# 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'
'Andrew C. Marr'
'Qiang Wang'
'Claire Wilson'

_publ_contact_author_name        'Prof Martin Schroder'
_publ_contact_author_address     
;
Nottingham
UNITED KINGDOM
;

_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Formation of nickel-thiolate aggregates via
reaction with CH2Cl2
;

data_NIDPS2
_database_code_CSD               217239

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
[Ni5Cl2(L1)4(dppe)2]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H96 Cl2 Ni5 P4 S8, 4(C H2 Cl2)'
_chemical_formula_sum            'C96 H104 Cl10 Ni5 P4 S8'
_chemical_formula_weight         2286.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.0330(7)
_cell_length_b                   13.1947(8)
_cell_length_c                   19.0517(12)
_cell_angle_alpha                89.446(2)
_cell_angle_beta                 82.054(2)
_cell_angle_gamma                66.885(2)
_cell_volume                     2523.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7162
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.6

_exptl_crystal_description       column
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   'SADABS (Bruker, 1999b)'

_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 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15902
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.72
_reflns_number_total             11126
_reflns_number_gt                7928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART version 5.054 (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999a)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'

_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^)+(0.0777P)^2^+2.3725P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_atom_sites_solution_hydrogens   
'placed geometrically, Me from difference Fourier method'
_refine_ls_hydrogen_treatment    'riding model, Me as rigid rotating group'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         11126
_refine_ls_number_parameters     559
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_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 0.5000 0.0000 0.5000 0.02597(15) Uani 1 2 d S . .
Ni2 Ni 0.54870(4) -0.01336(4) 0.63949(2) 0.02482(12) Uani 1 1 d . . .
Ni3 Ni 0.58132(4) -0.01766(4) 0.78573(2) 0.02582(12) Uani 1 1 d . . .
S1 S 0.54386(9) 0.11827(7) 0.71017(5) 0.02746(19) Uani 1 1 d . . .
S2 S 0.45243(9) -0.07383(7) 0.72971(5) 0.02799(19) Uani 1 1 d . . .
S3 S 0.57577(9) -0.14497(7) 0.56264(5) 0.02908(19) Uani 1 1 d . . .
S4 S 0.66378(9) 0.01833(8) 0.54433(5) 0.0294(2) Uani 1 1 d . . .
P1 P 0.74675(9) 0.00601(8) 0.82103(5) 0.0282(2) Uani 1 1 d . . .
P2 P 0.65424(10) -0.17168(8) 0.83885(5) 0.0292(2) Uani 1 1 d . . .
Cl1 Cl 0.42338(10) 0.09525(8) 0.89867(5) 0.0361(2) Uani 1 1 d . . .
Cl1S Cl -0.03107(17) -0.08861(16) 1.06076(10) 0.0868(5) Uani 1 1 d D . .
Cl2S Cl 0.01603(19) -0.31541(18) 1.02996(14) 0.1162(8) Uani 1 1 d D . .
Cl3S Cl 1.3331(2) -0.57174(18) 1.00060(10) 0.1031(6) Uani 1 1 d D . .
Cl4S Cl 1.2189(3) -0.5278(2) 0.87142(12) 0.1203(8) Uani 1 1 d D . .
C1 C 0.7330(5) -0.1530(3) 0.9142(2) 0.0398(9) Uani 1 1 d . . .
H1A H 0.6765 -0.1535 0.9592 0.048 Uiso 1 1 calc R . .
H1B H 0.8206 -0.2152 0.9134 0.048 Uiso 1 1 calc R . .
C1S C -0.0670(6) -0.2009(4) 1.0888(3) 0.0778(18) Uani 1 1 d D . .
H1SA H -0.1642 -0.1806 1.0929 0.093 Uiso 1 1 calc R . .
H1SB H -0.0405 -0.2201 1.1363 0.093 Uiso 1 1 calc R . .
C2 C 0.7527(4) -0.0435(3) 0.91127(19) 0.0361(9) Uani 1 1 d . . .
H2A H 0.8397 -0.0548 0.9257 0.043 Uiso 1 1 calc R . .
H2B H 0.6818 0.0124 0.9447 0.043 Uiso 1 1 calc R . .
C2S C 1.256(2) -0.6156(11) 0.9421(7) 0.088(6) Uiso 0.59(4) 1 d PD A 1
C2S' C 1.320(3) -0.6291(9) 0.9196(9) 0.089(8) Uiso 0.41(4) 1 d PD A 2
C11 C 0.7480(4) 0.1434(3) 0.8238(2) 0.0334(8) Uani 1 1 d . . .
C12 C 0.8342(5) 0.1709(4) 0.7759(2) 0.0480(11) Uani 1 1 d . . .
H12A H 0.8970 0.1166 0.7421 0.058 Uiso 1 1 calc R . .
C13 C 0.8302(6) 0.2780(4) 0.7764(3) 0.0605(14) Uani 1 1 d . . .
H13A H 0.8890 0.2966 0.7426 0.073 Uiso 1 1 calc R . .
C14 C 0.7425(5) 0.3556(4) 0.8252(3) 0.0640(15) Uani 1 1 d . . .
H14A H 0.7407 0.4282 0.8259 0.077 Uiso 1 1 calc R . .
C15 C 0.6567(6) 0.3294(4) 0.8733(4) 0.0769(19) Uani 1 1 d . . .
H15A H 0.5963 0.3835 0.9078 0.092 Uiso 1 1 calc R . .
C16 C 0.6575(5) 0.2239(4) 0.8718(3) 0.0582(14) Uani 1 1 d . . .
H16A H 0.5951 0.2071 0.9042 0.070 Uiso 1 1 calc R . .
C21 C 0.9056(4) -0.0777(3) 0.7694(2) 0.0314(8) Uani 1 1 d . . .
C22 C 0.9111(4) -0.0949(4) 0.6972(2) 0.0416(10) Uani 1 1 d . . .
H22A H 0.8322 -0.0643 0.6760 0.050 Uiso 1 1 calc R . .
C23 C 1.0321(5) -0.1568(4) 0.6555(3) 0.0515(12) Uani 1 1 d . . .
H23A H 1.0359 -0.1672 0.6058 0.062 Uiso 1 1 calc R . .
C24 C 1.1448(5) -0.2025(4) 0.6861(3) 0.0515(12) Uani 1 1 d . . .
H24A H 1.2271 -0.2449 0.6576 0.062 Uiso 1 1 calc R . .
C25 C 1.1407(5) -0.1878(4) 0.7572(3) 0.0539(12) Uani 1 1 d . . .
H25A H 1.2197 -0.2212 0.7779 0.065 Uiso 1 1 calc R . .
C26 C 1.0229(4) -0.1251(4) 0.7992(3) 0.0457(10) Uani 1 1 d . . .
H26A H 1.0215 -0.1141 0.8485 0.055 Uiso 1 1 calc R . .
C31 C 0.7793(4) -0.2888(3) 0.7846(2) 0.0326(8) Uani 1 1 d . . .
C32 C 0.7839(5) -0.2910(4) 0.7115(2) 0.0460(11) Uani 1 1 d . . .
H32A H 0.7274 -0.2287 0.6896 0.055 Uiso 1 1 calc R . .
C33 C 0.8708(6) -0.3841(4) 0.6702(3) 0.0585(13) Uani 1 1 d . . .
H33A H 0.8722 -0.3851 0.6202 0.070 Uiso 1 1 calc R . .
C34 C 0.9535(5) -0.4732(4) 0.7001(3) 0.0588(13) Uani 1 1 d . . .
H34A H 1.0140 -0.5355 0.6712 0.071 Uiso 1 1 calc R . .
C35 C 0.9495(5) -0.4731(4) 0.7722(3) 0.0595(13) Uani 1 1 d . . .
H35A H 1.0062 -0.5363 0.7934 0.071 Uiso 1 1 calc R . .
C36 C 0.8631(5) -0.3812(4) 0.8148(3) 0.0512(11) Uani 1 1 d . . .
H36A H 0.8615 -0.3818 0.8647 0.061 Uiso 1 1 calc R . .
C41 C 0.5290(4) -0.2250(3) 0.8726(2) 0.0363(9) Uani 1 1 d . . .
C42 C 0.4270(5) -0.1663(4) 0.9244(3) 0.0547(13) Uani 1 1 d . . .
H42A H 0.4250 -0.1004 0.9451 0.066 Uiso 1 1 calc R . .
C43 C 0.3265(5) -0.2023(4) 0.9469(3) 0.0618(14) Uani 1 1 d . . .
H43A H 0.2560 -0.1607 0.9829 0.074 Uiso 1 1 calc R . .
C44 C 0.3277(5) -0.2969(4) 0.9180(3) 0.0567(13) Uani 1 1 d . . .
H44A H 0.2604 -0.3226 0.9352 0.068 Uiso 1 1 calc R . .
C45 C 0.4261(5) -0.3543(4) 0.8644(3) 0.0551(12) Uani 1 1 d . . .
H45A H 0.4257 -0.4189 0.8430 0.066 Uiso 1 1 calc R . .
C46 C 0.5271(5) -0.3186(4) 0.8408(2) 0.0462(10) Uani 1 1 d . . .
H46A H 0.5947 -0.3583 0.8029 0.055 Uiso 1 1 calc R . .
C51 C 0.2332(4) 0.1088(3) 0.7025(2) 0.0327(8) Uani 1 1 d . . .
C52 C 0.2744(4) 0.1961(3) 0.6890(2) 0.0319(8) Uani 1 1 d . . .
C53 C 0.2291(4) 0.2637(3) 0.6344(2) 0.0361(9) Uani 1 1 d . . .
H53A H 0.2592 0.3213 0.6247 0.043 Uiso 1 1 calc R . .
C54 C 0.1414(4) 0.2512(3) 0.5929(2) 0.0376(9) Uani 1 1 d . . .
C55 C 0.0992(4) 0.1649(4) 0.6065(2) 0.0377(9) Uani 1 1 d . . .
C56 C 0.1467(4) 0.0956(3) 0.6600(2) 0.0364(9) Uani 1 1 d . . .
H56A H 0.1192 0.0362 0.6683 0.044 Uiso 1 1 calc R . .
C57 C 0.0945(5) 0.3272(4) 0.5344(2) 0.0510(11) Uani 1 1 d . . .
H57A H 0.1415 0.3769 0.5292 0.077 Uiso 1 1 calc R . .
H57B H -0.0015 0.3706 0.5459 0.077 Uiso 1 1 calc R . .
H57C H 0.1129 0.2837 0.4899 0.077 Uiso 1 1 calc R . .
C58 C 0.0046(4) 0.1460(4) 0.5632(3) 0.0514(12) Uani 1 1 d . . .
H58A H -0.0176 0.0851 0.5821 0.077 Uiso 1 1 calc R . .
H58B H 0.0470 0.1274 0.5137 0.077 Uiso 1 1 calc R . .
H58C H -0.0769 0.2131 0.5656 0.077 Uiso 1 1 calc R . .
C61 C 0.4585(4) -0.2110(3) 0.5794(2) 0.0360(9) Uani 1 1 d . . .
H61A H 0.4710 -0.2521 0.6233 0.043 Uiso 1 1 calc R . .
H61B H 0.3656 -0.1556 0.5840 0.043 Uiso 1 1 calc R . .
C62 C 0.4899(4) -0.2888(3) 0.5153(2) 0.0344(8) Uani 1 1 d . . .
C63 C 0.4227(4) -0.2548(3) 0.4562(2) 0.0333(8) Uani 1 1 d . . .
C64 C 0.4605(4) -0.3299(3) 0.3985(2) 0.0384(9) Uani 1 1 d . . .
H64A H 0.4139 -0.3088 0.3589 0.046 Uiso 1 1 calc R . .
C65 C 0.5617(4) -0.4329(3) 0.3957(2) 0.0398(9) Uani 1 1 d . . .
C66 C 0.6306(4) -0.4656(3) 0.4544(2) 0.0404(9) Uani 1 1 d . . .
C67 C 0.5912(4) -0.3917(3) 0.5131(2) 0.0378(9) Uani 1 1 d . . .
H67A H 0.6362 -0.4134 0.5532 0.045 Uiso 1 1 calc R . .
C81 C 0.6903(4) 0.1467(3) 0.5442(2) 0.0355(8) Uani 1 1 d . . .
H81A H 0.7326 0.1484 0.5865 0.043 Uiso 1 1 calc R . .
H81B H 0.7565 0.1416 0.5022 0.043 Uiso 1 1 calc R . .
C100 C 0.2831(4) 0.0300(3) 0.7582(2) 0.0346(8) Uani 1 1 d . . .
H10A H 0.2220 -0.0079 0.7706 0.042 Uiso 1 1 calc R . .
H10B H 0.2829 0.0714 0.8013 0.042 Uiso 1 1 calc R . .
C101 C 0.3682(4) 0.2145(3) 0.7326(2) 0.0341(8) Uani 1 1 d . . .
H10C H 0.3382 0.2081 0.7833 0.041 Uiso 1 1 calc R . .
H10D H 0.3627 0.2907 0.7267 0.041 Uiso 1 1 calc R . .
C200 C 0.7438(5) -0.5752(4) 0.4546(3) 0.0504(11) Uani 1 1 d . . .
H20D H 0.7780 -0.5825 0.5000 0.076 Uiso 1 1 calc R . .
H20E H 0.8149 -0.5810 0.4159 0.076 Uiso 1 1 calc R . .
H20F H 0.7126 -0.6341 0.4480 0.076 Uiso 1 1 calc R . .
C201 C 0.5974(6) -0.5089(4) 0.3304(3) 0.0552(12) Uani 1 1 d . . .
H20A H 0.5389 -0.4724 0.2955 0.083 Uiso 1 1 calc R . .
H20B H 0.5860 -0.5770 0.3436 0.083 Uiso 1 1 calc R . .
H20C H 0.6903 -0.5267 0.3099 0.083 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 0.0267(3) 0.0307(3) 0.0220(3) 0.0015(2) -0.0028(2) -0.0133(3)
Ni2 0.0250(2) 0.0268(2) 0.0225(2) -0.00020(17) -0.00334(17) -0.01008(18)
Ni3 0.0274(2) 0.0254(2) 0.0244(2) -0.00051(17) -0.00399(17) -0.01003(19)
S1 0.0280(4) 0.0286(4) 0.0268(4) 0.0007(3) -0.0059(3) -0.0117(4)
S2 0.0316(5) 0.0286(4) 0.0251(4) -0.0008(3) -0.0029(3) -0.0136(4)
S3 0.0326(5) 0.0307(4) 0.0239(4) -0.0009(3) -0.0031(3) -0.0127(4)
S4 0.0261(4) 0.0362(5) 0.0268(4) 0.0009(4) -0.0027(3) -0.0134(4)
P1 0.0292(5) 0.0293(5) 0.0259(4) -0.0023(4) -0.0050(4) -0.0108(4)
P2 0.0335(5) 0.0280(5) 0.0242(4) -0.0002(4) -0.0017(4) -0.0109(4)
Cl1 0.0387(5) 0.0401(5) 0.0270(4) -0.0056(4) 0.0010(4) -0.0148(4)
Cl1S 0.0726(10) 0.1006(12) 0.0923(12) -0.0040(10) -0.0241(9) -0.0354(9)
Cl2S 0.0660(11) 0.0984(14) 0.162(2) -0.0376(14) 0.0205(12) -0.0195(10)
Cl3S 0.1014(14) 0.1064(14) 0.0735(11) 0.0205(10) -0.0104(10) -0.0125(11)
Cl4S 0.170(2) 0.1286(18) 0.0960(14) 0.0033(12) -0.0492(15) -0.0844(17)
C1 0.055(3) 0.039(2) 0.0269(19) 0.0033(16) -0.0131(18) -0.018(2)
C1S 0.051(3) 0.090(5) 0.080(4) -0.005(3) -0.003(3) -0.017(3)
C2 0.043(2) 0.041(2) 0.0263(18) -0.0022(16) -0.0081(16) -0.0176(18)
C11 0.032(2) 0.0315(19) 0.038(2) -0.0043(16) -0.0067(16) -0.0124(16)
C12 0.052(3) 0.039(2) 0.050(3) -0.0046(19) 0.006(2) -0.019(2)
C13 0.065(3) 0.047(3) 0.071(3) 0.002(2) 0.007(3) -0.029(3)
C14 0.061(3) 0.037(2) 0.094(4) -0.009(3) 0.008(3) -0.026(2)
C15 0.069(4) 0.048(3) 0.105(5) -0.031(3) 0.032(3) -0.027(3)
C16 0.058(3) 0.042(3) 0.072(3) -0.019(2) 0.020(3) -0.027(2)
C21 0.0301(19) 0.0282(18) 0.036(2) -0.0019(15) -0.0051(15) -0.0111(15)
C22 0.033(2) 0.047(2) 0.040(2) -0.0049(18) -0.0026(17) -0.0122(19)
C23 0.043(3) 0.062(3) 0.044(3) -0.014(2) 0.007(2) -0.018(2)
C24 0.033(2) 0.043(2) 0.071(3) -0.011(2) 0.006(2) -0.011(2)
C25 0.031(2) 0.048(3) 0.075(3) 0.002(2) -0.015(2) -0.006(2)
C26 0.038(2) 0.048(2) 0.049(3) -0.001(2) -0.0133(19) -0.013(2)
C31 0.033(2) 0.0301(19) 0.0325(19) -0.0009(15) -0.0019(15) -0.0114(16)
C32 0.050(3) 0.036(2) 0.038(2) -0.0011(18) 0.0001(19) -0.004(2)
C33 0.074(4) 0.044(3) 0.039(2) -0.009(2) 0.004(2) -0.008(2)
C34 0.056(3) 0.041(3) 0.059(3) -0.012(2) 0.007(2) -0.003(2)
C35 0.051(3) 0.041(3) 0.070(3) -0.001(2) -0.014(3) 0.001(2)
C36 0.052(3) 0.046(3) 0.045(3) -0.001(2) -0.015(2) -0.006(2)
C41 0.042(2) 0.032(2) 0.033(2) 0.0070(16) -0.0028(17) -0.0147(18)
C42 0.062(3) 0.040(2) 0.058(3) -0.012(2) 0.022(2) -0.025(2)
C43 0.056(3) 0.053(3) 0.067(3) -0.008(2) 0.024(3) -0.022(3)
C44 0.052(3) 0.058(3) 0.065(3) 0.009(2) 0.003(2) -0.031(3)
C45 0.055(3) 0.054(3) 0.063(3) -0.004(2) -0.003(2) -0.030(2)
C46 0.048(3) 0.045(2) 0.045(2) -0.0071(19) 0.0043(19) -0.021(2)
C51 0.0241(18) 0.039(2) 0.0326(19) -0.0047(16) -0.0001(14) -0.0111(16)
C52 0.0252(18) 0.0330(19) 0.0329(19) -0.0054(15) -0.0007(14) -0.0076(15)
C53 0.0253(19) 0.038(2) 0.040(2) -0.0034(17) -0.0034(16) -0.0076(16)
C54 0.0238(19) 0.042(2) 0.037(2) -0.0004(17) -0.0025(15) -0.0034(17)
C55 0.0217(18) 0.052(2) 0.034(2) -0.0066(18) -0.0021(15) -0.0092(17)
C56 0.0241(18) 0.043(2) 0.040(2) -0.0076(17) 0.0013(15) -0.0129(17)
C57 0.035(2) 0.064(3) 0.047(3) 0.005(2) -0.0112(19) -0.010(2)
C58 0.035(2) 0.068(3) 0.052(3) -0.001(2) -0.015(2) -0.019(2)
C61 0.045(2) 0.041(2) 0.0287(19) 0.0016(16) -0.0031(16) -0.0243(19)
C62 0.041(2) 0.037(2) 0.0314(19) 0.0016(16) -0.0050(16) -0.0219(18)
C63 0.035(2) 0.038(2) 0.0335(19) 0.0019(16) -0.0029(16) -0.0222(17)
C64 0.047(2) 0.044(2) 0.033(2) 0.0042(17) -0.0084(17) -0.027(2)
C65 0.050(3) 0.038(2) 0.038(2) 0.0012(17) -0.0056(18) -0.025(2)
C66 0.049(2) 0.040(2) 0.041(2) 0.0015(18) -0.0053(19) -0.027(2)
C67 0.043(2) 0.040(2) 0.037(2) 0.0054(17) -0.0085(17) -0.0221(19)
C81 0.036(2) 0.044(2) 0.036(2) 0.0042(17) -0.0075(16) -0.0256(18)
C100 0.0284(19) 0.044(2) 0.0291(19) -0.0041(16) 0.0035(15) -0.0135(17)
C101 0.033(2) 0.0288(19) 0.035(2) -0.0031(15) -0.0039(16) -0.0069(16)
C200 0.054(3) 0.043(2) 0.058(3) 0.001(2) -0.012(2) -0.021(2)
C201 0.077(4) 0.043(3) 0.050(3) -0.006(2) -0.010(2) -0.028(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 S3 2.1813(9) . yes
Ni1 S3 2.1813(9) 2_656 ?
Ni1 S4 2.1922(9) . yes
Ni1 S4 2.1922(9) 2_656 ?
Ni1 Ni2 2.7738(5) 2_656 ?
Ni1 Ni2 2.7738(5) . yes
Ni2 S3 2.1840(10) . yes
Ni2 S1 2.1874(10) . yes
Ni2 S4 2.2000(10) . yes
Ni2 S2 2.2031(10) . yes
Ni2 Ni3 2.8552(6) . yes
Ni3 P1 2.1616(10) . yes
Ni3 P2 2.1687(10) . yes
Ni3 S2 2.2300(10) . yes
Ni3 S1 2.2343(10) . yes
Ni3 Cl1 2.6217(10) . yes
S1 C101 1.844(4) . ?
S2 C100 1.840(4) . ?
S3 C61 1.816(4) . ?
S4 C81 1.828(4) . ?
P1 C21 1.812(4) . ?
P1 C11 1.819(4) . ?
P1 C2 1.834(4) . ?
P2 C31 1.822(4) . ?
P2 C41 1.824(4) . ?
P2 C1 1.844(4) . ?
Cl1S C1S 1.739(6) . ?
Cl2S C1S 1.743(5) . ?
Cl3S C2S 1.718(8) . ?
Cl3S C2S' 1.772(9) . ?
Cl4S C2S' 1.723(9) . ?
Cl4S C2S 1.754(8) . ?
C1 C2 1.541(6) . ?
C11 C12 1.377(6) . ?
C11 C16 1.377(6) . ?
C12 C13 1.396(6) . ?
C13 C14 1.357(7) . ?
C14 C15 1.366(8) . ?
C15 C16 1.389(7) . ?
C21 C22 1.385(6) . ?
C21 C26 1.396(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.362(7) . ?
C24 C25 1.361(7) . ?
C25 C26 1.376(6) . ?
C31 C36 1.385(6) . ?
C31 C32 1.387(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.352(7) . ?
C34 C35 1.368(7) . ?
C35 C36 1.391(7) . ?
C41 C42 1.365(6) . ?
C41 C46 1.390(6) . ?
C42 C43 1.385(7) . ?
C43 C44 1.363(7) . ?
C44 C45 1.364(7) . ?
C45 C46 1.390(6) . ?
C51 C56 1.394(5) . ?
C51 C52 1.404(5) . ?
C51 C100 1.483(6) . ?
C52 C53 1.380(6) . ?
C52 C101 1.504(5) . ?
C53 C54 1.388(6) . ?
C54 C55 1.399(6) . ?
C54 C57 1.498(6) . ?
C55 C56 1.379(6) . ?
C55 C58 1.510(6) . ?
C61 C62 1.515(5) . ?
C62 C67 1.375(6) . ?
C62 C63 1.407(5) . ?
C63 C64 1.390(5) . ?
C63 C81 1.482(6) 2_656 ?
C64 C65 1.375(6) . ?
C65 C66 1.409(6) . ?
C65 C201 1.512(6) . ?
C66 C67 1.393(6) . ?
C66 C200 1.495(6) . ?
C81 C63 1.482(6) 2_656 ?

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
S3 Ni1 S3 180 . 2_656 ?
S3 Ni1 S4 75.95(3) . . yes
S3 Ni1 S4 104.05(3) 2_656 . ?
S3 Ni1 S4 104.05(3) . 2_656 ?
S3 Ni1 S4 75.95(3) 2_656 2_656 ?
S4 Ni1 S4 180 . 2_656 ?
S3 Ni1 Ni2 129.41(2) . 2_656 ?
S3 Ni1 Ni2 50.59(2) 2_656 2_656 ?
S4 Ni1 Ni2 129.04(2) . 2_656 ?
S4 Ni1 Ni2 50.96(2) 2_656 2_656 ?
S3 Ni1 Ni2 50.59(2) . . ?
S3 Ni1 Ni2 129.41(2) 2_656 . ?
S4 Ni1 Ni2 50.96(2) . . ?
S4 Ni1 Ni2 129.04(2) 2_656 . ?
Ni2 Ni1 Ni2 180 2_656 . ?
S3 Ni2 S1 173.26(4) . . yes
S3 Ni2 S4 75.73(4) . . yes
S1 Ni2 S4 98.38(4) . . yes
S3 Ni2 S2 96.55(4) . . yes
S1 Ni2 S2 88.98(4) . . yes
S4 Ni2 S2 170.62(4) . . yes
S3 Ni2 Ni1 50.51(3) . . ?
S1 Ni2 Ni1 128.01(3) . . ?
S4 Ni2 Ni1 50.71(3) . . ?
S2 Ni2 Ni1 127.94(3) . . ?
S3 Ni2 Ni3 131.46(3) . . ?
S1 Ni2 Ni3 50.50(3) . . ?
S4 Ni2 Ni3 131.67(3) . . ?
S2 Ni2 Ni3 50.32(3) . . ?
Ni1 Ni2 Ni3 176.30(2) . . yes
P1 Ni3 P2 84.16(4) . . yes
P1 Ni3 S2 165.17(4) . . yes
P2 Ni3 S2 91.44(4) . . yes
P1 Ni3 S1 93.83(4) . . yes
P2 Ni3 S1 166.42(4) . . yes
S2 Ni3 S1 87.13(4) . . yes
P1 Ni3 Cl1 90.17(4) . . yes
P2 Ni3 Cl1 94.27(4) . . yes
S2 Ni3 Cl1 104.30(4) . . yes
S1 Ni3 Cl1 99.17(4) . . yes
P1 Ni3 Ni2 121.89(3) . . ?
P2 Ni3 Ni2 121.38(3) . . ?
S2 Ni3 Ni2 49.49(3) . . ?
S1 Ni3 Ni2 49.06(2) . . ?
Cl1 Ni3 Ni2 131.98(3) . . ?
C101 S1 Ni2 107.26(13) . . ?
C101 S1 Ni3 107.55(13) . . ?
Ni2 S1 Ni3 80.43(3) . . ?
C100 S2 Ni2 109.18(13) . . ?
C100 S2 Ni3 104.01(13) . . ?
Ni2 S2 Ni3 80.19(3) . . ?
C61 S3 Ni1 111.59(14) . . ?
C61 S3 Ni2 115.72(13) . . ?
Ni1 S3 Ni2 78.90(3) . . ?
C81 S4 Ni1 123.53(13) . . ?
C81 S4 Ni2 117.74(13) . . ?
Ni1 S4 Ni2 78.33(3) . . ?
C21 P1 C11 103.97(17) . . ?
C21 P1 C2 106.38(19) . . ?
C11 P1 C2 107.76(18) . . ?
C21 P1 Ni3 112.84(12) . . ?
C11 P1 Ni3 119.76(13) . . ?
C2 P1 Ni3 105.40(14) . . ?
C31 P2 C41 102.31(18) . . ?
C31 P2 C1 106.13(19) . . ?
C41 P2 C1 107.87(19) . . ?
C31 P2 Ni3 115.46(13) . . ?
C41 P2 Ni3 115.58(14) . . ?
C1 P2 Ni3 108.83(14) . . ?
C2 C1 P2 111.3(3) . . ?
Cl1S C1S Cl2S 111.6(3) . . ?
C1 C2 P1 110.1(3) . . ?
Cl3S C2S Cl4S 111.5(5) . . ?
Cl4S C2S' Cl3S 110.4(6) . . ?
C12 C11 C16 118.5(4) . . ?
C12 C11 P1 121.1(3) . . ?
C16 C11 P1 120.3(3) . . ?
C11 C12 C13 120.6(4) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 120.0(5) . . ?
C14 C15 C16 120.3(5) . . ?
C11 C16 C15 120.5(5) . . ?
C22 C21 C26 118.5(4) . . ?
C22 C21 P1 118.7(3) . . ?
C26 C21 P1 122.9(3) . . ?
C21 C22 C23 120.3(4) . . ?
C24 C23 C22 119.8(4) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C21 120.2(4) . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 P2 121.7(3) . . ?
C32 C31 P2 119.8(3) . . ?
C31 C32 C33 120.3(4) . . ?
C34 C33 C32 120.9(5) . . ?
C33 C34 C35 119.8(4) . . ?
C34 C35 C36 120.4(5) . . ?
C31 C36 C35 120.4(4) . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 P2 119.9(3) . . ?
C46 C41 P2 120.7(3) . . ?
C41 C42 C43 120.4(4) . . ?
C44 C43 C42 120.8(5) . . ?
C43 C44 C45 119.6(5) . . ?
C44 C45 C46 120.3(5) . . ?
C41 C46 C45 120.0(4) . . ?
C56 C51 C52 117.8(4) . . ?
C56 C51 C100 120.4(4) . . ?
C52 C51 C100 121.8(3) . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 C101 120.5(4) . . ?
C51 C52 C101 120.5(3) . . ?
C52 C53 C54 123.0(4) . . ?
C53 C54 C55 118.3(4) . . ?
C53 C54 C57 120.9(4) . . ?
C55 C54 C57 120.8(4) . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 C58 119.9(4) . . ?
C54 C55 C58 121.2(4) . . ?
C55 C56 C51 123.0(4) . . ?
C62 C61 S3 104.8(3) . . ?
C67 C62 C63 119.6(4) . . ?
C67 C62 C61 119.4(4) . . ?
C63 C62 C61 120.9(4) . . ?
C64 C63 C62 117.3(4) . . ?
C64 C63 C81 120.1(4) . 2_656 ?
C62 C63 C81 122.4(3) . 2_656 ?
C65 C64 C63 123.6(4) . . ?
C64 C65 C66 118.8(4) . . ?
C64 C65 C201 120.1(4) . . ?
C66 C65 C201 121.1(4) . . ?
C67 C66 C65 117.9(4) . . ?
C67 C66 C200 120.2(4) . . ?
C65 C66 C200 121.8(4) . . ?
C62 C67 C66 122.8(4) . . ?
C63 C81 S4 120.8(3) 2_656 . ?
C51 C100 S2 112.5(3) . . ?
C52 C101 S1 114.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.84
_refine_diff_density_rms         0.10

#===END

data_NIPCYS
_database_code_CSD               217240

_refine_special_details          
;
[Ni2Cl2(L2)(dcpe)2]

Disorder was modelled for C2S, C2S', Cl1, Cl2, Cl21 and Cl22.
Distance restraints were used for C2S'---Cl1, C2S---Cl2, C2S---Cl21,
C2S---Cl22 and C61---H61a.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H122 Cl2 Ni2 P4 S4, 4(C H2 Cl2)'
_chemical_formula_sum            'C77 H130 Cl10 Ni2 P4 S4'
_chemical_formula_weight         1779.85

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.971(3)
_cell_length_b                   17.011(2)
_cell_length_c                   23.878(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.151(2)
_cell_angle_gamma                90
_cell_volume                     8918(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6274
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.15

_exptl_crystal_description       lath
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3768
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker, 2001)'

_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 CCD area detector'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22072
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.75
_reflns_number_total             10528
_reflns_number_gt                7147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART v5.624 (Bruker, 2001)'
_computing_cell_refinement       'SAINT v6.02a (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL/PC v5.1 (Bruker, 1997)'
_computing_publication_material  'SHELXL; PLATON (Spek, 2001)'

_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^)+(0.044P)^2^+18.47P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_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_number_reflns         9941
_refine_ls_number_parameters     453
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Ni Ni 0.738663(16) 0.59483(2) 0.760265(14) 0.02164(9) Uani 1 1 d . . .
S1 S 0.71219(3) 0.63884(4) 0.84269(3) 0.02686(16) Uani 1 1 d . . .
S2 S 0.57015(4) 0.78028(5) 0.74948(3) 0.03831(19) Uani 1 1 d . . .
P1 P 0.71510(3) 0.47760(4) 0.78735(3) 0.02235(15) Uani 1 1 d . . .
P2 P 0.75842(3) 0.54626(4) 0.67845(3) 0.02369(15) Uani 1 1 d . . .
Cl Cl 0.76646(4) 0.70906(4) 0.72456(3) 0.03247(17) Uani 1 1 d . . .
C1 C 0.70808(13) 0.41327(16) 0.72551(11) 0.0270(6) Uani 1 1 d . . .
H1A H 0.7170 0.3584 0.7368 0.032 Uiso 1 1 calc R . .
H1B H 0.6658 0.4153 0.7098 0.032 Uiso 1 1 calc R . .
C2 C 0.75187(14) 0.43830(16) 0.68062(11) 0.0281(6) Uani 1 1 d . . .
H2A H 0.7368 0.4187 0.6436 0.034 Uiso 1 1 calc R . .
H2B H 0.7925 0.4149 0.6889 0.034 Uiso 1 1 calc R . .
C11 C 0.64243(12) 0.46645(17) 0.82179(12) 0.0281(6) Uani 1 1 d . . .
H11A H 0.6465 0.4966 0.8577 0.034 Uiso 1 1 calc R . .
C12 C 0.58929(13) 0.50379(18) 0.78821(13) 0.0327(7) Uani 1 1 d . . .
H12A H 0.6005 0.5576 0.7767 0.039 Uiso 1 1 calc R . .
H12B H 0.5801 0.4725 0.7540 0.039 Uiso 1 1 calc R . .
C13 C 0.53339(14) 0.5069(2) 0.82380(14) 0.0447(8) Uani 1 1 d . . .
H13A H 0.4991 0.5308 0.8018 0.054 Uiso 1 1 calc R . .
H13B H 0.5421 0.5405 0.8570 0.054 Uiso 1 1 calc R . .
C14 C 0.51531(17) 0.4252(3) 0.84290(18) 0.0593(11) Uani 1 1 d . . .
H14A H 0.5013 0.3939 0.8099 0.071 Uiso 1 1 calc R . .
H14B H 0.4810 0.4295 0.8685 0.071 Uiso 1 1 calc R . .
C15 C 0.56838(17) 0.3831(2) 0.87297(17) 0.0546(10) Uani 1 1 d . . .
H15A H 0.5561 0.3284 0.8813 0.066 Uiso 1 1 calc R . .
H15B H 0.5780 0.4098 0.9091 0.066 Uiso 1 1 calc R . .
C16 C 0.62584(16) 0.38144(19) 0.83806(14) 0.0418(8) Uani 1 1 d . . .
H16A H 0.6182 0.3495 0.8038 0.050 Uiso 1 1 calc R . .
H16B H 0.6600 0.3574 0.8601 0.050 Uiso 1 1 calc R . .
C21 C 0.77088(13) 0.42883(17) 0.83579(11) 0.0273(6) Uani 1 1 d . . .
H21A H 0.7623 0.3711 0.8342 0.033 Uiso 1 1 calc R . .
C22 C 0.76481(14) 0.45486(18) 0.89699(11) 0.0317(7) Uani 1 1 d . . .
H22A H 0.7725 0.5121 0.9001 0.038 Uiso 1 1 calc R . .
H22B H 0.7228 0.4446 0.9088 0.038 Uiso 1 1 calc R . .
C23 C 0.81007(17) 0.4106(2) 0.93561(12) 0.0436(8) Uani 1 1 d . . .
H23A H 0.8063 0.4295 0.9745 0.052 Uiso 1 1 calc R . .
H23B H 0.8002 0.3538 0.9348 0.052 Uiso 1 1 calc R . .
C24 C 0.87452(17) 0.4223(3) 0.91796(14) 0.0552(11) Uani 1 1 d . . .
H24A H 0.9025 0.3908 0.9425 0.066 Uiso 1 1 calc R . .
H24B H 0.8858 0.4783 0.9224 0.066 Uiso 1 1 calc R . .
C25 C 0.88146(17) 0.3978(2) 0.85722(14) 0.0517(10) Uani 1 1 d . . .
H25A H 0.8749 0.3404 0.8537 0.062 Uiso 1 1 calc R . .
H25B H 0.9234 0.4094 0.8460 0.062 Uiso 1 1 calc R . .
C26 C 0.83610(14) 0.4408(2) 0.81790(12) 0.0361(7) Uani 1 1 d . . .
H26A H 0.8457 0.4976 0.8180 0.043 Uiso 1 1 calc R . .
H26B H 0.8400 0.4210 0.7792 0.043 Uiso 1 1 calc R . .
C31 C 0.70347(13) 0.57728(17) 0.62152(11) 0.0286(6) Uani 1 1 d . . .
H31A H 0.7016 0.5335 0.5936 0.034 Uiso 1 1 calc R . .
C32 C 0.63935(14) 0.5858(2) 0.64382(13) 0.0368(7) Uani 1 1 d . . .
H32A H 0.6392 0.6286 0.6719 0.044 Uiso 1 1 calc R . .
H32B H 0.6279 0.5364 0.6627 0.044 Uiso 1 1 calc R . .
C33 C 0.59233(15) 0.6040(2) 0.59638(14) 0.0441(8) Uani 1 1 d . . .
H33A H 0.5884 0.5579 0.5712 0.053 Uiso 1 1 calc R . .
H33B H 0.5522 0.6134 0.6126 0.053 Uiso 1 1 calc R . .
C34 C 0.61002(16) 0.6754(2) 0.56260(14) 0.0443(8) Uani 1 1 d . . .
H34A H 0.6079 0.7230 0.5864 0.053 Uiso 1 1 calc R . .
H34B H 0.5807 0.6820 0.5304 0.053 Uiso 1 1 calc R . .
C35 C 0.67405(15) 0.6673(2) 0.54113(13) 0.0411(8) Uani 1 1 d . . .
H35A H 0.6852 0.7161 0.5214 0.049 Uiso 1 1 calc R . .
H35B H 0.6750 0.6234 0.5140 0.049 Uiso 1 1 calc R . .
C36 C 0.72058(15) 0.65174(18) 0.58943(12) 0.0355(7) Uani 1 1 d . . .
H36A H 0.7616 0.6453 0.5743 0.043 Uiso 1 1 calc R . .
H36B H 0.7218 0.6972 0.6153 0.043 Uiso 1 1 calc R . .
C41 C 0.83415(13) 0.56430(17) 0.65123(11) 0.0269(6) Uani 1 1 d . . .
H41A H 0.8363 0.6214 0.6415 0.032 Uiso 1 1 calc R . .
C42 C 0.88539(14) 0.5479(2) 0.69543(12) 0.0372(7) Uani 1 1 d . . .
H42A H 0.8787 0.5798 0.7293 0.045 Uiso 1 1 calc R . .
H42B H 0.8847 0.4917 0.7062 0.045 Uiso 1 1 calc R . .
C43 C 0.94705(15) 0.5680(2) 0.67227(13) 0.0448(8) Uani 1 1 d . . .
H43A H 0.9795 0.5546 0.7005 0.054 Uiso 1 1 calc R . .
H43B H 0.9490 0.6253 0.6652 0.054 Uiso 1 1 calc R . .
C44 C 0.95833(15) 0.5239(2) 0.61817(13) 0.0436(8) Uani 1 1 d . . .
H44A H 0.9977 0.5410 0.6033 0.052 Uiso 1 1 calc R . .
H44B H 0.9609 0.4669 0.6260 0.052 Uiso 1 1 calc R . .
C45 C 0.90759(14) 0.5392(2) 0.57462(12) 0.0373(7) Uani 1 1 d . . .
H45A H 0.9147 0.5076 0.5407 0.045 Uiso 1 1 calc R . .
H45B H 0.9077 0.5954 0.5639 0.045 Uiso 1 1 calc R . .
C46 C 0.84572(13) 0.51782(19) 0.59742(11) 0.0315(6) Uani 1 1 d . . .
H46A H 0.8445 0.4608 0.6055 0.038 Uiso 1 1 calc R . .
H46B H 0.8132 0.5297 0.5688 0.038 Uiso 1 1 calc R . .
C51 C 0.70039(13) 0.74577(17) 0.83698(12) 0.0297(6) Uani 1 1 d . . .
H51A H 0.7394 0.7734 0.8449 0.036 Uiso 1 1 calc R . .
H51B H 0.6860 0.7592 0.7984 0.036 Uiso 1 1 calc R . .
C52 C 0.65430(13) 0.77192(16) 0.87781(11) 0.0261(6) Uani 1 1 d . . .
C53 C 0.67387(13) 0.80450(16) 0.92891(12) 0.0275(6) Uani 1 1 d . . .
H53A H 0.7164 0.8103 0.9365 0.033 Uiso 1 1 calc R . .
C54 C 0.63391(14) 0.82888(17) 0.96929(11) 0.0292(6) Uani 1 1 d . . .
C55 C 0.57180(13) 0.81985(17) 0.95826(12) 0.0302(6) Uani 1 1 d . . .
C56 C 0.55164(13) 0.78751(18) 0.90707(12) 0.0314(6) Uani 1 1 d . . .
H56A H 0.5091 0.7817 0.8997 0.038 Uiso 1 1 calc R . .
C57 C 0.59144(13) 0.76360(17) 0.86669(11) 0.0278(6) Uani 1 1 d . . .
C58 C 0.65920(16) 0.8648(2) 1.02320(12) 0.0397(8) Uani 1 1 d . . .
H58A H 0.7038 0.8657 1.0228 0.060 Uiso 1 1 calc R . .
H58B H 0.6463 0.8334 1.0551 0.060 Uiso 1 1 calc R . .
H58C H 0.6439 0.9186 1.0267 0.060 Uiso 1 1 calc R . .
C59 C 0.52561(16) 0.8434(2) 1.00061(14) 0.0452(8) Uani 1 1 d . . .
H59A H 0.5468 0.8647 1.0341 0.068 Uiso 1 1 calc R . .
H59B H 0.5018 0.7972 1.0109 0.068 Uiso 1 1 calc R . .
H59C H 0.4983 0.8834 0.9842 0.068 Uiso 1 1 calc R . .
C60 C 0.56701(15) 0.72379(18) 0.81425(12) 0.0335(7) Uani 1 1 d . . .
H60A H 0.5240 0.7093 0.8198 0.040 Uiso 1 1 calc R . .
H60B H 0.5900 0.6744 0.8094 0.040 Uiso 1 1 calc R . .
C61 C 0.5000 0.8352(3) 0.7500 0.0383(10) Uani 1 2 d SD . .
H61A H 0.4981(15) 0.8679(18) 0.7173(10) 0.046 Uiso 1 1 d D . .
C1S C 0.11972(14) 0.8823(2) 0.46967(14) 0.0413(8) Uiso 1 1 d . . .
H1SA H 0.1217 0.8257 0.4791 0.050 Uiso 1 1 calc R . .
H1SB H 0.1239 0.8875 0.4287 0.050 Uiso 1 1 calc R . .
Cl11 Cl 0.04893(5) 0.91963(8) 0.48784(5) 0.0705(3) Uani 1 1 d . . .
Cl12 Cl 0.18023(5) 0.93104(7) 0.50432(4) 0.0640(3) Uani 1 1 d . . .
C2S C 0.1354(3) 0.7334(3) 0.6617(2) 0.0362(13) Uiso 0.60 1 d PD A 1
H2SA H 0.1679 0.6972 0.6503 0.043 Uiso 0.60 1 calc PR A 1
H2SB H 0.1479 0.7561 0.6986 0.043 Uiso 0.60 1 calc PR A 1
Cl21 Cl 0.06797(9) 0.68086(15) 0.66815(8) 0.0830(7) Uani 0.60 1 d PD A 1
Cl22 Cl 0.1272(3) 0.8091(4) 0.6125(3) 0.0468(7) Uani 0.60 1 d PD A 1
C2S' C 0.1135(6) 0.7198(7) 0.6701(5) 0.067(3) Uiso 0.40 1 d PD B -2
H2SC H 0.1056 0.6694 0.6504 0.080 Uiso 0.40 1 calc PR B -2
H2SD H 0.1537 0.7157 0.6900 0.080 Uiso 0.40 1 calc PR B -2
Cl1 Cl 0.05841(14) 0.73398(17) 0.71854(14) 0.0744(8) Uani 0.40 1 d PD B -2
Cl2 Cl 0.1164(5) 0.7961(7) 0.6200(5) 0.078(3) Uani 0.40 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
Ni 0.02840(18) 0.01841(18) 0.01817(17) -0.00274(13) 0.00189(13) -0.00129(13)
S1 0.0390(4) 0.0205(3) 0.0215(3) -0.0023(3) 0.0069(3) -0.0002(3)
S2 0.0410(4) 0.0494(5) 0.0246(4) 0.0021(3) 0.0025(3) 0.0001(4)
P1 0.0283(4) 0.0192(3) 0.0195(3) -0.0017(3) -0.0001(3) -0.0009(3)
P2 0.0318(4) 0.0205(4) 0.0187(3) -0.0026(3) 0.0018(3) -0.0006(3)
Cl 0.0511(4) 0.0219(4) 0.0250(3) -0.0033(3) 0.0086(3) -0.0066(3)
C1 0.0384(16) 0.0211(14) 0.0214(13) -0.0025(11) -0.0016(11) 0.0005(12)
C2 0.0409(17) 0.0231(15) 0.0202(13) -0.0029(11) 0.0015(11) 0.0006(12)
C11 0.0299(15) 0.0272(15) 0.0273(14) -0.0007(12) 0.0035(11) -0.0057(12)
C12 0.0308(15) 0.0315(17) 0.0357(16) -0.0064(13) 0.0007(12) -0.0040(12)
C13 0.0312(16) 0.059(2) 0.0436(19) -0.0076(17) 0.0034(14) -0.0050(15)
C14 0.043(2) 0.070(3) 0.066(3) -0.001(2) 0.0150(19) -0.0188(19)
C15 0.057(2) 0.052(2) 0.056(2) 0.0096(19) 0.0159(19) -0.0233(18)
C16 0.049(2) 0.0319(18) 0.0453(19) 0.0025(15) 0.0049(15) -0.0110(15)
C21 0.0386(16) 0.0228(14) 0.0201(13) 0.0000(11) -0.0030(11) 0.0042(12)
C22 0.0394(17) 0.0347(17) 0.0207(14) -0.0028(12) -0.0003(12) 0.0066(13)
C23 0.066(2) 0.044(2) 0.0195(15) -0.0024(13) -0.0072(14) 0.0164(17)
C24 0.056(2) 0.075(3) 0.0339(18) -0.0131(18) -0.0157(16) 0.029(2)
C25 0.048(2) 0.074(3) 0.0331(18) -0.0082(17) -0.0064(15) 0.0261(19)
C26 0.0385(17) 0.0425(19) 0.0271(15) -0.0008(13) -0.0018(13) 0.0139(14)
C31 0.0370(16) 0.0278(15) 0.0207(13) -0.0032(11) -0.0022(11) 0.0003(12)
C32 0.0353(17) 0.0428(19) 0.0324(16) 0.0045(14) 0.0001(13) -0.0017(14)
C33 0.0384(18) 0.053(2) 0.0405(19) 0.0052(16) -0.0046(15) 0.0012(15)
C34 0.049(2) 0.044(2) 0.0398(18) 0.0024(15) -0.0103(15) 0.0075(16)
C35 0.051(2) 0.0392(19) 0.0331(17) 0.0082(14) -0.0043(14) 0.0022(15)
C36 0.0410(18) 0.0351(18) 0.0301(16) 0.0062(13) -0.0019(13) -0.0003(14)
C41 0.0320(15) 0.0293(15) 0.0197(13) -0.0025(11) 0.0045(11) -0.0012(12)
C42 0.0381(17) 0.053(2) 0.0207(14) -0.0019(14) -0.0005(12) -0.0033(15)
C43 0.0333(17) 0.067(2) 0.0336(17) -0.0026(16) -0.0007(13) -0.0056(16)
C44 0.0351(17) 0.057(2) 0.0392(18) 0.0027(16) 0.0081(14) 0.0037(16)
C45 0.0441(18) 0.045(2) 0.0235(15) 0.0000(13) 0.0091(13) 0.0007(15)
C46 0.0379(16) 0.0362(17) 0.0205(13) -0.0042(12) 0.0035(12) 0.0017(13)
C51 0.0363(16) 0.0231(15) 0.0304(15) -0.0019(12) 0.0090(12) -0.0018(12)
C52 0.0363(15) 0.0178(14) 0.0247(14) 0.0023(11) 0.0064(11) -0.0001(11)
C53 0.0302(15) 0.0219(14) 0.0305(15) -0.0017(12) 0.0018(12) -0.0019(11)
C54 0.0422(17) 0.0221(15) 0.0236(14) -0.0003(11) 0.0042(12) 0.0013(12)
C55 0.0370(16) 0.0265(16) 0.0274(15) 0.0022(12) 0.0059(12) 0.0060(12)
C56 0.0289(15) 0.0334(17) 0.0321(15) 0.0045(13) 0.0016(12) 0.0012(12)
C57 0.0352(16) 0.0231(15) 0.0252(14) 0.0025(11) 0.0016(12) 0.0001(12)
C58 0.056(2) 0.0380(19) 0.0252(15) -0.0042(14) 0.0043(14) -0.0025(15)
C59 0.0436(19) 0.059(2) 0.0342(17) -0.0004(16) 0.0109(14) 0.0121(16)
C60 0.0423(17) 0.0313(16) 0.0268(15) 0.0012(12) -0.0017(13) -0.0023(13)
C61 0.047(3) 0.040(3) 0.028(2) 0.000 0.002(2) 0.000
Cl11 0.0490(6) 0.0954(9) 0.0665(7) -0.0196(6) -0.0043(5) 0.0216(5)
Cl12 0.0569(6) 0.0764(7) 0.0588(6) -0.0253(5) 0.0049(5) -0.0167(5)
Cl21 0.0595(11) 0.1194(18) 0.0692(12) 0.0292(12) -0.0082(9) -0.0446(11)
Cl22 0.0579(14) 0.042(2) 0.0395(12) 0.0014(11) -0.0115(10) -0.0003(12)
Cl1 0.0744(18) 0.0595(17) 0.088(2) 0.0117(15) -0.0108(16) -0.0054(14)
Cl2 0.107(6) 0.049(4) 0.076(5) -0.009(3) -0.021(4) 0.009(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
Ni P1 2.1652(8) . yes
Ni P2 2.1796(8) . yes
Ni S1 2.2042(8) . yes
Ni Cl 2.2170(8) . yes
S1 C51 1.842(3) . ?
S2 C61 1.803(3) . ?
S2 C60 1.824(3) . ?
P1 C11 1.833(3) . ?
P1 C1 1.840(3) . ?
P1 C21 1.850(3) . ?
P2 C41 1.835(3) . ?
P2 C2 1.843(3) . ?
P2 C31 1.860(3) . ?
C1 C2 1.527(4) . ?
C11 C12 1.530(4) . ?
C11 C16 1.544(4) . ?
C12 C13 1.520(4) . ?
C13 C14 1.521(5) . ?
C14 C15 1.525(6) . ?
C15 C16 1.539(5) . ?
C21 C26 1.524(4) . ?
C21 C22 1.538(4) . ?
C22 C23 1.529(4) . ?
C23 C24 1.506(5) . ?
C24 C25 1.522(5) . ?
C25 C26 1.530(4) . ?
C31 C32 1.531(4) . ?
C31 C36 1.534(4) . ?
C32 C33 1.536(4) . ?
C33 C34 1.517(5) . ?
C34 C35 1.522(5) . ?
C35 C36 1.535(4) . ?
C41 C46 1.538(4) . ?
C41 C42 1.539(4) . ?
C42 C43 1.521(4) . ?
C43 C44 1.522(5) . ?
C44 C45 1.518(4) . ?
C45 C46 1.527(4) . ?
C51 C52 1.499(4) . ?
C52 C53 1.393(4) . ?
C52 C57 1.404(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.389(4) . ?
C54 C58 1.512(4) . ?
C55 C56 1.397(4) . ?
C55 C59 1.513(4) . ?
C56 C57 1.387(4) . ?
C57 C60 1.505(4) . ?
C61 S2 1.803(3) 2_656 ?
C1S Cl12 1.748(3) . ?
C1S Cl11 1.750(3) . ?
C2S Cl21 1.742(6) . ?
C2S Cl22 1.749(7) . ?
C2S' Cl1 1.723(11) . ?
C2S' Cl2 1.768(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
P1 Ni P2 88.65(3) . . yes
P1 Ni S1 88.40(3) . . yes
P2 Ni S1 175.66(3) . . yes
P1 Ni Cl 174.02(3) . . yes
P2 Ni Cl 85.45(3) . . yes
S1 Ni Cl 97.54(3) . . yes
C51 S1 Ni 108.10(9) . . ?
C61 S2 C60 101.99(13) . . ?
C11 P1 C1 104.51(13) . . ?
C11 P1 C21 103.93(13) . . ?
C1 P1 C21 105.59(13) . . ?
C11 P1 Ni 116.83(10) . . ?
C1 P1 Ni 108.77(9) . . ?
C21 P1 Ni 116.07(10) . . ?
C41 P2 C2 104.44(13) . . ?
C41 P2 C31 105.42(13) . . ?
C2 P2 C31 104.71(13) . . ?
C41 P2 Ni 117.89(9) . . ?
C2 P2 Ni 109.52(9) . . ?
C31 P2 Ni 113.69(10) . . ?
C2 C1 P1 111.19(19) . . ?
C1 C2 P2 110.45(19) . . ?
C12 C11 C16 109.8(2) . . ?
C12 C11 P1 112.5(2) . . ?
C16 C11 P1 115.3(2) . . ?
C13 C12 C11 109.8(3) . . ?
C12 C13 C14 111.2(3) . . ?
C13 C14 C15 111.5(3) . . ?
C14 C15 C16 112.4(3) . . ?
C15 C16 C11 109.0(3) . . ?
C26 C21 C22 110.1(2) . . ?
C26 C21 P1 111.89(19) . . ?
C22 C21 P1 112.7(2) . . ?
C23 C22 C21 110.7(2) . . ?
C24 C23 C22 111.3(3) . . ?
C23 C24 C25 111.1(3) . . ?
C24 C25 C26 111.5(3) . . ?
C21 C26 C25 111.2(3) . . ?
C32 C31 C36 110.0(2) . . ?
C32 C31 P2 110.67(19) . . ?
C36 C31 P2 115.8(2) . . ?
C31 C32 C33 111.4(3) . . ?
C34 C33 C32 112.0(3) . . ?
C33 C34 C35 111.4(3) . . ?
C34 C35 C36 111.1(3) . . ?
C31 C36 C35 110.4(3) . . ?
C46 C41 C42 109.9(2) . . ?
C46 C41 P2 113.0(2) . . ?
C42 C41 P2 112.11(19) . . ?
C43 C42 C41 110.4(2) . . ?
C42 C43 C44 111.9(3) . . ?
C45 C44 C43 111.0(3) . . ?
C44 C45 C46 110.8(2) . . ?
C45 C46 C41 110.7(2) . . ?
C52 C51 S1 109.98(19) . . ?
C53 C52 C57 118.3(3) . . ?
C53 C52 C51 119.6(3) . . ?
C57 C52 C51 122.1(3) . . ?
C54 C53 C52 122.9(3) . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C58 122.2(3) . . ?
C53 C54 C58 119.3(3) . . ?
C54 C55 C56 119.1(3) . . ?
C54 C55 C59 121.5(3) . . ?
C56 C55 C59 119.3(3) . . ?
C57 C56 C55 122.4(3) . . ?
C56 C57 C52 118.7(3) . . ?
C56 C57 C60 119.7(3) . . ?
C52 C57 C60 121.4(3) . . ?
C57 C60 S2 116.4(2) . . ?
S2 C61 S2 117.6(3) 2_656 . ?
Cl12 C1S Cl11 112.20(19) . . ?
Cl21 C2S Cl22 111.7(4) . . ?
Cl1 C2S' Cl2 113.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.07

#===END