_chemical_formula_sum    'C56 H46 N2 Ni P2 S8' 
_chemical_formula_weight 1124.08 

_symmetry_cell_setting triclinic 
_symmetry_space_group_name_H-M P-1 

_cell_length_a 6.8346(12) 
_cell_length_b 12.817(2) 
_cell_length_c 15.437(3) 
_cell_angle_alpha 97.647(9) 
_cell_angle_beta 102.055(8) 
_cell_angle_gamma 103.035(9) 
_cell_volume 1265.1(4) 
_cell_formula_units_Z 1 

_diffrn_ambient_temperature 100(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 'APEXII, Bruker-AXS' 

_refine_ls_number_reflns 5696 
_refine_ls_number_parameters 313 
_refine_ls_number_restraints 0 
_refine_ls_R_factor_all 0.0392 
_refine_ls_R_factor_gt 0.0299 
_refine_ls_wR_factor_ref 0.0744 
_refine_ls_wR_factor_gt 0.0696 
_refine_ls_goodness_of_fit_ref 1.031 
_refine_ls_restrained_S_all 1.031 
_refine_ls_shift/su_max 0.000 
_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 
Ni1 Ni 0.0000 0.0000 0.5000 0.01267(8) Uani 1 2 d S . . 
N3 N -0.4686(2) -0.13897(12) 0.24256(10) 0.0151(3) Uani 1 1 d . . . 
P101 P 0.64962(7) 0.32619(4) 0.24321(3) 0.01319(10) Uani 1 1 d . . . 
S1 S -0.30528(7) -0.01139(3) 0.41308(3) 0.01528(10) Uani 1 1 d . . . 
S2 S 0.06215(7) -0.12971(4) 0.40977(3) 0.01819(11) Uani 1 1 d . . . 
S3 S -0.21491(7) -0.25015(4) 0.21936(3) 0.01769(10) Uani 1 1 d . . . 
S4 S -0.59363(7) -0.25884(4) 0.07340(3) 0.01969(11) Uani 1 1 d . . . 
C1 C -0.3110(3) -0.10912(14) 0.32287(12) 0.0145(4) Uani 1 1 d . . . 
C2 C -0.1598(3) -0.16039(14) 0.32243(12) 0.0159(4) Uani 1 1 d . . . 
C3 C -0.6413(3) -0.09020(16) 0.22839(13) 0.0193(4) Uani 1 1 d . . . 
C4 C -0.4415(3) -0.21159(14) 0.17811(12) 0.0154(4) Uani 1 1 d . . . 
C101 C 0.7444(3) 0.21012(14) 0.21212(12) 0.0149(4) Uani 1 1 d . . . 
C102 C 0.8944(3) 0.18432(15) 0.27665(13) 0.0187(4) Uani 1 1 d . . . 
C103 C 0.9664(3) 0.09360(15) 0.25591(14) 0.0207(4) Uani 1 1 d . . . 
C104 C 0.8919(3) 0.02989(15) 0.17041(14) 0.0211(4) Uani 1 1 d . . . 
C105 C 0.7467(3) 0.05619(15) 0.10578(14) 0.0218(4) Uani 1 1 d . . . 
C106 C 0.6717(3) 0.14639(14) 0.12627(13) 0.0177(4) Uani 1 1 d . . . 
C111 C 0.4541(3) 0.34050(14) 0.15135(12) 0.0144(3) Uani 1 1 d . . . 
C112 C 0.2773(3) 0.25309(15) 0.11543(13) 0.0181(4) Uani 1 1 d . . . 
C113 C 0.1234(3) 0.26105(16) 0.04470(13) 0.0207(4) Uani 1 1 d . . . 
C114 C 0.1408(3) 0.35708(16) 0.01048(13) 0.0205(4) Uani 1 1 d . . . 
C115 C 0.3112(3) 0.44467(15) 0.04780(13) 0.0186(4) Uani 1 1 d . . . 
C116 C 0.4696(3) 0.43697(14) 0.11783(12) 0.0157(4) Uani 1 1 d . . . 
C121 C 0.5323(3) 0.31050(14) 0.33602(12) 0.0147(4) Uani 1 1 d . . . 
C122 C 0.4322(3) 0.38882(15) 0.36314(13) 0.0182(4) Uani 1 1 d . . . 
C123 C 0.3391(3) 0.37809(16) 0.43389(13) 0.0206(4) Uani 1 1 d . . . 
C124 C 0.3408(3) 0.28982(16) 0.47690(13) 0.0221(4) Uani 1 1 d . . . 
C125 C 0.4385(3) 0.21208(16) 0.44967(13) 0.0220(4) Uani 1 1 d . . . 
C126 C 0.5351(3) 0.22244(14) 0.37966(13) 0.0178(4) Uani 1 1 d . . . 
C131 C 0.8649(3) 0.44581(14) 0.27447(12) 0.0146(4) Uani 1 1 d . . . 
C132 C 0.9795(3) 0.47242(14) 0.21173(13) 0.0172(4) Uani 1 1 d . . . 
C133 C 1.1449(3) 0.56503(15) 0.23428(14) 0.0199(4) Uani 1 1 d . . . 
C134 C 1.1981(3) 0.62959(15) 0.31896(14) 0.0206(4) Uani 1 1 d . . . 
C135 C 1.0871(3) 0.60241(15) 0.38188(13) 0.0206(4) Uani 1 1 d . . . 
C136 C 0.9194(3) 0.51081(14) 0.35958(13) 0.0176(4) Uani 1 1 d . . . 
H3A H -0.6327 -0.0398 0.2835 0.029 Uiso 0.50 1 calc PR . . 
H3B H -0.7717 -0.1475 0.2134 0.029 Uiso 0.50 1 calc PR . . 
H3C H -0.6366 -0.0502 0.1786 0.029 Uiso 0.50 1 calc PR . . 
H3D H -0.7279 -0.1186 0.1669 0.029 Uiso 0.50 1 calc PR . . 
H3E H -0.5890 -0.0108 0.2370 0.029 Uiso 0.50 1 calc PR . . 
H3F H -0.7241 -0.1081 0.2717 0.029 Uiso 0.50 1 calc PR . . 
H102 H 0.9469 0.2292 0.3349 0.022 Uiso 1 1 calc R . . 
H103 H 1.0660 0.0754 0.3000 0.025 Uiso 1 1 calc R . . 
H104 H 0.9406 -0.0324 0.1559 0.025 Uiso 1 1 calc R . . 
H105 H 0.6981 0.0123 0.0471 0.026 Uiso 1 1 calc R . . 
H106 H 0.5718 0.1641 0.0819 0.021 Uiso 1 1 calc R . . 
H112 H 0.2634 0.1883 0.1398 0.022 Uiso 1 1 calc R . . 
H113 H 0.0055 0.2010 0.0194 0.025 Uiso 1 1 calc R . . 
H114 H 0.0354 0.3623 -0.0385 0.025 Uiso 1 1 calc R . . 
H115 H 0.3204 0.5108 0.0255 0.022 Uiso 1 1 calc R . . 
H116 H 0.5875 0.4971 0.1426 0.019 Uiso 1 1 calc R . . 
H122 H 0.4286 0.4487 0.3331 0.022 Uiso 1 1 calc R . . 
H123 H 0.2734 0.4316 0.4533 0.025 Uiso 1 1 calc R . . 
H124 H 0.2749 0.2826 0.5250 0.027 Uiso 1 1 calc R . . 
H125 H 0.4392 0.1516 0.4791 0.026 Uiso 1 1 calc R . . 
H126 H 0.6032 0.1695 0.3615 0.021 Uiso 1 1 calc R . . 
H132 H 0.9444 0.4273 0.1538 0.021 Uiso 1 1 calc R . . 
H133 H 1.2214 0.5840 0.1914 0.024 Uiso 1 1 calc R . . 
H134 H 1.3113 0.6929 0.3342 0.025 Uiso 1 1 calc R . . 
H135 H 1.1258 0.6465 0.4404 0.025 Uiso 1 1 calc R . . 
H136 H 0.8423 0.4928 0.4025 0.021 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 
Ni1 0.01497(17) 0.01069(15) 0.01220(17) 0.00201(12) 0.00314(13) 0.00333(12) 
N3 0.0145(8) 0.0157(7) 0.0150(8) 0.0045(6) 0.0042(6) 0.0026(6) 
P101 0.0144(2) 0.0115(2) 0.0140(2) 0.00345(17) 0.00433(18) 0.00255(17) 
S1 0.0176(2) 0.0148(2) 0.0144(2) 0.00329(17) 0.00359(18) 0.00638(17) 
S2 0.0174(2) 0.0180(2) 0.0175(2) -0.00172(18) 0.00144(18) 0.00709(18) 
S3 0.0172(2) 0.0160(2) 0.0178(2) -0.00132(17) 0.00200(18) 0.00494(17) 
S4 0.0178(2) 0.0208(2) 0.0160(2) 0.00021(18) 0.00029(19) 0.00142(18) 
C1 0.0154(9) 0.0132(8) 0.0128(9) 0.0038(7) 0.0022(7) 0.0001(7) 
C2 0.0178(9) 0.0132(8) 0.0144(9) 0.0009(7) 0.0031(7) 0.0018(7) 
C3 0.0165(9) 0.0228(9) 0.0176(10) 0.0023(8) 0.0054(8) 0.0032(7) 
C4 0.0146(9) 0.0131(8) 0.0169(9) 0.0040(7) 0.0039(7) 0.0001(7) 
C101 0.0149(9) 0.0123(8) 0.0195(9) 0.0053(7) 0.0079(7) 0.0026(7) 
C102 0.0163(9) 0.0189(9) 0.0199(10) 0.0036(7) 0.0052(8) 0.0024(7) 
C103 0.0146(9) 0.0225(9) 0.0285(11) 0.0117(8) 0.0077(8) 0.0056(7) 
C104 0.0193(10) 0.0134(8) 0.0345(12) 0.0077(8) 0.0126(9) 0.0043(7) 
C105 0.0239(10) 0.0164(9) 0.0231(10) -0.0014(8) 0.0085(8) 0.0018(8) 
C106 0.0179(9) 0.0169(8) 0.0190(10) 0.0050(7) 0.0058(8) 0.0036(7) 
C111 0.0155(9) 0.0157(8) 0.0128(9) 0.0031(7) 0.0051(7) 0.0039(7) 
C112 0.0167(9) 0.0173(9) 0.0212(10) 0.0077(7) 0.0071(8) 0.0017(7) 
C113 0.0136(9) 0.0237(9) 0.0221(10) 0.0027(8) 0.0047(8) -0.0001(7) 
C114 0.0161(9) 0.0292(10) 0.0185(10) 0.0075(8) 0.0050(8) 0.0079(8) 
C115 0.0216(10) 0.0204(9) 0.0193(10) 0.0091(8) 0.0095(8) 0.0093(8) 
C116 0.0165(9) 0.0131(8) 0.0178(9) 0.0018(7) 0.0068(7) 0.0027(7) 
C121 0.0135(9) 0.0152(8) 0.0143(9) 0.0036(7) 0.0032(7) 0.0014(7) 
C122 0.0174(9) 0.0186(9) 0.0200(10) 0.0060(7) 0.0036(8) 0.0070(7) 
C123 0.0161(9) 0.0265(10) 0.0201(10) 0.0013(8) 0.0053(8) 0.0086(8) 
C124 0.0170(10) 0.0313(10) 0.0176(10) 0.0051(8) 0.0073(8) 0.0022(8) 
C125 0.0240(10) 0.0231(9) 0.0201(10) 0.0107(8) 0.0068(8) 0.0035(8) 
C126 0.0178(9) 0.0158(8) 0.0206(10) 0.0058(7) 0.0057(8) 0.0037(7) 
C131 0.0139(9) 0.0121(8) 0.0179(9) 0.0043(7) 0.0031(7) 0.0035(7) 
C132 0.0173(9) 0.0160(8) 0.0187(9) 0.0028(7) 0.0054(8) 0.0045(7) 
C133 0.0157(9) 0.0186(9) 0.0294(11) 0.0091(8) 0.0098(8) 0.0060(7) 
C134 0.0162(9) 0.0127(8) 0.0310(11) 0.0054(8) 0.0029(8) 0.0018(7) 
C135 0.0227(10) 0.0146(8) 0.0210(10) 0.0006(7) 0.0003(8) 0.0039(7) 
C136 0.0194(9) 0.0161(8) 0.0178(9) 0.0049(7) 0.0047(8) 0.0048(7)