 
data_2006cgl0739
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H33 N3 Ni O5 P2 S4'
_chemical_formula_weight          740.46
 
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                    8.8804(2)
_cell_length_b                    14.1275(4)
_cell_length_c                    14.1255(3)
_cell_angle_alpha                 91.749(2)
_cell_angle_beta                  107.376(2)
_cell_angle_gamma                 107.3820(10)
_cell_volume                      1600.04(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5252
_cell_measurement_theta_min       1.02
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        slab
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.537
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              768
_exptl_absorpt_coefficient_mu     1.010
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8009
_exptl_absorpt_correction_T_max   0.9326
_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    'graphite'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω 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             16251
_diffrn_reflns_av_R_equivalents   0.0374
_diffrn_reflns_av_sigmaI/netI     0.0597
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.54
_diffrn_reflns_theta_max          27.50
_reflns_number_total              6837
_reflns_number_gt                 4807
_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, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0386P)²+1.2005P] where P=(Fo²+2Fc²)/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        0.0021(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6837
_refine_ls_number_parameters      412
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0756
_refine_ls_R_factor_gt            0.0419
_refine_ls_wR_factor_ref          0.1031
_refine_ls_wR_factor_gt           0.0895
_refine_ls_goodness_of_fit_ref    1.040
_refine_ls_restrained_S_all       1.040
_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 -1.9073(4) 0.0870(2) -0.6958(2) 0.0296(7) Uani 1 1 d . . .
C2 C -1.9575(4) 0.1266(2) -0.7849(2) 0.0385(8) Uani 1 1 d . . .
H2 H -1.8788 0.1787 -0.8027 0.046 Uiso 1 1 calc R . .
C3 C -2.1194(4) 0.0907(3) -0.8469(3) 0.0427(8) Uani 1 1 d . . .
H3 H -2.1523 0.1186 -0.9069 0.051 Uiso 1 1 calc R . .
C4 C -2.2357(4) 0.0139(2) -0.8228(2) 0.0333(7) Uani 1 1 d . . .
C5 C -2.1892(4) -0.0264(2) -0.7352(2) 0.0355(7) Uani 1 1 d . . .
H5 H -2.2684 -0.0790 -0.7184 0.043 Uiso 1 1 calc R . .
C6 C -2.0248(4) 0.0109(2) -0.6715(2) 0.0347(7) Uani 1 1 d . . .
H6 H -1.9927 -0.0161 -0.6107 0.042 Uiso 1 1 calc R . .
C7 C -2.5126(4) -0.1019(3) -0.8777(3) 0.0451(9) Uani 1 1 d . . .
H7A H -2.4693 -0.1584 -0.8719 0.068 Uiso 1 1 calc R . .
H7B H -2.6148 -0.1187 -0.9353 0.068 Uiso 1 1 calc R . .
H7C H -2.5373 -0.0878 -0.8167 0.068 Uiso 1 1 calc R . .
C8 C -1.4563(5) 0.2941(3) -0.6079(3) 0.0636(12) Uani 1 1 d . . .
H8A H -1.4100 0.2940 -0.5356 0.095 Uiso 1 1 calc R . .
H8B H -1.4403 0.3631 -0.6224 0.095 Uiso 1 1 calc R . .
H8C H -1.3993 0.2630 -0.6428 0.095 Uiso 1 1 calc R . .
C9 C -1.2249(4) 0.1816(2) -0.3701(2) 0.0419(8) Uani 1 1 d . . .
H9 H -1.2947 0.1695 -0.3293 0.050 Uiso 1 1 calc R . .
C10 C -1.0777(5) 0.2592(3) -0.3374(3) 0.0561(11) Uani 1 1 d . . .
H10 H -1.0475 0.2990 -0.2751 0.067 Uiso 1 1 calc R . .
C11 C -0.9742(5) 0.2795(3) -0.3943(4) 0.0628(12) Uani 1 1 d . . .
C12 C -1.0243(4) 0.2194(3) -0.4849(3) 0.0542(10) Uani 1 1 d . . .
H12 H -0.9564 0.2309 -0.5269 0.065 Uiso 1 1 calc R . .
C13 C -1.1755(4) 0.1423(2) -0.5132(3) 0.0394(8) Uani 1 1 d . . .
H13 H -1.2094 0.1019 -0.5756 0.047 Uiso 1 1 calc R . .
C14 C -0.6859(10) 0.3745(7) -0.3731(6) 0.049(2) Uiso 0.50 1 d P . .
H14 H -0.6979 0.3140 -0.4171 0.059 Uiso 0.50 1 calc PR . .
C14A C -0.8122(10) 0.3741(6) -0.3733(7) 0.048(2) Uiso 0.50 1 d P . .
H14A H -0.7992 0.4179 -0.3125 0.058 Uiso 0.50 1 calc PR . .
C15 C -0.5260(5) 0.3941(4) -0.2796(3) 0.0625(12) Uani 1 1 d . . .
C16 C -0.4214(5) 0.3373(3) -0.2601(3) 0.0559(11) Uani 1 1 d . . .
H16 H -0.4501 0.2757 -0.3008 0.067 Uiso 1 1 calc R . .
C17 C -0.2749(4) 0.3704(2) -0.1814(3) 0.0423(8) Uani 1 1 d . . .
H17 H -0.2057 0.3292 -0.1683 0.051 Uiso 1 1 calc R . .
C18 C -0.3247(4) 0.5136(3) -0.1420(3) 0.0390(8) Uani 1 1 d . . .
H18 H -0.2916 0.5758 -0.1013 0.047 Uiso 1 1 calc R . .
C19 C -0.4753(4) 0.4851(3) -0.2197(3) 0.0547(10) Uani 1 1 d . . .
H19 H -0.5428 0.5273 -0.2318 0.066 Uiso 1 1 calc R . .
C20 C -0.4071(4) 0.3045(2) 0.0869(2) 0.0307(7) Uani 1 1 d . . .
C21 C -0.4573(4) 0.2153(2) 0.1267(2) 0.0390(8) Uani 1 1 d . . .
H21 H -0.3788 0.1976 0.1790 0.047 Uiso 1 1 calc R . .
C22 C -0.6194(4) 0.1534(2) 0.0903(2) 0.0416(8) Uani 1 1 d . . .
H22 H -0.6520 0.0931 0.1180 0.050 Uiso 1 1 calc R . .
C23 C -0.7362(4) 0.1771(2) 0.0141(2) 0.0342(7) Uani 1 1 d . . .
C24 C -0.6897(4) 0.2650(2) -0.0265(2) 0.0356(7) Uani 1 1 d . . .
H24 H -0.7689 0.2819 -0.0790 0.043 Uiso 1 1 calc R . .
C25 C -0.5249(4) 0.3283(2) 0.0109(2) 0.0355(7) Uani 1 1 d . . .
H25 H -0.4928 0.3889 -0.0163 0.043 Uiso 1 1 calc R . .
C26 C -1.0133(4) 0.1224(3) -0.1021(3) 0.0442(9) Uani 1 1 d . . .
H26A H -1.0389 0.1830 -0.0876 0.066 Uiso 1 1 calc R . .
H26B H -1.1150 0.0644 -0.1194 0.066 Uiso 1 1 calc R . .
H26C H -0.9696 0.1292 -0.1585 0.066 Uiso 1 1 calc R . .
C27 C 0.0436(5) 0.3915(3) 0.2939(3) 0.0631(12) Uani 1 1 d . . .
H27A H 0.1007 0.3579 0.2616 0.095 Uiso 1 1 calc R . .
H27B H 0.0595 0.3750 0.3624 0.095 Uiso 1 1 calc R . .
H27C H 0.0899 0.4641 0.2958 0.095 Uiso 1 1 calc R . .
N1 N -1.2756(3) 0.12173(18) -0.45726(18) 0.0316(6) Uani 1 1 d . . .
N2 N -0.8177(9) 0.3507(6) -0.3327(6) 0.061(2) Uiso 0.50 1 d P . .
H2N H -0.8062 0.3784 -0.2732 0.074 Uiso 0.50 1 d PR . .
N2A N -0.6831(9) 0.3326(6) -0.3516(5) 0.0593(19) Uiso 0.50 1 d P . .
H2AN H -0.6960 0.2732 -0.3802 0.071 Uiso 0.50 1 d PR . .
N3 N -0.2240(3) 0.45748(18) -0.12183(18) 0.0315(6) Uani 1 1 d . . .
O1 O -2.3920(3) -0.01651(17) -0.89121(17) 0.0442(6) Uani 1 1 d . . .
O2 O -1.6330(3) 0.23800(16) -0.64174(17) 0.0451(6) Uani 1 1 d . . .
O3 O -0.8924(3) 0.10880(17) -0.01683(17) 0.0439(6) Uani 1 1 d . . .
O4 O -0.1326(3) 0.35845(17) 0.23796(16) 0.0444(6) Uani 1 1 d . . .
P1 P -1.69159(10) 0.12404(6) -0.62132(6) 0.0313(2) Uani 1 1 d . . .
P2 P -0.19165(10) 0.37882(6) 0.12396(6) 0.0316(2) Uani 1 1 d . . .
S1 S -1.56956(10) 0.04593(6) -0.67036(6) 0.0340(2) Uani 1 1 d . . .
S2 S -1.65915(10) 0.11274(6) -0.47637(6) 0.03241(19) Uani 1 1 d . . .
S3 S -0.06973(10) 0.32967(5) 0.04591(6) 0.0339(2) Uani 1 1 d . . .
S4 S 0.15915(10) 0.47631(5) -0.11273(6) 0.03247(19) Uani 1 1 d . . .
Ni1 Ni -1.5000 0.0000 -0.5000 0.02662(15) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.5000 0.0000 0.02637(15) Uani 1 2 d S . .
C1S C -0.5935(13) 0.4584(8) -0.4952(8) 0.085(3) Uani 0.50 1 d P . .
H1S1 H -0.5968 0.5139 -0.5349 0.128 Uiso 0.50 1 calc PR . .
H1S2 H -0.6336 0.3955 -0.5401 0.128 Uiso 0.50 1 calc PR . .
H1S3 H -0.4788 0.4694 -0.4524 0.128 Uiso 0.50 1 calc PR . .
C2S C -0.9049(12) 0.4954(8) -0.4581(8) 0.083(3) Uani 0.50 1 d P . .
H2S1 H -0.9003 0.5359 -0.5129 0.125 Uiso 0.50 1 calc PR . .
H2S2 H -0.8654 0.5397 -0.3948 0.125 Uiso 0.50 1 calc PR . .
H2S3 H -1.0201 0.4529 -0.4699 0.125 Uiso 0.50 1 calc PR . .
O1S O -0.6988(10) 0.4532(6) -0.4337(6) 0.078(2) Uani 0.50 1 d P . .
O2S O -0.8010(10) 0.4339(6) -0.4531(6) 0.075(2) Uani 0.50 1 d P . .
 
 
_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 C6 1.389(4) . ?
C1 C2 1.397(4) . ?
C1 P1 1.793(3) . ?
C2 C3 1.369(5) . ?
C3 C4 1.386(5) . ?
C4 O1 1.364(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.395(4) . ?
C7 O1 1.416(4) . ?
C8 O2 1.451(4) . ?
C9 N1 1.346(4) . ?
C9 C10 1.370(5) . ?
C10 C11 1.368(6) . ?
C11 C12 1.387(6) . ?
C11 N2 1.446(8) . ?
C11 C14A 1.586(9) . ?
C12 C13 1.389(5) . ?
C13 N1 1.333(4) . ?
C14 N2 1.409(11) . ?
C14 O1S 1.434(11) . ?
C14 C15 1.569(9) . ?
C14A N2A 1.398(11) . ?
C14A O2S 1.439(11) . ?
C15 C16 1.374(6) . ?
C15 C19 1.390(6) . ?
C15 N2A 1.453(8) . ?
C16 C17 1.374(5) . ?
C17 N3 1.343(4) . ?
C18 N3 1.340(4) . ?
C18 C19 1.389(5) . ?
C20 C25 1.386(4) . ?
C20 C21 1.401(4) . ?
C20 P2 1.790(3) . ?
C21 C22 1.371(5) . ?
C22 C23 1.382(5) . ?
C23 O3 1.363(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.396(4) . ?
C26 O3 1.416(4) . ?
C27 O4 1.447(4) . ?
N1 Ni1 2.113(2) . ?
N3 Ni2 2.111(2) . ?
O2 P1 1.601(2) . ?
O4 P2 1.601(2) . ?
P1 S1 1.9970(11) . ?
P1 S2 1.9989(11) . ?
P2 S3 1.9963(12) . ?
P2 S4 1.9979(11) 2_565 ?
S1 Ni1 2.4577(8) . ?
S2 Ni1 2.4980(8) . ?
S3 Ni2 2.4574(8) . ?
S4 P2 1.9979(11) 2_565 ?
S4 Ni2 2.4978(8) . ?
Ni1 N1 2.113(2) 2_254 ?
Ni1 S1 2.4577(8) 2_254 ?
Ni1 S2 2.4980(8) 2_254 ?
Ni2 N3 2.111(2) 2_565 ?
Ni2 S3 2.4574(8) 2_565 ?
Ni2 S4 2.4978(8) 2_565 ?
C1S O1S 1.443(13) . ?
C2S O2S 1.435(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
C6 C1 C2 118.6(3) . . ?
C6 C1 P1 120.4(2) . . ?
C2 C1 P1 120.6(2) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C3 C4 120.7(3) . . ?
O1 C4 C5 124.9(3) . . ?
O1 C4 C3 115.2(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 119.4(3) . . ?
C1 C6 C5 120.9(3) . . ?
N1 C9 C10 123.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 N2 107.1(5) . . ?
C12 C11 N2 133.9(5) . . ?
C10 C11 C14A 125.8(5) . . ?
C12 C11 C14A 115.9(5) . . ?
N2 C11 C14A 25.3(4) . . ?
C11 C12 C13 118.8(4) . . ?
N1 C13 C12 123.5(3) . . ?
N2 C14 O1S 109.1(8) . . ?
N2 C14 C15 103.9(6) . . ?
O1S C14 C15 118.6(7) . . ?
N2A C14A O2S 108.8(8) . . ?
N2A C14A C11 103.3(6) . . ?
O2S C14A C11 117.3(6) . . ?
C16 C15 C19 117.8(3) . . ?
C16 C15 N2A 107.3(5) . . ?
C19 C15 N2A 134.0(5) . . ?
C16 C15 C14 126.1(5) . . ?
C19 C15 C14 115.4(5) . . ?
N2A C15 C14 25.5(4) . . ?
C15 C16 C17 119.5(4) . . ?
N3 C17 C16 123.8(4) . . ?
N3 C18 C19 123.0(3) . . ?
C18 C19 C15 119.2(4) . . ?
C25 C20 C21 118.4(3) . . ?
C25 C20 P2 120.8(2) . . ?
C21 C20 P2 120.5(2) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 121.2(3) . . ?
O3 C23 C22 115.7(3) . . ?
O3 C23 C24 124.5(3) . . ?
C22 C23 C24 119.8(3) . . ?
C23 C24 C25 119.1(3) . . ?
C20 C25 C24 121.4(3) . . ?
C13 N1 C9 116.5(3) . . ?
C13 N1 Ni1 122.4(2) . . ?
C9 N1 Ni1 121.1(2) . . ?
C14 N2 C11 116.8(7) . . ?
C14A N2A C15 115.7(7) . . ?
C18 N3 C17 116.6(3) . . ?
C18 N3 Ni2 122.3(2) . . ?
C17 N3 Ni2 121.0(2) . . ?
C4 O1 C7 118.5(3) . . ?
C8 O2 P1 118.8(2) . . ?
C23 O3 C26 118.7(3) . . ?
C27 O4 P2 119.1(2) . . ?
O2 P1 C1 99.76(13) . . ?
O2 P1 S1 110.84(11) . . ?
C1 P1 S1 111.89(10) . . ?
O2 P1 S2 112.16(10) . . ?
C1 P1 S2 112.64(11) . . ?
S1 P1 S2 109.32(5) . . ?
O4 P2 C20 99.94(13) . . ?
O4 P2 S3 110.69(10) . . ?
C20 P2 S3 111.84(10) . . ?
O4 P2 S4 112.12(10) . 2_565 ?
C20 P2 S4 112.62(11) . 2_565 ?
S3 P2 S4 109.38(5) . 2_565 ?
P1 S1 Ni1 84.72(4) . . ?
P1 S2 Ni1 83.62(4) . . ?
P2 S3 Ni2 84.69(3) . . ?
P2 S4 Ni2 83.59(4) 2_565 . ?
N1 Ni1 N1 180.00(19) . 2_254 ?
N1 Ni1 S1 89.77(7) . . ?
N1 Ni1 S1 90.23(7) 2_254 . ?
N1 Ni1 S1 90.23(7) . 2_254 ?
N1 Ni1 S1 89.77(7) 2_254 2_254 ?
S1 Ni1 S1 180.000(15) . 2_254 ?
N1 Ni1 S2 89.04(7) . 2_254 ?
N1 Ni1 S2 90.96(7) 2_254 2_254 ?
S1 Ni1 S2 97.74(3) . 2_254 ?
S1 Ni1 S2 82.26(3) 2_254 2_254 ?
N1 Ni1 S2 90.96(7) . . ?
N1 Ni1 S2 89.04(7) 2_254 . ?
S1 Ni1 S2 82.26(3) . . ?
S1 Ni1 S2 97.74(3) 2_254 . ?
S2 Ni1 S2 180.00(3) 2_254 . ?
N3 Ni2 N3 180.0 2_565 . ?
N3 Ni2 S3 89.70(7) 2_565 . ?
N3 Ni2 S3 90.30(7) . . ?
N3 Ni2 S3 90.30(7) 2_565 2_565 ?
N3 Ni2 S3 89.70(7) . 2_565 ?
S3 Ni2 S3 180.000(15) . 2_565 ?
N3 Ni2 S4 90.89(7) 2_565 2_565 ?
N3 Ni2 S4 89.11(7) . 2_565 ?
S3 Ni2 S4 82.26(3) . 2_565 ?
S3 Ni2 S4 97.74(3) 2_565 2_565 ?
N3 Ni2 S4 89.11(7) 2_565 . ?
N3 Ni2 S4 90.89(7) . . ?
S3 Ni2 S4 97.74(3) . . ?
S3 Ni2 S4 82.26(3) 2_565 . ?
S4 Ni2 S4 180.0 2_565 . ?
C14 O1S C1S 108.4(8) . . ?
C2S O2S C14A 108.4(8) . . ?
 
_diffrn_measured_fraction_theta_max    0.928
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.928
_refine_diff_density_max    0.643
_refine_diff_density_min   -0.425
_refine_diff_density_rms    0.077
