#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:28:27 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549195.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_1549195
loop_
_publ_author_name
'Hachem, Hadi'
'Xu, Zijun'
'Bellec, Nathalie'
'Jeannin, Olivier'
'Auban-Senzier, Pascale'
'Guizouarn, Thierry'
'Fourmigué, Marc'
'Lorcy, Dominique'
_publ_section_title
;
 Neutral, closed-shell nickel bis(2-alkylthio-thiazole-4,5-dithiolate)
 complexes as single component molecular conductors.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6580
_journal_page_last               6589
_journal_paper_doi               10.1039/c8dt00818c
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H20 P, C10 H10 N2 Ni S8'
_chemical_formula_sum            'C34 H30 N2 Ni P S8'
_chemical_formula_weight         812.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-03-21T15:39:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.080(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.574(3)
_cell_length_b                   18.701(2)
_cell_length_c                   9.9430(15)
_cell_measurement_reflns_used    8635
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.39
_cell_measurement_wavelength     0.71073
_cell_volume                     3545.2(9)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.025318
_diffrn_orient_matrix_UB_12      0.001513
_diffrn_orient_matrix_UB_13      0.076752
_diffrn_orient_matrix_UB_21      -0.032112
_diffrn_orient_matrix_UB_22      0.037631
_diffrn_orient_matrix_UB_23      -0.050555
_diffrn_orient_matrix_UB_31      -0.032842
_diffrn_orient_matrix_UB_32      -0.03796
_diffrn_orient_matrix_UB_33      -0.047057
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.394
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+24.2830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0
_reflns_number_gt                3501
_reflns_number_total             4082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00818c2.cif
_cod_data_source_block           tppSEt
_cod_depositor_comments
'Adding full bibliography for 1549190--1549195.cif.'
_cod_original_cell_volume        3545.3(9)
_cod_database_code               1549195
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25 0.25 1 0.01393(16) Uani 1 2 d S . P . .
S1 S 0.17994(4) 0.33888(4) 0.93181(9) 0.01811(19) Uani 1 1 d . . . . .
S2 S 0.28338(4) 0.24352(4) 0.80609(8) 0.01786(19) Uani 1 1 d . . . . .
S3 S 0.23240(5) 0.33662(5) 0.54325(9) 0.0215(2) Uani 1 1 d . . . . .
S4 S 0.13796(7) 0.46131(7) 0.42451(14) 0.0492(4) Uani 1 1 d . . . . .
C1 C 0.23523(17) 0.31110(17) 0.7128(3) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.18908(17) 0.35259(17) 0.7647(3) 0.0168(6) Uani 1 1 d . . . . .
N3 N 0.15228(16) 0.40365(16) 0.6775(3) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.16940(19) 0.40141(18) 0.5591(4) 0.0212(7) Uani 1 1 d . . . . .
C5 C 0.1297(4) 0.4196(4) 0.2810(7) 0.0227(14) Uani 0.5 1 d . . P A -1
H5A H 0.12 0.4544 0.2039 0.027 Uiso 0.5 1 calc R U P A -1
H5B H 0.1741 0.3947 0.2791 0.027 Uiso 0.5 1 calc R U P A -1
C6 C 0.0707(5) 0.3657(4) 0.2617(10) 0.036(2) Uani 0.5 1 d . . P A -1
H6A H 0.0845 0.3261 0.3266 0.055 Uiso 0.5 1 calc R U P A -1
H6B H 0.0609 0.3474 0.1669 0.055 Uiso 0.5 1 calc R U P A -1
H6C H 0.0286 0.3888 0.279 0.055 Uiso 0.5 1 calc R U P A -1
C7 C 0.0650(4) 0.4989(4) 0.4724(8) 0.0265(16) Uani 0.5 1 d . . P A -2
H7A H 0.0353 0.4603 0.4968 0.032 Uiso 0.5 1 calc R U P A -2
H7B H 0.0809 0.5295 0.5548 0.032 Uiso 0.5 1 calc R U P A -2
C8 C 0.0217(4) 0.5437(4) 0.3543(9) 0.0276(16) Uani 0.5 1 d . . P A -2
H8A H 0.052 0.5792 0.3246 0.041 Uiso 0.5 1 calc R U P A -2
H8B H -0.016 0.5682 0.3863 0.041 Uiso 0.5 1 calc R U P A -2
H8C H 0.0013 0.5124 0.2765 0.041 Uiso 0.5 1 calc R U P A -2
P1 P 0.5 0.40807(7) 0.75 0.0242(3) Uani 1 2 d DS T P . .
C11A C 0.4831(4) 0.3436(3) 0.6201(6) 0.022(2) Uani 0.5 1 d DG U P B 1
C12A C 0.5308(3) 0.2880(3) 0.6266(5) 0.0233(15) Uani 0.5 1 d G U P B 1
H12A H 0.5712 0.2858 0.7006 0.028 Uiso 0.5 1 calc R U P B 1
C13A C 0.5196(3) 0.2355(3) 0.5250(6) 0.0277(15) Uani 0.5 1 d G U P B 1
H13A H 0.5522 0.1975 0.5295 0.033 Uiso 0.5 1 calc R U P B 1
C14A C 0.4606(3) 0.2386(3) 0.4168(6) 0.0277(15) Uani 0.5 1 d G U P B 1
H14A H 0.4529 0.2027 0.3474 0.033 Uiso 0.5 1 calc R U P B 1
C15A C 0.4128(3) 0.2943(3) 0.4103(6) 0.0269(17) Uani 0.5 1 d G U P B 1
H15A H 0.3725 0.2964 0.3363 0.032 Uiso 0.5 1 calc R U P B 1
C16A C 0.4241(4) 0.3467(3) 0.5119(7) 0.026(2) Uani 0.5 1 d G U P B 1
H16A H 0.3915 0.3848 0.5074 0.031 Uiso 0.5 1 calc R U P B 1
C11B C 0.4822(4) 0.3567(3) 0.5861(6) 0.0197(19) Uani 0.5 1 d DG U P B 2
C12B C 0.5283(3) 0.3038(3) 0.5645(5) 0.0231(16) Uani 0.5 1 d G U P B 2
H12B H 0.5719 0.2975 0.6287 0.028 Uiso 0.5 1 calc R U P B 2
C13B C 0.5108(3) 0.2600(3) 0.4488(6) 0.0280(16) Uani 0.5 1 d G U P B 2
H13B H 0.5424 0.2238 0.4341 0.034 Uiso 0.5 1 calc R U P B 2
C14B C 0.4471(3) 0.2691(3) 0.3548(6) 0.0274(16) Uani 0.5 1 d G U P B 2
H14B H 0.4351 0.2392 0.2757 0.033 Uiso 0.5 1 calc R U P B 2
C15B C 0.4009(3) 0.3221(3) 0.3764(6) 0.0260(18) Uani 0.5 1 d G U P B 2
H15B H 0.3573 0.3284 0.3121 0.031 Uiso 0.5 1 calc R U P B 2
C16B C 0.4184(3) 0.3659(3) 0.4920(7) 0.0187(18) Uani 0.5 1 d G U P B 2
H16B H 0.3869 0.4021 0.5068 0.022 Uiso 0.5 1 calc R U P B 2
C17A C 0.4202(4) 0.4604(4) 0.7445(9) 0.0294(18) Uani 0.5 1 d DG U P B 1
C18A C 0.4053(4) 0.5148(4) 0.6469(8) 0.0375(18) Uani 0.5 1 d G U P B 1
H18A H 0.4378 0.5259 0.5919 0.045 Uiso 0.5 1 calc R U P B 1
C19A C 0.3430(4) 0.5530(4) 0.6299(8) 0.0448(19) Uani 0.5 1 d G U P B 1
H19A H 0.3329 0.5901 0.5633 0.054 Uiso 0.5 1 calc R U P B 1
C20A C 0.2956(3) 0.5367(4) 0.7104(10) 0.039(2) Uani 0.5 1 d G U P B 1
H20A H 0.253 0.5628 0.6988 0.047 Uiso 0.5 1 calc R U P B 1
C21A C 0.3105(5) 0.4823(5) 0.8080(10) 0.034(2) Uani 0.5 1 d G U P B 1
H21A H 0.278 0.4712 0.863 0.04 Uiso 0.5 1 calc R U P B 1
C22A C 0.3728(6) 0.4442(5) 0.8250(10) 0.029(2) Uani 0.5 1 d G U P B 1
H22A H 0.383 0.407 0.8917 0.035 Uiso 0.5 1 calc R U P B 1
C17B C 0.4290(4) 0.4673(4) 0.7425(9) 0.0272(18) Uani 0.5 1 d DG U P B 2
C18B C 0.4289(3) 0.5338(4) 0.6800(8) 0.0322(17) Uani 0.5 1 d G U P B 2
H18B H 0.4686 0.5488 0.6474 0.039 Uiso 0.5 1 calc R U P B 2
C19B C 0.3707(4) 0.5782(3) 0.6650(8) 0.047(3) Uani 0.5 1 d G U P B 2
H19B H 0.3707 0.6236 0.6223 0.056 Uiso 0.5 1 calc R U P B 2
C20B C 0.3126(4) 0.5561(4) 0.7126(10) 0.044(3) Uani 0.5 1 d G U P B 2
H20B H 0.2729 0.5865 0.7024 0.052 Uiso 0.5 1 calc R U P B 2
C21B C 0.3127(5) 0.4896(5) 0.7752(11) 0.036(3) Uani 0.5 1 d G U P B 2
H21B H 0.273 0.4746 0.8077 0.043 Uiso 0.5 1 calc R U P B 2
C22B C 0.3708(6) 0.4452(4) 0.7901(11) 0.029(2) Uani 0.5 1 d G U P B 2
H22B H 0.3709 0.3998 0.8329 0.035 Uiso 0.5 1 calc R U P B 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 0 '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'
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'
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
S1 Ni1 S1 180 . 7_557
S1 Ni1 S2 93.51(3) . .
S1 Ni1 S2 86.49(3) 7_557 .
S1 Ni1 S2 86.49(3) . 7_557
S1 Ni1 S2 93.51(3) 7_557 7_557
S2 Ni1 S2 180.00(4) . 7_557
C2 S1 Ni1 102.63(12) . .
C1 S2 Ni1 101.52(11) . .
C1 S3 C4 88.37(16) . .
C5 S4 C4 108.5(3) . .
C4 S4 C7 102.5(3) . .
C2 C1 S2 122.6(3) . .
C2 C1 S3 109.2(2) . .
S2 C1 S3 128.2(2) . .
C1 C2 N3 116.6(3) . .
C1 C2 S1 119.7(3) . .
N3 C2 S1 123.7(3) . .
C4 N3 C2 110.1(3) . .
N3 C4 S4 123.8(3) . .
N3 C4 S3 115.7(3) . .
S4 C4 S3 120.3(2) . .
C6 C5 S4 111.0(6) . .
C6 C5 H5A 109.4 . .
S4 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
S4 C5 H5B 109.4 . .
H5A C5 H5B 108 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 S4 110.8(5) . .
C8 C7 H7A 109.5 . .
S4 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
S4 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11A P1 C11A 92.5(5) 2_656 .
C17B P1 C17B 102.3(6) . 2_656
C11A P1 C17A 109.2(4) 2_656 2_656
C11A P1 C17A 114.1(4) . 2_656
C11A P1 C17A 114.1(4) 2_656 .
C11A P1 C17A 109.2(4) . .
C17A P1 C17A 115.4(6) 2_656 .
C17B P1 C11B 110.6(4) . 2_656
C17B P1 C11B 107.3(3) 2_656 2_656
C17B P1 C11B 107.3(4) . .
C17B P1 C11B 110.6(4) 2_656 .
C11B P1 C11B 117.7(4) 2_656 .
C12A C11A C16A 120 . .
C12A C11A P1 118.0(4) . .
C16A C11A P1 122.0(4) . .
C13A C12A C11A 120 . .
C13A C12A H12A 120 . .
C11A C12A H12A 120 . .
C14A C13A C12A 120 . .
C14A C13A H13A 120 . .
C12A C13A H13A 120 . .
C15A C14A C13A 120 . .
C15A C14A H14A 120 . .
C13A C14A H14A 120 . .
C14A C15A C16A 120 . .
C14A C15A H15A 120 . .
C16A C15A H15A 120 . .
C15A C16A C11A 120 . .
C15A C16A H16A 120 . .
C11A C16A H16A 120 . .
C12B C11B C16B 120 . .
C12B C11B P1 120.3(4) . .
C16B C11B P1 119.3(4) . .
C13B C12B C11B 120 . .
C13B C12B H12B 120 . .
C11B C12B H12B 120 . .
C12B C13B C14B 120 . .
C12B C13B H13B 120 . .
C14B C13B H13B 120 . .
C15B C14B C13B 120 . .
C15B C14B H14B 120 . .
C13B C14B H14B 120 . .
C14B C15B C16B 120 . .
C14B C15B H15B 120 . .
C16B C15B H15B 120 . .
C15B C16B C11B 120 . .
C15B C16B H16B 120 . .
C11B C16B H16B 120 . .
C18A C17A C22A 120 . .
C18A C17A P1 117.0(5) . .
C22A C17A P1 122.8(5) . .
C17A C18A C19A 120 . .
C17A C18A H18A 120 . .
C19A C18A H18A 120 . .
C20A C19A C18A 120 . .
C20A C19A H19A 120 . .
C18A C19A H19A 120 . .
C19A C20A C21A 120 . .
C19A C20A H20A 120 . .
C21A C20A H20A 120 . .
C22A C21A C20A 120 . .
C22A C21A H21A 120 . .
C20A C21A H21A 120 . .
C21A C22A C17A 120 . .
C21A C22A H22A 120 . .
C17A C22A H22A 120 . .
C18B C17B C22B 120 . .
C18B C17B P1 120.0(5) . .
C22B C17B P1 119.8(5) . .
C17B C18B C19B 120 . .
C17B C18B H18B 120 . .
C19B C18B H18B 120 . .
C20B C19B C18B 120 . .
C20B C19B H19B 120 . .
C18B C19B H19B 120 . .
C19B C20B C21B 120 . .
C19B C20B H20B 120 . .
C21B C20B H20B 120 . .
C22B C21B C20B 120 . .
C22B C21B H21B 120 . .
C20B C21B H21B 120 . .
C21B C22B C17B 120 . .
C21B C22B H22B 120 . .
C17B C22B H22B 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1640(8) .
Ni1 S1 2.1640(8) 7_557
Ni1 S2 2.1746(9) .
Ni1 S2 2.1746(9) 7_557
S1 C2 1.730(3) .
S2 C1 1.718(3) .
S3 C1 1.741(3) .
S3 C4 1.761(4) .
S4 C5 1.602(7) .
S4 C4 1.747(4) .
S4 C7 1.752(7) .
C1 C2 1.377(5) .
C2 N3 1.379(4) .
N3 C4 1.295(5) .
C5 C6 1.511(11) .
C5 H5A 0.99 .
C5 H5B 0.99 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 C8 1.533(11) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
P1 C11A 1.743(4) 2_656
P1 C11A 1.743(4) .
P1 C17B 1.766(6) .
P1 C17B 1.766(6) 2_656
P1 C17A 1.833(7) 2_656
P1 C17A 1.833(7) .
P1 C11B 1.856(4) 2_656
P1 C11B 1.856(4) .
C11A C12A 1.39 .
C11A C16A 1.39 .
C12A C13A 1.39 .
C12A H12A 0.95 .
C13A C14A 1.39 .
C13A H13A 0.95 .
C14A C15A 1.39 .
C14A H14A 0.95 .
C15A C16A 1.39 .
C15A H15A 0.95 .
C16A H16A 0.95 .
C11B C12B 1.39 .
C11B C16B 1.39 .
C12B C13B 1.39 .
C12B H12B 0.95 .
C13B C14B 1.39 .
C13B H13B 0.95 .
C14B C15B 1.39 .
C14B H14B 0.95 .
C15B C16B 1.39 .
C15B H15B 0.95 .
C16B H16B 0.95 .
C17A C18A 1.39 .
C17A C22A 1.39 .
C18A C19A 1.39 .
C18A H18A 0.95 .
C19A C20A 1.39 .
C19A H19A 0.95 .
C20A C21A 1.39 .
C20A H20A 0.95 .
C21A C22A 1.39 .
C21A H21A 0.95 .
C22A H22A 0.95 .
C17B C18B 1.39 .
C17B C22B 1.39 .
C18B C19B 1.39 .
C18B H18B 0.95 .
C19B C20B 1.39 .
C19B H19B 0.95 .
C20B C21B 1.39 .
C20B H20B 0.95 .
C21B C22B 1.39 .
C21B H21B 0.95 .
C22B H22B 0.95 .
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
Ni1 S2 C1 C2 -0.7(3) .
Ni1 S2 C1 S3 -177.9(2) .
C4 S3 C1 C2 0.3(3) .
C4 S3 C1 S2 177.9(3) .
S2 C1 C2 N3 -178.2(2) .
S3 C1 C2 N3 -0.5(4) .
S2 C1 C2 S1 1.8(4) .
S3 C1 C2 S1 179.49(18) .
Ni1 S1 C2 C1 -1.8(3) .
Ni1 S1 C2 N3 178.2(3) .
C1 C2 N3 C4 0.4(4) .
S1 C2 N3 C4 -179.6(3) .
C2 N3 C4 S4 -176.0(3) .
C2 N3 C4 S3 -0.1(4) .
C5 S4 C4 N3 -146.1(4) .
C7 S4 C4 N3 -17.2(5) .
C5 S4 C4 S3 38.2(4) .
C7 S4 C4 S3 167.1(3) .
C1 S3 C4 N3 -0.1(3) .
C1 S3 C4 S4 175.9(2) .
C4 S4 C5 C6 69.0(6) .
C4 S4 C7 C8 -169.9(5) .
C11A P1 C11A C12A -48.4(3) 2_656
C17A P1 C11A C12A 64.0(5) 2_656
C17A P1 C11A C12A -165.1(5) .
C11A P1 C11A C16A 131.8(5) 2_656
C17A P1 C11A C16A -115.8(5) 2_656
C17A P1 C11A C16A 15.1(5) .
C16A C11A C12A C13A 0 .
P1 C11A C12A C13A -179.8(6) .
C11A C12A C13A C14A 0 .
C12A C13A C14A C15A 0 .
C13A C14A C15A C16A 0 .
C14A C15A C16A C11A 0 .
C12A C11A C16A C15A 0 .
P1 C11A C16A C15A 179.8(6) .
C17B P1 C11B C12B -177.7(5) .
C17B P1 C11B C12B 71.4(5) 2_656
C11B P1 C11B C12B -52.3(3) 2_656
C17B P1 C11B C16B -5.1(5) .
C17B P1 C11B C16B -116.0(4) 2_656
C11B P1 C11B C16B 120.3(4) 2_656
C16B C11B C12B C13B 0 .
P1 C11B C12B C13B 172.6(5) .
C11B C12B C13B C14B 0 .
C12B C13B C14B C15B 0 .
C13B C14B C15B C16B 0 .
C14B C15B C16B C11B 0 .
C12B C11B C16B C15B 0 .
P1 C11B C16B C15B -172.6(5) .
C11A P1 C17A C18A 177.3(5) 2_656
C11A P1 C17A C18A -80.7(6) .
C17A P1 C17A C18A 49.5(4) 2_656
C11A P1 C17A C22A -7.8(5) 2_656
C11A P1 C17A C22A 94.2(5) .
C17A P1 C17A C22A -135.6(5) 2_656
C22A C17A C18A C19A 0 .
P1 C17A C18A C19A 175.1(6) .
C17A C18A C19A C20A 0 .
C18A C19A C20A C21A 0 .
C19A C20A C21A C22A 0 .
C20A C21A C22A C17A 0 .
C18A C17A C22A C21A 0 .
P1 C17A C22A C21A -174.8(6) .
C17B P1 C17B C18B 30.6(4) 2_656
C11B P1 C17B C18B 144.6(5) 2_656
C11B P1 C17B C18B -85.8(6) .
C17B P1 C17B C22B -154.1(5) 2_656
C11B P1 C17B C22B -40.1(5) 2_656
C11B P1 C17B C22B 89.4(5) .
C22B C17B C18B C19B 0 .
P1 C17B C18B C19B 175.3(6) .
C17B C18B C19B C20B 0 .
C18B C19B C20B C21B 0 .
C19B C20B C21B C22B 0 .
C20B C21B C22B C17B 0 .
C18B C17B C22B C21B 0 .
P1 C17B C22B C21B -175.3(6) .
