# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_1^.^5C~6~H~14~

#==============================================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H72 N4 Ni2 P4 S4, 5(C6 H14), 2(P F6)'
_chemical_formula_sum            'C94 H142 F12 N4 Ni2 P6 S4'
_chemical_formula_weight         1987.60

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   17.598(3)
_cell_length_b                   13.682(3)
_cell_length_c                   22.288(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.04(3)
_cell_angle_gamma                90.00
_cell_volume                     5228.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    22342
_cell_measurement_theta_min      3.0616
_cell_measurement_theta_max      27.5593

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41251
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9180
_reflns_number_gt                6787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_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. 
 The solvent molecules n-hexane were refined isotropically. The H atoms of 
 three  n-hexane solvent molecules (C39CC47) in were not located
;

_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^)+(0.1182P)^2^+6.0504P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9180
_refine_ls_number_parameters     477
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2164
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.106
_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 0.27692(3) 0.34052(4) 0.47265(3) 0.0386(2) Uani 1 1 d . . .
S1 S 0.39416(7) 0.31642(11) 0.53118(6) 0.0526(4) Uani 1 1 d . . .
S2 S 0.34681(8) 0.34075(13) 0.40219(7) 0.0592(4) Uani 1 1 d . . .
P1 P 0.21716(7) 0.32846(8) 0.54766(6) 0.0359(3) Uani 1 1 d . . .
P2 P 0.16869(7) 0.36926(9) 0.40681(6) 0.0395(3) Uani 1 1 d . . .
P3 P 0.21871(12) 0.77611(14) 0.05760(16) 0.1093(9) Uani 1 1 d . . .
F1 F 0.1437(4) 0.7319(6) 0.0189(4) 0.203(4) Uani 1 1 d . . .
F2 F 0.2250(6) 0.8571(5) 0.0122(4) 0.209(4) Uani 1 1 d . . .
F3 F 0.2113(4) 0.6989(3) 0.1079(3) 0.141(2) Uani 1 1 d . . .
F4 F 0.2932(3) 0.8200(4) 0.1012(5) 0.190(4) Uani 1 1 d . . .
F5 F 0.2712(4) 0.7056(4) 0.0305(4) 0.165(3) Uani 1 1 d . . .
F6 F 0.1695(3) 0.8509(4) 0.0899(4) 0.159(3) Uani 1 1 d . . .
N1 N 0.0791(2) 0.4109(3) 0.48759(18) 0.0388(9) Uani 1 1 d . . .
N2 N 0.4985(3) 0.3220(4) 0.4592(2) 0.0644(14) Uani 1 1 d . . .
C1 C 0.1368(3) 0.4139(3) 0.5457(2) 0.0393(11) Uani 1 1 d . . .
H1A H 0.1113 0.3983 0.5794 0.047 Uiso 1 1 calc R . .
H1B H 0.1578 0.4803 0.5525 0.047 Uiso 1 1 calc R . .
C2 C 0.1049(3) 0.4547(3) 0.4365(2) 0.0404(11) Uani 1 1 d . . .
H2A H 0.1333 0.5152 0.4501 0.049 Uiso 1 1 calc R . .
H2B H 0.0595 0.4711 0.4036 0.049 Uiso 1 1 calc R . .
C3 C 0.0010(3) 0.4456(3) 0.4928(2) 0.0416(11) Uani 1 1 d . . .
H3A H -0.0153 0.4085 0.5253 0.050 Uiso 1 1 calc R . .
H3B H -0.0366 0.4322 0.4540 0.050 Uiso 1 1 calc R . .
C4 C 0.2748(3) 0.3521(4) 0.6252(3) 0.0459(12) Uani 1 1 d . . .
C5 C 0.2794(4) 0.2873(4) 0.6732(3) 0.0618(15) Uani 1 1 d . . .
H5 H 0.2548 0.2261 0.6665 0.074 Uiso 1 1 calc R . .
C6 C 0.3208(5) 0.3134(6) 0.7316(3) 0.083(2) Uani 1 1 d . . .
H6 H 0.3241 0.2694 0.7644 0.100 Uiso 1 1 calc R . .
C7 C 0.3568(4) 0.4023(7) 0.7421(3) 0.085(2) Uani 1 1 d . . .
H7 H 0.3849 0.4189 0.7819 0.102 Uiso 1 1 calc R . .
C8 C 0.3521(4) 0.4668(6) 0.6949(3) 0.0770(19) Uani 1 1 d . . .
H8 H 0.3757 0.5285 0.7024 0.092 Uiso 1 1 calc R . .
C9 C 0.3123(3) 0.4419(4) 0.6354(3) 0.0562(14) Uani 1 1 d . . .
H9 H 0.3109 0.4854 0.6025 0.067 Uiso 1 1 calc R . .
C10 C 0.1773(3) 0.2062(3) 0.5492(2) 0.0428(11) Uani 1 1 d . . .
C11 C 0.2281(3) 0.1277(4) 0.5536(3) 0.0551(14) Uani 1 1 d . . .
H11 H 0.2813 0.1393 0.5559 0.066 Uiso 1 1 calc R . .
C12 C 0.2018(4) 0.0333(4) 0.5545(3) 0.0618(16) Uani 1 1 d . . .
H12 H 0.2368 -0.0193 0.5579 0.074 Uiso 1 1 calc R . .
C13 C 0.1237(4) 0.0167(4) 0.5503(3) 0.0641(16) Uani 1 1 d . . .
H13 H 0.1053 -0.0477 0.5509 0.077 Uiso 1 1 calc R . .
C14 C 0.0724(4) 0.0933(4) 0.5453(3) 0.0579(14) Uani 1 1 d . . .
H14 H 0.0191 0.0809 0.5421 0.069 Uiso 1 1 calc R . .
C15 C 0.0985(3) 0.1888(4) 0.5451(3) 0.0493(12) Uani 1 1 d . . .
H15 H 0.0633 0.2412 0.5422 0.059 Uiso 1 1 calc R . .
C16 C 0.1770(3) 0.4288(4) 0.3354(2) 0.0435(11) Uani 1 1 d . . .
C17 C 0.1589(4) 0.3820(5) 0.2790(3) 0.0619(15) Uani 1 1 d . . .
H17 H 0.1421 0.3166 0.2767 0.074 Uiso 1 1 calc R . .
C18 C 0.1652(4) 0.4303(5) 0.2262(3) 0.0716(18) Uani 1 1 d . . .
H18 H 0.1531 0.3974 0.1882 0.086 Uiso 1 1 calc R . .
C19 C 0.1883(4) 0.5233(6) 0.2283(3) 0.0731(19) Uani 1 1 d . . .
H19 H 0.1915 0.5556 0.1918 0.088 Uiso 1 1 calc R . .
C20 C 0.2077(4) 0.5729(5) 0.2842(4) 0.077(2) Uani 1 1 d . . .
H20 H 0.2246 0.6382 0.2854 0.093 Uiso 1 1 calc R . .
C21 C 0.2019(3) 0.5257(5) 0.3381(3) 0.0643(16) Uani 1 1 d . . .
H21 H 0.2147 0.5587 0.3761 0.077 Uiso 1 1 calc R . .
C22 C 0.1104(3) 0.2604(4) 0.3862(2) 0.0440(12) Uani 1 1 d . . .
C23 C 0.0302(3) 0.2640(5) 0.3664(3) 0.0639(16) Uani 1 1 d . . .
H23 H 0.0048 0.3249 0.3612 0.077 Uiso 1 1 calc R . .
C24 C -0.0128(4) 0.1800(6) 0.3541(4) 0.080(2) Uani 1 1 d . . .
H24 H -0.0672 0.1834 0.3398 0.096 Uiso 1 1 calc R . .
C25 C 0.0243(4) 0.0892(5) 0.3630(3) 0.077(2) Uani 1 1 d . . .
H25 H -0.0051 0.0313 0.3561 0.093 Uiso 1 1 calc R . .
C26 C 0.1026(4) 0.0852(5) 0.3817(3) 0.0705(18) Uani 1 1 d . . .
H26 H 0.1280 0.0243 0.3864 0.085 Uiso 1 1 calc R . .
C27 C 0.1463(4) 0.1712(4) 0.3940(3) 0.0574(14) Uani 1 1 d . . .
H27 H 0.2008 0.1676 0.4078 0.069 Uiso 1 1 calc R . .
C28 C 0.4258(3) 0.3240(4) 0.4631(3) 0.0518(13) Uani 1 1 d . . .
C29 C 0.5194(4) 0.3394(8) 0.3979(4) 0.103(3) Uani 1 1 d . . .
H29A H 0.4792 0.3798 0.3717 0.124 Uiso 1 1 calc R . .
H29B H 0.5691 0.3745 0.4043 0.124 Uiso 1 1 calc R . .
C30 C 0.5256(6) 0.2482(10) 0.3683(5) 0.142(4) Uani 1 1 d . . .
H30A H 0.5675 0.2101 0.3932 0.214 Uiso 1 1 calc R . .
H30B H 0.5365 0.2599 0.3282 0.214 Uiso 1 1 calc R . .
H30C H 0.4769 0.2126 0.3634 0.214 Uiso 1 1 calc R . .
C31 C 0.5621(3) 0.3088(5) 0.5126(3) 0.0660(17) Uani 1 1 d . . .
H31A H 0.6033 0.2699 0.5010 0.079 Uiso 1 1 calc R . .
H31B H 0.5433 0.2728 0.5444 0.079 Uiso 1 1 calc R . .
C32 C 0.5954(4) 0.4058(6) 0.5385(4) 0.099(3) Uani 1 1 d . . .
H32A H 0.6151 0.4410 0.5074 0.148 Uiso 1 1 calc R . .
H32B H 0.6376 0.3946 0.5741 0.148 Uiso 1 1 calc R . .
H32C H 0.5549 0.4440 0.5505 0.148 Uiso 1 1 calc R . .
C33 C 0.1687(13) -0.1048(17) 0.2319(10) 0.267(9) Uiso 1 1 d . . .
H33A H 0.2232 -0.1167 0.2504 0.401 Uiso 1 1 calc R . .
H33B H 0.1566 -0.1291 0.1899 0.401 Uiso 1 1 calc R . .
H33C H 0.1365 -0.1382 0.2555 0.401 Uiso 1 1 calc R . .
C34 C 0.1540(8) -0.0057(10) 0.2317(6) 0.150(4) Uiso 1 1 d . . .
H34A H 0.1904 0.0266 0.2107 0.180 Uiso 1 1 calc R . .
H34B H 0.1669 0.0167 0.2746 0.180 Uiso 1 1 calc R . .
C35 C 0.0791(6) 0.0277(7) 0.2049(5) 0.115(3) Uiso 1 1 d . . .
H35A H 0.0425 -0.0024 0.2267 0.138 Uiso 1 1 calc R . .
H35B H 0.0653 0.0043 0.1622 0.138 Uiso 1 1 calc R . .
C36 C 0.0676(6) 0.1309(8) 0.2044(5) 0.121(3) Uiso 1 1 d . . .
H36A H 0.1068 0.1610 0.1852 0.145 Uiso 1 1 calc R . .
H36B H 0.0783 0.1533 0.2472 0.145 Uiso 1 1 calc R . .
C37 C -0.0081(7) 0.1683(9) 0.1735(6) 0.142(4) Uiso 1 1 d . . .
H37A H -0.0459 0.1341 0.1922 0.170 Uiso 1 1 calc R . .
H37B H -0.0169 0.1444 0.1310 0.170 Uiso 1 1 calc R . .
C38 C -0.0341(8) 0.2759(10) 0.1684(6) 0.165(5) Uiso 1 1 d . . .
H38A H -0.0898 0.2794 0.1513 0.247 Uiso 1 1 calc R . .
H38B H -0.0066 0.3107 0.1418 0.247 Uiso 1 1 calc R . .
H38C H -0.0222 0.3055 0.2090 0.247 Uiso 1 1 calc R . .
C39 C 0.4126(12) 1.0584(16) 0.6707(11) 0.244(9) Uiso 1 1 d D . .
C40 C 0.4085(12) 1.0310(16) 0.7279(11) 0.236(8) Uiso 1 1 d D . .
C41 C 0.4110(11) 0.9238(16) 0.7401(10) 0.221(7) Uiso 1 1 d D . .
C42 C 0.4227(17) 0.876(2) 0.7972(13) 0.306(12) Uiso 1 1 d D . .
C43 C 0.4383(16) 0.767(2) 0.8068(12) 0.289(11) Uiso 1 1 d D . .
C44 C 0.3709(16) 0.7125(19) 0.7954(11) 0.275(10) Uiso 1 1 d D . .
C45 C 0.4622(10) -0.004(2) 0.4817(11) 0.263(10) Uiso 1 1 d D . .
C46 C 0.3866(17) 0.014(2) 0.4576(15) 0.334(15) Uiso 1 1 d D . .
C47 C 0.3222(14) -0.0047(16) 0.4173(11) 0.243(9) Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0315(3) 0.0444(4) 0.0393(4) 0.0001(3) 0.0065(3) 0.0015(2)
S1 0.0378(7) 0.0724(9) 0.0455(8) 0.0060(7) 0.0049(6) 0.0055(6)
S2 0.0385(7) 0.0969(12) 0.0429(8) 0.0021(7) 0.0105(6) 0.0055(7)
P1 0.0345(6) 0.0352(6) 0.0368(7) 0.0009(5) 0.0058(5) 0.0025(5)
P2 0.0336(6) 0.0449(7) 0.0388(7) -0.0015(6) 0.0060(5) 0.0008(5)
P3 0.0647(12) 0.0502(10) 0.212(3) 0.0187(14) 0.0298(15) 0.0010(9)
F1 0.145(6) 0.201(8) 0.225(9) -0.002(6) -0.041(6) -0.051(5)
F2 0.288(11) 0.109(5) 0.253(10) 0.090(6) 0.106(9) 0.036(6)
F3 0.147(5) 0.070(3) 0.221(7) 0.021(4) 0.070(5) 0.002(3)
F4 0.075(3) 0.114(4) 0.367(12) -0.028(6) 0.019(5) -0.024(3)
F5 0.177(6) 0.086(4) 0.270(8) 0.001(4) 0.129(6) 0.010(4)
F6 0.105(4) 0.077(3) 0.302(10) 0.008(4) 0.060(5) 0.030(3)
N1 0.035(2) 0.041(2) 0.041(2) 0.0013(18) 0.0075(17) 0.0025(17)
N2 0.042(3) 0.092(4) 0.061(3) 0.007(3) 0.014(2) 0.006(2)
C1 0.037(2) 0.036(2) 0.046(3) 0.002(2) 0.010(2) 0.005(2)
C2 0.037(2) 0.037(2) 0.047(3) 0.003(2) 0.008(2) 0.008(2)
C3 0.033(2) 0.043(3) 0.047(3) 0.003(2) 0.008(2) 0.000(2)
C4 0.036(3) 0.048(3) 0.053(3) 0.001(2) 0.009(2) 0.009(2)
C5 0.069(4) 0.060(4) 0.050(4) 0.007(3) 0.000(3) 0.007(3)
C6 0.098(5) 0.093(5) 0.048(4) 0.007(4) -0.004(4) 0.016(4)
C7 0.082(5) 0.117(6) 0.044(4) -0.024(4) -0.012(3) 0.011(4)
C8 0.070(4) 0.083(5) 0.068(5) -0.021(4) -0.007(3) -0.011(3)
C9 0.052(3) 0.057(3) 0.055(4) -0.005(3) 0.003(3) -0.004(3)
C10 0.051(3) 0.036(2) 0.041(3) 0.002(2) 0.010(2) 0.001(2)
C11 0.056(3) 0.042(3) 0.069(4) 0.000(3) 0.018(3) 0.004(3)
C12 0.083(4) 0.038(3) 0.066(4) 0.002(3) 0.020(3) 0.002(3)
C13 0.089(5) 0.039(3) 0.062(4) 0.004(3) 0.013(3) -0.012(3)
C14 0.059(3) 0.055(3) 0.057(4) 0.005(3) 0.008(3) -0.014(3)
C15 0.047(3) 0.048(3) 0.052(3) 0.003(2) 0.010(2) 0.000(2)
C16 0.039(3) 0.054(3) 0.037(3) 0.004(2) 0.006(2) 0.006(2)
C17 0.070(4) 0.070(4) 0.045(3) -0.002(3) 0.013(3) 0.003(3)
C18 0.091(5) 0.081(5) 0.042(4) 0.004(3) 0.014(3) 0.009(4)
C19 0.069(4) 0.102(6) 0.051(4) 0.023(4) 0.019(3) 0.017(4)
C20 0.072(4) 0.077(4) 0.086(5) 0.029(4) 0.024(4) -0.005(4)
C21 0.060(4) 0.073(4) 0.060(4) 0.002(3) 0.013(3) -0.013(3)
C22 0.040(3) 0.054(3) 0.038(3) -0.008(2) 0.008(2) -0.007(2)
C23 0.047(3) 0.066(4) 0.076(4) -0.019(3) 0.009(3) -0.009(3)
C24 0.054(4) 0.097(5) 0.088(5) -0.019(4) 0.016(3) -0.026(4)
C25 0.086(5) 0.071(4) 0.078(5) -0.019(4) 0.028(4) -0.034(4)
C26 0.092(5) 0.051(3) 0.067(4) -0.010(3) 0.012(4) -0.014(3)
C27 0.065(4) 0.052(3) 0.053(4) -0.007(3) 0.011(3) -0.003(3)
C28 0.041(3) 0.065(3) 0.050(3) 0.001(3) 0.010(2) 0.001(2)
C29 0.054(4) 0.169(9) 0.092(6) -0.009(6) 0.027(4) 0.009(5)
C30 0.099(7) 0.214(13) 0.115(8) -0.035(9) 0.025(6) -0.010(8)
C31 0.039(3) 0.077(4) 0.078(5) -0.002(3) 0.006(3) 0.009(3)
C32 0.069(5) 0.092(5) 0.124(7) -0.008(5) -0.001(4) -0.016(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 P2 2.1619(15) . ?
Ni1 P1 2.1729(15) . ?
Ni1 S2 2.2025(16) . ?
Ni1 S1 2.2029(16) . ?
S1 C28 1.733(6) . ?
S2 C28 1.725(6) . ?
P1 C10 1.817(5) . ?
P1 C4 1.824(6) . ?
P1 C1 1.828(4) . ?
P2 C22 1.808(5) . ?
P2 C16 1.822(5) . ?
P2 C2 1.844(5) . ?
P3 F2 1.522(7) . ?
P3 F1 1.529(7) . ?
P3 F5 1.550(6) . ?
P3 F4 1.564(7) . ?
P3 F3 1.568(6) . ?
P3 F6 1.612(7) . ?
N1 C2 1.448(6) . ?
N1 C1 1.456(6) . ?
N1 C3 1.482(6) . ?
N2 C28 1.302(7) . ?
N2 C31 1.449(8) . ?
N2 C29 1.512(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C3 1.526(9) 3_566 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.379(8) . ?
C4 C9 1.388(7) . ?
C5 C6 1.386(9) . ?
C5 H5 0.9400 . ?
C6 C7 1.367(11) . ?
C6 H6 0.9400 . ?
C7 C8 1.361(10) . ?
C7 H7 0.9400 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9400 . ?
C9 H9 0.9400 . ?
C10 C11 1.386(7) . ?
C10 C15 1.390(7) . ?
C11 C12 1.373(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.376(9) . ?
C12 H12 0.9400 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.382(8) . ?
C16 C21 1.393(8) . ?
C17 C18 1.377(9) . ?
C17 H17 0.9400 . ?
C18 C19 1.332(10) . ?
C18 H18 0.9400 . ?
C19 C20 1.391(10) . ?
C19 H19 0.9400 . ?
C20 C21 1.389(9) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C27 1.368(8) . ?
C22 C23 1.381(7) . ?
C23 C24 1.370(9) . ?
C23 H23 0.9400 . ?
C24 C25 1.397(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.348(10) . ?
C25 H25 0.9400 . ?
C26 C27 1.398(8) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C29 C30 1.427(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.511(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.38(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 C35 1.396(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.427(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.448(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.538(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.35(2) . ?
C40 C41 1.49(2) . ?
C41 C42 1.40(2) . ?
C42 C43 1.52(3) . ?
C43 C44 1.38(2) . ?
C45 C46 1.34(3) . ?
C45 C45 1.40(3) 3_656 ?
C46 C47 1.30(3) . ?

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 91.77(5) . . ?
P2 Ni1 S2 93.66(6) . . ?
P1 Ni1 S2 173.62(6) . . ?
P2 Ni1 S1 173.26(6) . . ?
P1 Ni1 S1 94.83(6) . . ?
S2 Ni1 S1 79.82(6) . . ?
C28 S1 Ni1 85.15(19) . . ?
C28 S2 Ni1 85.36(19) . . ?
C10 P1 C4 106.2(2) . . ?
C10 P1 C1 106.8(2) . . ?
C4 P1 C1 99.8(2) . . ?
C10 P1 Ni1 109.91(17) . . ?
C4 P1 Ni1 116.94(17) . . ?
C1 P1 Ni1 116.07(17) . . ?
C22 P2 C16 107.4(2) . . ?
C22 P2 C2 104.8(2) . . ?
C16 P2 C2 101.9(2) . . ?
C22 P2 Ni1 112.63(18) . . ?
C16 P2 Ni1 116.22(16) . . ?
C2 P2 Ni1 112.73(17) . . ?
F2 P3 F1 95.5(6) . . ?
F2 P3 F5 93.2(5) . . ?
F1 P3 F5 92.8(5) . . ?
F2 P3 F4 87.5(5) . . ?
F1 P3 F4 176.0(6) . . ?
F5 P3 F4 89.5(4) . . ?
F2 P3 F3 175.6(5) . . ?
F1 P3 F3 86.3(4) . . ?
F5 P3 F3 90.7(3) . . ?
F4 P3 F3 90.5(5) . . ?
F2 P3 F6 87.8(4) . . ?
F1 P3 F6 91.2(5) . . ?
F5 P3 F6 175.8(5) . . ?
F4 P3 F6 86.4(4) . . ?
F3 P3 F6 88.2(4) . . ?
C2 N1 C1 114.1(4) . . ?
C2 N1 C3 112.9(4) . . ?
C1 N1 C3 113.2(4) . . ?
C28 N2 C31 122.5(5) . . ?
C28 N2 C29 120.0(5) . . ?
C31 N2 C29 117.5(5) . . ?
N1 C1 P1 112.6(3) . . ?
N1 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 P2 110.1(3) . . ?
N1 C2 H2A 109.6 . . ?
P2 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
P2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C3 113.3(5) . 3_566 ?
N1 C3 H3A 108.9 . . ?
C3 C3 H3A 108.9 3_566 . ?
N1 C3 H3B 108.9 . . ?
C3 C3 H3B 108.9 3_566 . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 119.9(5) . . ?
C5 C4 P1 123.0(4) . . ?
C9 C4 P1 117.0(4) . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 121.0(7) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.4(6) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 P1 118.0(4) . . ?
C15 C10 P1 122.7(4) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 P2 122.7(4) . . ?
C21 C16 P2 118.3(4) . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C27 C22 C23 118.9(5) . . ?
C27 C22 P2 118.9(4) . . ?
C23 C22 P2 122.1(4) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.9(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.4(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.5(6) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N2 C28 S2 125.4(5) . . ?
N2 C28 S1 124.8(4) . . ?
S2 C28 S1 109.6(3) . . ?
C30 C29 N2 109.8(9) . . ?
C30 C29 H29A 109.7 . . ?
N2 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
N2 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 111.4(6) . . ?
N2 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C35 118.7(14) . . ?
C33 C34 H34A 107.6 . . ?
C35 C34 H34A 107.6 . . ?
C33 C34 H34B 107.6 . . ?
C35 C34 H34B 107.6 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 C36 116.5(10) . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 C37 117.8(10) . . ?
C35 C36 H36A 107.8 . . ?
C37 C36 H36A 107.8 . . ?
C35 C36 H36B 107.8 . . ?
C37 C36 H36B 107.8 . . ?
H36A C36 H36B 107.2 . . ?
C36 C37 C38 126.8(11) . . ?
C36 C37 H37A 105.6 . . ?
C38 C37 H37A 105.6 . . ?
C36 C37 H37B 105.6 . . ?
C38 C37 H37B 105.6 . . ?
H37A C37 H37B 106.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C40 C41 116(2) . . ?
C42 C41 C40 128(2) . . ?
C41 C42 C43 125(3) . . ?
C44 C43 C42 113(3) . . ?
C46 C45 C45 161(4) . 3_656 ?
C47 C46 C45 150(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 954836'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2^.^2CH~3~OH

#==============================================================================
# CHEMICAL DATA
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H72 N4 Ni2 P4 S4, 2(F6 P), 2(C H4 O)'
_chemical_formula_sum            'C70 H80 F12 N4 Ni2 O2 P6 S4'
_chemical_formula_weight         1668.86

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   10.698(2)
_cell_length_b                   13.040(3)
_cell_length_c                   14.566(3)
_cell_angle_alpha                105.34(3)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                103.31(3)
_cell_volume                     1902.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9104
_cell_measurement_theta_min      3.2567
_cell_measurement_theta_max      27.5631

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             862
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7593
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  'Rigaku Mercury'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17476
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.46
_reflns_number_total             8468
_reflns_number_gt                6163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure, Ver. 3.60 (Rigaku/MSC,2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'

_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. 
 The PF~6~C^ anion was refined to be disordered over two sites by rotating 
 alone the central P3 atom with equal occupation factors. It is further 
 constrained to be a octahedral structure with the PCF bond lengthes of 
 1.58 \%A. The solvent molecule CH~3~OH was refined isotropically. The 
CNEt~2~ group of dtc was constrained to have same displacement parameters.
;

_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^)+(0.1634P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8468
_refine_ls_number_parameters     415
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2481
_refine_ls_wR_factor_gt          0.2286
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.005
_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 0.75511(5) 0.87220(4) 0.24828(4) 0.0259(2) Uani 1 1 d . . .
S1 S 0.75493(13) 0.97661(11) 0.39448(8) 0.0389(3) Uani 1 1 d . . .
S2 S 0.66020(13) 0.99602(10) 0.22052(9) 0.0391(3) Uani 1 1 d . . .
P1 P 0.72698(11) 0.77712(9) 0.09969(8) 0.0250(3) Uani 1 1 d . . .
P2 P 0.87407(11) 0.77598(10) 0.29229(8) 0.0275(3) Uani 1 1 d . . .
N1 N 0.8524(4) 0.6270(3) 0.1210(3) 0.0312(8) Uani 1 1 d . . .
N2 N 0.6587(6) 1.1485(5) 0.3857(5) 0.0713(9) Uani 1 1 d . . .
C1 C 0.7302(4) 0.6325(3) 0.0801(3) 0.0275(9) Uani 1 1 d . . .
H1A H 0.6586 0.5954 0.1104 0.033 Uiso 1 1 calc R . .
H1B H 0.7208 0.5956 0.0116 0.033 Uiso 1 1 calc R . .
C2 C 0.8545(5) 0.6339(4) 0.2216(3) 0.0325(10) Uani 1 1 d . . .
H2A H 0.9256 0.6054 0.2390 0.039 Uiso 1 1 calc R . .
H2B H 0.7739 0.5889 0.2356 0.039 Uiso 1 1 calc R . .
C3 C 0.9256(4) 0.5612(3) 0.0609(3) 0.0263(9) Uani 1 1 d . . .
C4 C 0.9471(5) 0.5728(4) -0.0298(3) 0.0339(11) Uani 1 1 d . . .
H4 H 0.9118 0.6229 -0.0509 0.041 Uiso 1 1 calc R . .
C5 C 0.9810(5) 0.4876(4) 0.0898(3) 0.0331(10) Uani 1 1 d . . .
H5 H 0.9692 0.4788 0.1514 0.040 Uiso 1 1 calc R . .
C6 C 0.5710(4) 0.7714(4) 0.0449(3) 0.0310(10) Uani 1 1 d . . .
C7 C 0.5544(6) 0.8465(5) -0.0015(4) 0.0471(13) Uani 1 1 d . . .
H7 H 0.6245 0.9032 -0.0058 0.057 Uiso 1 1 calc R . .
C8 C 0.4319(8) 0.8387(6) -0.0425(5) 0.0666(19) Uani 1 1 d . . .
H8 H 0.4207 0.8895 -0.0754 0.080 Uiso 1 1 calc R . .
C9 C 0.3298(7) 0.7580(6) -0.0348(5) 0.0641(18) Uani 1 1 d U . .
H9 H 0.2483 0.7529 -0.0624 0.077 Uiso 1 1 calc R . .
C10 C 0.3455(6) 0.6852(5) 0.0125(5) 0.0585(16) Uani 1 1 d . . .
H10 H 0.2739 0.6301 0.0177 0.070 Uiso 1 1 calc R . .
C11 C 0.4646(5) 0.6895(4) 0.0536(4) 0.0443(12) Uani 1 1 d . . .
H11 H 0.4737 0.6385 0.0867 0.053 Uiso 1 1 calc R . .
C12 C 0.8480(5) 0.8223(4) 0.0232(3) 0.0313(9) Uani 1 1 d . . .
C13 C 0.8243(6) 0.7935(4) -0.0757(4) 0.0419(12) Uani 1 1 d . . .
H13 H 0.7408 0.7585 -0.1036 0.050 Uiso 1 1 calc R . .
C14 C 0.9251(7) 0.8171(5) -0.1325(4) 0.0528(15) Uani 1 1 d . . .
H14 H 0.9094 0.7985 -0.1991 0.063 Uiso 1 1 calc R . .
C15 C 1.0475(7) 0.8673(5) -0.0921(5) 0.0564(16) Uani 1 1 d . . .
H15 H 1.1152 0.8812 -0.1315 0.068 Uiso 1 1 calc R . .
C16 C 1.0724(5) 0.8975(5) 0.0050(5) 0.0500(14) Uani 1 1 d . . .
H16 H 1.1563 0.9327 0.0321 0.060 Uiso 1 1 calc R . .
C17 C 0.9717(5) 0.8753(4) 0.0634(4) 0.0382(11) Uani 1 1 d . . .
H17 H 0.9879 0.8964 0.1300 0.046 Uiso 1 1 calc R . .
C18 C 0.8531(4) 0.7560(4) 0.4113(3) 0.0309(10) Uani 1 1 d . . .
C19 C 0.7351(5) 0.6980(5) 0.4292(4) 0.0431(12) Uani 1 1 d . . .
H19 H 0.6655 0.6768 0.3832 0.052 Uiso 1 1 calc R . .
C20 C 0.7186(7) 0.6709(5) 0.5154(4) 0.0543(15) Uani 1 1 d . . .
H20 H 0.6385 0.6301 0.5269 0.065 Uiso 1 1 calc R . .
C21 C 0.8190(7) 0.7036(5) 0.5833(4) 0.0575(16) Uani 1 1 d . . .
H21 H 0.8080 0.6839 0.6408 0.069 Uiso 1 1 calc R . .
C22 C 0.9357(6) 0.7652(6) 0.5682(4) 0.0531(15) Uani 1 1 d . . .
H22 H 1.0033 0.7897 0.6161 0.064 Uiso 1 1 calc R . .
C23 C 0.9540(5) 0.7913(5) 0.4811(3) 0.0420(12) Uani 1 1 d . . .
H23 H 1.0341 0.8325 0.4700 0.050 Uiso 1 1 calc R . .
C24 C 1.0439(5) 0.8407(4) 0.2901(3) 0.0363(11) Uani 1 1 d . . .
C25 C 1.0850(6) 0.9515(5) 0.3352(5) 0.0514(14) Uani 1 1 d . . .
H25 H 1.0254 0.9903 0.3649 0.062 Uiso 1 1 calc R . .
C26 C 1.2139(6) 1.0063(6) 0.3370(6) 0.073(2) Uani 1 1 d . . .
H26 H 1.2418 1.0805 0.3711 0.087 Uiso 1 1 calc R . .
C27 C 1.2991(7) 0.9524(7) 0.2896(6) 0.076(2) Uani 1 1 d . . .
H27 H 1.3849 0.9901 0.2880 0.091 Uiso 1 1 calc R . .
C28 C 1.2598(6) 0.8435(8) 0.2444(5) 0.077(2) Uani 1 1 d . . .
H28 H 1.3192 0.8057 0.2129 0.093 Uiso 1 1 calc R . .
C29 C 1.1320(5) 0.7880(6) 0.2446(4) 0.0526(15) Uani 1 1 d . . .
H29 H 1.1060 0.7129 0.2129 0.063 Uiso 1 1 calc R . .
C30 C 0.6878(4) 1.0565(4) 0.3418(4) 0.0365(11) Uani 1 1 d . . .
C31 C 0.6100(7) 1.2145(6) 0.3321(6) 0.0713(9) Uani 1 1 d . . .
H31A H 0.5460 1.2480 0.3687 0.086 Uiso 1 1 calc R . .
H31B H 0.5669 1.1662 0.2714 0.086 Uiso 1 1 calc R . .
C32 C 0.7162(7) 1.3039(6) 0.3123(6) 0.0713(9) Uani 1 1 d . . .
H32A H 0.7875 1.2732 0.2871 0.107 Uiso 1 1 calc R . .
H32B H 0.7456 1.3611 0.3711 0.107 Uiso 1 1 calc R . .
H32C H 0.6834 1.3344 0.2660 0.107 Uiso 1 1 calc R . .
C33 C 0.6784(7) 1.1933(6) 0.4898(5) 0.0713(9) Uani 1 1 d . . .
H33A H 0.7181 1.2720 0.5055 0.086 Uiso 1 1 calc R . .
H33B H 0.7372 1.1580 0.5148 0.086 Uiso 1 1 calc R . .
C34 C 0.5527(7) 1.1747(6) 0.5359(6) 0.0713(9) Uani 1 1 d . . .
H34A H 0.5205 1.0970 0.5293 0.107 Uiso 1 1 calc R . .
H34B H 0.4908 1.2009 0.5051 0.107 Uiso 1 1 calc R . .
H34C H 0.5659 1.2141 0.6030 0.107 Uiso 1 1 calc R . .
P3 P 0.4119(2) 0.4929(2) 0.25386(13) 0.0859(8) Uani 1 1 d D . .
F1 F 0.3855(9) 0.4604(7) 0.1410(5) 0.070(2) Uiso 0.50 1 d PD A 1
F2 F 0.4310(10) 0.5139(8) 0.3655(6) 0.094(3) Uiso 0.50 1 d PD A 1
F6 F 0.3980(8) 0.3597(6) 0.2505(5) 0.072(2) Uiso 0.50 1 d PD A 1
F5 F 0.2594(9) 0.4555(9) 0.2563(7) 0.111(4) Uiso 0.50 1 d PD A 1
F3 F 0.5588(10) 0.4975(10) 0.2441(8) 0.134(5) Uiso 0.50 1 d PD A 1
F4 F 0.4258(14) 0.6100(9) 0.2598(9) 0.151(6) Uiso 0.50 1 d PD A 1
F1A F 0.4395(11) 0.4512(8) 0.1465(6) 0.096(3) Uiso 0.50 1 d PD A 2
F2A F 0.3797(10) 0.5509(9) 0.3610(6) 0.100(3) Uiso 0.50 1 d PD A 2
F3A F 0.5247(14) 0.4639(12) 0.2911(11) 0.215(9) Uiso 0.50 1 d PD A 2
F4A F 0.5042(8) 0.6112(6) 0.2546(5) 0.0638(19) Uiso 0.50 1 d PD A 2
F5A F 0.2995(13) 0.5479(13) 0.2205(10) 0.196(8) Uiso 0.50 1 d PD A 2
F6A F 0.3120(14) 0.3938(10) 0.2523(9) 0.161(6) Uiso 0.50 1 d PD A 2
O1 O 1.1005(12) 0.5936(10) 0.3399(9) 0.195(5) Uiso 1 1 d . . .
H1 H 1.1052 0.5594 0.2837 0.292 Uiso 1 1 d R . .
C35 C 1.0419(12) 0.5238(11) 0.3890(9) 0.122(4) Uiso 1 1 d . . .
H35A H 1.1048 0.5148 0.4325 0.183 Uiso 1 1 calc R . .
H35B H 1.0029 0.4534 0.3448 0.183 Uiso 1 1 calc R . .
H35C H 0.9758 0.5530 0.4250 0.183 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 0.0243(3) 0.0279(3) 0.0248(3) 0.0030(2) 0.0040(2) 0.0094(2)
S1 0.0406(7) 0.0425(7) 0.0298(6) -0.0026(5) 0.0027(5) 0.0171(6)
S2 0.0461(8) 0.0382(7) 0.0375(6) 0.0067(5) 0.0070(5) 0.0234(6)
P1 0.0246(6) 0.0257(5) 0.0252(5) 0.0049(4) 0.0027(4) 0.0090(4)
P2 0.0267(6) 0.0335(6) 0.0222(5) 0.0033(4) 0.0032(4) 0.0119(5)
N1 0.032(2) 0.038(2) 0.0251(17) 0.0033(15) 0.0011(15) 0.0171(17)
N2 0.065(2) 0.0639(18) 0.078(2) 0.0001(15) 0.0063(16) 0.0250(16)
C1 0.027(2) 0.026(2) 0.030(2) 0.0035(16) 0.0011(17) 0.0111(18)
C2 0.040(3) 0.034(2) 0.027(2) 0.0047(18) 0.0051(18) 0.019(2)
C3 0.023(2) 0.027(2) 0.028(2) 0.0020(16) 0.0034(16) 0.0096(17)
C4 0.049(3) 0.031(2) 0.028(2) 0.0060(18) 0.000(2) 0.024(2)
C5 0.044(3) 0.036(2) 0.022(2) 0.0067(18) 0.0044(18) 0.018(2)
C6 0.029(2) 0.036(2) 0.027(2) 0.0019(18) -0.0022(17) 0.0135(19)
C7 0.048(3) 0.044(3) 0.052(3) 0.014(2) -0.004(2) 0.017(3)
C8 0.081(5) 0.067(4) 0.065(4) 0.020(3) -0.013(4) 0.043(4)
C9 0.052(3) 0.068(3) 0.069(3) 0.005(3) -0.018(3) 0.025(3)
C10 0.032(3) 0.053(3) 0.080(4) 0.001(3) -0.011(3) 0.012(3)
C11 0.035(3) 0.042(3) 0.054(3) 0.007(2) -0.001(2) 0.012(2)
C12 0.035(3) 0.027(2) 0.033(2) 0.0083(17) 0.0056(18) 0.0081(19)
C13 0.053(3) 0.038(3) 0.032(2) 0.006(2) 0.009(2) 0.010(2)
C14 0.067(4) 0.054(3) 0.040(3) 0.014(3) 0.021(3) 0.019(3)
C15 0.062(4) 0.053(3) 0.063(4) 0.027(3) 0.035(3) 0.020(3)
C16 0.034(3) 0.050(3) 0.073(4) 0.025(3) 0.016(3) 0.015(3)
C17 0.038(3) 0.040(3) 0.042(3) 0.015(2) 0.009(2) 0.015(2)
C18 0.031(2) 0.035(2) 0.027(2) 0.0029(18) 0.0018(17) 0.015(2)
C19 0.043(3) 0.050(3) 0.032(2) 0.009(2) 0.007(2) 0.004(2)
C20 0.060(4) 0.058(3) 0.041(3) 0.014(3) 0.015(3) 0.005(3)
C21 0.085(5) 0.057(4) 0.034(3) 0.017(3) 0.015(3) 0.017(3)
C22 0.051(4) 0.078(4) 0.033(3) 0.019(3) -0.003(2) 0.015(3)
C23 0.042(3) 0.050(3) 0.032(2) 0.009(2) 0.002(2) 0.010(2)
C24 0.026(2) 0.052(3) 0.032(2) 0.010(2) 0.0056(18) 0.014(2)
C25 0.037(3) 0.047(3) 0.066(4) 0.009(3) 0.005(3) 0.007(2)
C26 0.034(3) 0.063(4) 0.109(6) 0.013(4) 0.006(3) 0.001(3)
C27 0.033(3) 0.094(6) 0.088(5) 0.021(5) 0.009(3) -0.002(4)
C28 0.030(3) 0.122(7) 0.065(4) -0.004(4) 0.013(3) 0.022(4)
C29 0.032(3) 0.070(4) 0.045(3) -0.009(3) 0.004(2) 0.021(3)
C30 0.021(2) 0.036(2) 0.046(3) 0.001(2) 0.0064(19) 0.0068(19)
C31 0.065(2) 0.0639(18) 0.078(2) 0.0001(15) 0.0063(16) 0.0250(16)
C32 0.065(2) 0.0639(18) 0.078(2) 0.0001(15) 0.0063(16) 0.0250(16)
C33 0.065(2) 0.0639(18) 0.078(2) 0.0001(15) 0.0063(16) 0.0250(16)
C34 0.065(2) 0.0639(18) 0.078(2) 0.0001(15) 0.0063(16) 0.0250(16)
P3 0.0799(14) 0.1053(17) 0.0385(9) 0.0096(10) 0.0030(9) -0.0332(12)

_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 2.1717(14) . ?
Ni1 P2 2.1816(13) . ?
Ni1 S1 2.2037(14) . ?
Ni1 S2 2.2133(14) . ?
S1 C30 1.719(5) . ?
S2 C30 1.727(5) . ?
P1 C12 1.808(5) . ?
P1 C6 1.825(5) . ?
P1 C1 1.840(4) . ?
P2 C24 1.823(5) . ?
P2 C18 1.826(5) . ?
P2 C2 1.829(5) . ?
N1 C3 1.426(5) . ?
N1 C2 1.445(5) . ?
N1 C1 1.459(5) . ?
N2 C30 1.309(8) . ?
N2 C33 1.468(9) . ?
N2 C31 1.476(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.382(6) . ?
C3 C5 1.386(6) . ?
C4 C5 1.377(6) 2_765 ?
C4 H4 0.9400 . ?
C5 C4 1.377(6) 2_765 ?
C5 H5 0.9400 . ?
C6 C7 1.370(7) . ?
C6 C11 1.402(8) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9400 . ?
C8 C9 1.359(11) . ?
C8 H8 0.9400 . ?
C9 C10 1.350(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C17 1.389(7) . ?
C12 C13 1.396(7) . ?
C13 C14 1.389(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.374(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.371(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.400(7) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.379(7) . ?
C18 C23 1.388(7) . ?
C19 C20 1.393(7) . ?
C19 H19 0.9400 . ?
C20 C21 1.368(9) . ?
C20 H20 0.9400 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9400 . ?
C22 C23 1.401(7) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 C29 1.364(7) . ?
C24 C25 1.384(8) . ?
C25 C26 1.397(9) . ?
C25 H25 0.9400 . ?
C26 C27 1.358(10) . ?
C26 H26 0.9400 . ?
C27 C28 1.362(12) . ?
C27 H27 0.9400 . ?
C28 C29 1.393(9) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C31 C32 1.518(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.503(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
P3 F6A 1.470(11) . ?
P3 F4 1.478(11) . ?
P3 F3A 1.487(12) . ?
P3 F3 1.568(10) . ?
P3 F1A 1.568(9) . ?
P3 F2 1.580(8) . ?
P3 F1 1.592(8) . ?
P3 F5 1.595(10) . ?
P3 F2A 1.621(9) . ?
P3 F4A 1.626(7) . ?
P3 F5A 1.665(12) . ?
P3 F6 1.696(8) . ?
O1 C35 1.348(14) . ?
O1 H1 0.8300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?

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 Ni1 P2 95.28(5) . . ?
P1 Ni1 S1 170.69(5) . . ?
P2 Ni1 S1 93.33(5) . . ?
P1 Ni1 S2 92.57(5) . . ?
P2 Ni1 S2 169.47(6) . . ?
S1 Ni1 S2 79.34(6) . . ?
C30 S1 Ni1 85.56(17) . . ?
C30 S2 Ni1 85.06(17) . . ?
C12 P1 C6 107.0(2) . . ?
C12 P1 C1 102.2(2) . . ?
C6 P1 C1 104.1(2) . . ?
C12 P1 Ni1 115.36(16) . . ?
C6 P1 Ni1 112.61(15) . . ?
C1 P1 Ni1 114.40(15) . . ?
C24 P2 C18 106.2(2) . . ?
C24 P2 C2 105.2(2) . . ?
C18 P2 C2 100.1(2) . . ?
C24 P2 Ni1 109.90(17) . . ?
C18 P2 Ni1 116.46(14) . . ?
C2 P2 Ni1 117.75(16) . . ?
C3 N1 C2 119.3(4) . . ?
C3 N1 C1 117.4(3) . . ?
C2 N1 C1 114.5(4) . . ?
C30 N2 C33 121.6(6) . . ?
C30 N2 C31 121.3(6) . . ?
C33 N2 C31 117.0(6) . . ?
N1 C1 P1 108.9(3) . . ?
N1 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 P2 110.4(3) . . ?
N1 C2 H2A 109.6 . . ?
P2 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
P2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C5 117.5(4) . . ?
C4 C3 N1 119.3(4) . . ?
C5 C3 N1 123.2(4) . . ?
C5 C4 C3 121.4(4) 2_765 . ?
C5 C4 H4 119.3 2_765 . ?
C3 C4 H4 119.3 . . ?
C4 C5 C3 121.1(4) 2_765 . ?
C4 C5 H5 119.4 2_765 . ?
C3 C5 H5 119.4 . . ?
C7 C6 C11 119.4(5) . . ?
C7 C6 P1 122.0(4) . . ?
C11 C6 P1 118.5(4) . . ?
C6 C7 C8 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.7(6) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C6 118.8(5) . . ?
C10 C11 H11 120.6 . . ?
C6 C11 H11 120.6 . . ?
C17 C12 C13 119.5(5) . . ?
C17 C12 P1 118.5(4) . . ?
C13 C12 P1 121.6(4) . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 120.3(5) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C23 119.7(5) . . ?
C19 C18 P2 118.2(4) . . ?
C23 C18 P2 122.0(4) . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 119.6(5) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C29 C24 C25 118.0(5) . . ?
C29 C24 P2 124.4(4) . . ?
C25 C24 P2 117.5(4) . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 121.1(6) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
N2 C30 S1 126.1(5) . . ?
N2 C30 S2 124.1(5) . . ?
S1 C30 S2 109.8(3) . . ?
N2 C31 C32 112.5(6) . . ?
N2 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N2 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 110.9(6) . . ?
N2 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F6A P3 F4 140.5(8) . . ?
F6A P3 F3A 99.5(7) . . ?
F4 P3 F3A 116.3(8) . . ?
F6A P3 F3 124.9(7) . . ?
F4 P3 F3 94.6(6) . . ?
F3A P3 F3 35.7(7) . . ?
F6A P3 F1A 94.2(6) . . ?
F4 P3 F1A 99.0(6) . . ?
F3A P3 F1A 94.5(6) . . ?
F3 P3 F1A 69.5(6) . . ?
F6A P3 F2 88.0(6) . . ?
F4 P3 F2 93.8(6) . . ?
F3A P3 F2 62.5(6) . . ?
F3 P3 F2 90.4(5) . . ?
F1A P3 F2 156.9(6) . . ?
F6A P3 F1 86.9(6) . . ?
F4 P3 F1 91.1(5) . . ?
F3A P3 F1 117.0(7) . . ?
F3 P3 F1 91.3(5) . . ?
F1A P3 F1 22.8(4) . . ?
F2 P3 F1 174.6(5) . . ?
F6A P3 F5 40.7(6) . . ?
F4 P3 F5 99.7(6) . . ?
F3A P3 F5 135.7(7) . . ?
F3 P3 F5 165.4(6) . . ?
F1A P3 F5 105.0(6) . . ?
F2 P3 F5 91.6(5) . . ?
F1 P3 F5 85.5(5) . . ?
F6A P3 F2A 90.4(6) . . ?
F4 P3 F2A 73.4(6) . . ?
F3A P3 F2A 91.3(6) . . ?
F3 P3 F2A 113.0(6) . . ?
F1A P3 F2A 172.0(6) . . ?
F2 P3 F2A 29.7(4) . . ?
F1 P3 F2A 151.7(5) . . ?
F5 P3 F2A 74.4(5) . . ?
F6A P3 F4A 171.3(7) . . ?
F4 P3 F4A 30.9(5) . . ?
F3A P3 F4A 88.8(6) . . ?
F3 P3 F4A 63.7(5) . . ?
F1A P3 F4A 87.7(4) . . ?
F2 P3 F4A 93.6(5) . . ?
F1 P3 F4A 91.7(4) . . ?
F5 P3 F4A 130.6(5) . . ?
F2A P3 F4A 86.8(4) . . ?
F6A P3 F5A 89.4(6) . . ?
F4 P3 F5A 53.9(7) . . ?
F3A P3 F5A 170.0(8) . . ?
F3 P3 F5A 139.5(7) . . ?
F1A P3 F5A 89.2(6) . . ?
F2 P3 F5A 113.9(6) . . ?
F1 P3 F5A 67.5(6) . . ?
F5 P3 F5A 51.4(6) . . ?
F2A P3 F5A 84.2(5) . . ?
F4A P3 F5A 82.1(6) . . ?
F6A P3 F6 40.2(6) . . ?
F4 P3 F6 178.2(6) . . ?
F3A P3 F6 62.4(6) . . ?
F3 P3 F6 84.9(5) . . ?
F1A P3 F6 82.4(5) . . ?
F2 P3 F6 84.5(4) . . ?
F1 P3 F6 90.6(4) . . ?
F5 P3 F6 80.9(4) . . ?
F2A P3 F6 105.2(5) . . ?
F4A P3 F6 148.5(4) . . ?
F5A P3 F6 127.4(6) . . ?
C35 O1 H1 109.8 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Ni1 S1 C30 -32.9(4) . . . . ?
P2 Ni1 S1 C30 169.45(17) . . . . ?
S2 Ni1 S1 C30 -2.93(17) . . . . ?
P1 Ni1 S2 C30 178.29(17) . . . . ?
P2 Ni1 S2 C30 -43.5(3) . . . . ?
S1 Ni1 S2 C30 2.92(17) . . . . ?
P2 Ni1 P1 C12 -88.65(17) . . . . ?
S1 Ni1 P1 C12 113.7(4) . . . . ?
S2 Ni1 P1 C12 84.33(17) . . . . ?
P2 Ni1 P1 C6 148.09(18) . . . . ?
S1 Ni1 P1 C6 -9.5(4) . . . . ?
S2 Ni1 P1 C6 -38.94(18) . . . . ?
P2 Ni1 P1 C1 29.46(17) . . . . ?
S1 Ni1 P1 C1 -128.2(4) . . . . ?
S2 Ni1 P1 C1 -157.56(17) . . . . ?
P1 Ni1 P2 C24 95.18(17) . . . . ?
S1 Ni1 P2 C24 -88.35(17) . . . . ?
S2 Ni1 P2 C24 -42.9(3) . . . . ?
P1 Ni1 P2 C18 -144.00(18) . . . . ?
S1 Ni1 P2 C18 32.46(18) . . . . ?
S2 Ni1 P2 C18 77.9(3) . . . . ?
P1 Ni1 P2 C2 -25.18(19) . . . . ?
S1 Ni1 P2 C2 151.29(19) . . . . ?
S2 Ni1 P2 C2 -163.2(3) . . . . ?
C3 N1 C1 P1 -127.8(4) . . . . ?
C2 N1 C1 P1 85.0(4) . . . . ?
C12 P1 C1 N1 68.3(3) . . . . ?
C6 P1 C1 N1 179.6(3) . . . . ?
Ni1 P1 C1 N1 -57.0(3) . . . . ?
C3 N1 C2 P2 135.2(4) . . . . ?
C1 N1 C2 P2 -78.2(4) . . . . ?
C24 P2 C2 N1 -76.6(4) . . . . ?
C18 P2 C2 N1 173.4(3) . . . . ?
Ni1 P2 C2 N1 46.2(4) . . . . ?
C2 N1 C3 C4 -165.9(4) . . . . ?
C1 N1 C3 C4 48.5(6) . . . . ?
C2 N1 C3 C5 11.9(7) . . . . ?
C1 N1 C3 C5 -133.7(5) . . . . ?
C5 C3 C4 C5 1.0(8) . . . 2_765 ?
N1 C3 C4 C5 178.9(4) . . . 2_765 ?
C4 C3 C5 C4 -1.0(8) . . . 2_765 ?
N1 C3 C5 C4 -178.8(5) . . . 2_765 ?
C12 P1 C6 C7 -36.6(5) . . . . ?
C1 P1 C6 C7 -144.3(4) . . . . ?
Ni1 P1 C6 C7 91.2(4) . . . . ?
C12 P1 C6 C11 145.6(4) . . . . ?
C1 P1 C6 C11 37.9(4) . . . . ?
Ni1 P1 C6 C11 -86.6(4) . . . . ?
C11 C6 C7 C8 -2.1(8) . . . . ?
P1 C6 C7 C8 -179.9(5) . . . . ?
C6 C7 C8 C9 1.2(10) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
C9 C10 C11 C6 -0.5(9) . . . . ?
C7 C6 C11 C10 1.8(8) . . . . ?
P1 C6 C11 C10 179.6(4) . . . . ?
C6 P1 C12 C17 154.3(4) . . . . ?
C1 P1 C12 C17 -96.6(4) . . . . ?
Ni1 P1 C12 C17 28.1(4) . . . . ?
C6 P1 C12 C13 -33.7(4) . . . . ?
C1 P1 C12 C13 75.4(4) . . . . ?
Ni1 P1 C12 C13 -159.8(3) . . . . ?
C17 C12 C13 C14 0.8(7) . . . . ?
P1 C12 C13 C14 -171.1(4) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C13 C12 C17 C16 -1.5(7) . . . . ?
P1 C12 C17 C16 170.8(4) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
C24 P2 C18 C19 -173.6(4) . . . . ?
C2 P2 C18 C19 -64.4(4) . . . . ?
Ni1 P2 C18 C19 63.7(4) . . . . ?
C24 P2 C18 C23 2.4(5) . . . . ?
C2 P2 C18 C23 111.6(4) . . . . ?
Ni1 P2 C18 C23 -120.4(4) . . . . ?
C23 C18 C19 C20 -2.8(8) . . . . ?
P2 C18 C19 C20 173.3(4) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C19 C20 C21 C22 1.3(10) . . . . ?
C20 C21 C22 C23 -2.4(10) . . . . ?
C19 C18 C23 C22 1.7(8) . . . . ?
P2 C18 C23 C22 -174.2(4) . . . . ?
C21 C22 C23 C18 0.9(9) . . . . ?
C18 P2 C24 C29 104.8(5) . . . . ?
C2 P2 C24 C29 -0.7(5) . . . . ?
Ni1 P2 C24 C29 -128.4(5) . . . . ?
C18 P2 C24 C25 -77.3(5) . . . . ?
C2 P2 C24 C25 177.1(4) . . . . ?
Ni1 P2 C24 C25 49.5(5) . . . . ?
C29 C24 C25 C26 -2.5(9) . . . . ?
P2 C24 C25 C26 179.5(6) . . . . ?
C24 C25 C26 C27 3.8(12) . . . . ?
C25 C26 C27 C28 -3.3(13) . . . . ?
C26 C27 C28 C29 1.6(13) . . . . ?
C25 C24 C29 C28 0.8(9) . . . . ?
P2 C24 C29 C28 178.6(5) . . . . ?
C27 C28 C29 C24 -0.3(12) . . . . ?
C33 N2 C30 S1 -1.8(9) . . . . ?
C31 N2 C30 S1 175.5(5) . . . . ?
C33 N2 C30 S2 176.8(5) . . . . ?
C31 N2 C30 S2 -5.9(9) . . . . ?
Ni1 S1 C30 N2 -177.3(5) . . . . ?
Ni1 S1 C30 S2 3.9(2) . . . . ?
Ni1 S2 C30 N2 177.3(5) . . . . ?
Ni1 S2 C30 S1 -3.9(2) . . . . ?
C30 N2 C31 C32 -94.6(8) . . . . ?
C33 N2 C31 C32 82.8(8) . . . . ?
C30 N2 C33 C34 -103.8(8) . . . . ?
C31 N2 C33 C34 78.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.146

#===END
_database_code_depnum_ccdc_archive 'CCDC 954837'