#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:04:43 +0200 (dom 05 de abr de 2020) $
#$Revision: 250177 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/59/7125996.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_7125996
loop_
_publ_author_name
'Inoue, Satoshi'
'Yan, Yin-Nan'
'Yamanishi, Katsunori'
'Kataoka, Yusuke'
'Kawamoto, Tatsuya'
_publ_section_title
;
 Photocatalytic and electrocatalytic hydrogen production using nickel
 complexes supported by hemilabile and non-innocent ligands.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2829
_journal_page_last               2832
_journal_paper_doi               10.1039/c9cc09568c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H50 Cl6 Co N4 Ni S2'
_chemical_formula_sum            'C46 H50 Cl6 Co N4 Ni S2'
_chemical_formula_weight         1053.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-07 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.674(2)
_cell_angle_beta                 91.868(2)
_cell_angle_gamma                96.713(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1761(3)
_cell_length_b                   12.4123(4)
_cell_length_c                   19.1814(5)
_cell_measurement_reflns_used    12143
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      2.45
_cell_volume                     2387.24(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14717
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.749
_diffrn_reflns_theta_max         24.749
_diffrn_reflns_theta_min         1.867
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086.00
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0700P)²+2.5032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7072
_reflns_number_total             7838
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9cc09568c2.cif
_cod_data_source_block           xcalibur_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7125991--7125997.cif.'
_cod_database_code               7125996
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_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 0.64850(3) 0.42889(3) 0.25738(2) 0.03645(13) Uani 1 1 d . . . . .
Co1 Co 1.10897(4) 0.96660(3) 0.24769(2) 0.03857(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22357(11) 0.14376(9) 0.00396(5) 0.0768(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63143(12) 0.92506(8) 0.44574(6) 0.0771(3) Uani 1 1 d . . . . .
Cl3 Cl 0.11942(11) 0.71580(13) 0.54005(8) 0.0951(4) Uani 1 1 d . . . . .
Cl4 Cl 0.40114(12) 0.77547(12) 0.53421(8) 0.0979(4) Uani 1 1 d . . . . .
Cl5 Cl -0.11014(13) 0.54368(10) 0.08591(7) 0.0898(4) Uani 1 1 d . . . . .
Cl6 Cl -0.00546(16) 0.33589(9) 0.07277(7) 0.0918(4) Uani 1 1 d . . . . .
S1 S 0.71203(8) 0.27716(7) 0.21405(5) 0.0519(2) Uani 1 1 d . . . . .
S2 S 0.83137(7) 0.49351(8) 0.31254(5) 0.0508(2) Uani 1 1 d . . . . .
N1 N 0.4907(2) 0.38978(18) 0.20797(12) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.2945(2) 0.5555(2) 0.11916(13) 0.0410(6) Uani 1 1 d . . . . .
N3 N 0.5786(2) 0.55249(19) 0.29155(12) 0.0357(5) Uani 1 1 d . . . . .
N4 N 0.2333(3) 0.5177(3) 0.34058(15) 0.0513(7) Uani 1 1 d . . . . .
C1 C 0.5739(3) 0.2312(3) 0.15776(18) 0.0471(7) Uani 1 1 d . . . . .
C2 C 0.4708(3) 0.3001(2) 0.15923(15) 0.0385(6) Uani 1 1 d . . . . .
C3 C 0.3619(3) 0.2722(2) 0.11137(15) 0.0418(7) Uani 1 1 d . . . . .
H3 H 0.295233 0.317225 0.109925 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3559(4) 0.1768(3) 0.06663(18) 0.0553(9) Uani 1 1 d . . . . .
C5 C 0.4498(4) 0.1068(3) 0.0665(2) 0.0702(12) Uani 1 1 d . . . . .
H5 H 0.440024 0.041716 0.036391 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5598(4) 0.1345(3) 0.1120(2) 0.0663(11) Uani 1 1 d . . . . .
H6 H 0.625125 0.088027 0.112098 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3999(3) 0.4733(2) 0.21052(14) 0.0318(6) Uani 1 1 d . . . . .
H7 H 0.308958 0.437613 0.211839 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4095(3) 0.5370(2) 0.14739(14) 0.0339(6) Uani 1 1 d . . . . .
C9 C 0.5293(3) 0.5735(3) 0.12087(19) 0.0572(9) Uani 1 1 d . . . . .
H9 H 0.608499 0.560118 0.141858 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5302(4) 0.6300(4) 0.0630(2) 0.0692(11) Uani 1 1 d . . . . .
H10 H 0.609804 0.655096 0.044554 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4122(4) 0.6486(3) 0.03328(18) 0.0581(9) Uani 1 1 d . . . . .
H11 H 0.409584 0.686245 -0.005850 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2981(4) 0.6102(3) 0.06287(17) 0.0498(8) Uani 1 1 d . . . . .
H12 H 0.217882 0.622809 0.042587 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7833(3) 0.6170(3) 0.34969(15) 0.0453(7) Uani 1 1 d . . . . .
C14 C 0.6490(3) 0.6334(2) 0.33573(14) 0.0381(6) Uani 1 1 d . . . . .
C15 C 0.6025(3) 0.7279(3) 0.36716(16) 0.0462(7) Uani 1 1 d . . . . .
H15 H 0.514270 0.738732 0.360501 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6897(4) 0.8052(3) 0.40833(17) 0.0548(9) Uani 1 1 d . . . . .
C17 C 0.8213(4) 0.7908(3) 0.42027(18) 0.0603(10) Uani 1 1 d . . . . .
H17 H 0.878025 0.844357 0.447933 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8665(3) 0.6981(4) 0.39133(17) 0.0578(10) Uani 1 1 d . . . . .
H18 H 0.954737 0.688537 0.399426 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4361(3) 0.5475(2) 0.28050(14) 0.0315(6) Uani 1 1 d . . . . .
H19 H 0.413702 0.620984 0.275516 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3614(3) 0.5041(2) 0.34073(14) 0.0322(6) Uani 1 1 d . . . . .
C21 C 0.4196(3) 0.4540(3) 0.39210(18) 0.0532(9) Uani 1 1 d . . . . .
H21 H 0.509137 0.445535 0.391251 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3440(4) 0.4163(3) 0.44495(19) 0.0603(10) Uani 1 1 d . . . . .
H22 H 0.381966 0.382080 0.479814 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2138(3) 0.4302(3) 0.44513(18) 0.0553(9) Uani 1 1 d . . . . .
H23 H 0.160736 0.406831 0.480380 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1631(3) 0.4791(4) 0.3922(2) 0.0624(10) Uani 1 1 d . . . . .
H24 H 0.073201 0.486404 0.391818 0.075 Uiso 1 1 calc R U . . .
C25 C 1.2815(3) 0.9777(3) 0.19571(19) 0.0538(8) Uani 1 1 d . . . . .
C26 C 1.2740(4) 1.0761(3) 0.24167(18) 0.0560(9) Uani 1 1 d . . . . .
C27 C 1.1574(3) 1.1211(3) 0.22174(16) 0.0465(7) Uani 1 1 d . . . . .
C28 C 1.0934(3) 1.0511(2) 0.16323(15) 0.0417(7) Uani 1 1 d . . . . .
C29 C 1.1703(3) 0.9634(3) 0.14733(16) 0.0463(7) Uani 1 1 d . . . . .
C30 C 1.3894(4) 0.9043(4) 0.1956(3) 0.0838(14) Uani 1 1 d . . . . .
H30A H 1.453161 0.931239 0.233410 0.101 Uiso 1 1 calc R U . . .
H30B H 1.351545 0.831554 0.201552 0.101 Uiso 1 1 calc R U . . .
H30C H 1.432260 0.903169 0.151692 0.101 Uiso 1 1 calc R U . . .
C31 C 1.3730(5) 1.1260(4) 0.2996(2) 0.0843(15) Uani 1 1 d . . . . .
H31A H 1.442285 1.080244 0.302573 0.101 Uiso 1 1 calc R U . . .
H31B H 1.410184 1.197080 0.289821 0.101 Uiso 1 1 calc R U . . .
H31C H 1.329812 1.132556 0.343356 0.101 Uiso 1 1 calc R U . . .
C32 C 1.1134(5) 1.2265(3) 0.2538(2) 0.0660(11) Uani 1 1 d . . . . .
H32A H 1.031845 1.237595 0.230747 0.079 Uiso 1 1 calc R U . . .
H32B H 1.100315 1.223232 0.302926 0.079 Uiso 1 1 calc R U . . .
H32C H 1.180048 1.286015 0.248373 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9683(4) 1.0667(3) 0.12489(18) 0.0526(8) Uani 1 1 d . . . . .
H33A H 0.935884 1.131960 0.145891 0.063 Uiso 1 1 calc R U . . .
H33B H 0.985409 1.073312 0.076546 0.063 Uiso 1 1 calc R U . . .
H33C H 0.903139 1.005030 0.127575 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1407(5) 0.8741(3) 0.08752(19) 0.0632(10) Uani 1 1 d . . . . .
H34A H 1.059728 0.883187 0.063023 0.076 Uiso 1 1 calc R U . . .
H34B H 1.211805 0.877226 0.055850 0.076 Uiso 1 1 calc R U . . .
H34C H 1.131593 0.804577 0.105331 0.076 Uiso 1 1 calc R U . . .
C35 C 1.1225(4) 0.8787(3) 0.33098(17) 0.0530(8) Uani 1 1 d . . . . .
C36 C 1.0558(3) 0.8116(2) 0.27274(17) 0.0457(7) Uani 1 1 d . . . . .
C37 C 0.9411(3) 0.8587(2) 0.25416(16) 0.0438(7) Uani 1 1 d . . . . .
C38 C 0.9372(4) 0.9573(3) 0.30050(17) 0.0499(8) Uani 1 1 d . . . . .
C39 C 1.0497(4) 0.9689(3) 0.34797(16) 0.0544(9) Uani 1 1 d . . . . .
C40 C 1.2444(5) 0.8543(4) 0.3694(2) 0.0809(13) Uani 1 1 d . . . . .
H40A H 1.270814 0.911892 0.406861 0.097 Uiso 1 1 calc R U . . .
H40B H 1.225797 0.786328 0.388550 0.097 Uiso 1 1 calc R U . . .
H40C H 1.314704 0.849145 0.337453 0.097 Uiso 1 1 calc R U . . .
C41 C 1.0955(4) 0.7061(3) 0.2385(2) 0.0628(10) Uani 1 1 d . . . . .
H41A H 1.033749 0.676982 0.200131 0.075 Uiso 1 1 calc R U . . .
H41B H 1.182683 0.719052 0.221081 0.075 Uiso 1 1 calc R U . . .
H41C H 1.095619 0.654776 0.272235 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8371(4) 0.8098(3) 0.1987(2) 0.0625(10) Uani 1 1 d . . . . .
H42A H 0.769962 0.857691 0.196388 0.075 Uiso 1 1 calc R U . . .
H42B H 0.876870 0.800139 0.154057 0.075 Uiso 1 1 calc R U . . .
H42C H 0.798001 0.740263 0.210166 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8318(4) 1.0310(3) 0.3012(2) 0.0710(11) Uani 1 1 d . . . . .
H43A H 0.767444 1.004733 0.263535 0.085 Uiso 1 1 calc R U . . .
H43B H 0.789494 1.032353 0.345229 0.085 Uiso 1 1 calc R U . . .
H43C H 0.870524 1.103507 0.295237 0.085 Uiso 1 1 calc R U . . .
C44 C 1.0833(6) 1.0575(4) 0.4078(2) 0.0846(15) Uani 1 1 d . . . . .
H44A H 1.164219 1.046565 0.431625 0.102 Uiso 1 1 calc R U . . .
H44B H 1.093977 1.127185 0.390231 0.102 Uiso 1 1 calc R U . . .
H44C H 1.013084 1.055721 0.440108 0.102 Uiso 1 1 calc R U . . .
C45 C 0.2781(4) 0.6970(5) 0.5696(3) 0.0872(15) Uani 1 1 d . . . . .
H45A H 0.285504 0.713902 0.620310 0.105 Uiso 1 1 calc R U . . .
H45B H 0.290341 0.620743 0.558250 0.105 Uiso 1 1 calc R U . . .
C46 C -0.0245(4) 0.4533(3) 0.1279(2) 0.0621(9) Uani 1 1 d . . . . .
H46A H 0.062161 0.489786 0.144655 0.075 Uiso 1 1 calc R U . . .
H46B H -0.072261 0.433308 0.168329 0.075 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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 N3 85.82(10) . . ?
N1 Ni1 S2 173.34(8) . . ?
N3 Ni1 S2 89.01(7) . . ?
N1 Ni1 S1 88.98(8) . . ?
N3 Ni1 S1 174.61(8) . . ?
S2 Ni1 S1 96.28(4) . . ?
C39 Co1 C28 139.75(14) . . ?
C39 Co1 C29 179.32(15) . . ?
C28 Co1 C29 40.85(13) . . ?
C39 Co1 C25 138.74(15) . . ?
C28 Co1 C25 68.89(13) . . ?
C29 Co1 C25 40.70(14) . . ?
C39 Co1 C38 40.81(15) . . ?
C28 Co1 C38 111.11(13) . . ?
C29 Co1 C38 139.76(14) . . ?
C25 Co1 C38 179.25(15) . . ?
C39 Co1 C27 111.63(13) . . ?
C28 Co1 C27 40.84(12) . . ?
C29 Co1 C27 68.66(13) . . ?
C25 Co1 C27 69.00(14) . . ?
C38 Co1 C27 110.48(14) . . ?
C39 Co1 C26 111.35(14) . . ?
C28 Co1 C26 68.63(13) . . ?
C29 Co1 C26 68.43(14) . . ?
C25 Co1 C26 40.94(16) . . ?
C38 Co1 C26 138.32(15) . . ?
C27 Co1 C26 40.83(15) . . ?
C39 Co1 C35 40.93(15) . . ?
C28 Co1 C35 178.65(13) . . ?
C29 Co1 C35 138.47(14) . . ?
C25 Co1 C35 111.28(15) . . ?
C38 Co1 C35 68.74(14) . . ?
C27 Co1 C35 140.50(14) . . ?
C26 Co1 C35 112.42(14) . . ?
C39 Co1 C36 68.45(14) . . ?
C28 Co1 C36 138.26(12) . . ?
C29 Co1 C36 111.27(13) . . ?
C25 Co1 C36 111.90(14) . . ?
C38 Co1 C36 68.63(13) . . ?
C27 Co1 C36 178.63(13) . . ?
C26 Co1 C36 140.51(15) . . ?
C35 Co1 C36 40.40(13) . . ?
C39 Co1 C37 68.28(13) . . ?
C28 Co1 C37 110.98(12) . . ?
C29 Co1 C37 111.95(13) . . ?
C25 Co1 C37 139.94(14) . . ?
C38 Co1 C37 40.80(13) . . ?
C27 Co1 C37 138.29(13) . . ?
C26 Co1 C37 178.98(15) . . ?
C35 Co1 C37 67.98(13) . . ?
C36 Co1 C37 40.38(13) . . ?
C1 S1 Ni1 97.54(11) . . ?
C13 S2 Ni1 97.80(10) . . ?
C2 N1 C7 120.7(2) . . ?
C2 N1 Ni1 121.6(2) . . ?
C7 N1 Ni1 115.94(17) . . ?
C8 N2 C12 117.5(3) . . ?
C14 N3 C19 121.6(2) . . ?
C14 N3 Ni1 122.1(2) . . ?
C19 N3 Ni1 115.00(17) . . ?
C20 N4 C24 117.0(3) . . ?
C6 C1 C2 119.3(3) . . ?
C6 C1 S1 124.5(3) . . ?
C2 C1 S1 116.2(2) . . ?
N1 C2 C3 126.0(3) . . ?
N1 C2 C1 114.9(3) . . ?
C3 C2 C1 119.1(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C5 C4 C3 123.7(4) . . ?
C5 C4 Cl1 117.4(3) . . ?
C3 C4 Cl1 118.9(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 C8 112.4(2) . . ?
N1 C7 C19 105.6(2) . . ?
C8 C7 C19 112.2(2) . . ?
N1 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C19 C7 H7 108.9 . . ?
N2 C8 C9 121.9(3) . . ?
N2 C8 C7 115.4(2) . . ?
C9 C8 C7 122.7(3) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N2 C12 C11 124.2(3) . . ?
N2 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 S2 124.4(3) . . ?
C14 C13 S2 116.3(2) . . ?
N3 C14 C15 126.3(3) . . ?
N3 C14 C13 114.6(3) . . ?
C15 C14 C13 119.1(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 Cl2 118.6(3) . . ?
C17 C16 Cl2 119.4(3) . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
N3 C19 C20 112.3(2) . . ?
N3 C19 C7 106.0(2) . . ?
C20 C19 C7 111.5(2) . . ?
N3 C19 H19 109.0 . . ?
C20 C19 H19 109.0 . . ?
C7 C19 H19 109.0 . . ?
N4 C20 C21 121.6(3) . . ?
N4 C20 C19 115.0(2) . . ?
C21 C20 C19 123.4(3) . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
N4 C24 C23 124.8(3) . . ?
N4 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C29 C25 C26 107.4(3) . . ?
C29 C25 C30 125.4(4) . . ?
C26 C25 C30 127.1(4) . . ?
C29 C25 Co1 69.44(19) . . ?
C26 C25 Co1 69.6(2) . . ?
C30 C25 Co1 128.1(3) . . ?
C27 C26 C25 108.2(3) . . ?
C27 C26 C31 125.4(4) . . ?
C25 C26 C31 126.3(4) . . ?
C27 C26 Co1 69.48(18) . . ?
C25 C26 Co1 69.42(19) . . ?
C31 C26 Co1 128.1(3) . . ?
C26 C27 C28 107.8(3) . . ?
C26 C27 C32 126.4(3) . . ?
C28 C27 C32 125.8(3) . . ?
C26 C27 Co1 69.69(18) . . ?
C28 C27 Co1 69.39(16) . . ?
C32 C27 Co1 128.8(2) . . ?
C29 C28 C27 107.9(3) . . ?
C29 C28 C33 125.8(3) . . ?
C27 C28 C33 126.3(3) . . ?
C29 C28 Co1 69.55(17) . . ?
C27 C28 Co1 69.77(17) . . ?
C33 C28 Co1 126.5(2) . . ?
C25 C29 C28 108.7(3) . . ?
C25 C29 C34 126.2(3) . . ?
C28 C29 C34 125.1(3) . . ?
C25 C29 Co1 69.86(19) . . ?
C28 C29 Co1 69.60(17) . . ?
C34 C29 Co1 128.4(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C39 107.9(3) . . ?
C36 C35 C40 125.1(4) . . ?
C39 C35 C40 126.9(4) . . ?
C36 C35 Co1 70.03(17) . . ?
C39 C35 Co1 69.00(18) . . ?
C40 C35 Co1 128.7(3) . . ?
C35 C36 C37 108.2(3) . . ?
C35 C36 C41 126.2(3) . . ?
C37 C36 C41 125.6(3) . . ?
C35 C36 Co1 69.58(18) . . ?
C37 C36 Co1 70.10(17) . . ?
C41 C36 Co1 128.1(2) . . ?
C36 C37 C38 108.3(3) . . ?
C36 C37 C42 125.8(3) . . ?
C38 C37 C42 125.8(3) . . ?
C36 C37 Co1 69.52(18) . . ?
C38 C37 Co1 69.09(18) . . ?
C42 C37 Co1 130.1(2) . . ?
C39 C38 C37 107.2(3) . . ?
C39 C38 C43 126.3(4) . . ?
C37 C38 C43 126.4(3) . . ?
C39 C38 Co1 69.1(2) . . ?
C37 C38 Co1 70.10(19) . . ?
C43 C38 Co1 128.2(2) . . ?
C38 C39 C35 108.4(3) . . ?
C38 C39 C44 126.1(4) . . ?
C35 C39 C44 125.4(4) . . ?
C38 C39 Co1 70.14(18) . . ?
C35 C39 Co1 70.07(19) . . ?
C44 C39 Co1 127.8(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl4 C45 Cl3 113.7(3) . . ?
Cl4 C45 H45A 108.8 . . ?
Cl3 C45 H45A 108.8 . . ?
Cl4 C45 H45B 108.8 . . ?
Cl3 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
Cl6 C46 Cl5 112.3(2) . . ?
Cl6 C46 H46A 109.1 . . ?
Cl5 C46 H46A 109.1 . . ?
Cl6 C46 H46B 109.1 . . ?
Cl5 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
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 N1 1.823(2) . ?
Ni1 N3 1.828(2) . ?
Ni1 S2 2.1333(9) . ?
Ni1 S1 2.1474(9) . ?
Co1 C39 2.032(3) . ?
Co1 C28 2.041(3) . ?
Co1 C29 2.041(3) . ?
Co1 C25 2.046(3) . ?
Co1 C38 2.047(3) . ?
Co1 C27 2.046(3) . ?
Co1 C26 2.049(3) . ?
Co1 C35 2.047(3) . ?
Co1 C36 2.053(3) . ?
Co1 C37 2.060(3) . ?
Cl1 C4 1.755(4) . ?
Cl2 C16 1.750(4) . ?
Cl3 C45 1.744(4) . ?
Cl4 C45 1.703(5) . ?
Cl5 C46 1.749(4) . ?
Cl6 C46 1.732(4) . ?
S1 C1 1.743(4) . ?
S2 C13 1.744(4) . ?
N1 C2 1.359(4) . ?
N1 C7 1.465(3) . ?
N2 C8 1.329(4) . ?
N2 C12 1.340(4) . ?
N3 C14 1.355(4) . ?
N3 C19 1.451(3) . ?
N4 C20 1.334(4) . ?
N4 C24 1.341(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.428(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(6) . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.521(4) . ?
C7 C19 1.545(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.384(4) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.392(5) . ?
C13 C14 1.426(4) . ?
C14 C15 1.396(5) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C17 C18 1.355(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.519(4) . ?
C19 H19 0.9800 . ?
C20 C21 1.378(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.359(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C29 1.421(5) . ?
C25 C26 1.432(5) . ?
C25 C30 1.507(5) . ?
C26 C27 1.428(5) . ?
C26 C31 1.501(5) . ?
C27 C28 1.426(4) . ?
C27 C32 1.503(5) . ?
C28 C29 1.424(5) . ?
C28 C33 1.493(5) . ?
C29 C34 1.496(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.415(5) . ?
C35 C39 1.426(5) . ?
C35 C40 1.502(5) . ?
C36 C37 1.419(5) . ?
C36 C41 1.501(5) . ?
C37 C38 1.432(5) . ?
C37 C42 1.498(5) . ?
C38 C39 1.422(5) . ?
C38 C43 1.488(5) . ?
C39 C44 1.496(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
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
N3 Ni1 N1 C2 173.0(2) . . . . ?
S1 Ni1 N1 C2 -8.4(2) . . . . ?
N3 Ni1 N1 C7 7.78(19) . . . . ?
S1 Ni1 N1 C7 -173.67(18) . . . . ?
N1 Ni1 N3 C14 -177.5(2) . . . . ?
S2 Ni1 N3 C14 -1.7(2) . . . . ?
N1 Ni1 N3 C19 15.13(19) . . . . ?
S2 Ni1 N3 C19 -169.07(18) . . . . ?
Ni1 S1 C1 C6 177.6(3) . . . . ?
Ni1 S1 C1 C2 -1.5(2) . . . . ?
C7 N1 C2 C3 -5.2(4) . . . . ?
Ni1 N1 C2 C3 -169.8(2) . . . . ?
C7 N1 C2 C1 173.7(2) . . . . ?
Ni1 N1 C2 C1 9.2(3) . . . . ?
C6 C1 C2 N1 176.9(3) . . . . ?
S1 C1 C2 N1 -4.0(3) . . . . ?
C6 C1 C2 C3 -4.1(4) . . . . ?
S1 C1 C2 C3 175.0(2) . . . . ?
N1 C2 C3 C4 -178.5(3) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 Cl1 -177.4(2) . . . . ?
C3 C4 C5 C6 -2.4(6) . . . . ?
Cl1 C4 C5 C6 175.6(3) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
S1 C1 C6 C5 -176.7(3) . . . . ?
C2 N1 C7 C8 -69.0(3) . . . . ?
Ni1 N1 C7 C8 96.4(2) . . . . ?
C2 N1 C7 C19 168.4(2) . . . . ?
Ni1 N1 C7 C19 -26.2(3) . . . . ?
C12 N2 C8 C9 0.9(4) . . . . ?
C12 N2 C8 C7 -179.2(3) . . . . ?
N1 C7 C8 N2 137.2(2) . . . . ?
C19 C7 C8 N2 -104.1(3) . . . . ?
N1 C7 C8 C9 -42.9(4) . . . . ?
C19 C7 C8 C9 75.9(4) . . . . ?
N2 C8 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C8 N2 C12 C11 -0.6(5) . . . . ?
C10 C11 C12 N2 0.0(6) . . . . ?
Ni1 S2 C13 C18 -178.0(3) . . . . ?
Ni1 S2 C13 C14 2.3(2) . . . . ?
C19 N3 C14 C15 -10.1(4) . . . . ?
Ni1 N3 C14 C15 -176.7(2) . . . . ?
C19 N3 C14 C13 170.1(2) . . . . ?
Ni1 N3 C14 C13 3.6(3) . . . . ?
C18 C13 C14 N3 176.5(3) . . . . ?
S2 C13 C14 N3 -3.8(3) . . . . ?
C18 C13 C14 C15 -3.3(4) . . . . ?
S2 C13 C14 C15 176.5(2) . . . . ?
N3 C14 C15 C16 -176.8(3) . . . . ?
C13 C14 C15 C16 2.9(4) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C14 C15 C16 Cl2 178.4(2) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
Cl2 C16 C17 C18 -180.0(3) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
S2 C13 C18 C17 -177.9(3) . . . . ?
C14 N3 C19 C20 -77.6(3) . . . . ?
Ni1 N3 C19 C20 89.9(2) . . . . ?
C14 N3 C19 C7 160.5(2) . . . . ?
Ni1 N3 C19 C7 -32.1(3) . . . . ?
N1 C7 C19 N3 34.9(3) . . . . ?
C8 C7 C19 N3 -87.8(3) . . . . ?
N1 C7 C19 C20 -87.6(3) . . . . ?
C8 C7 C19 C20 149.7(2) . . . . ?
C24 N4 C20 C21 -0.8(5) . . . . ?
C24 N4 C20 C19 179.0(3) . . . . ?
N3 C19 C20 N4 167.3(2) . . . . ?
C7 C19 C20 N4 -73.9(3) . . . . ?
N3 C19 C20 C21 -12.8(4) . . . . ?
C7 C19 C20 C21 106.0(3) . . . . ?
N4 C20 C21 C22 0.2(5) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C20 N4 C24 C23 1.8(6) . . . . ?
C22 C23 C24 N4 -1.9(7) . . . . ?
C29 C25 C26 C27 0.6(4) . . . . ?
C30 C25 C26 C27 178.2(4) . . . . ?
Co1 C25 C26 C27 -58.8(2) . . . . ?
C29 C25 C26 C31 -177.7(3) . . . . ?
C30 C25 C26 C31 -0.2(6) . . . . ?
Co1 C25 C26 C31 122.9(4) . . . . ?
C29 C25 C26 Co1 59.4(2) . . . . ?
C30 C25 C26 Co1 -123.0(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C31 C26 C27 C28 178.0(3) . . . . ?
Co1 C26 C27 C28 -59.2(2) . . . . ?
C25 C26 C27 C32 -177.3(3) . . . . ?
C31 C26 C27 C32 1.0(5) . . . . ?
Co1 C26 C27 C32 123.9(3) . . . . ?
C25 C26 C27 Co1 58.8(2) . . . . ?
C31 C26 C27 Co1 -122.9(4) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C32 C27 C28 C29 177.0(3) . . . . ?
Co1 C27 C28 C29 -59.3(2) . . . . ?
C26 C27 C28 C33 -179.6(3) . . . . ?
C32 C27 C28 C33 -2.6(5) . . . . ?
Co1 C27 C28 C33 121.0(3) . . . . ?
C26 C27 C28 Co1 59.3(2) . . . . ?
C32 C27 C28 Co1 -123.7(3) . . . . ?
C26 C25 C29 C28 -0.6(4) . . . . ?
C30 C25 C29 C28 -178.2(3) . . . . ?
Co1 C25 C29 C28 58.9(2) . . . . ?
C26 C25 C29 C34 177.1(3) . . . . ?
C30 C25 C29 C34 -0.6(6) . . . . ?
Co1 C25 C29 C34 -123.4(3) . . . . ?
C26 C25 C29 Co1 -59.5(2) . . . . ?
C30 C25 C29 Co1 122.9(4) . . . . ?
C27 C28 C29 C25 0.3(3) . . . . ?
C33 C28 C29 C25 180.0(3) . . . . ?
Co1 C28 C29 C25 -59.1(2) . . . . ?
C27 C28 C29 C34 -177.3(3) . . . . ?
C33 C28 C29 C34 2.3(5) . . . . ?
Co1 C28 C29 C34 123.2(3) . . . . ?
C27 C28 C29 Co1 59.5(2) . . . . ?
C33 C28 C29 Co1 -120.9(3) . . . . ?
C39 C35 C36 C37 -0.9(4) . . . . ?
C40 C35 C36 C37 176.4(3) . . . . ?
Co1 C35 C36 C37 -59.7(2) . . . . ?
C39 C35 C36 C41 -178.3(3) . . . . ?
C40 C35 C36 C41 -1.0(6) . . . . ?
Co1 C35 C36 C41 122.9(3) . . . . ?
C39 C35 C36 Co1 58.8(2) . . . . ?
C40 C35 C36 Co1 -123.9(4) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C41 C36 C37 C38 178.4(3) . . . . ?
Co1 C36 C37 C38 -58.3(2) . . . . ?
C35 C36 C37 C42 -175.3(3) . . . . ?
C41 C36 C37 C42 2.1(5) . . . . ?
Co1 C36 C37 C42 125.4(3) . . . . ?
C35 C36 C37 Co1 59.4(2) . . . . ?
C41 C36 C37 Co1 -123.2(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C42 C37 C38 C39 175.5(3) . . . . ?
Co1 C37 C38 C39 -59.3(2) . . . . ?
C36 C37 C38 C43 -178.0(3) . . . . ?
C42 C37 C38 C43 -1.7(5) . . . . ?
Co1 C37 C38 C43 123.4(3) . . . . ?
C36 C37 C38 Co1 58.6(2) . . . . ?
C42 C37 C38 Co1 -125.1(3) . . . . ?
C37 C38 C39 C35 0.2(4) . . . . ?
C43 C38 C39 C35 177.4(3) . . . . ?
Co1 C38 C39 C35 -59.8(2) . . . . ?
C37 C38 C39 C44 -177.1(3) . . . . ?
C43 C38 C39 C44 0.2(6) . . . . ?
Co1 C38 C39 C44 122.9(4) . . . . ?
C37 C38 C39 Co1 60.0(2) . . . . ?
C43 C38 C39 Co1 -122.7(3) . . . . ?
C36 C35 C39 C38 0.5(4) . . . . ?
C40 C35 C39 C38 -176.7(3) . . . . ?
Co1 C35 C39 C38 59.9(2) . . . . ?
C36 C35 C39 C44 177.7(3) . . . . ?
C40 C35 C39 C44 0.5(6) . . . . ?
Co1 C35 C39 C44 -122.8(4) . . . . ?
C36 C35 C39 Co1 -59.4(2) . . . . ?
C40 C35 C39 Co1 123.4(4) . . . . ?
