# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Martin Schroder'
'Alexander J. Blake'
'E. Stephen Davies'
'Eric J. L. McInnes'
'Qiang Wang'
'Claire Wilson'

_publ_contact_author_name        'Prof Martin Schroder'
_publ_contact_author_address     
;
School of Chemistry
The University of Nottingham
University Park
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Structure and Electronic Properties of an
Asymmetric Thiolate-bridged Binuclear Ni-Ni Complex: a Model for the
Active site of Acetyl CoA Synthase
;

data_NINSP2
_database_code_CSD               218742

_refine_special_details          
;
Disorder was modelled for one CHCl3 solvent molecule and one PF6- anion.
In the CHCl3, one C and  one Cl were each found to occupy two sites with
occupancy 0.5 respectively. In the anion, three of the four equatorial F
atoms of one PF6- anion were into sites of occupancy 0.65 or 0.35.
Similarity restraints were applied to C-Cl, P-F and cis F-F distances.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;

[(dppe)Ni('S,S')Ni(L)](PF6)2

;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C37 H48 N2 Ni2 P2 S2 2+, 2(P F6 -), 2(C H Cl3)'
_chemical_formula_sum            'C39 H50 Cl6 F12 N2 Ni2 P4 S2'
_chemical_formula_weight         1292.93
_chemical_absolute_configuration AD

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   9.1028(10)
_cell_length_b                   17.066(2)
_cell_length_c                   16.602(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.344(2)
_cell_angle_gamma                90
_cell_volume                     2576.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7766
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.45

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'Bruker SADABS v2.03'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14658
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9581
_reflns_number_gt                7804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'

_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^)+(0.064P)^2^+4.241P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   'difference Fourier methods'
_atom_sites_solution_hydrogens   'placed geometrically'
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         8290
_refine_ls_number_parameters     609
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.191
_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
Ni1 Ni 0.36982(6) 0.44891(4) 0.17287(3) 0.02055(15) Uani 1 1 d . . .
Ni2 Ni 0.35598(7) 0.45952(5) 0.35239(4) 0.02793(17) Uani 1 1 d . . .
S1 S 0.34245(16) 0.54693(9) 0.25912(8) 0.0272(3) Uani 1 1 d . . .
S2 S 0.23275(14) 0.39227(8) 0.26322(7) 0.0242(3) Uani 1 1 d . . .
P1 P 0.47589(14) 0.51533(9) 0.07930(8) 0.0224(3) Uani 1 1 d . . .
P2 P 0.35506(14) 0.35505(8) 0.08491(8) 0.0212(3) Uani 1 1 d . . .
N1 N 0.5102(6) 0.5209(4) 0.4115(3) 0.0424(13) Uani 1 1 d . . .
N2 N 0.3296(6) 0.3743(3) 0.4334(3) 0.0328(11) Uani 1 1 d . . .
C1 C 0.5170(5) 0.4506(4) -0.0058(3) 0.0284(11) Uani 1 1 d . . .
H1A H 0.4427 0.4582 -0.0503 0.034 Uiso 1 1 calc R . .
H1B H 0.6148 0.4636 -0.0261 0.034 Uiso 1 1 calc R . .
C2 C 0.5154(6) 0.3655(4) 0.0225(3) 0.0267(11) Uani 1 1 d . . .
H2A H 0.6068 0.3531 0.0544 0.032 Uiso 1 1 calc R . .
H2B H 0.5074 0.3295 -0.0243 0.032 Uiso 1 1 calc R . .
C11 C 0.6541(5) 0.5555(3) 0.1081(3) 0.0233(11) Uani 1 1 d . . .
C12 C 0.7093(6) 0.6221(4) 0.0712(4) 0.0312(13) Uani 1 1 d . . .
H12A H 0.6492 0.6509 0.0337 0.037 Uiso 1 1 calc R . .
C13 C 0.8545(6) 0.6463(4) 0.0899(4) 0.0360(13) Uani 1 1 d . . .
H13A H 0.8932 0.6912 0.0644 0.043 Uiso 1 1 calc R . .
C14 C 0.9406(6) 0.6049(4) 0.1451(4) 0.0352(14) Uani 1 1 d . . .
H14A H 1.0378 0.6219 0.1586 0.042 Uiso 1 1 calc R . .
C15 C 0.8855(6) 0.5380(4) 0.1815(4) 0.0327(13) Uani 1 1 d . . .
H15A H 0.9459 0.5090 0.2187 0.039 Uiso 1 1 calc R . .
C16 C 0.7430(6) 0.5139(4) 0.1633(3) 0.0274(11) Uani 1 1 d . . .
H16A H 0.7055 0.4686 0.1886 0.033 Uiso 1 1 calc R . .
C21 C 0.3613(6) 0.5947(4) 0.0405(3) 0.0260(11) Uani 1 1 d . . .
C22 C 0.2751(6) 0.5882(4) -0.0308(4) 0.0364(14) Uani 1 1 d . . .
H22A H 0.2772 0.5413 -0.0616 0.044 Uiso 1 1 calc R . .
C23 C 0.1864(7) 0.6501(5) -0.0569(4) 0.0444(17) Uani 1 1 d . . .
H23A H 0.1307 0.6457 -0.1063 0.053 Uiso 1 1 calc R . .
C24 C 0.1782(6) 0.7173(4) -0.0124(4) 0.0421(16) Uani 1 1 d . . .
H24A H 0.1168 0.7592 -0.0309 0.050 Uiso 1 1 calc R . .
C25 C 0.2597(6) 0.7244(4) 0.0598(4) 0.0345(13) Uani 1 1 d . . .
H25A H 0.2523 0.7704 0.0916 0.041 Uiso 1 1 calc R . .
C26 C 0.3525(6) 0.6635(4) 0.0854(3) 0.0300(12) Uani 1 1 d . . .
H26A H 0.4104 0.6689 0.1339 0.036 Uiso 1 1 calc R . .
C31 C 0.1981(6) 0.3759(3) 0.0174(3) 0.0244(11) Uani 1 1 d . . .
C32 C 0.1985(7) 0.3561(4) -0.0638(3) 0.0348(13) Uani 1 1 d . . .
H32A H 0.2790 0.3278 -0.0840 0.042 Uiso 1 1 calc R . .
C33 C 0.0820(7) 0.3774(4) -0.1150(4) 0.0421(16) Uani 1 1 d . . .
H33A H 0.0835 0.3640 -0.1705 0.050 Uiso 1 1 calc R . .
C34 C -0.0363(7) 0.4178(4) -0.0868(4) 0.0419(15) Uani 1 1 d . . .
H34A H -0.1163 0.4321 -0.1224 0.050 Uiso 1 1 calc R . .
C35 C -0.0372(7) 0.4373(4) -0.0066(4) 0.0405(15) Uani 1 1 d . . .
H35A H -0.1185 0.4652 0.0133 0.049 Uiso 1 1 calc R . .
C36 C 0.0790(6) 0.4167(4) 0.0458(3) 0.0305(12) Uani 1 1 d . . .
H36A H 0.0771 0.4306 0.1012 0.037 Uiso 1 1 calc R . .
C41 C 0.3422(6) 0.2526(3) 0.1136(3) 0.0230(10) Uani 1 1 d . . .
C42 C 0.2073(6) 0.2156(4) 0.1161(4) 0.0323(12) Uani 1 1 d . . .
H42A H 0.1198 0.2428 0.1004 0.039 Uiso 1 1 calc R . .
C43 C 0.2008(7) 0.1383(4) 0.1418(4) 0.0390(14) Uani 1 1 d . . .
H43A H 0.1084 0.1125 0.1424 0.047 Uiso 1 1 calc R . .
C44 C 0.3282(7) 0.0980(4) 0.1667(4) 0.0357(13) Uani 1 1 d . . .
H44A H 0.3228 0.0454 0.1853 0.043 Uiso 1 1 calc R . .
C45 C 0.4612(7) 0.1355(4) 0.1641(4) 0.0343(13) Uani 1 1 d . . .
H45A H 0.5486 0.1085 0.1806 0.041 Uiso 1 1 calc R . .
C46 C 0.4695(6) 0.2125(4) 0.1374(3) 0.0308(12) Uani 1 1 d . . .
H46A H 0.5623 0.2377 0.1355 0.037 Uiso 1 1 calc R . .
C51 C 0.4995(8) 0.6083(4) 0.2911(4) 0.0416(16) Uani 1 1 d . . .
H51A H 0.5560 0.6231 0.2437 0.050 Uiso 1 1 calc R . .
H51B H 0.4643 0.6569 0.3166 0.050 Uiso 1 1 calc R . .
C52 C 0.5952(8) 0.5639(5) 0.3496(4) 0.0498(18) Uani 1 1 d . . .
H52A H 0.6643 0.6008 0.3774 0.060 Uiso 1 1 calc R . .
H52B H 0.6542 0.5257 0.3198 0.060 Uiso 1 1 calc R . .
C53 C 0.6192(8) 0.4716(5) 0.4546(4) 0.0502(19) Uani 1 1 d . . .
H53A H 0.6906 0.5062 0.4837 0.060 Uiso 1 1 calc R . .
H53B H 0.6737 0.4418 0.4142 0.060 Uiso 1 1 calc R . .
C54 C 0.5610(9) 0.4153(5) 0.5130(4) 0.0519(18) Uani 1 1 d . . .
H54A H 0.4987 0.4439 0.5507 0.062 Uiso 1 1 calc R . .
H54B H 0.6443 0.3921 0.5450 0.062 Uiso 1 1 calc R . .
C55 C 0.4701(8) 0.3489(5) 0.4732(4) 0.0460(17) Uani 1 1 d . . .
H55A H 0.5303 0.3230 0.4326 0.055 Uiso 1 1 calc R . .
H55B H 0.4487 0.3094 0.5148 0.055 Uiso 1 1 calc R . .
C56 C 0.2625(7) 0.3035(4) 0.3918(3) 0.0352(13) Uani 1 1 d . . .
H56A H 0.1542 0.3058 0.3950 0.042 Uiso 1 1 calc R . .
H56B H 0.2973 0.2555 0.4202 0.042 Uiso 1 1 calc R . .
C57 C 0.3017(7) 0.2986(4) 0.3042(3) 0.0303(12) Uani 1 1 d . . .
H57A H 0.2522 0.2536 0.2769 0.036 Uiso 1 1 calc R . .
H57B H 0.4092 0.2938 0.2989 0.036 Uiso 1 1 calc R . .
C58 C 0.4343(10) 0.5738(5) 0.4682(5) 0.058(2) Uani 1 1 d . . .
H58A H 0.3733 0.5409 0.5029 0.070 Uiso 1 1 calc R . .
H58B H 0.3666 0.6080 0.4360 0.070 Uiso 1 1 calc R . .
C59 C 0.5306(14) 0.6254(7) 0.5223(7) 0.093(4) Uani 1 1 d . . .
H59A H 0.4686 0.6573 0.5563 0.139 Uiso 1 1 calc R . .
H59B H 0.5898 0.6597 0.4892 0.139 Uiso 1 1 calc R . .
H59C H 0.5957 0.5925 0.5565 0.139 Uiso 1 1 calc R . .
C60 C 0.2248(8) 0.3979(5) 0.4973(4) 0.0443(16) Uani 1 1 d . . .
H60A H 0.2765 0.4330 0.5366 0.053 Uiso 1 1 calc R . .
H60B H 0.1942 0.3505 0.5266 0.053 Uiso 1 1 calc R . .
C61 C 0.0893(8) 0.4392(5) 0.4627(5) 0.0530(18) Uani 1 1 d . . .
H61A H 0.0246 0.4528 0.5063 0.079 Uiso 1 1 calc R . .
H61B H 0.0368 0.4046 0.4242 0.079 Uiso 1 1 calc R . .
H61C H 0.1186 0.4871 0.4350 0.079 Uiso 1 1 calc R . .
P3 P 0.80213(17) 0.30402(10) 0.27653(10) 0.0342(3) Uani 1 1 d . . .
F1 F 0.8321(8) 0.3183(3) 0.1851(3) 0.091(2) Uani 1 1 d D . .
F2 F 0.7404(6) 0.2192(3) 0.2566(4) 0.090(2) Uani 1 1 d D . .
F3 F 0.6421(4) 0.3410(3) 0.2617(4) 0.0845(18) Uani 1 1 d D . .
F4 F 0.8624(5) 0.3895(2) 0.2969(3) 0.0544(11) Uani 1 1 d D . .
F5 F 0.9611(4) 0.2675(3) 0.2925(3) 0.0554(11) Uani 1 1 d D . .
F6 F 0.7713(7) 0.2909(4) 0.3689(3) 0.088(2) Uani 1 1 d D . .
P4 P .5436(2) 0.35419(14) 0.75231(11) 0.0558(5) Uani 1 1 d D . .
F7 F .4860(8) 0.3117(5) 0.6711(4) 0.072(2) Uiso 0.65 1 d PD A 1
F8 F .6530(9) 0.4053(5) 0.7018(4) 0.075(2) Uiso 0.65 1 d PD A 1
F9 F .4202(11) 0.4146(6) 0.7467(8) 0.147(6) Uiso 0.65 1 d PD A 1
F7' F .4139(13) 0.3501(10) 0.6831(7) 0.067(4) Uiso 0.35 1 d PD A 2
F8' F .5830(15) 0.4353(6) 0.7066(7) 0.059(3) Uiso 0.35 1 d PD A 2
F9' F .4252(16) 0.4146(9) 0.7900(11) 0.080(5) Uiso 0.35 1 d PD A 2
F10 F .6728(7) 0.2880(4) 0.7501(5) 0.141(4) Uani 1 1 d D A .
F11 F .4561(5) 0.2926(3) 0.8028(3) 0.0679(13) Uani 1 1 d D A .
F12 F .6244(6) 0.3859(3) 0.8316(3) 0.0764(15) Uani 1 1 d D A .
C1S C -0.0436(10) 0.0800(5) 0.3309(5) 0.058(2) Uani 1 1 d . . .
H1SA H -0.0356 0.1234 0.2908 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.1113(3) 0.0188(2) 0.32488(16) 0.0834(8) Uani 1 1 d . . .
Cl2 Cl -0.0504(4) 0.12043(15) 0.42685(15) 0.0882(9) Uani 1 1 d . . .
Cl3 Cl -0.2019(3) 0.02558(16) 0.30657(18) 0.0852(8) Uani 1 1 d . . .
C2S C 1.0464(13) 0.7338(5) 0.3540(7) 0.052(4) Uiso 0.50 1 d PD B 1
H2SA H 1.1197 0.7434 0.3119 0.063 Uiso 0.50 1 calc PR B 1
C2S' C 1.0673(12) 0.7686(8) 0.3431(7) 0.082(6) Uiso 0.50 1 d PD B 2
H2SB H 1.1284 0.8016 0.3076 0.099 Uiso 0.50 1 calc PR B 2
Cl4 Cl 0.8750(3) 0.7771(2) 0.32286(14) 0.0914(10) Uani 1 1 d D . .
Cl5 Cl 1.1092(3) 0.7802(2) 0.44701(17) 0.0852(8) Uani 1 1 d D . .
Cl6 Cl 1.0171(7) 0.6301(3) 0.3639(3) 0.0691(13) Uani 0.50 1 d PD B 1
Cl6' Cl 1.1029(9) 0.6663(5) 0.3368(5) 0.113(3) Uani 0.50 1 d PD B 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
Ni1 0.0218(3) 0.0211(3) 0.0188(3) 0.0005(2) 0.0012(2) -0.0024(3)
Ni2 0.0331(3) 0.0310(4) 0.0194(3) 0.0018(3) -0.0022(2) -0.0071(3)
S1 0.0353(7) 0.0236(7) 0.0228(6) -0.0003(5) 0.0014(5) -0.0014(6)
S2 0.0234(6) 0.0275(7) 0.0218(6) 0.0015(5) 0.0014(4) -0.0032(5)
P1 0.0226(6) 0.0228(7) 0.0217(6) 0.0027(5) 0.0013(5) -0.0020(5)
P2 0.0204(6) 0.0217(7) 0.0214(6) -0.0011(5) 0.0003(5) 0.0014(5)
N1 0.053(3) 0.043(3) 0.030(3) 0.001(2) -0.010(2) -0.017(3)
N2 0.040(3) 0.036(3) 0.022(2) 0.003(2) -0.0016(19) 0.001(2)
C1 0.026(2) 0.037(3) 0.023(2) -0.003(2) 0.0084(18) -0.004(3)
C2 0.025(3) 0.030(3) 0.025(3) -0.001(2) 0.004(2) 0.002(2)
C11 0.020(2) 0.028(3) 0.022(2) 0.000(2) 0.0004(18) -0.001(2)
C12 0.027(3) 0.030(3) 0.036(3) 0.008(2) -0.002(2) -0.002(2)
C13 0.032(3) 0.032(3) 0.044(3) 0.010(3) 0.005(2) -0.009(3)
C14 0.024(3) 0.040(4) 0.042(3) -0.004(3) -0.003(2) -0.003(3)
C15 0.024(3) 0.039(4) 0.035(3) 0.001(2) -0.002(2) 0.003(2)
C16 0.028(3) 0.025(3) 0.029(3) -0.001(2) 0.002(2) 0.000(2)
C21 0.020(2) 0.032(3) 0.027(3) 0.010(2) 0.0042(19) -0.002(2)
C22 0.029(3) 0.040(4) 0.039(3) 0.003(3) -0.006(2) -0.004(3)
C23 0.030(3) 0.056(5) 0.045(4) 0.013(3) -0.013(3) 0.002(3)
C24 0.021(3) 0.042(4) 0.062(4) 0.023(3) -0.003(3) 0.005(3)
C25 0.030(3) 0.026(3) 0.047(3) 0.010(3) 0.006(2) -0.001(2)
C26 0.030(3) 0.031(3) 0.029(3) 0.007(2) 0.000(2) -0.001(2)
C31 0.023(2) 0.020(3) 0.030(3) 0.002(2) -0.005(2) -0.004(2)
C32 0.037(3) 0.039(4) 0.029(3) -0.007(3) 0.003(2) 0.003(3)
C33 0.047(4) 0.052(4) 0.027(3) -0.006(3) -0.011(2) 0.002(3)
C34 0.039(3) 0.046(4) 0.040(3) 0.002(3) -0.013(3) 0.003(3)
C35 0.031(3) 0.050(4) 0.040(3) -0.003(3) -0.006(2) 0.008(3)
C36 0.026(3) 0.037(3) 0.029(3) -0.007(2) -0.002(2) 0.005(2)
C41 0.027(3) 0.020(3) 0.022(2) -0.0012(19) 0.0018(19) 0.002(2)
C42 0.024(3) 0.029(3) 0.044(3) 0.005(2) -0.001(2) -0.001(2)
C43 0.033(3) 0.034(4) 0.050(4) 0.006(3) -0.002(3) -0.011(3)
C44 0.047(3) 0.022(3) 0.038(3) 0.005(2) -0.002(3) -0.002(3)
C45 0.031(3) 0.036(4) 0.036(3) 0.007(3) 0.001(2) 0.005(3)
C46 0.027(3) 0.031(3) 0.034(3) 0.002(2) -0.001(2) 0.002(2)
C51 0.055(4) 0.037(4) 0.033(3) -0.004(3) 0.001(3) -0.022(3)
C52 0.051(4) 0.051(5) 0.047(4) -0.007(3) -0.003(3) -0.021(3)
C53 0.044(4) 0.060(5) 0.047(4) -0.008(3) -0.008(3) -0.011(3)
C54 0.057(4) 0.058(5) 0.040(4) 0.000(3) -0.014(3) 0.000(4)
C55 0.051(4) 0.054(5) 0.032(3) 0.008(3) -0.009(3) 0.001(3)
C56 0.048(3) 0.030(3) 0.028(3) 0.004(2) 0.005(2) -0.004(3)
C57 0.037(3) 0.022(3) 0.032(3) 0.006(2) 0.005(2) 0.001(2)
C58 0.066(5) 0.037(4) 0.070(5) -0.004(4) -0.009(4) -0.001(4)
C59 0.106(8) 0.078(8) 0.093(8) -0.037(6) -0.026(6) -0.015(6)
C60 0.053(4) 0.055(5) 0.027(3) -0.007(3) 0.015(3) -0.017(3)
C61 0.050(4) 0.051(5) 0.060(4) -0.012(4) 0.015(3) 0.000(4)
P3 0.0299(7) 0.0316(9) 0.0405(8) 0.0047(6) -0.0056(6) -0.0027(6)
F1 0.179(6) 0.055(3) 0.040(2) 0.009(2) 0.021(3) 0.033(4)
F2 0.081(4) 0.034(3) 0.147(5) 0.012(3) -0.072(4) -0.015(2)
F3 0.034(2) 0.054(3) 0.163(5) 0.027(3) -0.023(3) 0.000(2)
F4 0.058(2) 0.037(2) 0.067(3) 0.000(2) -0.018(2) -0.002(2)
F5 0.034(2) 0.040(2) 0.092(3) 0.017(2) -0.001(2) 0.0015(18)
F6 0.109(4) 0.088(5) 0.071(3) 0.038(3) 0.043(3) 0.032(4)
P4 0.0606(12) 0.0727(15) 0.0338(9) 0.0005(9) -0.0008(8) -0.0277(11)
F10 0.087(5) 0.150(8) 0.191(8) -0.088(7) 0.063(5) -0.001(5)
F11 0.072(3) 0.067(4) 0.066(3) 0.012(2) 0.013(2) -0.004(3)
F12 0.105(4) 0.070(4) 0.053(3) -0.010(2) -0.014(3) -0.008(3)
C1S 0.078(6) 0.039(4) 0.056(5) 0.005(3) -0.004(4) -0.001(4)
Cl1 0.0797(15) 0.0877(19) 0.0840(16) 0.0272(14) 0.0184(12) 0.0171(14)
Cl2 0.155(3) 0.0503(14) 0.0597(13) 0.0025(10) 0.0044(15) 0.0053(15)
Cl3 0.0868(17) 0.0569(15) 0.110(2) 0.0126(14) -0.0220(14) -0.0084(13)
Cl4 0.0998(19) 0.121(3) 0.0532(12) 0.0158(13) 0.0048(12) 0.0568(18)
Cl5 0.0748(15) 0.095(2) 0.0853(16) 0.0023(14) 0.0003(12) -0.0183(14)
Cl6 0.078(3) 0.078(4) 0.051(2) -0.019(2) -0.013(2) 0.015(3)
Cl6' 0.110(5) 0.102(5) 0.122(6) -0.067(5) -0.053(4) 0.062(4)

_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 P1 2.1802(14) . y
Ni1 P2 2.1680(15) . y
Ni1 S1 2.2226(15) . y
Ni1 S2 2.2122(14) . y
Ni1 Ni2 2.9937(9) . y
Ni2 N1 1.980(5) . y
Ni2 N2 2.002(5) . y
Ni2 S1 2.1500(16) . y
Ni2 S2 2.1521(15) . y
S1 C51 1.834(6) . ?
S2 C57 1.839(6) . ?
P1 C11 1.808(5) . ?
P1 C21 1.812(6) . ?
P1 C1 1.844(6) . ?
P2 C31 1.815(5) . ?
P2 C41 1.817(6) . ?
P2 C2 1.832(5) . ?
N1 C53 1.465(10) . ?
N1 C58 1.494(11) . ?
N1 C52 1.503(9) . ?
N2 C55 1.481(8) . ?
N2 C60 1.510(8) . ?
N2 C56 1.510(8) . ?
C1 C2 1.527(9) . ?
C11 C16 1.392(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.407(8) . ?
C13 C14 1.377(9) . ?
C14 C15 1.393(9) . ?
C15 C16 1.382(8) . ?
C21 C26 1.394(9) . ?
C21 C22 1.399(8) . ?
C22 C23 1.387(10) . ?
C23 C24 1.368(11) . ?
C24 C25 1.388(9) . ?
C25 C26 1.395(8) . ?
C31 C36 1.388(8) . ?
C31 C32 1.389(8) . ?
C32 C33 1.381(9) . ?
C33 C34 1.377(10) . ?
C34 C35 1.373(9) . ?
C35 C36 1.387(8) . ?
C41 C42 1.383(8) . ?
C41 C46 1.390(8) . ?
C42 C43 1.388(9) . ?
C43 C44 1.396(9) . ?
C44 C45 1.372(9) . ?
C45 C46 1.389(9) . ?
C51 C52 1.485(11) . ?
C53 C54 1.479(11) . ?
C54 C55 1.536(11) . ?
C56 C57 1.513(8) . ?
C58 C59 1.512(12) . ?
C60 C61 1.514(11) . ?
P3 F1 1.572(5) . ?
P3 F2 1.582(5) . ?
P3 F3 1.597(4) . ?
P3 F4 1.589(4) . ?
P3 F5 1.588(4) . ?
P3 F6 1.587(5) . ?
P4 F7 1.601(6) . ?
P4 F8 1.589(6) . ?
P4 F9 1.524(7) . ?
P4 F10 1.632(6) . ?
P4 F11 1.580(4) . ?
P4 F12 1.577(4) . ?
P4 F7' 1.615(7) . ?
P4 F8' 1.625(7) . ?
P4 F9' 1.634(8) . ?
C1S Cl1 1.761(9) . ?
C1S Cl2 1.739(9) . ?
C1S Cl3 1.748(9) . ?
C2S Cl4 1.784(8) . ?
C2S Cl6 1.798(9) . ?
C2S' Cl4 1.775(9) . ?
C2S' Cl5 1.763(9) . ?
C2S' Cl6' 1.780(10) . ?

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
P2 Ni1 P1 85.48(5) . . y
P2 Ni1 S2 96.48(6) . . y
P1 Ni1 S2 171.41(6) . . y
P2 Ni1 S1 169.91(6) . . y
P1 Ni1 S1 97.60(6) . . y
S2 Ni1 S1 79.10(6) . . y
P2 Ni1 Ni2 135.34(5) . . ?
P1 Ni1 Ni2 135.71(5) . . ?
S2 Ni1 Ni2 45.86(4) . . ?
S1 Ni1 Ni2 45.79(4) . . ?
N1 Ni2 N2 98.8(2) . . y
N1 Ni2 S1 90.46(17) . . y
N2 Ni2 S1 169.41(15) . . y
N1 Ni2 S2 164.22(18) . . y
N2 Ni2 S2 90.09(15) . . y
S1 Ni2 S2 82.05(6) . . y
N1 Ni2 Ni1 117.87(16) . . ?
N2 Ni2 Ni1 129.51(15) . . ?
S1 Ni2 Ni1 47.81(4) . . ?
S2 Ni2 Ni1 47.53(4) . . ?
C51 S1 Ni2 99.6(2) . . ?
C51 S1 Ni1 120.7(2) . . ?
Ni2 S1 Ni1 86.40(6) . . ?
C57 S2 Ni2 92.8(2) . . ?
C57 S2 Ni1 115.95(19) . . ?
Ni2 S2 Ni1 86.61(5) . . ?
C11 P1 C21 107.9(3) . . ?
C11 P1 C1 102.8(2) . . ?
C21 P1 C1 107.9(3) . . ?
C11 P1 Ni1 115.33(17) . . ?
C21 P1 Ni1 112.13(17) . . ?
C1 P1 Ni1 110.1(2) . . ?
C31 P2 C41 107.0(2) . . ?
C31 P2 C2 104.9(2) . . ?
C41 P2 C2 107.7(3) . . ?
C31 P2 Ni1 107.27(19) . . ?
C41 P2 Ni1 122.46(17) . . ?
C2 P2 Ni1 106.27(19) . . ?
C53 N1 C58 111.2(5) . . ?
C53 N1 C52 104.9(6) . . ?
C58 N1 C52 113.7(6) . . ?
C53 N1 Ni2 112.9(5) . . ?
C58 N1 Ni2 107.1(5) . . ?
C52 N1 Ni2 107.1(4) . . ?
C55 N2 C60 108.9(5) . . ?
C55 N2 C56 107.2(5) . . ?
C60 N2 C56 106.2(5) . . ?
C55 N2 Ni2 112.8(4) . . ?
C60 N2 Ni2 112.0(4) . . ?
C56 N2 Ni2 109.3(3) . . ?
C2 C1 P1 109.2(3) . . ?
C1 C2 P2 106.5(4) . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 P1 118.1(4) . . ?
C12 C11 P1 122.0(4) . . ?
C11 C12 C13 119.7(5) . . ?
C14 C13 C12 119.9(6) . . ?
C13 C14 C15 120.3(5) . . ?
C16 C15 C14 120.0(6) . . ?
C15 C16 C11 120.5(6) . . ?
C26 C21 C22 118.4(6) . . ?
C26 C21 P1 119.0(4) . . ?
C22 C21 P1 122.5(5) . . ?
C23 C22 C21 120.2(7) . . ?
C24 C23 C22 120.9(6) . . ?
C23 C24 C25 120.0(6) . . ?
C24 C25 C26 119.5(6) . . ?
C21 C26 C25 120.9(5) . . ?
C36 C31 C32 119.0(5) . . ?
C36 C31 P2 119.6(4) . . ?
C32 C31 P2 121.2(4) . . ?
C33 C32 C31 120.0(6) . . ?
C34 C33 C32 121.0(6) . . ?
C35 C34 C33 119.1(6) . . ?
C34 C35 C36 120.8(6) . . ?
C35 C36 C31 120.0(5) . . ?
C42 C41 C46 119.8(5) . . ?
C42 C41 P2 121.0(4) . . ?
C46 C41 P2 119.2(4) . . ?
C41 C42 C43 119.5(5) . . ?
C42 C43 C44 120.9(6) . . ?
C45 C44 C43 118.9(6) . . ?
C44 C45 C46 120.7(6) . . ?
C45 C46 C41 120.1(6) . . ?
C52 C51 S1 109.1(5) . . ?
C51 C52 N1 113.0(6) . . ?
N1 C53 C54 116.1(6) . . ?
C53 C54 C55 113.4(6) . . ?
N2 C55 C54 114.5(7) . . ?
N2 C56 C57 112.2(5) . . ?
C56 C57 S2 102.5(4) . . ?
N1 C58 C59 117.0(8) . . ?
N2 C60 C61 112.7(5) . . ?
F1 P3 F2 90.8(3) . . ?
F1 P3 F6 179.2(3) . . ?
F2 P3 F6 89.8(3) . . ?
F1 P3 F5 91.7(3) . . ?
F2 P3 F5 89.4(3) . . ?
F6 P3 F5 88.8(3) . . ?
F1 P3 F4 89.5(3) . . ?
F2 P3 F4 179.3(3) . . ?
F6 P3 F4 89.8(3) . . ?
F5 P3 F4 91.2(2) . . ?
F1 P3 F3 89.0(3) . . ?
F2 P3 F3 90.9(3) . . ?
F6 P3 F3 90.5(3) . . ?
F5 P3 F3 179.3(3) . . ?
F4 P3 F3 88.6(3) . . ?
F9 P4 F12 97.8(5) . . ?
F9 P4 F11 95.5(5) . . ?
F12 P4 F11 90.7(3) . . ?
F9 P4 F8 94.2(6) . . ?
F12 P4 F8 88.4(4) . . ?
F11 P4 F8 170.3(4) . . ?
F9 P4 F7 92.3(5) . . ?
F12 P4 F7 169.8(4) . . ?
F11 P4 F7 89.5(3) . . ?
F8 P4 F7 89.7(4) . . ?
F11 P4 F7' 88.8(6) . . ?
F8 P4 F7' 95.9(6) . . ?
F12 P4 F8' 89.6(5) . . ?
F7 P4 F8' 93.6(6) . . ?
F7' P4 F8' 82.7(7) . . ?
F9 P4 F10 175.1(6) . . ?
F12 P4 F10 86.8(3) . . ?
F11 P4 F10 86.0(4) . . ?
F8 P4 F10 84.3(4) . . ?
F7 P4 F10 83.0(4) . . ?
F7' P4 F10 117.4(7) . . ?
F8' P4 F10 114.0(6) . . ?
F8 P4 F9' 107.0(7) . . ?
F7 P4 F9' 114.2(7) . . ?
F7' P4 F9' 79.9(9) . . ?
F8' P4 F9' 78.7(9) . . ?
F10 P4 F9' 158.8(7) . . ?
Cl2 C1S Cl3 111.3(5) . . ?
Cl2 C1S Cl1 110.2(5) . . ?
Cl3 C1S Cl1 109.0(5) . . ?
Cl4 C2S Cl6 107.6(6) . . ?
Cl4 C2S Cl5 108.0(5) . . ?
Cl6 C2S Cl5 113.3(6) . . ?
Cl5 C2S' Cl4 110.4(7) . . ?
Cl5 C2S' Cl6' 97.8(6) . . ?
Cl4 C2S' Cl6' 104.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.66
_refine_diff_density_rms         0.08