#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307282
loop_
_publ_author_name
'Tatsuya Kawamoto'
'Kazunori Takeda'
'Masato Nishiwaki'
'Takashi Aridomi'
'Takumi Konno'
_publ_section_title
;
Square-Planar N2S2NiII Complexes with an Extended π-Conjugated System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4239
_journal_page_last               4247
_journal_paper_doi               10.1021/ic0618246
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C42 H30 Cl4 N4 Ni S4 '
_chemical_formula_sum            'C42 H30 Cl4 N4 Ni S4'
_chemical_formula_weight         919.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.94(6)
_cell_angle_beta                 109.01(5)
_cell_angle_gamma                93.77(6)
_cell_formula_units_Z            2
_cell_length_a                   11.375(8)
_cell_length_b                   12.467(10)
_cell_length_c                   15.068(11)
_cell_measurement_reflns_used    14819
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1987(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13532
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0007(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                4470
_reflns_number_total             8093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618246-file001_3.cif
_cod_data_source_block           2
_cod_database_code               4307282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.14089(5) 0.43699(4) 0.77021(4) 0.0477(2) Uani 1 1 d . . .
Cl1 Cl 0.368(2) 0.252(2) 0.037(2) 0.165(10) Uani 0.33 1 d P . .
Cl2 Cl 0.4017(14) 0.238(2) 0.0442(16) 0.138(8) Uani 0.33 1 d P . .
Cl3 Cl 0.423(4) 0.198(3) 0.038(4) 0.47(3) Uani 0.33 1 d P . .
Cl4 Cl 0.4196(14) 0.0758(12) -0.0826(11) 0.185(4) Uani 0.33 1 d P . .
Cl5 Cl 0.3237(13) 0.0753(12) -0.1388(10) 0.120(4) Uani 0.33 1 d P . .
Cl6 Cl 0.339(2) 0.1424(15) -0.1267(17) 0.185(7) Uani 0.33 1 d P . .
Cl7 Cl 0.4388(8) 0.5625(11) 0.4938(10) 0.091(2) Uani 0.33 1 d P . .
Cl8 Cl 0.3925(13) 0.6075(15) 0.4901(13) 0.147(12) Uani 0.33 1 d P . .
Cl9 Cl 0.3588(14) 0.6424(12) 0.4769(13) 0.107(4) Uani 0.33 1 d P . .
Cl10 Cl 0.204(2) 0.4423(19) 0.398(2) 0.109(8) Uani 0.33 1 d P . .
Cl11 Cl 0.177(2) 0.4604(19) 0.406(2) 0.086(5) Uani 0.33 1 d P . .
Cl12 Cl 0.184(2) 0.4823(16) 0.4106(19) 0.184(11) Uani 0.33 1 d P . .
S1 S 0.07215(11) 0.27061(9) 0.71882(10) 0.0537(3) Uani 1 1 d . . .
S2 S 0.01721(10) 0.46547(9) 0.84716(9) 0.0533(3) Uani 1 1 d . . .
S3 S 0.39918(12) 0.17400(10) 0.46793(10) 0.0613(4) Uani 1 1 d . . .
S4 S 0.21908(12) 0.94410(10) 1.02702(10) 0.0605(4) Uani 1 1 d . . .
N1 N 0.2499(3) 0.4231(3) 0.7065(3) 0.0471(9) Uani 1 1 d . . .
N2 N 0.2064(3) 0.5777(3) 0.8081(3) 0.0459(9) Uani 1 1 d . . .
N3 N 0.2289(3) 0.0348(3) 0.4787(3) 0.0514(9) Uani 1 1 d . . .
N4 N 0.0377(4) 0.8361(3) 1.0568(3) 0.0567(10) Uani 1 1 d . . .
C1 C 0.1653(4) 0.2421(3) 0.6505(3) 0.0468(10) Uani 1 1 d . . .
C2 C 0.2536(4) 0.3289(3) 0.6517(3) 0.0465(10) Uani 1 1 d . . .
C3 C 0.3321(4) 0.3139(4) 0.5986(4) 0.0532(12) Uani 1 1 d . . .
H3 H 0.3932 0.3710 0.6010 0.064 Uiso 1 1 calc R . .
C4 C 0.3192(4) 0.2158(4) 0.5432(4) 0.0531(11) Uani 1 1 d . . .
C5 C 0.2300(4) 0.1276(3) 0.5387(4) 0.0503(11) Uani 1 1 d . . .
C6 C 0.1551(4) 0.1418(3) 0.5943(3) 0.0501(11) Uani 1 1 d . . .
H6 H 0.0970 0.0833 0.5941 0.060 Uiso 1 1 calc R . .
C7 C 0.3441(4) 0.5164(3) 0.7229(3) 0.0447(10) Uani 1 1 d . . .
H25 H 0.3505 0.5284 0.6603 0.054 Uiso 1 1 calc R . .
C8 C 0.4714(4) 0.4982(3) 0.7876(3) 0.0477(10) Uani 1 1 d . . .
C9 C 0.4874(4) 0.4528(4) 0.8672(4) 0.0559(12) Uani 1 1 d . . .
H9 H 0.4163 0.4291 0.8824 0.067 Uiso 1 1 calc R . .
C10 C 0.6064(5) 0.4409(4) 0.9264(4) 0.0646(13) Uani 1 1 d . . .
H10 H 0.6170 0.4090 0.9818 0.077 Uiso 1 1 calc R . .
C11 C 0.7085(5) 0.4756(5) 0.9040(5) 0.0709(16) Uani 1 1 d . . .
H11 H 0.7903 0.4686 0.9446 0.085 Uiso 1 1 calc R . .
C12 C 0.6934(5) 0.5194(5) 0.8251(5) 0.0686(15) Uani 1 1 d . . .
H12 H 0.7649 0.5420 0.8098 0.082 Uiso 1 1 calc R . .
C13 C 0.5755(4) 0.5320(4) 0.7657(4) 0.0603(13) Uani 1 1 d . . .
H13 H 0.5660 0.5637 0.7103 0.072 Uiso 1 1 calc R . .
C14 C 0.3109(4) 0.0465(4) 0.4389(4) 0.0541(12) Uani 1 1 d . . .
C15 C 0.3330(4) -0.0374(4) 0.3701(4) 0.0552(12) Uani 1 1 d . . .
C16 C 0.2503(5) -0.1306(4) 0.3308(4) 0.0620(13) Uani 1 1 d . . .
H16 H 0.1778 -0.1403 0.3484 0.074 Uiso 1 1 calc R . .
C17 C 0.2706(5) -0.2101(4) 0.2664(4) 0.0698(15) Uani 1 1 d . . .
H17 H 0.2120 -0.2736 0.2392 0.084 Uiso 1 1 calc R . .
C18 C 0.3754(6) -0.1976(5) 0.2413(4) 0.0753(16) Uani 1 1 d . . .
H18 H 0.3908 -0.2529 0.1977 0.090 Uiso 1 1 calc R . .
C19 C 0.4576(6) -0.1049(5) 0.2796(5) 0.0807(18) Uani 1 1 d . . .
H19 H 0.5302 -0.0957 0.2620 0.097 Uiso 1 1 calc R . .
C20 C 0.4370(5) -0.0256(4) 0.3425(4) 0.0673(15) Uani 1 1 d . . .
H20 H 0.4948 0.0387 0.3678 0.081 Uiso 1 1 calc R . .
C21 C 0.0686(4) 0.6007(4) 0.8929(3) 0.0485(10) Uani 1 1 d . . .
C22 C 0.1687(4) 0.6472(4) 0.8680(3) 0.0461(10) Uani 1 1 d . . .
C23 C 0.2186(4) 0.7544(4) 0.9039(4) 0.0531(11) Uani 1 1 d . . .
H23 H 0.2828 0.7873 0.8855 0.064 Uiso 1 1 calc R . .
C24 C 0.1727(4) 0.8123(4) 0.9670(4) 0.0524(11) Uani 1 1 d . . .
C25 C 0.0728(4) 0.7672(4) 0.9924(4) 0.0521(11) Uani 1 1 d . . .
C26 C 0.0218(4) 0.6617(4) 0.9557(4) 0.0538(12) Uani 1 1 d . . .
H26 H -0.0446 0.6304 0.9727 0.065 Uiso 1 1 calc R . .
C27 C 0.2976(4) 0.6168(3) 0.7662(4) 0.0490(11) Uani 1 1 d . . .
H27 H 0.3699 0.6624 0.8175 0.059 Uiso 1 1 calc R . .
C28 C 0.2399(4) 0.6836(3) 0.6911(4) 0.0494(11) Uani 1 1 d . . .
C29 C 0.1282(4) 0.6448(4) 0.6171(4) 0.0550(12) Uani 1 1 d . . .
H29 H 0.0859 0.5756 0.6148 0.066 Uiso 1 1 calc R . .
C30 C 0.0792(5) 0.7052(4) 0.5480(4) 0.0646(13) Uani 1 1 d . . .
H30 H 0.0021 0.6784 0.4985 0.078 Uiso 1 1 calc R . .
C31 C 0.1402(5) 0.8045(5) 0.5494(4) 0.0688(15) Uani 1 1 d . . .
H31 H 0.1073 0.8451 0.4997 0.083 Uiso 1 1 calc R . .
C32 C 0.2499(5) 0.8451(4) 0.6234(4) 0.0634(14) Uani 1 1 d . . .
H32 H 0.2910 0.9149 0.6260 0.076 Uiso 1 1 calc R . .
C33 C 0.2993(5) 0.7848(4) 0.6928(4) 0.0597(13) Uani 1 1 d . . .
H33 H 0.3753 0.8127 0.7430 0.072 Uiso 1 1 calc R . .
C34 C 0.1052(5) 0.9289(4) 1.0813(4) 0.0561(12) Uani 1 1 d . . .
C35 C 0.0931(5) 1.0171(4) 1.1498(4) 0.0579(12) Uani 1 1 d . . .
C36 C 0.0130(5) 1.0005(4) 1.1989(4) 0.0651(14) Uani 1 1 d . . .
H36 H -0.0344 0.9313 1.1876 0.078 Uiso 1 1 calc R . .
C37 C 0.0012(5) 1.0829(5) 1.2640(4) 0.0752(16) Uani 1 1 d . . .
H37 H -0.0552 1.0704 1.2972 0.090 Uiso 1 1 calc R . .
C38 C 0.0692(6) 1.1836(5) 1.2824(5) 0.0766(16) Uani 1 1 d . . .
H38 H 0.0598 1.2409 1.3273 0.092 Uiso 1 1 calc R . .
C39 C 0.1510(6) 1.1993(5) 1.2345(5) 0.0805(18) Uani 1 1 d . . .
H39 H 0.2006 1.2678 1.2476 0.097 Uiso 1 1 calc R . .
C40 C 0.1625(6) 1.1183(4) 1.1681(4) 0.0702(15) Uani 1 1 d . . .
H40 H 0.2181 1.1312 1.1345 0.084 Uiso 1 1 calc R . .
C41 C 0.2916(11) 0.1925(11) -0.0596(9) 0.157(5) Uani 1 1 d . . .
C42 C 0.2489(9) 0.5835(6) 0.4060(8) 0.124(3) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ni1 N1 86.72(17) . . ?
N2 Ni1 S1 175.66(12) . . ?
N1 Ni1 S1 88.97(13) . . ?
N2 Ni1 S2 89.19(13) . . ?
N1 Ni1 S2 175.88(12) . . ?
S1 Ni1 S2 95.11(7) . . ?
Cl3 Cl1 C41 86(4) . . ?
Cl3 Cl2 C41 86(5) . . ?
Cl2 Cl3 Cl1 16(3) . . ?
Cl2 Cl3 C41 74(5) . . ?
Cl1 Cl3 C41 60(4) . . ?
Cl2 Cl3 Cl4 138(7) . . ?
Cl1 Cl3 Cl4 127(5) . . ?
C41 Cl3 Cl4 67.3(15) . . ?
Cl2 Cl3 Cl6 104(6) . . ?
Cl1 Cl3 Cl6 93(5) . . ?
C41 Cl3 Cl6 36.3(11) . . ?
Cl4 Cl3 Cl6 34.6(8) . . ?
Cl5 Cl4 Cl6 37.5(10) . . ?
Cl5 Cl4 Cl3 105.0(17) . . ?
Cl6 Cl4 Cl3 78.4(18) . . ?
Cl5 Cl4 C41 59.3(11) . . ?
Cl6 Cl4 C41 37.3(9) . . ?
Cl3 Cl4 C41 45.9(13) . . ?
Cl6 Cl5 Cl4 85(2) . . ?
Cl6 Cl5 C41 42(2) . . ?
Cl4 Cl5 C41 89.4(11) . . ?
Cl5 Cl6 Cl4 57(2) . . ?
Cl5 Cl6 C41 115(3) . . ?
Cl4 Cl6 C41 106.6(18) . . ?
Cl5 Cl6 Cl3 109(3) . . ?
Cl4 Cl6 Cl3 67.0(17) . . ?
C41 Cl6 Cl3 46.8(14) . . ?
Cl8 Cl7 Cl9 6.8(19) . . ?
Cl8 Cl7 Cl7 178(2) . 2_666 ?
Cl9 Cl7 Cl7 174.7(17) . 2_666 ?
Cl8 Cl7 C42 42.0(16) . . ?
Cl9 Cl7 C42 39.6(8) . . ?
Cl7 Cl7 C42 137.7(10) 2_666 . ?
Cl9 Cl8 Cl7 164(4) . . ?
Cl9 Cl8 C42 55(2) . . ?
Cl7 Cl8 C42 120(2) . . ?
Cl8 Cl9 Cl7 9(3) . . ?
Cl8 Cl9 C42 105(3) . . ?
Cl7 Cl9 C42 102.2(12) . . ?
Cl12 Cl10 C42 48(4) . . ?
Cl10 Cl12 C42 115(5) . . ?
C1 S1 Ni1 97.97(15) . . ?
C21 S2 Ni1 98.10(16) . . ?
C4 S3 C14 89.1(2) . . ?
C24 S4 C34 89.4(2) . . ?
C2 N1 C7 119.9(4) . . ?
C2 N1 Ni1 122.7(3) . . ?
C7 N1 Ni1 117.1(3) . . ?
C22 N2 C27 120.7(4) . . ?
C22 N2 Ni1 122.2(3) . . ?
C27 N2 Ni1 117.0(3) . . ?
C14 N3 C5 111.2(4) . . ?
C34 N4 C25 111.2(4) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 S1 123.3(3) . . ?
C2 C1 S1 116.5(3) . . ?
N1 C2 C3 125.6(4) . . ?
N1 C2 C1 113.7(4) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 S3 128.9(4) . . ?
C5 C4 S3 108.5(4) . . ?
N3 C5 C6 126.1(4) . . ?
N3 C5 C4 114.9(4) . . ?
C6 C5 C4 119.0(4) . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N1 C7 C8 112.0(4) . . ?
N1 C7 C27 107.3(3) . . ?
C8 C7 C27 111.0(4) . . ?
N1 C7 H25 108.8 . . ?
C8 C7 H25 108.8 . . ?
C27 C7 H25 108.8 . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C7 122.6(4) . . ?
C13 C8 C7 118.2(4) . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.5(5) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
N3 C14 C15 124.9(4) . . ?
N3 C14 S3 116.3(4) . . ?
C15 C14 S3 118.8(3) . . ?
C16 C15 C20 118.0(5) . . ?
C16 C15 C14 120.7(4) . . ?
C20 C15 C14 121.3(4) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.9(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 120.6(4) . . ?
C26 C21 S2 123.0(3) . . ?
C22 C21 S2 116.3(4) . . ?
N2 C22 C23 125.6(4) . . ?
N2 C22 C21 114.1(4) . . ?
C23 C22 C21 120.3(4) . . ?
C24 C23 C22 118.0(4) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 122.3(5) . . ?
C23 C24 S4 129.0(4) . . ?
C25 C24 S4 108.7(4) . . ?
C26 C25 N4 125.1(4) . . ?
C26 C25 C24 119.8(5) . . ?
N4 C25 C24 115.1(4) . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
N2 C27 C28 111.3(3) . . ?
N2 C27 C7 107.6(3) . . ?
C28 C27 C7 110.3(4) . . ?
N2 C27 H27 109.2 . . ?
C28 C27 H27 109.2 . . ?
C7 C27 H27 109.2 . . ?
C33 C28 C29 118.5(5) . . ?
C33 C28 C27 120.2(4) . . ?
C29 C28 C27 121.3(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
N4 C34 C35 124.2(4) . . ?
N4 C34 S4 115.5(4) . . ?
C35 C34 S4 120.3(4) . . ?
C36 C35 C40 118.9(5) . . ?
C36 C35 C34 119.7(5) . . ?
C40 C35 C34 121.4(5) . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.2(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 118.4(6) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C35 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
Cl6 C41 Cl1 125.4(17) . . ?
Cl6 C41 Cl2 112.6(16) . . ?
Cl1 C41 Cl2 14.2(17) . . ?
Cl6 C41 Cl3 96.9(19) . . ?
Cl1 C41 Cl3 34(2) . . ?
Cl2 C41 Cl3 19.9(15) . . ?
Cl6 C41 Cl5 23.4(9) . . ?
Cl1 C41 Cl5 131.4(15) . . ?
Cl2 C41 Cl5 117.2(12) . . ?
Cl3 C41 Cl5 97.9(16) . . ?
Cl6 C41 Cl4 36.1(11) . . ?
Cl1 C41 Cl4 100.1(14) . . ?
Cl2 C41 Cl4 85.9(11) . . ?
Cl3 C41 Cl4 66.8(15) . . ?
Cl5 C41 Cl4 31.3(6) . . ?
Cl9 C42 Cl12 126.7(14) . . ?
Cl9 C42 Cl8 20.5(10) . . ?
Cl12 C42 Cl8 110.7(12) . . ?
Cl9 C42 Cl11 127.5(13) . . ?
Cl12 C42 Cl11 4(2) . . ?
Cl8 C42 Cl11 110.6(12) . . ?
Cl9 C42 Cl10 123.3(13) . . ?
Cl12 C42 Cl10 17.8(17) . . ?
Cl8 C42 Cl10 104.0(11) . . ?
Cl11 C42 Cl10 14.1(16) . . ?
Cl9 C42 Cl7 38.3(9) . . ?
Cl12 C42 Cl7 99.3(12) . . ?
Cl8 C42 Cl7 18.3(8) . . ?
Cl11 C42 Cl7 98.2(11) . . ?
Cl10 C42 Cl7 89.1(9) . . ?
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 N2 1.798(4) . ?
Ni1 N1 1.802(4) . ?
Ni1 S1 2.112(2) . ?
Ni1 S2 2.1129(18) . ?
Cl1 Cl3 0.95(6) . ?
Cl1 C41 1.49(3) . ?
Cl2 Cl3 0.58(5) . ?
Cl2 C41 1.650(19) . ?
Cl3 C41 1.71(5) . ?
Cl3 Cl4 2.19(4) . ?
Cl3 Cl6 2.33(5) . ?
Cl4 Cl5 1.14(2) . ?
Cl4 Cl6 1.35(2) . ?
Cl4 C41 2.196(19) . ?
Cl5 Cl6 0.825(19) . ?
Cl5 C41 1.89(2) . ?
Cl6 C41 1.39(2) . ?
Cl7 Cl8 0.790(18) . ?
Cl7 Cl9 1.39(3) . ?
Cl7 Cl7 2.14(2) 2_666 ?
Cl7 C42 2.189(15) . ?
Cl8 Cl9 0.61(3) . ?
Cl8 C42 1.687(19) . ?
Cl9 C42 1.426(18) . ?
Cl10 Cl12 0.60(4) . ?
Cl10 C42 1.78(3) . ?
Cl11 C42 1.692(18) . ?
Cl12 C42 1.44(2) . ?
S1 C1 1.723(5) . ?
S2 C21 1.716(5) . ?
S3 C4 1.719(5) . ?
S3 C14 1.743(5) . ?
S4 C24 1.721(5) . ?
S4 C34 1.756(5) . ?
N1 C2 1.350(6) . ?
N1 C7 1.464(5) . ?
N2 C22 1.354(6) . ?
N2 C27 1.469(5) . ?
N3 C14 1.274(6) . ?
N3 C5 1.363(6) . ?
N4 C34 1.283(6) . ?
N4 C25 1.380(6) . ?
C1 C6 1.385(6) . ?
C1 C2 1.421(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.352(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(6) . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.511(6) . ?
C7 C27 1.536(6) . ?
C7 H25 1.0000 . ?
C8 C9 1.360(7) . ?
C8 C13 1.384(6) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.341(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.461(7) . ?
C15 C16 1.375(7) . ?
C15 C20 1.382(7) . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(7) . ?
C21 C22 1.424(6) . ?
C22 C23 1.379(6) . ?
C23 C24 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(6) . ?
C25 C26 1.365(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.501(7) . ?
C27 H27 1.0000 . ?
C28 C33 1.384(6) . ?
C28 C29 1.392(7) . ?
C29 C30 1.362(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.445(7) . ?
C35 C36 1.370(7) . ?
C35 C40 1.386(7) . ?
C36 C37 1.365(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
