0.027(4) 0.040(3) 0.027(4) 0.009(2) 0.007(3) 0.017(2) 
C3 0.029(5) 0.035(4) 0.036(5) 0.010(3) 0.006(3) 0.001(3) 
C4 0.026(4) 0.034(4) 0.043(5) 0.000(3) 0.008(3) 0.006(3) 
N3 0.027(3) 0.030(3) 0.027(3) 0.001(2) 0.002(3) 0.006(2) 
N4 0.024(4) 0.043(3) 0.026(4) 0.005(2) -0.001(3) 0.005(2) 
C5 0.025(5) 0.067(5) 0.027(5) 0.014(4) -0.001(4) 0.016(4) 
C6 0.035(6) 0.059(5) 0.067(8) 0.029(5) 0.002(5) 0.025(4) 
N5 0.031(4) 0.029(3) 0.046(4) 0.005(3) 0.011(3) 0.008(2) 
C7 0.043(6) 0.036(4) 0.063(7) -0.019(4) 0.021(5) 0.005(4) 
C8 0.038(5) 0.071(6) 0.030(5) 0.001(4) 0.008(4) 0.020(4) 
N6 0.032(4) 0.036(3) 0.029(4) 0.007(2) 0.003(3) 0.003(3) 
Ni2 0.0268(5) 0.0267(4) 0.0320(6) 0.0014(3) -0.0022(4) 0.0071(3) 
N11 0.059(5) 0.039(3) 0.035(4) -0.005(3) 0.003(4) 0.011(3) 
C11 0.056(6) 0.046(5) 0.050(6) 0.003(4) 0.015(5) 0.031(4) 
C12 0.048(6) 0.061(5) 0.047(6) 0.013(4) 0.002(5) 0.034(4) 
N12 0.042(5) 0.052(4) 0.032(4) 0.002(3) 0.003(3) 0.016(3) 
C13 0.043(6) 0.074(6) 0.035(5) -0.015(4) -0.006(4) 0.017(4) 
C14 0.040(5) 0.065(5) 0.036(5) -0.016(4) 0.001(4) 0.003(4) 
N13 0.037(4) 0.033(3) 0.055(5) -0.001(3) 0.004(3) 0.011(3) 
N14 0.036(4) 0.047(4) 0.034(4) 0.013(3) 0.003(3) 0.006(3) 
C15 0.057(6) 0.051(5) 0.034(5) 0.024(4) 0.012(4) 0.018(4) 
C16 0.062(7) 0.061(5) 0.033(5) -0.002(4) -0.012(5) 0.025(4) 
N15 0.036(4) 0.040(4) 0.047(5) 0.007(3) 0.003(3) 0.011(3) 
C17 0.045(6) 0.049(5) 0.068(8) -0.008(5) -0.017(5) 0.002(4) 
C18 0.035(5) 0.041(5) 0.089(9) 0.011(4) 0.014(5) 0.003(4) 
N16 0.046(5) 0.037(3) 0.044(4) 0.004(3) 0.013(3) 0.007(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 
Sb1 S1 2.337(2) . ? 
Sb1 S2 2.4289(16) . ? 
Sb1 S3 2.453(2) . ? 
Sb2 S4 2.315(3) . ? 
Sb2 S3 2.4709(18) . ? 
Sb2 S2 2.483(2) 2_666 ? 
S2 Sb2 2.483(2) 2_666 ? 
Sb3 S11 2.328(2) . ? 
Sb3 S13 2.492(2) . ? 
Sb3 S12 2.4967(18) . ? 
Sb4 S14 2.326(2) . ? 
Sb4 S13 2.426(2) . ? 
Sb4 S12 2.475(2) 2_775 ? 
S12 Sb4 2.475(2) 2_775 ? 
Ni1 N1 2.104(6) . ? 
Ni1 N6 2.107(6) . ? 
Ni1 N5 2.122(6) . ? 
Ni1 N3 2.124(6) . ? 
Ni1 N4 2.131(6) . ? 
Ni1 N2 2.132(6) . ? 
N1 C1 1.467(11) . ? 
C1 C2 1.513(12) . ? 
C2 N2 1.482(9) . ? 
N2 C3 1.482(9) . ? 
C3 C4 1.492(11) . ? 
C4 N3 1.467(9) . ? 
N4 C5 1.460(11) . ? 
C5 C6 1.505(11) . ? 
C6 N5 1.481(11) . ? 
N5 C7 1.477(11) . ? 
C7 C8 1.493(11) . ? 
C8 N6 1.467(10) . ? 
Ni2 N15 2.080(8) . ? 
Ni2 N14 2.094(6) . ? 
Ni2 N12 2.095(7) . ? 
Ni2 N11 2.153(6) . ? 
Ni2 N13 2.166(6) . ? 
Ni2 N16 2.193(6) . ? 
N11 C11 1.499(12) . ? 
C11 C12 1.502(12) . ? 
C12 N12 1.456(10) . ? 
N12 C13 1.474(10) . ? 
C13 C14 1.498(13) . ? 
C14 N13 1.469(11) . ? 
N14 C15 1.488(11) . ? 
C15 C16 1.492(12) . ? 
C16 N15 1.501(11) . ? 
N15 C17 1.439(10) . ? 
C17 C18 1.483(14) . ? 
C18 N16 1.462(12) . ? 

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 
S1 Sb1 S2 104.32(7) . . ? 
S1 Sb1 S3 98.20(7) . . ? 
S2 Sb1 S3 101.62(7) . . ? 
S4 Sb2 S3 93.90(9) . . ? 
S4 Sb2 S2 99.93(9) . 2_666 ? 
S3 Sb2 S2 95.09(7) . 2_666 ? 
Sb1 S2 Sb2 103.62(7) . 2_666 ? 
Sb1 S3 Sb2 110.88(7) . . ? 
S11 Sb3 S13 99.87(8) . . ? 
S11 Sb3 S12 101.48(7) . . ? 
S13 Sb3 S12 87.92(7) . . ? 
S14 Sb4 S13 100.38(8) . . ? 
S14 Sb4 S12 98.67(8) . 2_775 ? 
S13 Sb4 S12 99.97(7) . 2_775 ? 
Sb4 S12 Sb3 107.53(8) 2_775 . ? 
Sb4 S13 Sb3 102.60(8) . . ? 
N1 Ni1 N6 93.7(2) . . ? 
N1 Ni1 N5 174.8(3) . . ? 
N6 Ni1 N5 82.7(2) . . ? 
N1 Ni1 N3 93.9(3) . . ? 
N6 Ni1 N3 93.5(2) . . ? 
N5 Ni1 N3 90.1(2) . . ? 
N1 Ni1 N4 94.3(3) . . ? 
N6 Ni1 N4 92.7(3) . . ? 
N5 Ni1 N4 82.1(2) . . ? 
N3 Ni1 N4 169.4(2) . . ? 
N1 Ni1 N2 82.3(2) . . ? 
N6 Ni1 N2 173.5(3) . . ? 
N5 Ni1 N2 101.6(2) . . ? 
N3 Ni1 N2 81.7(2) . . ? 
N4 Ni1 N2 92.8(2) . . ? 
C1 N1 Ni1 111.3(4) . . ? 
N1 C1 C2 112.4(7) . . ? 
N2 C2 C1 110.9(7) . . ? 
C2 N2 C3 114.9(6) . . ? 
C2 N2 Ni1 107.3(4) . . ? 
C3 N2 Ni1 108.7(5) . . ? 
N2 C3 C4 112.8(6) . . ? 
N3 C4 C3 109.3(7) . . ? 
C4 N3 Ni1 109.7(4) . . ? 
C5 N4 Ni1 109.7(5) . . ? 
N4 C5 C6 111.7(6) . . ? 
N5 C6 C5 111.8(6) . . ? 
C7 N5 C6 116.7(7) . . ? 
C7 N5 Ni1 105.0(5) . . ? 
C6 N5 Ni1 109.7(5) . . ? 
N5 C7 C8 113.4(7) . . ? 
N6 C8 C7 110.0(7) . . ? 
C8 N6 Ni1 111.3(5) . . ? 
N15 Ni2 N14 84.2(3) . . ? 
N15 Ni2 N12 174.0(3) . . ? 
N14 Ni2 N12 98.1(3) . . ? 
N15 Ni2 N11 104.0(3) . . ? 
N14 Ni2 N11 92.4(3) . . ? 
N12 Ni2 N11 81.6(3) . . ? 
N15 Ni2 N13 93.7(3) . . ? 
N14 Ni2 N13 96.8(3) . . ? 
N12 Ni2 N13 80.5(3) . . ? 
N11 Ni2 N13 160.9(3) . . ? 
N15 Ni2 N16 78.0(3) . . ? 
N14 Ni2 N16 161.3(3) . . ? 
N12 Ni2 N16 100.2(3) . . ? 
N11 Ni2 N16 86.4(3) . . ? 
N13 Ni2 N16 90.1(3) . . ? 
C11 N11 Ni2 107.1(5) . . ? 
N11 C11 C12 109.4(7) . . ? 
N12 C12 C11 107.8(7) . . ? 
C12 N12 C13 116.1(7) . . ? 
C12 N12 Ni2 108.8(5) . . ? 
C13 N12 Ni2 107.4(6) . . ? 
N12 C13 C14 106.5(8) . . ? 
N13 C14 C13 109.9(6) . . ? 
C14 N13 Ni2 108.3(5) . . ? 
C15 N14 Ni2 106.2(5) . . ? 
N14 C15 C16 110.2(7) . . ? 
C15 C16 N15 108.6(7) . . ? 
C17 N15 C16 116.0(7) . . ? 
C17 N15 Ni2 107.0(6) . . ? 
C16 N15 Ni2 107.7(6) . . ? 
N15 C17 C18 110.8(7) . . ? 
N16 C18 C17 111.6(8) . . ? 
C18 N16 Ni2 110.2(5) . . ? 

_diffrn_measured_fraction_theta_max    0.497 
_diffrn_reflns_theta_full              25.94 
_diffrn_measured_fraction_theta_full   0.497 
_refine_diff_density_max    0.734 
_refine_diff_density_min   -0.518 
_refine_diff_density_rms    0.093