#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313984.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_4313984
loop_
_publ_author_name
'Shi-Xia Liu'
'Stefan Dolder'
'Patrick Franz'
'Antonia Neels'
'Helen Stoeckli-Evans'
'Silvio Decurtins'
_publ_section_title
;
 Structural Studies of Transition Metal Complexes with
 4,5-Bis(2-pyridylmethylsulfanyl)-
 -4',5'-ethylenedithiotetrathiafulvalene: Probing Their Potential for the
 Construction of Multifunctional Molecular Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4801
_journal_page_last               4803
_journal_paper_doi               10.1021/ic034348h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21.5 H19 Cl5 N2 Ni S8'
_chemical_formula_weight         797.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.575(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.0117(9)
_cell_length_b                   8.4975(3)
_cell_length_c                   31.1483(13)
_cell_measurement_reflns_used    29660
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      0.00
_cell_volume                     5966.9(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46348
_diffrn_reflns_theta_full        27.21
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON99 (Spek, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1135P)²+2.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                9181
_reflns_number_total             13189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034348hsi20030626_115016.cif
_cod_data_source_block           l2u2c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21.50 H19 Cl5 N2 Ni S8'
_cod_database_code               4313984
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'
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 0.02847(3) 0.30441(8) 0.11902(2) 0.03453(16) Uani 1 1 d . . .
Cl1 Cl -0.05039(6) 0.18442(18) 0.14587(5) 0.0420(3) Uani 1 1 d . . .
Cl2 Cl -0.02629(6) 0.45072(16) 0.06093(5) 0.0415(3) Uani 1 1 d . . .
S1 S 0.11785(6) 0.41178(16) 0.09901(4) 0.0359(3) Uani 1 1 d . . .
S2 S 0.24724(6) 0.38480(19) 0.14176(5) 0.0423(3) Uani 1 1 d . . .
S3 S 0.38447(7) 0.4307(2) 0.19613(5) 0.0478(3) Uani 1 1 d . . .
S4 S 0.50682(8) 0.5013(3) 0.23948(6) 0.0625(5) Uani 1 1 d . . .
S5 S 0.46675(7) 0.3214(2) 0.33169(5) 0.0518(4) Uani 1 1 d . . .
S6 S 0.35312(7) 0.2621(2) 0.27105(6) 0.0559(4) Uani 1 1 d . . .
S7 S 0.22093(6) 0.2118(2) 0.21836(5) 0.0462(3) Uani 1 1 d . . .
S8 S 0.09351(6) 0.16752(18) 0.17827(5) 0.0414(3) Uani 1 1 d . . .
N1 N 0.0427(2) 0.1195(5) 0.07682(14) 0.0341(9) Uani 1 1 d . . .
N2 N 0.0376(2) 0.4844(6) 0.16737(17) 0.0469(12) Uani 1 1 d . . .
C1 C 0.0127(3) -0.0159(7) 0.07536(19) 0.0409(12) Uani 1 1 d . . .
H1A H -0.0164 -0.0256 0.0921 0.049 Uiso 1 1 calc R . .
C2 C 0.0232(3) -0.1418(7) 0.0499(2) 0.0460(14) Uani 1 1 d . . .
H2A H 0.0014 -0.2340 0.0494 0.055 Uiso 1 1 calc R . .
C3 C 0.0667(3) -0.1290(8) 0.0253(2) 0.0490(14) Uani 1 1 d . . .
H3A H 0.0748 -0.2127 0.0081 0.059 Uiso 1 1 calc R . .
C4 C 0.0977(3) 0.0099(7) 0.02657(18) 0.0434(13) Uani 1 1 d . . .
H4A H 0.1270 0.0216 0.0101 0.052 Uiso 1 1 calc R . .
C5 C 0.0848(2) 0.1325(7) 0.05264(17) 0.0366(11) Uani 1 1 d . . .
C6 C 0.1157(3) 0.2872(7) 0.05141(18) 0.0424(13) Uani 1 1 d . . .
H6A H 0.0961 0.3445 0.0256 0.051 Uiso 1 1 calc R . .
H6B H 0.1561 0.2670 0.0482 0.051 Uiso 1 1 calc R . .
C7 C 0.1732(2) 0.3322(7) 0.14062(18) 0.0378(11) Uani 1 1 d . . .
C8 C 0.2739(3) 0.3158(8) 0.1956(2) 0.0442(13) Uani 1 1 d . . .
C9 C 0.3293(3) 0.3355(8) 0.2178(2) 0.0441(13) Uani 1 1 d . . .
C10 C 0.4381(3) 0.4184(8) 0.2446(2) 0.0464(13) Uani 1 1 d . . .
C11 C 0.5380(3) 0.5304(10) 0.2966(3) 0.0627(18) Uani 1 1 d . . .
H11A H 0.5783 0.5686 0.2995 0.075 Uiso 1 1 calc R . .
H11B H 0.5154 0.6110 0.3080 0.075 Uiso 1 1 calc R . .
C12 C 0.5387(3) 0.3842(9) 0.3239(2) 0.0544(16) Uani 1 1 d . . .
H12A H 0.5638 0.4029 0.3524 0.065 Uiso 1 1 calc R . .
H12B H 0.5564 0.2995 0.3101 0.065 Uiso 1 1 calc R . .
C13 C 0.4239(2) 0.3471(7) 0.27919(19) 0.0422(12) Uani 1 1 d . . .
C14 C 0.1620(2) 0.2492(7) 0.17529(18) 0.0368(11) Uani 1 1 d . . .
C15 C 0.0720(3) 0.2817(9) 0.22164(19) 0.0523(16) Uani 1 1 d . . .
H15B H 0.0372 0.2340 0.2294 0.063 Uiso 1 1 calc R . .
H15A H 0.1038 0.2778 0.2473 0.063 Uiso 1 1 calc R . .
C16 C 0.0585(3) 0.4522(9) 0.2093(2) 0.0523(17) Uani 1 1 d . . .
C17 C 0.0664(3) 0.5656(11) 0.2414(3) 0.063(2) Uani 1 1 d . . .
H17A H 0.0802 0.5379 0.2706 0.076 Uiso 1 1 calc R . .
C18 C 0.0542(4) 0.7162(12) 0.2305(3) 0.081(3) Uani 1 1 d . . .
H18A H 0.0604 0.7941 0.2519 0.097 Uiso 1 1 calc R . .
C19 C 0.0325(4) 0.7548(10) 0.1875(3) 0.077(3) Uani 1 1 d . . .
H19A H 0.0230 0.8584 0.1792 0.093 Uiso 1 1 calc R . .
C20 C 0.0248(4) 0.6330(8) 0.1563(3) 0.0604(19) Uani 1 1 d . . .
H20A H 0.0104 0.6574 0.1270 0.072 Uiso 1 1 calc R . .
Ni2 Ni 0.32263(3) 0.48826(8) 0.48326(2) 0.03325(16) Uani 1 1 d . . .
Cl3 Cl 0.26284(6) 0.34585(17) 0.52361(5) 0.0423(3) Uani 1 1 d . . .
Cl4 Cl 0.39506(6) 0.58077(19) 0.54274(4) 0.0443(3) Uani 1 1 d . . .
S9 S 0.37658(6) 0.63075(17) 0.43643(4) 0.0359(3) Uani 1 1 d . . .
S10 S 0.35852(6) 0.6639(2) 0.33848(5) 0.0442(3) Uani 1 1 d . . .
S11 S 0.33030(6) 0.8040(2) 0.24075(5) 0.0464(4) Uani 1 1 d . . .
S12 S 0.30590(7) 0.9690(2) 0.15326(5) 0.0485(4) Uani 1 1 d . . .
S13 S 0.17173(6) 0.8217(2) 0.13875(5) 0.0423(3) Uani 1 1 d . . .
S14 S 0.21053(6) 0.66186(19) 0.22502(5) 0.0425(3) Uani 1 1 d . . .
S15 S 0.24125(6) 0.5073(2) 0.32323(4) 0.0443(3) Uani 1 1 d . . .
S16 S 0.25445(6) 0.40723(16) 0.41716(4) 0.0346(3) Uani 1 1 d . . .
N3 N 0.3784(2) 0.3043(6) 0.47179(15) 0.0398(10) Uani 1 1 d . . .
N4 N 0.26310(19) 0.6771(5) 0.47973(14) 0.0332(9) Uani 1 1 d . . .
C21 C 0.3683(3) 0.1554(8) 0.4822(2) 0.0499(15) Uani 1 1 d . . .
H21A H 0.3348 0.1345 0.4938 0.060 Uiso 1 1 calc R . .
C22 C 0.4046(4) 0.0317(9) 0.4769(3) 0.066(2) Uani 1 1 d . . .
H22A H 0.3972 -0.0690 0.4862 0.079 Uiso 1 1 calc R . .
C23 C 0.4525(4) 0.0612(9) 0.4574(3) 0.067(2) Uani 1 1 d . . .
H23A H 0.4763 -0.0213 0.4514 0.081 Uiso 1 1 calc R . .
C24 C 0.4648(3) 0.2129(9) 0.4468(2) 0.0565(17) Uani 1 1 d . . .
H24A H 0.4978 0.2350 0.4349 0.068 Uiso 1 1 calc R . .
C25 C 0.4267(2) 0.3336(8) 0.45440(18) 0.0413(12) Uani 1 1 d . . .
C26 C 0.4398(2) 0.4972(8) 0.44301(19) 0.0416(12) Uani 1 1 d . . .
H26A H 0.4545 0.4957 0.4159 0.050 Uiso 1 1 calc R . .
H26B H 0.4712 0.5382 0.4658 0.050 Uiso 1 1 calc R . .
C27 C 0.3347(2) 0.5879(7) 0.38435(17) 0.0359(11) Uani 1 1 d . . .
C28 C 0.2903(2) 0.6323(8) 0.30247(18) 0.0416(12) Uani 1 1 d . . .
C29 C 0.2777(2) 0.6934(7) 0.26190(17) 0.0394(12) Uani 1 1 d . . .
C30 C 0.2805(2) 0.8582(7) 0.19289(17) 0.0395(12) Uani 1 1 d . . .
C31 C 0.2808(3) 0.8348(9) 0.1086(2) 0.0493(14) Uani 1 1 d . . .
H31A H 0.2972 0.8668 0.0836 0.059 Uiso 1 1 calc R . .
H31B H 0.2956 0.7302 0.1172 0.059 Uiso 1 1 calc R . .
C32 C 0.2145(3) 0.8289(12) 0.0954(2) 0.063(2) Uani 1 1 d . . .
H32A H 0.2041 0.7370 0.0769 0.075 Uiso 1 1 calc R . .
H32B H 0.2017 0.9206 0.0774 0.075 Uiso 1 1 calc R . .
C33 C 0.2264(2) 0.7928(7) 0.18569(17) 0.0360(11) Uani 1 1 d . . .
C34 C 0.2816(2) 0.5151(6) 0.37710(17) 0.0356(11) Uani 1 1 d . . .
C35 C 0.1920(2) 0.5229(7) 0.42603(19) 0.0406(12) Uani 1 1 d . . .
H35A H 0.1686 0.5533 0.3978 0.049 Uiso 1 1 calc R . .
H35B H 0.1672 0.4577 0.4406 0.049 Uiso 1 1 calc R . .
C36 C 0.2091(2) 0.6697(7) 0.45315(17) 0.0367(11) Uani 1 1 d . . .
C37 C 0.1679(3) 0.7891(8) 0.4514(2) 0.0447(13) Uani 1 1 d . . .
H37A H 0.1308 0.7800 0.4331 0.054 Uiso 1 1 calc R . .
C38 C 0.1818(3) 0.9215(8) 0.4769(2) 0.0489(14) Uani 1 1 d . . .
H38A H 0.1548 1.0035 0.4758 0.059 Uiso 1 1 calc R . .
C39 C 0.2378(3) 0.9290(7) 0.5044(2) 0.0425(12) Uani 1 1 d . . .
H39A H 0.2485 1.0156 0.5225 0.051 Uiso 1 1 calc R . .
C40 C 0.2766(2) 0.8061(7) 0.50426(18) 0.0381(11) Uani 1 1 d . . .
H40A H 0.3141 0.8131 0.5221 0.046 Uiso 1 1 calc R . .
Cl5 Cl 0.48506(10) 0.2797(3) 0.11418(9) 0.0820(6) Uani 1 1 d . . .
Cl6 Cl 0.38953(11) 0.5013(3) 0.08671(6) 0.0726(6) Uani 1 1 d . . .
C41 C 0.4081(4) 0.3003(9) 0.0951(2) 0.0628(19) Uani 1 1 d . . .
H41A H 0.3871 0.2562 0.1164 0.075 Uiso 1 1 calc R . .
H41B H 0.3961 0.2431 0.0679 0.075 Uiso 1 1 calc R . .
Cl7 Cl 0.26222(13) -0.0572(4) 0.38784(11) 0.1031(9) Uani 1 1 d . . .
Cl8 Cl 0.35855(16) 0.1215(5) 0.36804(10) 0.1241(12) Uani 1 1 d . . .
C42 C 0.2863(5) 0.0441(14) 0.3479(4) 0.097(3) Uani 1 1 d . . .
H42A H 0.2591 0.1295 0.3377 0.117 Uiso 1 1 calc R . .
H42B H 0.2873 -0.0251 0.3233 0.117 Uiso 1 1 calc R . .
Cl9 Cl 0.1530(3) -0.0370(7) 0.2972(2) 0.1067(13) Uiso 0.50 1 d PG A 1
Cl10 Cl 0.1265(3) 0.2324(6) 0.34662(19) 0.0926(11) Uiso 0.50 1 d PG A 1
C43 C 0.1216(15) 0.0253(7) 0.3414(8) 0.118(5) Uiso 0.50 1 d PG A 1
H43A H 0.1394 -0.0207 0.3689 0.050 Uiso 0.50 1 d P B 1
H43B H 0.0790 -0.0035 0.3352 0.050 Uiso 0.50 1 d P C 1
Cl11 Cl 0.1067(3) 0.2722(8) 0.3527(2) 0.0926(11) Uiso 0.50 1 d P D 2
Cl12 Cl 0.1360(3) 0.0170(9) 0.3016(2) 0.1067(13) Uiso 0.50 1 d P D 2
C44 C 0.1239(16) 0.070(4) 0.3497(11) 0.118(5) Uiso 0.50 1 d P D 2
H44A H 0.0866 0.0094 0.3571 0.050 Uiso 0.50 1 d P E 2
H44B H 0.1546 0.0397 0.3743 0.050 Uiso 0.50 1 d P F 2
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N1 Ni1 N2 165.52(19) . . ?
N1 Ni1 Cl2 92.33(12) . . ?
N2 Ni1 Cl2 97.27(17) . . ?
N1 Ni1 Cl1 97.16(13) . . ?
N2 Ni1 Cl1 91.90(13) . . ?
Cl2 Ni1 Cl1 99.74(5) . . ?
N1 Ni1 S8 88.15(12) . . ?
N2 Ni1 S8 81.26(17) . . ?
Cl2 Ni1 S8 174.45(5) . . ?
Cl1 Ni1 S8 85.67(5) . . ?
N1 Ni1 S1 82.85(13) . . ?
N2 Ni1 S1 86.76(13) . . ?
Cl2 Ni1 S1 87.40(5) . . ?
Cl1 Ni1 S1 172.84(6) . . ?
S8 Ni1 S1 87.17(5) . . ?
C7 S1 C6 106.0(3) . . ?
C7 S1 Ni1 101.00(18) . . ?
C6 S1 Ni1 95.98(19) . . ?
C7 S2 C8 94.9(3) . . ?
C10 S3 C9 94.6(3) . . ?
C10 S4 C11 98.8(3) . . ?
C13 S5 C12 101.5(3) . . ?
C9 S6 C13 95.4(3) . . ?
C14 S7 C8 95.4(3) . . ?
C14 S8 C15 102.2(3) . . ?
C14 S8 Ni1 101.2(2) . . ?
C15 S8 Ni1 95.3(2) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Ni1 121.1(4) . . ?
C5 N1 Ni1 120.4(4) . . ?
C20 N2 C16 118.1(6) . . ?
C20 N2 Ni1 121.0(5) . . ?
C16 N2 Ni1 120.9(5) . . ?
N1 C1 C2 122.4(6) . . ?
C1 C2 C3 119.2(6) . . ?
C4 C3 C2 118.7(6) . . ?
C3 C4 C5 119.4(6) . . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 119.0(5) . . ?
C4 C5 C6 119.0(5) . . ?
C5 C6 S1 115.2(4) . . ?
C14 C7 S2 117.1(4) . . ?
C14 C7 S1 124.0(4) . . ?
S2 C7 S1 118.3(3) . . ?
C9 C8 S7 121.3(5) . . ?
C9 C8 S2 124.4(5) . . ?
S7 C8 S2 114.3(3) . . ?
C8 C9 S3 123.3(5) . . ?
C8 C9 S6 122.1(5) . . ?
S3 C9 S6 114.6(3) . . ?
C13 C10 S3 118.6(5) . . ?
C13 C10 S4 128.5(5) . . ?
S3 C10 S4 112.8(4) . . ?
C12 C11 S4 113.8(5) . . ?
C11 C12 S5 114.5(5) . . ?
C10 C13 S5 129.0(5) . . ?
C10 C13 S6 116.2(5) . . ?
S5 C13 S6 114.7(3) . . ?
C7 C14 S7 117.7(4) . . ?
C7 C14 S8 124.7(4) . . ?
S7 C14 S8 117.5(3) . . ?
C16 C15 S8 113.3(4) . . ?
N2 C16 C17 122.8(8) . . ?
N2 C16 C15 117.6(5) . . ?
C17 C16 C15 119.7(7) . . ?
C18 C17 C16 119.6(8) . . ?
C17 C18 C19 119.5(7) . . ?
C18 C19 C20 118.0(9) . . ?
N2 C20 C19 122.0(8) . . ?
N3 Ni2 N4 167.42(18) . . ?
N3 Ni2 Cl4 91.27(14) . . ?
N4 Ni2 Cl4 97.87(13) . . ?
N3 Ni2 Cl3 98.61(14) . . ?
N4 Ni2 Cl3 88.62(12) . . ?
Cl4 Ni2 Cl3 98.47(6) . . ?
N3 Ni2 S9 82.23(14) . . ?
N4 Ni2 S9 89.67(12) . . ?
Cl4 Ni2 S9 86.54(5) . . ?
Cl3 Ni2 S9 174.89(6) . . ?
N3 Ni2 S16 87.56(14) . . ?
N4 Ni2 S16 82.43(12) . . ?
Cl4 Ni2 S16 173.84(6) . . ?
Cl3 Ni2 S16 87.69(5) . . ?
S9 Ni2 S16 87.31(5) . . ?
C27 S9 C26 104.6(3) . . ?
C27 S9 Ni2 101.60(19) . . ?
C26 S9 Ni2 96.61(19) . . ?
C27 S10 C28 94.5(3) . . ?
C30 S11 C29 94.4(3) . . ?
C30 S12 C31 95.9(3) . . ?
C33 S13 C32 102.7(3) . . ?
C33 S14 C29 94.7(3) . . ?
C34 S15 C28 94.2(3) . . ?
C34 S16 C35 103.4(3) . . ?
C34 S16 Ni2 101.12(19) . . ?
C35 S16 Ni2 96.58(19) . . ?
C21 N3 C25 117.8(5) . . ?
C21 N3 Ni2 121.4(4) . . ?
C25 N3 Ni2 120.7(4) . . ?
C40 N4 C36 117.9(5) . . ?
C40 N4 Ni2 121.6(4) . . ?
C36 N4 Ni2 120.5(4) . . ?
N3 C21 C22 123.8(6) . . ?
C21 C22 C23 118.1(7) . . ?
C24 C23 C22 119.6(7) . . ?
C23 C24 C25 118.8(6) . . ?
N3 C25 C24 121.7(6) . . ?
N3 C25 C26 119.4(5) . . ?
C24 C25 C26 119.0(5) . . ?
C25 C26 S9 114.6(4) . . ?
C34 C27 S9 124.2(4) . . ?
C34 C27 S10 117.0(4) . . ?
S9 C27 S10 118.4(3) . . ?
C29 C28 S10 122.5(5) . . ?
C29 C28 S15 123.0(5) . . ?
S10 C28 S15 114.4(3) . . ?
C28 C29 S14 123.6(5) . . ?
C28 C29 S11 121.6(4) . . ?
S14 C29 S11 114.8(3) . . ?
C33 C30 S12 122.5(4) . . ?
C33 C30 S11 117.4(4) . . ?
S12 C30 S11 119.3(3) . . ?
C32 C31 S12 112.6(5) . . ?
C31 C32 S13 117.9(5) . . ?
C30 C33 S13 124.8(4) . . ?
C30 C33 S14 117.7(4) . . ?
S13 C33 S14 117.4(3) . . ?
C27 C34 S15 117.9(4) . . ?
C27 C34 S16 124.0(4) . . ?
S15 C34 S16 117.7(3) . . ?
C36 C35 S16 114.1(4) . . ?
N4 C36 C37 121.9(5) . . ?
N4 C36 C35 119.0(5) . . ?
C37 C36 C35 119.0(5) . . ?
C38 C37 C36 120.0(6) . . ?
C37 C38 C39 118.0(6) . . ?
C40 C39 C38 118.8(6) . . ?
N4 C40 C39 123.3(5) . . ?
Cl5 C41 Cl6 110.1(5) . . ?
Cl7 C42 Cl8 110.4(7) . . ?
Cl9 C43 Cl10 110.0 . . ?
Cl12 C44 Cl11 113.1(18) . . ?
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 N1 2.116(4) . ?
Ni1 N2 2.127(5) . ?
Ni1 Cl2 2.3436(16) . ?
Ni1 Cl1 2.3752(14) . ?
Ni1 S8 2.4270(16) . ?
Ni1 S1 2.4424(14) . ?
S1 C7 1.760(6) . ?
S1 C6 1.814(6) . ?
S2 C7 1.754(5) . ?
S2 C8 1.767(6) . ?
S3 C10 1.750(7) . ?
S3 C9 1.751(6) . ?
S4 C10 1.766(6) . ?
S4 C11 1.798(8) . ?
S5 C13 1.745(6) . ?
S5 C12 1.801(7) . ?
S6 C9 1.753(7) . ?
S6 C13 1.753(6) . ?
S7 C14 1.735(6) . ?
S7 C8 1.766(6) . ?
S8 C14 1.740(5) . ?
S8 C15 1.811(7) . ?
N1 C1 1.338(7) . ?
N1 C5 1.345(7) . ?
N2 C20 1.326(10) . ?
N2 C16 1.327(9) . ?
C1 C2 1.382(9) . ?
C2 C3 1.382(10) . ?
C3 C4 1.375(9) . ?
C4 C5 1.389(8) . ?
C5 C6 1.499(8) . ?
C7 C14 1.358(8) . ?
C8 C9 1.334(8) . ?
C10 C13 1.334(9) . ?
C11 C12 1.503(11) . ?
C15 C16 1.515(11) . ?
C16 C17 1.375(9) . ?
C17 C18 1.339(14) . ?
C18 C19 1.374(15) . ?
C19 C20 1.407(10) . ?
Ni2 N3 2.098(5) . ?
Ni2 N4 2.099(4) . ?
Ni2 Cl4 2.3640(15) . ?
Ni2 Cl3 2.3729(14) . ?
Ni2 S9 2.4212(14) . ?
Ni2 S16 2.4247(14) . ?
S9 C27 1.751(5) . ?
S9 C26 1.824(6) . ?
S10 C27 1.752(5) . ?
S10 C28 1.758(6) . ?
S11 C30 1.750(6) . ?
S11 C29 1.761(6) . ?
S12 C30 1.744(6) . ?
S12 C31 1.802(7) . ?
S13 C33 1.744(5) . ?
S13 C32 1.826(7) . ?
S14 C33 1.747(6) . ?
S14 C29 1.751(6) . ?
S15 C34 1.748(6) . ?
S15 C28 1.764(6) . ?
S16 C34 1.761(5) . ?
S16 C35 1.807(6) . ?
N3 C21 1.338(8) . ?
N3 C25 1.355(7) . ?
N4 C40 1.337(7) . ?
N4 C36 1.350(7) . ?
C21 C22 1.372(10) . ?
C22 C23 1.387(11) . ?
C23 C24 1.373(11) . ?
C24 C25 1.399(9) . ?
C25 C26 1.480(9) . ?
C27 C34 1.348(8) . ?
C28 C29 1.343(8) . ?
C30 C33 1.340(8) . ?
C31 C32 1.498(9) . ?
C35 C36 1.514(8) . ?
C36 C37 1.382(8) . ?
C37 C38 1.377(9) . ?
C38 C39 1.397(9) . ?
C39 C40 1.374(8) . ?
Cl5 C41 1.760(8) . ?
Cl6 C41 1.767(8) . ?
Cl7 C42 1.696(11) . ?
Cl8 C42 1.780(12) . ?
Cl9 C43 1.7603 . ?
Cl10 C43 1.7682 . ?
Cl11 C44 1.77(3) . ?
Cl12 C44 1.64(3) . ?
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
N1 Ni1 S1 C7 -91.0(2) . . . . ?
N2 Ni1 S1 C7 78.9(3) . . . . ?
Cl2 Ni1 S1 C7 176.36(19) . . . . ?
Cl1 Ni1 S1 C7 -0.5(5) . . . . ?
S8 Ni1 S1 C7 -2.47(19) . . . . ?
N1 Ni1 S1 C6 16.6(2) . . . . ?
N2 Ni1 S1 C6 -173.5(3) . . . . ?
Cl2 Ni1 S1 C6 -76.1(2) . . . . ?
Cl1 Ni1 S1 C6 107.1(5) . . . . ?
S8 Ni1 S1 C6 105.1(2) . . . . ?
N1 Ni1 S8 C14 90.9(2) . . . . ?
N2 Ni1 S8 C14 -79.2(2) . . . . ?
Cl2 Ni1 S8 C14 -4.2(7) . . . . ?
Cl1 Ni1 S8 C14 -171.82(19) . . . . ?
S1 Ni1 S8 C14 7.93(19) . . . . ?
N1 Ni1 S8 C15 -165.5(3) . . . . ?
N2 Ni1 S8 C15 24.4(3) . . . . ?
Cl2 Ni1 S8 C15 99.4(7) . . . . ?
Cl1 Ni1 S8 C15 -68.2(2) . . . . ?
S1 Ni1 S8 C15 111.5(2) . . . . ?
N2 Ni1 N1 C1 123.9(7) . . . . ?
Cl2 Ni1 N1 C1 -104.5(4) . . . . ?
Cl1 Ni1 N1 C1 -4.4(4) . . . . ?
S8 Ni1 N1 C1 81.0(4) . . . . ?
S1 Ni1 N1 C1 168.4(4) . . . . ?
N2 Ni1 N1 C5 -52.3(9) . . . . ?
Cl2 Ni1 N1 C5 79.3(4) . . . . ?
Cl1 Ni1 N1 C5 179.4(4) . . . . ?
S8 Ni1 N1 C5 -95.2(4) . . . . ?
S1 Ni1 N1 C5 -7.8(4) . . . . ?
N1 Ni1 N2 C20 117.9(8) . . . . ?
Cl2 Ni1 N2 C20 -13.2(5) . . . . ?
Cl1 Ni1 N2 C20 -113.3(5) . . . . ?
S8 Ni1 N2 C20 161.4(5) . . . . ?
S1 Ni1 N2 C20 73.8(5) . . . . ?
N1 Ni1 N2 C16 -59.3(9) . . . . ?
Cl2 Ni1 N2 C16 169.5(4) . . . . ?
Cl1 Ni1 N2 C16 69.5(4) . . . . ?
S8 Ni1 N2 C16 -15.9(4) . . . . ?
S1 Ni1 N2 C16 -103.5(4) . . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
Ni1 N1 C1 C2 -176.5(4) . . . . ?
N1 C1 C2 C3 0.6(9) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
Ni1 N1 C5 C4 176.1(4) . . . . ?
C1 N1 C5 C6 175.6(5) . . . . ?
Ni1 N1 C5 C6 -8.1(7) . . . . ?
C3 C4 C5 N1 0.1(8) . . . . ?
C3 C4 C5 C6 -175.7(5) . . . . ?
N1 C5 C6 S1 25.9(7) . . . . ?
C4 C5 C6 S1 -158.2(4) . . . . ?
C7 S1 C6 C5 77.0(5) . . . . ?
Ni1 S1 C6 C5 -26.3(5) . . . . ?
C8 S2 C7 C14 -6.4(5) . . . . ?
C8 S2 C7 S1 165.2(4) . . . . ?
C6 S1 C7 C14 -105.6(5) . . . . ?
Ni1 S1 C7 C14 -6.1(5) . . . . ?
C6 S1 C7 S2 83.4(4) . . . . ?
Ni1 S1 C7 S2 -177.1(3) . . . . ?
C14 S7 C8 C9 175.0(6) . . . . ?
C14 S7 C8 S2 -6.3(4) . . . . ?
C7 S2 C8 C9 -173.8(6) . . . . ?
C7 S2 C8 S7 7.5(4) . . . . ?
S7 C8 C9 S3 177.4(4) . . . . ?
S2 C8 C9 S3 -1.2(9) . . . . ?
S7 C8 C9 S6 -0.8(8) . . . . ?
S2 C8 C9 S6 -179.3(4) . . . . ?
C10 S3 C9 C8 176.3(6) . . . . ?
C10 S3 C9 S6 -5.4(4) . . . . ?
C13 S6 C9 C8 -174.7(6) . . . . ?
C13 S6 C9 S3 7.0(4) . . . . ?
C9 S3 C10 C13 1.0(6) . . . . ?
C9 S3 C10 S4 179.3(4) . . . . ?
C11 S4 C10 C13 -21.5(7) . . . . ?
C11 S4 C10 S3 160.4(4) . . . . ?
C10 S4 C11 C12 53.8(6) . . . . ?
S4 C11 C12 S5 -71.1(7) . . . . ?
C13 S5 C12 C11 42.7(6) . . . . ?
S3 C10 C13 S5 -178.2(4) . . . . ?
S4 C10 C13 S5 3.8(10) . . . . ?
S3 C10 C13 S6 3.8(7) . . . . ?
S4 C10 C13 S6 -174.2(4) . . . . ?
C12 S5 C13 C10 -9.8(7) . . . . ?
C12 S5 C13 S6 168.3(4) . . . . ?
C9 S6 C13 C10 -6.4(6) . . . . ?
C9 S6 C13 S5 175.2(4) . . . . ?
S2 C7 C14 S7 3.1(6) . . . . ?
S1 C7 C14 S7 -168.0(3) . . . . ?
S2 C7 C14 S8 -172.9(3) . . . . ?
S1 C7 C14 S8 16.0(8) . . . . ?
C8 S7 C14 C7 2.0(5) . . . . ?
C8 S7 C14 S8 178.3(4) . . . . ?
C15 S8 C14 C7 -113.4(5) . . . . ?
Ni1 S8 C14 C7 -15.4(5) . . . . ?
C15 S8 C14 S7 70.6(4) . . . . ?
Ni1 S8 C14 S7 168.6(3) . . . . ?
C14 S8 C15 C16 68.0(5) . . . . ?
Ni1 S8 C15 C16 -34.7(4) . . . . ?
C20 N2 C16 C17 1.0(9) . . . . ?
Ni1 N2 C16 C17 178.4(4) . . . . ?
C20 N2 C16 C15 179.1(6) . . . . ?
Ni1 N2 C16 C15 -3.6(7) . . . . ?
S8 C15 C16 N2 29.6(7) . . . . ?
S8 C15 C16 C17 -152.2(5) . . . . ?
N2 C16 C17 C18 -1.6(9) . . . . ?
C15 C16 C17 C18 -179.7(6) . . . . ?
C16 C17 C18 C19 1.6(11) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C16 N2 C20 C19 -0.4(10) . . . . ?
Ni1 N2 C20 C19 -177.8(5) . . . . ?
C18 C19 C20 N2 0.4(11) . . . . ?
N3 Ni2 S9 C27 87.4(2) . . . . ?
N4 Ni2 S9 C27 -83.0(2) . . . . ?
Cl4 Ni2 S9 C27 179.1(2) . . . . ?
Cl3 Ni2 S9 C27 -12.5(7) . . . . ?
S16 Ni2 S9 C27 -0.52(19) . . . . ?
N3 Ni2 S9 C26 -19.1(2) . . . . ?
N4 Ni2 S9 C26 170.6(2) . . . . ?
Cl4 Ni2 S9 C26 72.7(2) . . . . ?
Cl3 Ni2 S9 C26 -118.9(7) . . . . ?
S16 Ni2 S9 C26 -107.0(2) . . . . ?
N3 Ni2 S16 C34 -87.6(2) . . . . ?
N4 Ni2 S16 C34 84.8(2) . . . . ?
Cl4 Ni2 S16 C34 -8.5(6) . . . . ?
Cl3 Ni2 S16 C34 173.67(19) . . . . ?
S9 Ni2 S16 C34 -5.28(19) . . . . ?
N3 Ni2 S16 C35 167.3(2) . . . . ?
N4 Ni2 S16 C35 -20.3(2) . . . . ?
Cl4 Ni2 S16 C35 -113.6(6) . . . . ?
Cl3 Ni2 S16 C35 68.6(2) . . . . ?
S9 Ni2 S16 C35 -110.4(2) . . . . ?
N4 Ni2 N3 C21 -116.8(8) . . . . ?
Cl4 Ni2 N3 C21 106.5(5) . . . . ?
Cl3 Ni2 N3 C21 7.7(5) . . . . ?
S9 Ni2 N3 C21 -167.2(5) . . . . ?
S16 Ni2 N3 C21 -79.6(5) . . . . ?
N4 Ni2 N3 C25 64.7(10) . . . . ?
Cl4 Ni2 N3 C25 -72.0(4) . . . . ?
Cl3 Ni2 N3 C25 -170.8(4) . . . . ?
S9 Ni2 N3 C25 14.3(4) . . . . ?
S16 Ni2 N3 C25 102.0(4) . . . . ?
N3 Ni2 N4 C40 -129.6(8) . . . . ?
Cl4 Ni2 N4 C40 6.7(4) . . . . ?
Cl3 Ni2 N4 C40 105.0(4) . . . . ?
S9 Ni2 N4 C40 -79.8(4) . . . . ?
S16 Ni2 N4 C40 -167.1(4) . . . . ?
N3 Ni2 N4 C36 52.1(10) . . . . ?
Cl4 Ni2 N4 C36 -171.7(4) . . . . ?
Cl3 Ni2 N4 C36 -73.3(4) . . . . ?
S9 Ni2 N4 C36 101.9(4) . . . . ?
S16 Ni2 N4 C36 14.5(4) . . . . ?
C25 N3 C21 C22 1.0(10) . . . . ?
Ni2 N3 C21 C22 -177.5(6) . . . . ?
N3 C21 C22 C23 -3.7(13) . . . . ?
C21 C22 C23 C24 4.5(14) . . . . ?
C22 C23 C24 C25 -2.8(13) . . . . ?
C21 N3 C25 C24 0.9(9) . . . . ?
Ni2 N3 C25 C24 179.4(5) . . . . ?
C21 N3 C25 C26 -179.2(6) . . . . ?
Ni2 N3 C25 C26 -0.7(7) . . . . ?
C23 C24 C25 N3 0.0(11) . . . . ?
C23 C24 C25 C26 -179.9(7) . . . . ?
N3 C25 C26 S9 -19.8(7) . . . . ?
C24 C25 C26 S9 160.1(5) . . . . ?
C27 S9 C26 C25 -78.3(5) . . . . ?
Ni2 S9 C26 C25 25.6(4) . . . . ?
C26 S9 C27 C34 109.5(5) . . . . ?
Ni2 S9 C27 C34 9.5(5) . . . . ?
C26 S9 C27 S10 -78.4(4) . . . . ?
Ni2 S9 C27 S10 -178.5(3) . . . . ?
C28 S10 C27 C34 9.3(5) . . . . ?
C28 S10 C27 S9 -163.4(4) . . . . ?
C27 S10 C28 C29 168.5(6) . . . . ?
C27 S10 C28 S15 -14.1(4) . . . . ?
C34 S15 C28 C29 -169.0(6) . . . . ?
C34 S15 C28 S10 13.5(4) . . . . ?
S10 C28 C29 S14 179.1(4) . . . . ?
S15 C28 C29 S14 1.8(8) . . . . ?
S10 C28 C29 S11 2.8(8) . . . . ?
S15 C28 C29 S11 -174.5(3) . . . . ?
C33 S14 C29 C28 173.7(6) . . . . ?
C33 S14 C29 S11 -9.7(4) . . . . ?
C30 S11 C29 C28 -173.3(6) . . . . ?
C30 S11 C29 S14 10.0(4) . . . . ?
C31 S12 C30 C33 -45.3(6) . . . . ?
C31 S12 C30 S11 124.7(4) . . . . ?
C29 S11 C30 C33 -6.5(5) . . . . ?
C29 S11 C30 S12 -177.0(4) . . . . ?
C30 S12 C31 C32 68.9(5) . . . . ?
S12 C31 C32 S13 -43.3(8) . . . . ?
C33 S13 C32 C31 -9.1(8) . . . . ?
S12 C30 C33 S13 -6.0(8) . . . . ?
S11 C30 C33 S13 -176.1(3) . . . . ?
S12 C30 C33 S14 170.9(3) . . . . ?
S11 C30 C33 S14 0.8(7) . . . . ?
C32 S13 C33 C30 37.4(6) . . . . ?
C32 S13 C33 S14 -139.5(4) . . . . ?
C29 S14 C33 C30 5.5(5) . . . . ?
C29 S14 C33 S13 -177.4(3) . . . . ?
S9 C27 C34 S15 170.9(3) . . . . ?
S10 C27 C34 S15 -1.3(6) . . . . ?
S9 C27 C34 S16 -17.1(8) . . . . ?
S10 C27 C34 S16 170.7(3) . . . . ?
C28 S15 C34 C27 -7.4(5) . . . . ?
C28 S15 C34 S16 -179.9(3) . . . . ?
C35 S16 C34 C27 113.2(5) . . . . ?
Ni2 S16 C34 C27 13.6(5) . . . . ?
C35 S16 C34 S15 -74.8(4) . . . . ?
Ni2 S16 C34 S15 -174.4(3) . . . . ?
C34 S16 C35 C36 -75.9(5) . . . . ?
Ni2 S16 C35 C36 27.3(4) . . . . ?
C40 N4 C36 C37 -1.2(8) . . . . ?
Ni2 N4 C36 C37 177.2(4) . . . . ?
C40 N4 C36 C35 -178.2(5) . . . . ?
Ni2 N4 C36 C35 0.2(6) . . . . ?
S16 C35 C36 N4 -21.8(7) . . . . ?
S16 C35 C36 C37 161.1(5) . . . . ?
N4 C36 C37 C38 0.9(9) . . . . ?
C35 C36 C37 C38 177.9(6) . . . . ?
C36 C37 C38 C39 -0.9(9) . . . . ?
C37 C38 C39 C40 1.2(9) . . . . ?
C36 N4 C40 C39 1.5(8) . . . . ?
Ni2 N4 C40 C39 -176.8(4) . . . . ?
C38 C39 C40 N4 -1.6(9) . . . . ?
