# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       'aragoni@unica.it   '
_publ_contact_author_name        'Maria Carla Aragoni'
_publ_author_name                'Maria Carla Aragoni'

data_slh0426/152a
_database_code_depnum_ccdc_archive 'CCDC 869711'
#TrackingRef '- Compound 1.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
slh0426/152a
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 Br6 N8 Ni'
_chemical_formula_weight         1158.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P-42(1)c

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

_cell_length_a                   17.36880(10)
_cell_length_b                   17.36880(10)
_cell_length_c                   13.8272(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4171.32(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    167710
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
The here reported values of Tmin and Tmax are based on
the cell dimensions only and were generated with the size command
in SHELX. Sadabs reports the ratio of minimum to maximum
apparent transmission as 0.887113
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76045
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4788
_reflns_number_gt                4001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SEHLXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The structure was refined as a racemic twin. The absolute configuration
cannot be determined reliably.
There are solvent accessible voids in the structure, but no solvent could
be located within these.

;

_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^)+(0.0313P)^2^+26.0238P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.157(19)
_refine_ls_number_reflns         4788
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
C1 C 0.6253(4) 1.1589(4) 0.0953(5) 0.0214(14) Uani 1 1 d . . .
C2 C 0.5653(4) 1.2042(4) 0.0527(5) 0.0237(15) Uani 1 1 d . . .
C3 C 0.4798(4) 1.1306(4) 0.1383(5) 0.0214(14) Uani 1 1 d . . .
C4 C 0.7084(4) 1.1740(5) 0.0866(5) 0.0287(17) Uani 1 1 d . . .
C5 C 0.7583(4) 1.1117(5) 0.0717(5) 0.0341(19) Uani 1 1 d . . .
H5 H 0.7383 1.0609 0.0666 0.041 Uiso 1 1 calc R . .
C6 C 0.8371(5) 1.1244(7) 0.0642(6) 0.048(2) Uani 1 1 d . . .
H6 H 0.8709 1.0823 0.0532 0.057 Uiso 1 1 calc R . .
C7 C 0.8666(5) 1.1984(7) 0.0729(6) 0.051(3) Uani 1 1 d . . .
H7 H 0.9204 1.2069 0.0665 0.061 Uiso 1 1 calc R . .
C8 C 0.8184(5) 1.2591(7) 0.0906(6) 0.052(3) Uani 1 1 d . . .
H8 H 0.8395 1.3091 0.0994 0.062 Uiso 1 1 calc R . .
C9 C 0.7383(5) 1.2486(5) 0.0958(5) 0.0338(18) Uani 1 1 d . . .
H9 H 0.7050 1.2914 0.1054 0.041 Uiso 1 1 calc R . .
C10 C 0.5751(4) 1.2646(4) -0.0222(5) 0.0233(14) Uani 1 1 d . . .
C11 C 0.5262(5) 1.3260(4) -0.0225(5) 0.0297(17) Uani 1 1 d . . .
H11 H 0.4885 1.3313 0.0268 0.036 Uiso 1 1 calc R . .
C12 C 0.5319(5) 1.3822(4) -0.0974(7) 0.041(2) Uani 1 1 d . . .
H12 H 0.4993 1.4261 -0.0976 0.049 Uiso 1 1 calc R . .
C13 C 0.5860(5) 1.3718(5) -0.1700(6) 0.040(2) Uani 1 1 d . . .
H13 H 0.5900 1.4086 -0.2206 0.048 Uiso 1 1 calc R . .
C14 C 0.6339(5) 1.3088(5) -0.1698(6) 0.0367(18) Uani 1 1 d . . .
H14 H 0.6696 1.3018 -0.2211 0.044 Uiso 1 1 calc R . .
C15 C 0.6306(4) 1.2554(4) -0.0953(5) 0.0283(16) Uani 1 1 d . . .
H15 H 0.6653 1.2132 -0.0938 0.034 Uiso 1 1 calc R . .
C16 C 0.4026(4) 1.1154(4) 0.1761(5) 0.0219(14) Uani 1 1 d . . .
C17 C 0.3377(4) 1.1546(5) 0.1432(6) 0.0306(17) Uani 1 1 d . . .
H17 H 0.3424 1.1942 0.0962 0.037 Uiso 1 1 calc R . .
C18 C 0.2666(5) 1.1351(5) 0.1800(7) 0.0391(19) Uani 1 1 d . . .
H18 H 0.2214 1.1611 0.1591 0.047 Uiso 1 1 calc R . .
C19 C 0.2626(4) 1.0773(4) 0.2476(6) 0.0338(17) Uani 1 1 d . . .
H19 H 0.2142 1.0626 0.2738 0.041 Uiso 1 1 calc R . .
C20 C 0.3290(4) 1.0407(4) 0.2774(5) 0.0301(16) Uani 1 1 d . . .
H20 H 0.3254 1.0009 0.3243 0.036 Uiso 1 1 calc R . .
N1 N 0.5345(3) 1.0825(3) 0.1673(4) 0.0209(11) Uani 1 1 d . . .
N2 N 0.6083(3) 1.0981(3) 0.1489(4) 0.0219(12) Uani 1 1 d . . .
N3 N 0.4916(3) 1.1904(3) 0.0779(4) 0.0225(12) Uani 1 1 d . . .
N4 N 0.3985(3) 1.0595(3) 0.2422(4) 0.0213(11) Uani 1 1 d . . .
Ni1 Ni 0.5000 1.0000 0.26337(8) 0.0201(2) Uani 1 2 d S . .
Br1 Br 0.46126(5) 0.90921(5) 0.40253(6) 0.03205(18) Uani 1 1 d . . .
Br2 Br 0.44512(4) 0.76868(5) 0.32584(6) 0.03343(18) Uani 1 1 d . . .
Br3 Br 0.43509(5) 0.64027(6) 0.25528(9) 0.0552(3) Uani 1 1 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
C1 0.019(3) 0.032(4) 0.013(3) -0.009(3) 0.001(3) -0.005(3)
C2 0.032(4) 0.022(3) 0.017(3) -0.004(3) 0.005(3) -0.003(3)
C3 0.022(4) 0.029(4) 0.013(3) -0.003(3) 0.000(3) -0.007(3)
C4 0.020(3) 0.052(5) 0.014(3) 0.005(3) 0.004(3) -0.008(3)
C5 0.026(4) 0.056(5) 0.020(4) 0.001(3) 0.001(3) -0.001(4)
C6 0.024(4) 0.084(7) 0.035(4) -0.008(5) -0.002(3) 0.006(5)
C7 0.022(4) 0.101(8) 0.029(5) 0.001(5) 0.003(3) -0.013(5)
C8 0.047(5) 0.088(7) 0.020(4) 0.008(5) 0.002(4) -0.030(5)
C9 0.033(4) 0.048(5) 0.021(3) 0.000(4) 0.003(3) -0.014(3)
C10 0.032(4) 0.021(3) 0.017(3) 0.001(3) -0.004(3) -0.011(3)
C11 0.037(4) 0.027(4) 0.025(4) -0.004(3) -0.003(3) -0.011(3)
C12 0.061(6) 0.019(4) 0.043(5) 0.000(4) -0.016(5) -0.005(4)
C13 0.061(5) 0.034(4) 0.025(4) 0.006(4) -0.003(4) -0.018(4)
C14 0.050(5) 0.041(5) 0.019(4) -0.001(3) 0.005(4) -0.020(4)
C15 0.039(4) 0.028(4) 0.018(3) 0.003(3) 0.000(3) -0.013(3)
C16 0.023(3) 0.021(3) 0.021(3) 0.002(3) 0.004(3) -0.005(3)
C17 0.024(4) 0.029(4) 0.038(4) 0.003(3) 0.008(3) 0.001(3)
C18 0.027(4) 0.048(5) 0.043(5) 0.005(4) 0.003(4) 0.001(4)
C19 0.028(4) 0.035(4) 0.039(4) 0.001(4) 0.008(4) -0.001(3)
C20 0.034(4) 0.033(4) 0.023(3) 0.002(3) 0.010(3) -0.002(3)
N1 0.023(3) 0.026(3) 0.013(2) -0.003(2) 0.001(2) -0.001(2)
N2 0.019(3) 0.029(3) 0.018(3) -0.001(2) 0.003(2) 0.000(2)
N3 0.025(3) 0.025(3) 0.017(3) 0.000(2) -0.003(2) 0.001(2)
N4 0.020(3) 0.023(3) 0.020(3) -0.009(2) 0.001(2) 0.001(2)
Ni1 0.0211(6) 0.0229(6) 0.0163(5) 0.000 0.000 -0.0014(5)
Br1 0.0393(4) 0.0362(4) 0.0207(3) 0.0055(3) 0.0029(3) -0.0055(3)
Br2 0.0267(4) 0.0439(4) 0.0297(4) 0.0080(3) 0.0014(3) 0.0008(3)
Br3 0.0337(5) 0.0575(6) 0.0744(7) -0.0134(6) 0.0102(5) -0.0018(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
C1 N2 1.324(9) . ?
C1 C2 1.433(10) . ?
C1 C4 1.472(9) . ?
C2 N3 1.347(9) . ?
C2 C10 1.483(9) . ?
C3 N1 1.327(9) . ?
C3 N3 1.348(9) . ?
C3 C16 1.463(9) . ?
C4 C5 1.401(11) . ?
C4 C9 1.403(11) . ?
C5 C6 1.391(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(12) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.364(10) . ?
C10 C15 1.405(10) . ?
C15 C14 1.387(11) . ?
C15 H15 0.9500 . ?
C14 C13 1.374(12) . ?
C14 H14 0.9500 . ?
C13 C12 1.386(13) . ?
C13 H13 0.9500 . ?
C12 C11 1.427(11) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C16 N4 1.335(9) . ?
C16 C17 1.394(10) . ?
C17 C18 1.378(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9500 . ?
C20 N4 1.342(9) . ?
C20 H20 0.9500 . ?
N1 N2 1.335(8) . ?
N1 Ni1 2.045(6) . ?
N4 Ni1 2.065(5) . ?
Ni1 N1 2.045(6) 2_675 ?
Ni1 N4 2.065(5) 2_675 ?
Ni1 Br1 2.5771(11) 2_675 ?
Ni1 Br1 2.5771(11) . ?
Br1 Br2 2.6761(12) . ?
Br2 Br3 2.4405(13) . ?

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
N2 C1 C2 120.5(6) . . ?
N2 C1 C4 113.9(6) . . ?
C2 C1 C4 125.6(6) . . ?
N3 C2 C1 119.1(6) . . ?
N3 C2 C10 114.6(6) . . ?
C1 C2 C10 126.3(6) . . ?
N1 C3 N3 124.3(6) . . ?
N1 C3 C16 115.7(6) . . ?
N3 C3 C16 120.0(6) . . ?
C5 C4 C9 119.9(7) . . ?
C5 C4 C1 118.8(7) . . ?
C9 C4 C1 121.3(7) . . ?
C6 C5 C4 119.8(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.0(10) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 118.8(9) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C15 120.8(7) . . ?
C11 C10 C2 118.9(7) . . ?
C15 C10 C2 120.1(7) . . ?
C14 C15 C10 119.2(8) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C13 C14 C15 120.6(8) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C12 C11 118.9(8) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N4 C16 C17 122.4(6) . . ?
N4 C16 C3 115.2(6) . . ?
C17 C16 C3 122.4(6) . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 118.4(8) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 122.1(7) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C3 N1 N2 120.2(6) . . ?
C3 N1 Ni1 115.3(4) . . ?
N2 N1 Ni1 123.1(4) . . ?
C1 N2 N1 118.8(6) . . ?
C2 N3 C3 116.2(6) . . ?
C16 N4 C20 118.3(6) . . ?
C16 N4 Ni1 114.5(4) . . ?
C20 N4 Ni1 126.5(5) . . ?
N1 Ni1 N1 98.9(3) 2_675 . ?
N1 Ni1 N4 78.9(2) 2_675 2_675 ?
N1 Ni1 N4 90.5(2) . 2_675 ?
N1 Ni1 N4 90.5(2) 2_675 . ?
N1 Ni1 N4 78.9(2) . . ?
N4 Ni1 N4 163.7(3) 2_675 . ?
N1 Ni1 Br1 172.24(16) 2_675 2_675 ?
N1 Ni1 Br1 88.85(15) . 2_675 ?
N4 Ni1 Br1 100.91(16) 2_675 2_675 ?
N4 Ni1 Br1 91.32(15) . 2_675 ?
N1 Ni1 Br1 88.85(15) 2_675 . ?
N1 Ni1 Br1 172.24(16) . . ?
N4 Ni1 Br1 91.32(15) 2_675 . ?
N4 Ni1 Br1 100.91(16) . . ?
Br1 Ni1 Br1 83.40(5) 2_675 . ?
Ni1 Br1 Br2 106.84(4) . . ?
Br3 Br2 Br1 178.07(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.135

# Attachment '- Compound 1(S).txt'

data_slh0421
_database_code_depnum_ccdc_archive 'CCDC 869712'
#TrackingRef '- Compound 1(S).txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N8 Ni O4 P2 S4'
_chemical_formula_weight         1145.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.2767(11)
_cell_length_b                   10.467(2)
_cell_length_c                   15.0969(13)
_cell_angle_alpha                79.283(13)
_cell_angle_beta                 84.701(8)
_cell_angle_gamma                65.476(16)
_cell_volume                     1310.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5860
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       lath
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26207
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5955
_reflns_number_gt                4790
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+1.1455P] 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       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5955
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C 0.6495(3) 0.9751(2) 0.57205(17) 0.0281(5) Uani 1 1 d . . .
H1A H 0.6405 0.9925 0.5063 0.042 Uiso 1 1 calc R . .
H1B H 0.7083 1.0258 0.5889 0.042 Uiso 1 1 calc R . .
H1C H 0.5433 1.0094 0.5998 0.042 Uiso 1 1 calc R . .
C2 C 0.7992(3) 0.5663(2) 0.68195(14) 0.0187(4) Uani 1 1 d . . .
C3 C 0.7848(3) 0.5198(2) 0.77386(15) 0.0227(5) Uani 1 1 d . . .
H3 H 0.6902 0.5686 0.8056 0.027 Uiso 1 1 calc R . .
C4 C 0.9058(3) 0.4041(3) 0.81914(16) 0.0271(5) Uani 1 1 d . . .
H4 H 0.8937 0.3733 0.8816 0.032 Uiso 1 1 calc R . .
C5 C 1.0458(3) 0.3323(2) 0.77359(17) 0.0259(5) Uani 1 1 d . . .
C6 C 1.0650(3) 0.3792(3) 0.68288(16) 0.0254(5) Uani 1 1 d . . .
H6 H 1.1617 0.3327 0.6521 0.030 Uiso 1 1 calc R . .
C7 C 0.9414(3) 0.4951(2) 0.63747(16) 0.0229(5) Uani 1 1 d . . .
H7 H 0.9539 0.5263 0.5751 0.028 Uiso 1 1 calc R . .
C8 C 1.3062(3) 0.1444(3) 0.7817(2) 0.0462(8) Uani 1 1 d . . .
H8A H 1.2898 0.1086 0.7297 0.069 Uiso 1 1 calc R . .
H8B H 1.3751 0.0646 0.8248 0.069 Uiso 1 1 calc R . .
H8C H 1.3561 0.2113 0.7616 0.069 Uiso 1 1 calc R . .
C9 C 0.7172(3) 0.4525(2) 0.23733(14) 0.0174(4) Uani 1 1 d . . .
C10 C 0.8526(3) 0.3215(2) 0.25821(15) 0.0203(5) Uani 1 1 d . . .
C11 C 0.7858(3) 0.3318(2) 0.40644(14) 0.0187(5) Uani 1 1 d . . .
C12 C 0.6723(3) 0.5360(2) 0.14560(15) 0.0216(5) Uani 1 1 d . . .
C13 C 0.7854(3) 0.5525(3) 0.08129(15) 0.0254(5) Uani 1 1 d . . .
H13 H 0.8947 0.5084 0.0957 0.030 Uiso 1 1 calc R . .
C14 C 0.7382(3) 0.6329(3) -0.00320(17) 0.0318(6) Uani 1 1 d . . .
H14 H 0.8152 0.6443 -0.0462 0.038 Uiso 1 1 calc R . .
C15 C 0.5786(3) 0.6969(3) -0.02531(17) 0.0344(6) Uani 1 1 d . . .
H15 H 0.5468 0.7504 -0.0836 0.041 Uiso 1 1 calc R . .
C16 C 0.4670(3) 0.6822(3) 0.03788(16) 0.0313(6) Uani 1 1 d . . .
H16 H 0.3579 0.7270 0.0232 0.038 Uiso 1 1 calc R . .
C17 C 0.5128(3) 0.6023(3) 0.12297(16) 0.0273(5) Uani 1 1 d . . .
H17 H 0.4347 0.5929 0.1659 0.033 Uiso 1 1 calc R . .
C18 C 0.9569(3) 0.2359(2) 0.19122(15) 0.0214(5) Uani 1 1 d . . .
C19 C 1.1192(3) 0.1651(2) 0.20642(15) 0.0236(5) Uani 1 1 d . . .
H19 H 1.1623 0.1736 0.2586 0.028 Uiso 1 1 calc R . .
C20 C 1.2181(3) 0.0820(3) 0.14510(17) 0.0317(6) Uani 1 1 d . . .
H20 H 1.3286 0.0335 0.1558 0.038 Uiso 1 1 calc R . .
C21 C 1.1566(3) 0.0695(3) 0.06876(17) 0.0345(6) Uani 1 1 d . . .
H21 H 1.2247 0.0142 0.0264 0.041 Uiso 1 1 calc R . .
C22 C 0.9945(3) 0.1384(3) 0.05427(17) 0.0340(6) Uani 1 1 d . . .
H22 H 0.9519 0.1288 0.0022 0.041 Uiso 1 1 calc R . .
C23 C 0.8946(3) 0.2208(3) 0.11484(16) 0.0288(5) Uani 1 1 d . . .
H23 H 0.7838 0.2670 0.1046 0.035 Uiso 1 1 calc R . .
C24 C 0.2732(3) 0.7193(2) 0.35091(15) 0.0203(5) Uani 1 1 d . . .
H24 H 0.3551 0.6786 0.3089 0.024 Uiso 1 1 calc R . .
C25 C 0.1333(3) 0.8305(2) 0.31840(15) 0.0227(5) Uani 1 1 d . . .
H25 H 0.1209 0.8645 0.2555 0.027 Uiso 1 1 calc R . .
C26 C 0.0122(3) 0.8915(2) 0.37818(16) 0.0238(5) Uani 1 1 d . . .
H26 H -0.0845 0.9673 0.3573 0.029 Uiso 1 1 calc R . .
C27 C 0.0363(3) 0.8384(2) 0.46988(15) 0.0223(5) Uani 1 1 d . . .
H27 H -0.0441 0.8774 0.5130 0.027 Uiso 1 1 calc R . .
C28 C 0.1790(3) 0.7280(2) 0.49704(14) 0.0178(4) Uani 1 1 d . . .
N1 N 0.6481(2) 0.4449(2) 0.38838(12) 0.0194(4) Uani 1 1 d . . .
N2 N 0.6186(2) 0.5094(2) 0.30299(12) 0.0207(4) Uani 1 1 d . . .
N3 N 0.8893(2) 0.2664(2) 0.34455(12) 0.0203(4) Uani 1 1 d . . .
N4 N 0.2978(2) 0.66684(19) 0.43895(12) 0.0174(4) Uani 1 1 d . . .
O1 O 0.73241(18) 0.82447(16) 0.60318(11) 0.0222(3) Uani 1 1 d . . .
O2 O 1.1563(2) 0.21586(19) 0.82442(13) 0.0373(4) Uani 1 1 d . . .
P1 P 0.64142(7) 0.71938(6) 0.62168(4) 0.01816(14) Uani 1 1 d . . .
S1 S 0.61510(7) 0.67832(6) 0.50011(4) 0.02037(14) Uani 1 1 d . . .
S2 S 0.45050(7) 0.79482(6) 0.69798(4) 0.02331(14) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.01547(11) Uani 1 2 d S . .

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
C1 0.0288(13) 0.0196(12) 0.0367(14) -0.0013(10) -0.0050(11) -0.0110(11)
C2 0.0209(11) 0.0186(11) 0.0208(11) -0.0061(9) -0.0021(9) -0.0108(9)
C3 0.0235(12) 0.0238(12) 0.0217(11) -0.0077(9) 0.0034(9) -0.0096(10)
C4 0.0331(14) 0.0263(13) 0.0209(12) -0.0034(10) -0.0021(10) -0.0111(11)
C5 0.0258(13) 0.0179(12) 0.0343(13) -0.0069(10) -0.0085(10) -0.0063(10)
C6 0.0218(12) 0.0249(13) 0.0323(13) -0.0130(10) 0.0016(10) -0.0092(10)
C7 0.0241(12) 0.0262(12) 0.0234(11) -0.0088(10) 0.0027(9) -0.0137(10)
C8 0.0338(16) 0.0300(15) 0.063(2) -0.0099(14) -0.0105(14) 0.0019(13)
C9 0.0174(11) 0.0207(11) 0.0176(10) -0.0059(9) 0.0011(8) -0.0103(9)
C10 0.0214(11) 0.0222(12) 0.0209(11) -0.0045(9) -0.0010(9) -0.0119(10)
C11 0.0191(11) 0.0204(11) 0.0205(11) -0.0067(9) 0.0017(9) -0.0108(9)
C12 0.0257(12) 0.0203(12) 0.0203(11) -0.0059(9) -0.0002(9) -0.0096(10)
C13 0.0269(13) 0.0266(13) 0.0244(12) -0.0077(10) 0.0038(10) -0.0119(11)
C14 0.0389(15) 0.0286(14) 0.0274(13) -0.0086(11) 0.0076(11) -0.0133(12)
C15 0.0491(17) 0.0285(14) 0.0194(12) -0.0030(10) -0.0025(11) -0.0097(13)
C16 0.0289(13) 0.0355(15) 0.0231(12) -0.0065(11) -0.0065(10) -0.0049(12)
C17 0.0273(13) 0.0313(13) 0.0235(12) -0.0088(10) 0.0010(10) -0.0107(11)
C18 0.0230(12) 0.0205(12) 0.0207(11) -0.0038(9) 0.0009(9) -0.0090(10)
C19 0.0244(12) 0.0246(12) 0.0210(11) -0.0049(9) 0.0009(9) -0.0090(10)
C20 0.0254(13) 0.0288(14) 0.0352(14) -0.0051(11) 0.0054(11) -0.0067(11)
C21 0.0407(16) 0.0277(14) 0.0293(13) -0.0111(11) 0.0099(12) -0.0077(12)
C22 0.0437(16) 0.0290(14) 0.0259(13) -0.0102(11) -0.0050(12) -0.0082(12)
C23 0.0312(14) 0.0282(13) 0.0270(12) -0.0067(10) -0.0075(11) -0.0099(11)
C24 0.0225(11) 0.0220(12) 0.0184(11) -0.0047(9) 0.0006(9) -0.0106(10)
C25 0.0296(13) 0.0219(12) 0.0190(11) -0.0002(9) -0.0051(10) -0.0131(10)
C26 0.0231(12) 0.0191(11) 0.0279(12) -0.0020(9) -0.0064(10) -0.0069(10)
C27 0.0211(12) 0.0229(12) 0.0243(11) -0.0080(9) 0.0010(9) -0.0088(10)
C28 0.0219(11) 0.0186(11) 0.0168(10) -0.0046(8) -0.0010(9) -0.0112(9)
N1 0.0217(10) 0.0206(10) 0.0192(9) -0.0046(8) 0.0009(8) -0.0115(8)
N2 0.0235(10) 0.0237(10) 0.0176(9) -0.0047(8) -0.0006(8) -0.0116(8)
N3 0.0212(10) 0.0220(10) 0.0200(9) -0.0061(8) 0.0007(8) -0.0102(8)
N4 0.0195(9) 0.0178(9) 0.0177(9) -0.0054(7) -0.0004(7) -0.0094(8)
O1 0.0222(8) 0.0199(8) 0.0289(8) -0.0044(7) -0.0027(7) -0.0123(7)
O2 0.0340(10) 0.0261(10) 0.0422(11) -0.0054(8) -0.0106(9) -0.0007(8)
P1 0.0192(3) 0.0188(3) 0.0196(3) -0.0054(2) -0.0001(2) -0.0100(2)
S1 0.0250(3) 0.0229(3) 0.0177(3) -0.0042(2) -0.0009(2) -0.0138(2)
S2 0.0203(3) 0.0244(3) 0.0270(3) -0.0100(2) 0.0034(2) -0.0093(2)
Ni1 0.0160(2) 0.0171(2) 0.01349(19) -0.00364(15) 0.00010(15) -0.00651(16)

_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
C1 O1 1.443(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.396(3) . ?
C2 C7 1.397(3) . ?
C2 P1 1.815(2) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 O2 1.373(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O2 1.435(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.332(3) . ?
C9 C10 1.429(3) . ?
C9 C12 1.486(3) . ?
C10 N3 1.337(3) . ?
C10 C18 1.482(3) . ?
C11 N3 1.338(3) . ?
C11 N1 1.340(3) . ?
C11 C28 1.484(3) 2_666 ?
C12 C17 1.393(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.394(3) . ?
C18 C23 1.398(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N4 1.342(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 N4 1.355(3) . ?
C28 C11 1.484(3) 2_666 ?
N1 N2 1.335(3) . ?
N1 Ni1 2.0823(18) . ?
N4 Ni1 2.1022(19) . ?
O1 P1 1.6166(16) . ?
P1 S2 1.9717(9) . ?
P1 S1 2.0189(8) . ?
S1 Ni1 2.5061(7) . ?
Ni1 N1 2.0823(18) 2_666 ?
Ni1 N4 2.1022(19) 2_666 ?
Ni1 S1 2.5061(7) 2_666 ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.3(2) . . ?
C3 C2 P1 121.40(17) . . ?
C7 C2 P1 120.25(17) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O2 C5 C6 124.7(2) . . ?
O2 C5 C4 115.3(2) . . ?
C6 C5 C4 120.0(2) . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 120.0(2) . . ?
N2 C9 C12 114.4(2) . . ?
C10 C9 C12 125.54(19) . . ?
N3 C10 C9 119.1(2) . . ?
N3 C10 C18 115.5(2) . . ?
C9 C10 C18 125.3(2) . . ?
N3 C11 N1 125.2(2) . . ?
N3 C11 C28 118.2(2) . 2_666 ?
N1 C11 C28 116.61(19) . 2_666 ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C9 119.1(2) . . ?
C13 C12 C9 122.1(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 119.5(2) . . ?
C19 C18 C10 119.3(2) . . ?
C23 C18 C10 121.2(2) . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C18 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
N4 C24 C25 122.9(2) . . ?
N4 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
N4 C28 C27 123.5(2) . . ?
N4 C28 C11 114.68(19) . 2_666 ?
C27 C28 C11 121.9(2) . 2_666 ?
N2 N1 C11 118.35(18) . . ?
N2 N1 Ni1 126.75(15) . . ?
C11 N1 Ni1 114.90(14) . . ?
C9 N2 N1 119.81(19) . . ?
C10 N3 C11 116.6(2) . . ?
C24 N4 C28 117.03(19) . . ?
C24 N4 Ni1 128.15(15) . . ?
C28 N4 Ni1 114.83(14) . . ?
C1 O1 P1 121.60(14) . . ?
C5 O2 C8 117.1(2) . . ?
O1 P1 C2 97.28(9) . . ?
O1 P1 S2 111.15(7) . . ?
C2 P1 S2 112.24(8) . . ?
O1 P1 S1 106.34(6) . . ?
C2 P1 S1 109.64(8) . . ?
S2 P1 S1 118.06(4) . . ?
P1 S1 Ni1 116.58(3) . . ?
N1 Ni1 N1 180.0 . 2_666 ?
N1 Ni1 N4 101.33(7) . . ?
N1 Ni1 N4 78.67(7) 2_666 . ?
N1 Ni1 N4 78.67(7) . 2_666 ?
N1 Ni1 N4 101.33(7) 2_666 2_666 ?
N4 Ni1 N4 180.00(9) . 2_666 ?
N1 Ni1 S1 85.10(5) . . ?
N1 Ni1 S1 94.90(5) 2_666 . ?
N4 Ni1 S1 88.20(5) . . ?
N4 Ni1 S1 91.80(5) 2_666 . ?
N1 Ni1 S1 94.90(5) . 2_666 ?
N1 Ni1 S1 85.10(5) 2_666 2_666 ?
N4 Ni1 S1 91.80(5) . 2_666 ?
N4 Ni1 S1 88.20(5) 2_666 2_666 ?
S1 Ni1 S1 180.0 . 2_666 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.071