  
data_k1874 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H28 Br2 N4 Ni O2 S2' 
_chemical_formula_weight          687.15 
  
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' 
 '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' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
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                    12.9099(17) 
_cell_length_b                    15.264(2) 
_cell_length_c                    14.0287(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  92.140(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      2762.5(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     3396 
_cell_measurement_theta_min       2.48 
_cell_measurement_theta_max       24.43 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             violet 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.09 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.652 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1384 
_exptl_absorpt_coefficient_mu     3.775 
_exptl_absorpt_correction_type   multi-scan 
_exptl_absorpt_process_details    '(SADABS; Sheldrick, 2004)' 
_exptl_absorpt_correction_T_min   0.4402 
_exptl_absorpt_correction_T_max   0.7275 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'sealed tube' 
_diffrn_radiation_monochromator  'graphite' 
_diffrn_measurement_device_type  'Bruker AXS SMART APEX' 
_diffrn_measurement_method       'φ and ω scans' 
_diffrn_standards_number          849 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   430 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             22583 
_diffrn_reflns_av_R_equivalents   0.0607 
_diffrn_reflns_av_sigmaI/netI     0.0674 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          1.58 
_diffrn_reflns_theta_max          27.88 
_reflns_number_total              6579 
_reflns_number_gt                 4183 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection      'SMART (Bruker, 2002)' 
_computing_cell_refinement      'SAINT (Bruker, 2002)' 
_computing_data_reduction        SAINT 
_computing_structure_solution   'SHELXS97 (Sheldrick, 2008)' 
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' 
_computing_molecular_graphics   'SHELXTL (Bruker, 2002)' 
_computing_publication_material  'SHELXTL' 
  
_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)+(0.0564P)²+1.0751P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6579 
_refine_ls_number_parameters      324 
_refine_ls_number_restraints      4 
_refine_ls_R_factor_all           0.0901 
_refine_ls_R_factor_gt            0.0503 
_refine_ls_wR_factor_ref          0.1301 
_refine_ls_wR_factor_gt           0.1146 
_refine_ls_goodness_of_fit_ref    1.026 
_refine_ls_restrained_S_all       1.028 
_refine_ls_shift/su_max           0.002 
_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 0.80877(4) 0.11042(3) 0.94241(4) 0.03572(15) Uani 1 1 d . . . 
Br2 Br 1.44630(3) 0.08150(4) 0.81274(4) 0.06098(17) Uani 1 1 d . . . 
Br11 Br 1.2545(2) 0.20153(8) 1.3945(2) 0.0592(7) Uani 0.491(5) 1 d P A 1 
Br12 Br 1.2047(2) 0.20086(8) 1.4454(2) 0.0716(10) Uani 0.509(5) 1 d P A 2 
S1 S 0.66239(8) 0.14822(8) 0.99537(7) 0.0468(3) Uani 1 1 d . . . 
S2 S 0.72729(7) 0.06747(8) 0.81518(7) 0.0412(3) Uani 1 1 d . . . 
O1 O 0.8847(2) 0.14538(19) 1.0504(2) 0.0475(7) Uani 1 1 d . . . 
O2 O 0.9371(2) 0.07903(18) 0.8981(2) 0.0422(7) Uani 1 1 d . . . 
N1 N 0.7670(3) 0.1760(2) 1.1689(3) 0.0524(10) Uani 1 1 d . . . 
N2 N 0.5921(3) 0.1724(3) 1.1666(2) 0.0544(10) Uani 1 1 d . . . 
N3 N 0.9192(2) 0.0742(3) 0.7318(3) 0.0523(10) Uani 1 1 d . . . 
N4 N 0.7749(3) 0.0831(4) 0.6362(3) 0.100(2) Uani 1 1 d D . . 
C1 C 0.6785(4) 0.1652(3) 1.1179(3) 0.0481(11) Uani 1 1 d . . . 
C2 C 0.4878(4) 0.1541(4) 1.1267(3) 0.0642(14) Uani 1 1 d . . . 
H2A H 0.4460 0.1277 1.1771 0.077 Uiso 1 1 calc R . . 
H2B H 0.4930 0.1104 1.0750 0.077 Uiso 1 1 calc R . . 
C3 C 0.4323(4) 0.2333(4) 1.0879(4) 0.0862(19) Uani 1 1 d . . . 
H3A H 0.3631 0.2165 1.0633 0.129 Uiso 1 1 calc R . . 
H3B H 0.4716 0.2586 1.0362 0.129 Uiso 1 1 calc R . . 
H3C H 0.4259 0.2767 1.1388 0.129 Uiso 1 1 calc R . . 
C4 C 0.5971(4) 0.2003(4) 1.2682(3) 0.0655(14) Uani 1 1 d . . . 
H4A H 0.5298 0.2265 1.2842 0.079 Uiso 1 1 calc R . . 
H4B H 0.6510 0.2461 1.2769 0.079 Uiso 1 1 calc R . . 
C5 C 0.6215(5) 0.1256(4) 1.3361(4) 0.0839(19) Uani 1 1 d . . . 
H5A H 0.6244 0.1476 1.4017 0.126 Uiso 1 1 calc R . . 
H5B H 0.6885 0.0999 1.3212 0.126 Uiso 1 1 calc R . . 
H5C H 0.5673 0.0809 1.3292 0.126 Uiso 1 1 calc R . . 
C6 C 0.8602(4) 0.1661(3) 1.1338(3) 0.0477(11) Uani 1 1 d . . . 
C7 C 0.9498(4) 0.1779(3) 1.2033(4) 0.0619(15) Uani 1 1 d D A . 
C8 C 0.9354(5) 0.2101(3) 1.2940(4) 0.093(2) Uani 1 1 d D . . 
H8A H 0.8683 0.2269 1.3128 0.111 Uiso 1 1 calc R . . 
C9 C 1.0210(7) 0.2175(3) 1.3577(5) 0.121(3) Uani 1 1 d D A . 
H9A H 1.0126 0.2410 1.4196 0.145 Uiso 1 1 calc R . . 
C10 C 1.1155(6) 0.1913(3) 1.3310(6) 0.115(3) Uani 1 1 d D . . 
C11 C 1.1317(5) 0.1604(4) 1.2424(6) 0.096(2) Uani 1 1 d D A . 
H11A H 1.1992 0.1435 1.2248 0.115 Uiso 1 1 calc R . . 
C12 C 1.0475(4) 0.1537(3) 1.1771(4) 0.0709(17) Uani 1 1 d D . . 
H12A H 1.0578 0.1323 1.1145 0.085 Uiso 1 1 calc R A . 
C13 C 0.8150(3) 0.0768(3) 0.7241(3) 0.0551(12) Uani 1 1 d . B . 
C141 C 0.8478(6) 0.1149(5) 0.5610(6) 0.0363(17) Uiso 0.50 1 d PD B 3 
H14A H 0.8110 0.1492 0.5104 0.044 Uiso 0.50 1 calc PR B 3 
H14B H 0.9058 0.1499 0.5892 0.044 Uiso 0.50 1 calc PR B 3 
C151 C 0.8836(8) 0.0283(6) 0.5251(7) 0.057(3) Uiso 0.50 1 d P B 3 
H15A H 0.9334 0.0376 0.4750 0.085 Uiso 0.50 1 calc PR B 3 
H15B H 0.8240 -0.0048 0.4991 0.085 Uiso 0.50 1 calc PR B 3 
H15C H 0.9170 -0.0047 0.5778 0.085 Uiso 0.50 1 calc PR B 3 
C142 C 0.8381(7) 0.0452(6) 0.5467(6) 0.046(2) Uiso 0.50 1 d PD B 4 
H14C H 0.8932 0.0037 0.5679 0.056 Uiso 0.50 1 calc PR B 4 
H14D H 0.7913 0.0166 0.4987 0.056 Uiso 0.50 1 calc PR B 4 
C152 C 0.8819(7) 0.1285(6) 0.5102(7) 0.049(2) Uiso 0.50 1 d P B 4 
H15D H 0.9234 0.1160 0.4546 0.073 Uiso 0.50 1 calc PR B 4 
H15E H 0.9260 0.1558 0.5603 0.073 Uiso 0.50 1 calc PR B 4 
H15F H 0.8253 0.1685 0.4916 0.073 Uiso 0.50 1 calc PR B 4 
C16 C 0.6635(4) 0.0962(5) 0.6134(4) 0.091(2) Uani 1 1 d . B . 
H16A H 0.6311 0.1249 0.6681 0.109 Uiso 1 1 calc R . . 
H16B H 0.6554 0.1358 0.5577 0.109 Uiso 1 1 calc R . . 
C17 C 0.6101(4) 0.0141(6) 0.5922(4) 0.111(3) Uani 1 1 d . . . 
H17A H 0.5365 0.0258 0.5779 0.167 Uiso 1 1 calc R B . 
H17B H 0.6171 -0.0250 0.6474 0.167 Uiso 1 1 calc R . . 
H17C H 0.6407 -0.0138 0.5369 0.167 Uiso 1 1 calc R . . 
C18 C 0.9704(3) 0.0728(3) 0.8145(3) 0.0395(10) Uani 1 1 d . . . 
C19 C 1.0858(3) 0.0684(2) 0.8109(3) 0.0382(9) Uani 1 1 d . . . 
C20 C 1.1442(3) 0.0578(2) 0.8953(3) 0.0415(10) Uani 1 1 d . . . 
H20A H 1.1105 0.0487 0.9535 0.050 Uiso 1 1 calc R . . 
C21 C 1.2517(3) 0.0604(3) 0.8948(3) 0.0446(10) Uani 1 1 d . . . 
H21A H 1.2917 0.0528 0.9524 0.054 Uiso 1 1 calc R . . 
C22 C 1.2994(3) 0.0739(3) 0.8107(3) 0.0445(10) Uani 1 1 d . . . 
C23 C 1.2436(3) 0.0838(3) 0.7252(3) 0.0488(11) Uani 1 1 d . . . 
H23A H 1.2782 0.0930 0.6674 0.059 Uiso 1 1 calc R . . 
C24 C 1.1354(3) 0.0801(3) 0.7254(3) 0.0453(10) Uani 1 1 d . . . 
H24A H 1.0958 0.0855 0.6673 0.054 Uiso 1 1 calc R . . 
  
  
_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 O1 1.852(3) . ? 
Ni1 O2 1.854(3) . ? 
Ni1 S1 2.1356(12) . ? 
Ni1 S2 2.1405(12) . ? 
Br2 C22 1.899(4) . ? 
Br11 C10 1.980(6) . ? 
Br12 C10 1.945(6) . ? 
S1 C1 1.744(4) . ? 
S2 C13 1.745(4) . ? 
O1 C6 1.263(5) . ? 
O2 C18 1.268(5) . ? 
N1 C6 1.325(6) . ? 
N1 C1 1.335(5) . ? 
N2 C1 1.334(6) . ? 
N2 C2 1.466(6) . ? 
N2 C4 1.487(5) . ? 
N3 C18 1.314(5) . ? 
N3 C13 1.345(5) . ? 
N4 C13 1.322(6) . ? 
N4 C16 1.475(6) . ? 
N4 C141 1.519(8) . ? 
N4 C142 1.629(9) . ? 
C2 C3 1.498(7) . ? 
C2 H2A 0.9900 . ? 
C2 H2B 0.9900 . ? 
C3 H3A 0.9800 . ? 
C3 H3B 0.9800 . ? 
C3 H3C 0.9800 . ? 
C4 C5 1.511(7) . ? 
C4 H4A 0.9900 . ? 
C4 H4B 0.9900 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 C7 1.496(6) . ? 
C7 C12 1.378(7) . ? 
C7 C8 1.383(8) . ? 
C8 C9 1.400(7) . ? 
C8 H8A 0.9500 . ? 
C9 C10 1.349(11) . ? 
C9 H9A 0.9500 . ? 
C10 C11 1.353(11) . ? 
C11 C12 1.398(7) . ? 
C11 H11A 0.9500 . ? 
C12 H12A 0.9500 . ? 
C141 C151 1.493(12) . ? 
C141 H14A 0.9900 . ? 
C141 H14B 0.9900 . ? 
C151 H15A 0.9800 . ? 
C151 H15B 0.9800 . ? 
C151 H15C 0.9800 . ? 
C142 C152 1.490(12) . ? 
C142 H14C 0.9900 . ? 
C142 H14D 0.9900 . ? 
C152 H15D 0.9800 . ? 
C152 H15E 0.9800 . ? 
C152 H15F 0.9800 . ? 
C16 C17 1.456(10) . ? 
C16 H16A 0.9900 . ? 
C16 H16B 0.9900 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 C19 1.494(5) . ? 
C19 C20 1.390(6) . ? 
C19 C24 1.392(6) . ? 
C20 C21 1.388(5) . ? 
C20 H20A 0.9500 . ? 
C21 C22 1.367(6) . ? 
C21 H21A 0.9500 . ? 
C22 C23 1.384(6) . ? 
C23 C24 1.398(5) . ? 
C23 H23A 0.9500 . ? 
C24 H24A 0.9500 . ? 
 
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 Ni1 O2 84.05(14) . . ? 
O1 Ni1 S1 94.90(10) . . ? 
O2 Ni1 S1 178.89(10) . . ? 
O1 Ni1 S2 177.42(10) . . ? 
O2 Ni1 S2 93.39(10) . . ? 
S1 Ni1 S2 87.66(4) . . ? 
C1 S1 Ni1 107.99(16) . . ? 
C13 S2 Ni1 105.87(17) . . ? 
C6 O1 Ni1 133.4(3) . . ? 
C18 O2 Ni1 131.9(3) . . ? 
C6 N1 C1 123.9(4) . . ? 
C1 N2 C2 124.3(4) . . ? 
C1 N2 C4 120.4(4) . . ? 
C2 N2 C4 115.3(4) . . ? 
C18 N3 C13 122.7(4) . . ? 
C13 N4 C16 123.9(4) . . ? 
C13 N4 C141 116.1(5) . . ? 
C16 N4 C141 115.4(5) . . ? 
C13 N4 C142 120.2(5) . . ? 
C16 N4 C142 113.1(5) . . ? 
C141 N4 C142 40.2(4) . . ? 
N2 C1 N1 115.6(4) . . ? 
N2 C1 S1 116.5(3) . . ? 
N1 C1 S1 127.9(4) . . ? 
N2 C2 C3 113.9(5) . . ? 
N2 C2 H2A 108.8 . . ? 
C3 C2 H2A 108.8 . . ? 
N2 C2 H2B 108.8 . . ? 
C3 C2 H2B 108.8 . . ? 
H2A C2 H2B 107.7 . . ? 
C2 C3 H3A 109.5 . . ? 
C2 C3 H3B 109.5 . . ? 
H3A C3 H3B 109.5 . . ? 
C2 C3 H3C 109.5 . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
N2 C4 C5 112.8(4) . . ? 
N2 C4 H4A 109.0 . . ? 
C5 C4 H4A 109.0 . . ? 
N2 C4 H4B 109.0 . . ? 
C5 C4 H4B 109.0 . . ? 
H4A C4 H4B 107.8 . . ? 
C4 C5 H5A 109.5 . . ? 
C4 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
C4 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
O1 C6 N1 129.4(4) . . ? 
O1 C6 C7 114.8(5) . . ? 
N1 C6 C7 115.8(4) . . ? 
C12 C7 C8 119.8(5) . . ? 
C12 C7 C6 119.2(5) . . ? 
C8 C7 C6 121.0(5) . . ? 
C7 C8 C9 119.1(7) . . ? 
C7 C8 H8A 120.5 . . ? 
C9 C8 H8A 120.5 . . ? 
C10 C9 C8 120.0(7) . . ? 
C10 C9 H9A 120.0 . . ? 
C8 C9 H9A 120.0 . . ? 
C9 C10 C11 122.0(5) . . ? 
C9 C10 Br12 105.3(6) . . ? 
C11 C10 Br12 132.6(6) . . ? 
C9 C10 Br11 131.7(6) . . ? 
C11 C10 Br11 105.8(6) . . ? 
Br12 C10 Br11 28.83(9) . . ? 
C10 C11 C12 119.0(7) . . ? 
C10 C11 H11A 120.5 . . ? 
C12 C11 H11A 120.5 . . ? 
C7 C12 C11 120.2(6) . . ? 
C7 C12 H12A 119.9 . . ? 
C11 C12 H12A 119.9 . . ? 
N4 C13 N3 115.6(4) . . ? 
N4 C13 S2 116.5(3) . . ? 
N3 C13 S2 127.8(4) . . ? 
C151 C141 N4 99.2(7) . . ? 
C151 C141 H14A 111.9 . . ? 
N4 C141 H14A 111.9 . . ? 
C151 C141 H14B 111.9 . . ? 
N4 C141 H14B 111.9 . . ? 
H14A C141 H14B 109.6 . . ? 
C141 C151 H15A 109.5 . . ? 
C141 C151 H15B 109.5 . . ? 
H15A C151 H15B 109.5 . . ? 
C141 C151 H15C 109.5 . . ? 
H15A C151 H15C 109.5 . . ? 
H15B C151 H15C 109.5 . . ? 
C152 C142 N4 99.8(7) . . ? 
C152 C142 H14C 111.8 . . ? 
N4 C142 H14C 111.8 . . ? 
C152 C142 H14D 111.8 . . ? 
N4 C142 H14D 111.8 . . ? 
H14C C142 H14D 109.5 . . ? 
C142 C152 H15D 109.5 . . ? 
C142 C152 H15E 109.5 . . ? 
H15D C152 H15E 109.5 . . ? 
C142 C152 H15F 109.5 . . ? 
H15D C152 H15F 109.5 . . ? 
H15E C152 H15F 109.5 . . ? 
C17 C16 N4 112.2(6) . . ? 
C17 C16 H16A 109.2 . . ? 
N4 C16 H16A 109.2 . . ? 
C17 C16 H16B 109.2 . . ? 
N4 C16 H16B 109.2 . . ? 
H16A C16 H16B 107.9 . . ? 
C16 C17 H17A 109.5 . . ? 
C16 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C16 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
O2 C18 N3 129.7(4) . . ? 
O2 C18 C19 114.1(4) . . ? 
N3 C18 C19 116.1(4) . . ? 
C20 C19 C24 119.8(4) . . ? 
C20 C19 C18 119.1(4) . . ? 
C24 C19 C18 121.0(4) . . ? 
C21 C20 C19 120.2(4) . . ? 
C21 C20 H20A 119.9 . . ? 
C19 C20 H20A 119.9 . . ? 
C22 C21 C20 119.4(4) . . ? 
C22 C21 H21A 120.3 . . ? 
C20 C21 H21A 120.3 . . ? 
C21 C22 C23 121.9(4) . . ? 
C21 C22 Br2 118.6(3) . . ? 
C23 C22 Br2 119.5(3) . . ? 
C22 C23 C24 118.8(4) . . ? 
C22 C23 H23A 120.6 . . ? 
C24 C23 H23A 120.6 . . ? 
C19 C24 C23 119.9(4) . . ? 
C19 C24 H24A 120.0 . . ? 
C23 C24 H24A 120.0 . . ? 
  
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 
O1 Ni1 S1 C1 -14.85(19) . . . . ? 
O2 Ni1 S1 C1 -35(5) . . . . ? 
S2 Ni1 S1 C1 164.82(17) . . . . ? 
O1 Ni1 S2 C13 -35(2) . . . . ? 
O2 Ni1 S2 C13 -27.3(2) . . . . ? 
S1 Ni1 S2 C13 152.30(18) . . . . ? 
O2 Ni1 O1 C6 -166.7(4) . . . . ? 
S1 Ni1 O1 C6 13.7(4) . . . . ? 
S2 Ni1 O1 C6 -159(2) . . . . ? 
O1 Ni1 O2 C18 -153.1(4) . . . . ? 
S1 Ni1 O2 C18 -133(5) . . . . ? 
S2 Ni1 O2 C18 27.2(4) . . . . ? 
C2 N2 C1 N1 -173.5(4) . . . . ? 
C4 N2 C1 N1 6.4(6) . . . . ? 
C2 N2 C1 S1 9.5(6) . . . . ? 
C4 N2 C1 S1 -170.6(3) . . . . ? 
C6 N1 C1 N2 175.9(4) . . . . ? 
C6 N1 C1 S1 -7.5(7) . . . . ? 
Ni1 S1 C1 N2 -167.2(3) . . . . ? 
Ni1 S1 C1 N1 16.2(5) . . . . ? 
C1 N2 C2 C3 -93.8(6) . . . . ? 
C4 N2 C2 C3 86.3(5) . . . . ? 
C1 N2 C4 C5 -83.2(6) . . . . ? 
C2 N2 C4 C5 96.7(6) . . . . ? 
Ni1 O1 C6 N1 -6.0(7) . . . . ? 
Ni1 O1 C6 C7 171.5(3) . . . . ? 
C1 N1 C6 O1 -0.3(7) . . . . ? 
C1 N1 C6 C7 -177.9(4) . . . . ? 
O1 C6 C7 C12 -9.4(6) . . . . ? 
N1 C6 C7 C12 168.5(4) . . . . ? 
O1 C6 C7 C8 172.7(4) . . . . ? 
N1 C6 C7 C8 -9.4(6) . . . . ? 
C12 C7 C8 C9 0.1(7) . . . . ? 
C6 C7 C8 C9 178.0(5) . . . . ? 
C7 C8 C9 C10 -1.8(8) . . . . ? 
C8 C9 C10 C11 2.5(10) . . . . ? 
C8 C9 C10 Br12 -173.5(5) . . . . ? 
C8 C9 C10 Br11 173.2(5) . . . . ? 
C9 C10 C11 C12 -1.4(9) . . . . ? 
Br12 C10 C11 C12 173.3(4) . . . . ? 
Br11 C10 C11 C12 -174.3(4) . . . . ? 
C8 C7 C12 C11 0.9(7) . . . . ? 
C6 C7 C12 C11 -177.1(4) . . . . ? 
C10 C11 C12 C7 -0.2(8) . . . . ? 
C16 N4 C13 N3 -173.3(6) . . . . ? 
C141 N4 C13 N3 -18.6(8) . . . . ? 
C142 N4 C13 N3 27.1(8) . . . . ? 
C16 N4 C13 S2 9.7(9) . . . . ? 
C141 N4 C13 S2 164.5(5) . . . . ? 
C142 N4 C13 S2 -149.8(5) . . . . ? 
C18 N3 C13 N4 176.2(5) . . . . ? 
C18 N3 C13 S2 -7.3(7) . . . . ? 
Ni1 S2 C13 N4 -157.6(4) . . . . ? 
Ni1 S2 C13 N3 25.9(5) . . . . ? 
C13 N4 C141 C151 94.1(8) . . . . ? 
C16 N4 C141 C151 -109.0(8) . . . . ? 
C142 N4 C141 C151 -12.6(7) . . . . ? 
C13 N4 C142 C152 -100.6(8) . . . . ? 
C16 N4 C142 C152 97.8(8) . . . . ? 
C141 N4 C142 C152 -4.9(6) . . . . ? 
C13 N4 C16 C17 -96.2(8) . . . . ? 
C141 N4 C16 C17 108.9(6) . . . . ? 
C142 N4 C16 C17 64.6(7) . . . . ? 
Ni1 O2 C18 N3 -11.5(7) . . . . ? 
Ni1 O2 C18 C19 164.6(3) . . . . ? 
C13 N3 C18 O2 -5.0(7) . . . . ? 
C13 N3 C18 C19 179.0(4) . . . . ? 
O2 C18 C19 C20 9.8(5) . . . . ? 
N3 C18 C19 C20 -173.6(4) . . . . ? 
O2 C18 C19 C24 -166.2(4) . . . . ? 
N3 C18 C19 C24 10.5(6) . . . . ? 
C24 C19 C20 C21 1.1(6) . . . . ? 
C18 C19 C20 C21 -174.9(4) . . . . ? 
C19 C20 C21 C22 0.4(6) . . . . ? 
C20 C21 C22 C23 -1.1(6) . . . . ? 
C20 C21 C22 Br2 177.7(3) . . . . ? 
C21 C22 C23 C24 0.3(7) . . . . ? 
Br2 C22 C23 C24 -178.5(3) . . . . ? 
C20 C19 C24 C23 -2.0(6) . . . . ? 
C18 C19 C24 C23 174.0(4) . . . . ? 
C22 C23 C24 C19 1.3(7) . . . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.88 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.731 
_refine_diff_density_min   -0.612 
_refine_diff_density_rms    0.094 
