#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:04:43 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125994.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_7125994
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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C26 H24 Cl2 N4 Ni O8 S2'
_chemical_formula_sum            'C26 H24 Cl2 N4 Ni O8 S2'
_chemical_formula_weight         714.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5516(3)
_cell_length_b                   10.2011(3)
_cell_length_c                   33.0145(8)
_cell_measurement_reflns_used    13240
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      3.01
_cell_volume                     2880.04(15)
_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 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19733
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.683
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.671
_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            brown
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2241 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.99(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0611P)²+7.1684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                4846
_reflns_number_total             5256
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9cc09568c2.cif
_cod_data_source_block           xcalibur_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7125991--7125997.cif.'
_cod_database_code               7125994
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-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 0.05221(7) 0.02772(6) 0.117013(17) 0.02130(16) Uani 1 1 d . . .
Cl1 Cl -0.40942(15) 0.08889(13) 0.01108(4) 0.0330(3) Uani 1 1 d . . .
Cl2 Cl 0.14942(19) 0.07571(18) 0.29339(5) 0.0503(4) Uani 1 1 d . . .
S1 S -0.06125(17) -0.16651(12) 0.08444(4) 0.0293(3) Uani 1 1 d . . .
S2 S -0.20219(15) 0.12855(13) 0.10870(4) 0.0287(3) Uani 1 1 d . . .
O1 O -0.4416(9) 0.2177(5) 0.0259(2) 0.095(2) Uani 1 1 d . . .
O2 O -0.2478(6) 0.0758(9) 0.01126(16) 0.103(3) Uani 1 1 d . . .
O3 O -0.4726(7) 0.0784(7) -0.02759(15) 0.0824(19) Uani 1 1 d . . .
O4 O -0.4862(6) 0.0030(5) 0.03847(13) 0.0551(13) Uani 1 1 d . . .
O5A O 0.0277(15) 0.0002(15) 0.2988(4) 0.084(4) Uani 0.54 1 d PU A 1
O6A O 0.146(3) 0.1597(16) 0.2561(6) 0.103(7) Uani 0.53 1 d P A 1
O7A O 0.2917(16) 0.0034(14) 0.2900(5) 0.090(4) Uani 0.47 1 d PU A 1
O8A O 0.1773(15) 0.1694(13) 0.3243(3) 0.074(3) Uani 0.58 1 d P A 1
O5B O -0.0138(15) 0.1143(17) 0.3003(4) 0.084(4) Uani 0.46 1 d P A 2
O6B O 0.206(2) 0.117(2) 0.2595(7) 0.087(6) Uani 0.47 1 d PU A 2
O7B O 0.127(2) -0.0683(13) 0.2905(4) 0.109(5) Uani 0.53 1 d P A 2
O8B O 0.233(2) 0.0904(19) 0.3313(5) 0.086(5) Uani 0.42 1 d P A 2
N1 N 0.1335(5) 0.0626(4) 0.06029(11) 0.0214(8) Uani 1 1 d . . .
N2 N 0.1668(5) 0.2057(4) 0.12664(12) 0.0247(9) Uani 1 1 d . . .
N3 N -0.0335(5) -0.0152(4) 0.17330(11) 0.0227(8) Uani 1 1 d . . .
N4 N 0.2406(5) -0.0747(4) 0.14104(12) 0.0249(9) Uani 1 1 d . . .
C1 C 0.1022(5) -0.0211(5) 0.02747(13) 0.0218(9) Uani 1 1 d . . .
C2 C 0.0098(6) -0.1324(5) 0.03491(15) 0.0270(11) Uani 1 1 d . . .
C3 C -0.0253(7) -0.2187(6) 0.00374(16) 0.0371(13) Uani 1 1 d . . .
H3 H -0.0864 -0.2922 0.0088 0.045 Uiso 1 1 calc R . .
C4 C 0.0309(8) -0.1952(6) -0.03488(16) 0.0398(14) Uani 1 1 d . . .
H4 H 0.0079 -0.2533 -0.0558 0.048 Uiso 1 1 calc R . .
C5 C 0.1206(7) -0.0860(5) -0.04247(15) 0.0334(12) Uani 1 1 d . . .
H5 H 0.1563 -0.0702 -0.0686 0.040 Uiso 1 1 calc R . .
C6 C 0.1584(6) 0.0003(5) -0.01193(14) 0.0261(11) Uani 1 1 d . . .
H6 H 0.2211 0.0726 -0.0174 0.031 Uiso 1 1 calc R . .
C7 C 0.0507(8) -0.3124(5) 0.09581(17) 0.0417(14) Uani 1 1 d . . .
H7A H 0.0563 -0.3240 0.1246 0.050 Uiso 1 1 calc R . .
H7B H 0.1545 -0.3034 0.0850 0.050 Uiso 1 1 calc R . .
H7C H 0.0009 -0.3873 0.0838 0.050 Uiso 1 1 calc R . .
C8 C 0.2143(6) 0.1682(5) 0.05680(15) 0.0254(10) Uani 1 1 d . . .
H8 H 0.2577 0.1921 0.0320 0.030 Uiso 1 1 calc R . .
C9 C 0.2360(6) 0.2492(5) 0.09248(14) 0.0250(11) Uani 1 1 d . . .
C10 C 0.3211(6) 0.3655(5) 0.09112(16) 0.0292(11) Uani 1 1 d . . .
H10 H 0.3687 0.3930 0.0673 0.035 Uiso 1 1 calc R . .
C11 C 0.3330(7) 0.4392(5) 0.12626(17) 0.0356(13) Uani 1 1 d . . .
H11 H 0.3895 0.5171 0.1264 0.043 Uiso 1 1 calc R . .
C12 C 0.2603(7) 0.3959(6) 0.16098(17) 0.0364(13) Uani 1 1 d . . .
H12 H 0.2652 0.4452 0.1846 0.044 Uiso 1 1 calc R . .
C13 C 0.1795(6) 0.2780(5) 0.16028(15) 0.0302(11) Uani 1 1 d . . .
H13 H 0.1327 0.2482 0.1840 0.036 Uiso 1 1 calc R . .
C14 C -0.1835(5) 0.0248(5) 0.18567(13) 0.0222(9) Uani 1 1 d . . .
C15 C -0.2701(6) 0.1020(5) 0.15898(15) 0.0256(10) Uani 1 1 d . . .
C16 C -0.4175(6) 0.1492(5) 0.17013(16) 0.0312(12) Uani 1 1 d . . .
H16 H -0.4741 0.2013 0.1523 0.037 Uiso 1 1 calc R . .
C17 C -0.4786(6) 0.1189(6) 0.20738(17) 0.0353(13) Uani 1 1 d . . .
H17 H -0.5750 0.1528 0.2151 0.042 Uiso 1 1 calc R . .
C18 C -0.3962(6) 0.0376(6) 0.23356(15) 0.0341(12) Uani 1 1 d . . .
H18 H -0.4403 0.0134 0.2582 0.041 Uiso 1 1 calc R . .
C19 C -0.2491(6) -0.0077(6) 0.22325(15) 0.0322(12) Uani 1 1 d . . .
H19 H -0.1935 -0.0598 0.2413 0.039 Uiso 1 1 calc R . .
C20 C -0.1901(8) 0.3054(6) 0.1059(2) 0.0431(15) Uani 1 1 d . . .
H20A H -0.2937 0.3418 0.1057 0.052 Uiso 1 1 calc R . .
H20B H -0.1361 0.3304 0.0816 0.052 Uiso 1 1 calc R . .
H20C H -0.1342 0.3380 0.1291 0.052 Uiso 1 1 calc R . .
C21 C 0.0570(6) -0.0872(5) 0.19484(14) 0.0261(10) Uani 1 1 d . . .
H21 H 0.0256 -0.1168 0.2202 0.031 Uiso 1 1 calc R . .
C22 C 0.2100(6) -0.1216(5) 0.17865(15) 0.0287(11) Uani 1 1 d . . .
C23 C 0.3148(7) -0.1968(6) 0.20022(16) 0.0357(13) Uani 1 1 d . . .
H23 H 0.2905 -0.2277 0.2260 0.043 Uiso 1 1 calc R . .
C24 C 0.4589(7) -0.2252(6) 0.18221(16) 0.0376(13) Uani 1 1 d . . .
H24 H 0.5322 -0.2766 0.1957 0.045 Uiso 1 1 calc R . .
C25 C 0.4907(6) -0.1761(6) 0.14418(17) 0.0334(12) Uani 1 1 d . . .
H25 H 0.5864 -0.1932 0.1319 0.040 Uiso 1 1 calc R . .
C26 C 0.3802(6) -0.1017(5) 0.12464(15) 0.0277(11) Uani 1 1 d . . .
H26 H 0.4032 -0.0689 0.0990 0.033 Uiso 1 1 calc R . .
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)
;
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)
;
O O 0.0106 0.0060
;
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 177.47(16) . . ?
N1 Ni1 N4 100.07(16) . . ?
N3 Ni1 N4 79.83(16) . . ?
N1 Ni1 N2 80.04(15) . . ?
N3 Ni1 N2 102.48(15) . . ?
N4 Ni1 N2 90.88(16) . . ?
N1 Ni1 S2 97.40(11) . . ?
N3 Ni1 S2 82.64(12) . . ?
N4 Ni1 S2 162.43(12) . . ?
N2 Ni1 S2 93.97(12) . . ?
N1 Ni1 S1 82.69(11) . . ?
N3 Ni1 S1 94.79(12) . . ?
N4 Ni1 S1 93.90(12) . . ?
N2 Ni1 S1 162.64(11) . . ?
S2 Ni1 S1 86.45(5) . . ?
O2 Cl1 O3 112.5(4) . . ?
O2 Cl1 O4 113.5(4) . . ?
O3 Cl1 O4 110.9(3) . . ?
O2 Cl1 O1 106.2(5) . . ?
O3 Cl1 O1 108.1(5) . . ?
O4 Cl1 O1 105.1(3) . . ?
O5A Cl2 O6B 127.6(12) . . ?
O5A Cl2 O6A 115.7(11) . . ?
O6B Cl2 O6A 27.2(11) . . ?
O5A Cl2 O8A 115.6(8) . . ?
O6B Cl2 O8A 110.0(11) . . ?
O6A Cl2 O8A 102.0(9) . . ?
O5A Cl2 O7A 112.6(9) . . ?
O6B Cl2 O7A 77.2(11) . . ?
O6A Cl2 O7A 104.4(10) . . ?
O8A Cl2 O7A 105.1(8) . . ?
O5A Cl2 O8B 109.6(9) . . ?
O6B Cl2 O8B 122.0(12) . . ?
O6A Cl2 O8B 131.3(11) . . ?
O8A Cl2 O8B 39.3(7) . . ?
O7A Cl2 O8B 72.5(10) . . ?
O5A Cl2 O5B 51.7(8) . . ?
O6B Cl2 O5B 113.9(11) . . ?
O6A Cl2 O5B 87.4(10) . . ?
O8A Cl2 O5B 82.4(8) . . ?
O7A Cl2 O5B 164.0(9) . . ?
O8B Cl2 O5B 107.9(10) . . ?
O5A Cl2 O7B 47.4(9) . . ?
O6B Cl2 O7B 108.2(11) . . ?
O6A Cl2 O7B 120.6(9) . . ?
O8A Cl2 O7B 137.3(8) . . ?
O7A Cl2 O7B 66.0(9) . . ?
O8B Cl2 O7B 102.8(9) . . ?
O5B Cl2 O7B 98.9(10) . . ?
C2 S1 C7 99.8(3) . . ?
C2 S1 Ni1 96.30(18) . . ?
C7 S1 Ni1 111.3(2) . . ?
C15 S2 C20 102.6(3) . . ?
C15 S2 Ni1 97.04(17) . . ?
C20 S2 Ni1 112.2(2) . . ?
C8 N1 C1 122.9(4) . . ?
C8 N1 Ni1 114.5(3) . . ?
C1 N1 Ni1 122.7(3) . . ?
C13 N2 C9 118.5(4) . . ?
C13 N2 Ni1 130.1(4) . . ?
C9 N2 Ni1 111.4(3) . . ?
C21 N3 C14 123.8(4) . . ?
C21 N3 Ni1 114.2(3) . . ?
C14 N3 Ni1 121.9(3) . . ?
C26 N4 C22 118.0(4) . . ?
C26 N4 Ni1 129.8(3) . . ?
C22 N4 Ni1 112.2(3) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 N1 123.7(4) . . ?
C2 C1 N1 117.6(4) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 S1 119.0(4) . . ?
C1 C2 S1 120.7(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 118.2(4) . . ?
N1 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N2 C9 C10 122.4(4) . . ?
N2 C9 C8 115.8(4) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.3(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 122.2(5) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 N3 117.7(4) . . ?
C19 C14 N3 123.6(4) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 S2 120.2(4) . . ?
C16 C15 S2 119.1(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.2(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 118.5(4) . . ?
N3 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N4 C22 C23 123.0(5) . . ?
N4 C22 C21 115.1(4) . . ?
C23 C22 C21 121.9(5) . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N4 C26 C25 122.5(5) . . ?
N4 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
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 2.029(4) . ?
Ni1 N3 2.045(4) . ?
Ni1 N4 2.077(4) . ?
Ni1 N2 2.088(4) . ?
Ni1 S2 2.4220(14) . ?
Ni1 S1 2.4543(14) . ?
Cl1 O2 1.388(5) . ?
Cl1 O3 1.391(5) . ?
Cl1 O4 1.420(4) . ?
Cl1 O1 1.429(6) . ?
Cl2 O5A 1.308(10) . ?
Cl2 O6B 1.291(19) . ?
Cl2 O6A 1.500(16) . ?
Cl2 O8A 1.417(10) . ?
Cl2 O7A 1.427(13) . ?
Cl2 O8B 1.450(16) . ?
Cl2 O5B 1.468(13) . ?
Cl2 O7B 1.484(13) . ?
S1 C2 1.779(5) . ?
S1 C7 1.809(6) . ?
S2 C15 1.779(5) . ?
S2 C20 1.810(6) . ?
N1 C8 1.285(6) . ?
N1 C1 1.405(6) . ?
N2 C13 1.337(6) . ?
N2 C9 1.349(6) . ?
N3 C21 1.282(6) . ?
N3 C14 1.407(6) . ?
N4 C26 1.340(6) . ?
N4 C22 1.356(6) . ?
C1 C6 1.404(6) . ?
C1 C2 1.405(7) . ?
C2 C3 1.387(7) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.450(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(7) . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.394(7) . ?
C14 C19 1.402(7) . ?
C15 C16 1.399(7) . ?
C16 C17 1.372(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.457(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(7) . ?
C23 C24 1.399(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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 C2 -0.6(2) . . . . ?
N3 Ni1 S1 C2 179.6(2) . . . . ?
N4 Ni1 S1 C2 -100.3(2) . . . . ?
N2 Ni1 S1 C2 5.4(4) . . . . ?
S2 Ni1 S1 C2 97.32(17) . . . . ?
N1 Ni1 S1 C7 102.5(2) . . . . ?
N3 Ni1 S1 C7 -77.2(2) . . . . ?
N4 Ni1 S1 C7 2.9(2) . . . . ?
N2 Ni1 S1 C7 108.5(4) . . . . ?
S2 Ni1 S1 C7 -159.5(2) . . . . ?
N1 Ni1 S2 C15 -178.3(2) . . . . ?
N3 Ni1 S2 C15 4.3(2) . . . . ?
N4 Ni1 S2 C15 7.9(4) . . . . ?
N2 Ni1 S2 C15 -97.8(2) . . . . ?
S1 Ni1 S2 C15 99.55(17) . . . . ?
N1 Ni1 S2 C20 -71.6(3) . . . . ?
N3 Ni1 S2 C20 110.9(3) . . . . ?
N4 Ni1 S2 C20 114.5(5) . . . . ?
N2 Ni1 S2 C20 8.8(3) . . . . ?
S1 Ni1 S2 C20 -153.8(2) . . . . ?
N3 Ni1 N1 C8 -175(4) . . . . ?
N4 Ni1 N1 C8 -87.9(4) . . . . ?
N2 Ni1 N1 C8 1.3(3) . . . . ?
S2 Ni1 N1 C8 94.0(3) . . . . ?
S1 Ni1 N1 C8 179.5(4) . . . . ?
N3 Ni1 N1 C1 6(4) . . . . ?
N4 Ni1 N1 C1 92.9(4) . . . . ?
N2 Ni1 N1 C1 -178.0(4) . . . . ?
S2 Ni1 N1 C1 -85.2(3) . . . . ?
S1 Ni1 N1 C1 0.2(3) . . . . ?
N1 Ni1 N2 C13 178.4(5) . . . . ?
N3 Ni1 N2 C13 -1.7(5) . . . . ?
N4 Ni1 N2 C13 -81.5(5) . . . . ?
S2 Ni1 N2 C13 81.6(4) . . . . ?
S1 Ni1 N2 C13 172.4(3) . . . . ?
N1 Ni1 N2 C9 -1.5(3) . . . . ?
N3 Ni1 N2 C9 178.3(3) . . . . ?
N4 Ni1 N2 C9 98.5(3) . . . . ?
S2 Ni1 N2 C9 -98.4(3) . . . . ?
S1 Ni1 N2 C9 -7.5(6) . . . . ?
N1 Ni1 N3 C21 84(4) . . . . ?
N4 Ni1 N3 C21 -4.1(4) . . . . ?
N2 Ni1 N3 C21 -92.7(4) . . . . ?
S2 Ni1 N3 C21 174.8(4) . . . . ?
S1 Ni1 N3 C21 89.0(4) . . . . ?
N1 Ni1 N3 C14 -92(4) . . . . ?
N4 Ni1 N3 C14 179.8(4) . . . . ?
N2 Ni1 N3 C14 91.2(4) . . . . ?
S2 Ni1 N3 C14 -1.3(3) . . . . ?
S1 Ni1 N3 C14 -87.1(3) . . . . ?
N1 Ni1 N4 C26 4.2(5) . . . . ?
N3 Ni1 N4 C26 -178.4(5) . . . . ?
N2 Ni1 N4 C26 -75.9(4) . . . . ?
S2 Ni1 N4 C26 178.0(3) . . . . ?
S1 Ni1 N4 C26 87.4(4) . . . . ?
N1 Ni1 N4 C22 -174.1(3) . . . . ?
N3 Ni1 N4 C22 3.3(3) . . . . ?
N2 Ni1 N4 C22 105.8(3) . . . . ?
S2 Ni1 N4 C22 -0.3(6) . . . . ?
S1 Ni1 N4 C22 -90.9(3) . . . . ?
C8 N1 C1 C6 1.5(7) . . . . ?
Ni1 N1 C1 C6 -179.4(3) . . . . ?
C8 N1 C1 C2 -178.8(5) . . . . ?
Ni1 N1 C1 C2 0.4(6) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
N1 C1 C2 C3 179.9(5) . . . . ?
C6 C1 C2 S1 178.7(4) . . . . ?
N1 C1 C2 S1 -1.1(6) . . . . ?
C7 S1 C2 C3 67.0(5) . . . . ?
Ni1 S1 C2 C3 -180.0(4) . . . . ?
C7 S1 C2 C1 -111.9(5) . . . . ?
Ni1 S1 C2 C1 1.1(4) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
S1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C2 C1 C6 C5 1.0(7) . . . . ?
N1 C1 C6 C5 -179.3(5) . . . . ?
C1 N1 C8 C9 178.4(4) . . . . ?
Ni1 N1 C8 C9 -0.8(6) . . . . ?
C13 N2 C9 C10 0.6(7) . . . . ?
Ni1 N2 C9 C10 -179.5(4) . . . . ?
C13 N2 C9 C8 -178.4(4) . . . . ?
Ni1 N2 C9 C8 1.6(5) . . . . ?
N1 C8 C9 N2 -0.6(7) . . . . ?
N1 C8 C9 C10 -179.6(5) . . . . ?
N2 C9 C10 C11 -0.6(8) . . . . ?
C8 C9 C10 C11 178.3(5) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C9 N2 C13 C12 0.5(8) . . . . ?
Ni1 N2 C13 C12 -179.5(4) . . . . ?
C11 C12 C13 N2 -1.5(8) . . . . ?
C21 N3 C14 C15 -179.3(5) . . . . ?
Ni1 N3 C14 C15 -3.6(6) . . . . ?
C21 N3 C14 C19 1.3(8) . . . . ?
Ni1 N3 C14 C19 177.0(4) . . . . ?
C19 C14 C15 C16 2.0(8) . . . . ?
N3 C14 C15 C16 -177.5(4) . . . . ?
C19 C14 C15 S2 -172.2(4) . . . . ?
N3 C14 C15 S2 8.4(6) . . . . ?
C20 S2 C15 C14 -122.6(5) . . . . ?
Ni1 S2 C15 C14 -8.0(4) . . . . ?
C20 S2 C15 C16 63.2(5) . . . . ?
Ni1 S2 C15 C16 177.8(4) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
S2 C15 C16 C17 173.6(4) . . . . ?
C15 C16 C17 C18 -2.1(9) . . . . ?
C16 C17 C18 C19 3.4(9) . . . . ?
C17 C18 C19 C14 -2.0(9) . . . . ?
C15 C14 C19 C18 -0.7(8) . . . . ?
N3 C14 C19 C18 178.7(5) . . . . ?
C14 N3 C21 C22 -179.8(4) . . . . ?
Ni1 N3 C21 C22 4.2(6) . . . . ?
C26 N4 C22 C23 -0.9(8) . . . . ?
Ni1 N4 C22 C23 177.6(5) . . . . ?
C26 N4 C22 C21 179.3(4) . . . . ?
Ni1 N4 C22 C21 -2.2(5) . . . . ?
N3 C21 C22 N4 -1.3(7) . . . . ?
N3 C21 C22 C23 178.9(5) . . . . ?
N4 C22 C23 C24 0.0(9) . . . . ?
C21 C22 C23 C24 179.8(5) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C22 N4 C26 C25 1.0(7) . . . . ?
Ni1 N4 C26 C25 -177.2(4) . . . . ?
C24 C25 C26 N4 -0.2(8) . . . . ?
