#------------------------------------------------------------------------------
#$Date: 2020-04-05 12:04:43 +0200 (dom 05 de abr de 2020) $
#$Revision: 250177 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/59/7125993.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_7125993
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         'C29 H22 F6 N4 Ni O S2'
_chemical_formula_sum            'C29 H22 F6 N4 Ni O S2'
_chemical_formula_weight         679.33
_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                114.490(2)
_cell_angle_beta                 111.726(2)
_cell_angle_gamma                92.4482(17)
_cell_formula_units_Z            2
_cell_length_a                   10.3997(2)
_cell_length_b                   12.7078(2)
_cell_length_c                   13.3086(3)
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      3.11
_cell_volume                     1446.31(6)
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9650
_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         2.167
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.878
_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            black
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0468P)²+0.8451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                4833
_reflns_number_total             5140
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9cc09568c2.cif
_cod_data_source_block           xcalibur_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7125991--7125997.cif.'
_cod_database_code               7125993
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.23143(2) 1.00181(2) 0.76468(2) 0.02331(10) Uani 1 1 d . . .
S1 S 0.41951(5) 1.17591(5) 0.86626(5) 0.03018(13) Uani 1 1 d . . .
S2 S 0.28912(6) 0.90283(5) 0.59504(5) 0.03290(14) Uani 1 1 d . . .
F1A F -0.0660(18) 1.4509(15) 0.6503(12) 0.051(4) Uani 0.31 1 d PDU A 1
F2A F 0.1199(16) 1.5358(13) 0.6462(12) 0.049(3) Uani 0.37 1 d PDU A 1
F3A F 0.1099(15) 1.6071(11) 0.8156(15) 0.067(3) Uani 0.31 1 d PDU A 1
F1B F -0.071(3) 1.432(2) 0.614(3) 0.052(5) Uani 0.25 1 d PU A 2
F1C F -0.042(3) 1.438(3) 0.602(3) 0.074(8) Uani 0.25 1 d PU A 3
F1D F -0.060(2) 1.4728(19) 0.699(2) 0.065(5) Uani 0.19 1 d PU A 4
F2B F 0.156(2) 1.603(2) 0.765(3) 0.067(6) Uani 0.11 1 d PU A 5
F2C F 0.0698(17) 1.5071(15) 0.6204(16) 0.056(5) Uani 0.21 1 d PU A 6
F2D F 0.1441(17) 1.5618(14) 0.6879(12) 0.054(3) Uani 0.31 1 d PU A 7
F3B F 0.049(2) 1.5792(16) 0.7876(14) 0.053(3) Uani 0.32 1 d PU A 8
F3C F 0.059(4) 1.583(3) 0.825(2) 0.079(6) Uani 0.26 1 d PU B 9
F3D F -0.005(3) 1.534(3) 0.786(3) 0.064(6) Uani 0.11 1 d PU A 10
F4 F 0.64628(18) 0.60451(14) 0.87895(13) 0.0592(4) Uani 1 1 d . . .
F5 F 0.73548(16) 0.57958(15) 0.75224(18) 0.0636(5) Uani 1 1 d . . .
F6 F 0.53975(16) 0.46661(12) 0.69532(14) 0.0545(4) Uani 1 1 d . . .
O1 O -0.1561(3) 1.1592(2) 0.7966(2) 0.0836(7) Uani 1 1 d D C .
N1 N 0.10914(17) 1.10400(14) 0.70559(14) 0.0230(3) Uani 1 1 d . . .
N2 N 0.02630(17) 0.88288(15) 0.66040(15) 0.0272(4) Uani 1 1 d . . .
N3 N 0.33648(16) 0.89199(14) 0.82490(14) 0.0226(3) Uani 1 1 d . . .
N4 N 0.20068(17) 1.04488(14) 0.92615(14) 0.0253(3) Uani 1 1 d . . .
C1 C 0.3165(2) 1.26454(17) 0.81849(17) 0.0266(4) Uani 1 1 d . . .
C2 C 0.1684(2) 1.22376(17) 0.74295(17) 0.0249(4) Uani 1 1 d . . .
C3 C 0.0887(2) 1.29866(19) 0.7092(2) 0.0326(5) Uani 1 1 d . . .
H3 H -0.0085 1.2706 0.6600 0.039 Uiso 1 1 calc R . .
C4 C 0.1534(3) 1.4143(2) 0.7486(2) 0.0392(5) Uani 1 1 d . A .
C5 C 0.3000(3) 1.4558(2) 0.8214(2) 0.0420(5) Uani 1 1 d . . .
H5 H 0.3440 1.5335 0.8475 0.050 Uiso 1 1 calc R . .
C6 C 0.3793(2) 1.38250(19) 0.8545(2) 0.0366(5) Uani 1 1 d . . .
H6 H 0.4769 1.4112 0.9019 0.044 Uiso 1 1 calc R . .
C7 C -0.0220(2) 1.05245(18) 0.63275(18) 0.0272(4) Uani 1 1 d . . .
H7 H -0.0837 1.0923 0.5997 0.033 Uiso 1 1 calc R . .
C8 C -0.0717(2) 0.92957(17) 0.60313(17) 0.0262(4) Uani 1 1 d . . .
C9 C -0.2096(2) 0.8653(2) 0.5215(2) 0.0352(5) Uani 1 1 d . . .
H9 H -0.2748 0.8994 0.4828 0.042 Uiso 1 1 calc R . .
C10 C -0.2485(2) 0.7495(2) 0.4986(2) 0.0414(5) Uani 1 1 d . . .
H10 H -0.3405 0.7043 0.4442 0.050 Uiso 1 1 calc R . .
C11 C -0.1491(3) 0.7019(2) 0.5573(2) 0.0412(5) Uani 1 1 d . . .
H11 H -0.1730 0.6243 0.5437 0.049 Uiso 1 1 calc R . .
C12 C -0.0130(2) 0.77125(19) 0.6369(2) 0.0356(5) Uani 1 1 d . . .
H12 H 0.0540 0.7383 0.6757 0.043 Uiso 1 1 calc R . .
C13 C 0.0695(3) 1.4955(2) 0.7134(3) 0.0583(8) Uani 1 1 d . . .
C14 C 0.3802(2) 0.81062(18) 0.64589(18) 0.0278(4) Uani 1 1 d . . .
C15 C 0.39898(19) 0.81159(16) 0.75719(17) 0.0235(4) Uani 1 1 d . . .
C16 C 0.4759(2) 0.73805(17) 0.79638(18) 0.0256(4) Uani 1 1 d . . .
H16 H 0.4877 0.7403 0.8701 0.031 Uiso 1 1 calc R . .
C17 C 0.5344(2) 0.66197(17) 0.72605(19) 0.0290(4) Uani 1 1 d . . .
C18 C 0.5163(2) 0.6591(2) 0.6154(2) 0.0369(5) Uani 1 1 d . . .
H18 H 0.5554 0.6077 0.5677 0.044 Uiso 1 1 calc R . .
C19 C 0.4415(3) 0.7311(2) 0.5769(2) 0.0382(5) Uani 1 1 d . . .
H19 H 0.4306 0.7277 0.5030 0.046 Uiso 1 1 calc R . .
C20 C 0.3364(2) 0.89853(18) 0.92381(18) 0.0273(4) Uani 1 1 d . . .
H20 H 0.3802 0.8503 0.9561 0.033 Uiso 1 1 calc R . .
C21 C 0.2659(2) 0.98321(17) 0.98431(17) 0.0258(4) Uani 1 1 d . . .
C22 C 0.2658(2) 0.99888(19) 1.09380(19) 0.0329(5) Uani 1 1 d . . .
H22 H 0.3130 0.9563 1.1325 0.040 Uiso 1 1 calc R . .
C23 C 0.1940(2) 1.0793(2) 1.1444(2) 0.0367(5) Uani 1 1 d . . .
H23 H 0.1916 1.0913 1.2175 0.044 Uiso 1 1 calc R . .
C24 C 0.1264(2) 1.14091(19) 1.0848(2) 0.0348(5) Uani 1 1 d . . .
H24 H 0.0770 1.1949 1.1167 0.042 Uiso 1 1 calc R . .
C25 C 0.1326(2) 1.12182(18) 0.97642(19) 0.0306(4) Uani 1 1 d . . .
H25 H 0.0873 1.1646 0.9372 0.037 Uiso 1 1 calc R . .
C26 C 0.6137(2) 0.58039(18) 0.7641(2) 0.0340(5) Uani 1 1 d . . .
C27 C -0.2371(4) 1.2223(4) 0.7867(4) 0.0746(11) Uani 1 1 d D . .
C28A C -0.3672(11) 1.2024(9) 0.7020(9) 0.101(3) Uani 0.66 1 d PDU C 1
H28A H -0.4303 1.1418 0.6978 0.121 Uiso 0.66 1 calc PR C 1
H28B H -0.3645 1.1767 0.6242 0.121 Uiso 0.66 1 calc PR C 1
H28C H -0.4007 1.2743 0.7228 0.121 Uiso 0.66 1 calc PR C 1
C28B C -0.2034(17) 1.3428(13) 0.8476(13) 0.093(4) Uani 0.39 1 d PU C 2
H28F H -0.1098 1.3700 0.9132 0.111 Uiso 0.39 1 calc PR C 2
H28D H -0.2710 1.3697 0.8801 0.111 Uiso 0.39 1 calc PR C 2
H28E H -0.2056 1.3740 0.7926 0.111 Uiso 0.39 1 calc PR C 2
C29A C -0.193(2) 1.3522(16) 0.9021(12) 0.090(5) Uani 0.34 1 d PDU C 1
H29A H -0.1037 1.3951 0.9175 0.108 Uiso 0.34 1 calc PR C 1
H29B H -0.1833 1.3437 0.9728 0.108 Uiso 0.34 1 calc PR C 1
H29C H -0.2648 1.3950 0.8848 0.108 Uiso 0.34 1 calc PR C 1
C29B C -0.3910(11) 1.1431(10) 0.6675(10) 0.114(4) Uani 0.61 1 d PU C 2
H29D H -0.4297 1.0807 0.6783 0.136 Uiso 0.61 1 calc PR C 2
H29E H -0.3761 1.1091 0.5946 0.136 Uiso 0.61 1 calc PR C 2
H29F H -0.4562 1.1937 0.6606 0.136 Uiso 0.61 1 calc PR C 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 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)
;
F F 0.0171 0.0103
;
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 174.16(6) . . ?
N1 Ni1 N2 78.65(6) . . ?
N3 Ni1 N2 96.53(6) . . ?
N1 Ni1 N4 97.70(6) . . ?
N3 Ni1 N4 78.78(6) . . ?
N2 Ni1 N4 88.80(6) . . ?
N1 Ni1 S1 83.74(5) . . ?
N3 Ni1 S1 100.97(5) . . ?
N2 Ni1 S1 162.33(5) . . ?
N4 Ni1 S1 92.22(5) . . ?
N1 Ni1 S2 99.46(4) . . ?
N3 Ni1 S2 83.66(5) . . ?
N2 Ni1 S2 89.26(5) . . ?
N4 Ni1 S2 161.99(5) . . ?
S1 Ni1 S2 95.02(2) . . ?
C1 S1 Ni1 96.81(7) . . ?
C14 S2 Ni1 96.80(7) . . ?
C7 N1 C2 123.15(16) . . ?
C7 N1 Ni1 115.81(13) . . ?
C2 N1 Ni1 121.04(12) . . ?
C12 N2 C8 118.01(18) . . ?
C12 N2 Ni1 130.07(15) . . ?
C8 N2 Ni1 111.63(13) . . ?
C20 N3 C15 123.45(16) . . ?
C20 N3 Ni1 115.58(13) . . ?
C15 N3 Ni1 120.92(12) . . ?
C25 N4 C21 117.86(17) . . ?
C25 N4 Ni1 130.53(14) . . ?
C21 N4 Ni1 111.59(12) . . ?
C6 C1 C2 117.00(18) . . ?
C6 C1 S1 120.32(16) . . ?
C2 C1 S1 122.69(15) . . ?
C3 C2 C1 120.94(18) . . ?
C3 C2 N1 123.38(18) . . ?
C1 C2 N1 115.69(16) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 C13 120.9(2) . . ?
C5 C4 C13 119.4(2) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 C8 118.22(17) . . ?
N1 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C9 122.39(19) . . ?
N2 C8 C7 115.38(17) . . ?
C9 C8 C7 122.23(19) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
F3B C13 F1D 70.2(15) . . ?
F3B C13 F1A 90.9(13) . . ?
F1D C13 F1A 25.3(9) . . ?
F3B C13 F2C 115.4(12) . . ?
F1D C13 F2C 109.1(11) . . ?
F1A C13 F2C 87.3(10) . . ?
F3B C13 F2B 61.5(19) . . ?
F1D C13 F2B 127.5(15) . . ?
F1A C13 F2B 135.6(12) . . ?
F2C C13 F2B 76.3(16) . . ?
F3B C13 F2D 94.8(12) . . ?
F1D C13 F2D 136.3(12) . . ?
F1A C13 F2D 122.6(10) . . ?
F2C C13 F2D 39.7(9) . . ?
F2B C13 F2D 38.8(15) . . ?
F3B C13 F1C 115.0(16) . . ?
F1D C13 F1C 57.3(13) . . ?
F1A C13 F1C 32.0(12) . . ?
F2C C13 F1C 58.8(12) . . ?
F2B C13 F1C 128.4(17) . . ?
F2D C13 F1C 97.9(12) . . ?
F3B C13 F3D 33.5(15) . . ?
F1D C13 F3D 43.2(10) . . ?
F1A C13 F3D 68.0(13) . . ?
F2C C13 F3D 134.3(15) . . ?
F2B C13 F3D 94.7(17) . . ?
F2D C13 F3D 127.5(14) . . ?
F1C C13 F3D 99.2(17) . . ?
F3B C13 F3A 25.2(11) . . ?
F1D C13 F3A 95.3(11) . . ?
F1A C13 F3A 115.8(9) . . ?
F2C C13 F3A 110.4(10) . . ?
F2B C13 F3A 40.3(15) . . ?
F2D C13 F3A 78.2(9) . . ?
F1C C13 F3A 135.8(14) . . ?
F3D C13 F3A 55.5(13) . . ?
F3B C13 F2A 108.4(12) . . ?
F1D C13 F2A 127.4(11) . . ?
F1A C13 F2A 107.9(9) . . ?
F2C C13 F2A 21.3(7) . . ?
F2B C13 F2A 57.5(16) . . ?
F2D C13 F2A 19.1(7) . . ?
F1C C13 F2A 80.1(11) . . ?
F3D C13 F2A 137.5(14) . . ?
F3A C13 F2A 95.7(8) . . ?
F3B C13 F1B 104.9(17) . . ?
F1D C13 F1B 41.6(17) . . ?
F1A C13 F1B 16.3(16) . . ?
F2C C13 F1B 74.1(14) . . ?
F2B C13 F1B 136.6(15) . . ?
F2D C13 F1B 112.3(14) . . ?
F1C C13 F1B 16(2) . . ?
F3D C13 F1B 84.3(18) . . ?
F3A C13 F1B 128.9(14) . . ?
F2A C13 F1B 95.3(14) . . ?
F3B C13 C4 121.4(8) . . ?
F1D C13 C4 112.9(9) . . ?
F1A C13 C4 115.0(8) . . ?
F2C C13 C4 117.3(8) . . ?
F2B C13 C4 109.2(9) . . ?
F2D C13 C4 109.9(8) . . ?
F1C C13 C4 113.0(13) . . ?
F3D C13 C4 108.1(12) . . ?
F3A C13 C4 109.6(7) . . ?
F2A C13 C4 111.2(7) . . ?
F1B C13 C4 112.3(12) . . ?
C19 C14 C15 116.71(18) . . ?
C19 C14 S2 120.45(16) . . ?
C15 C14 S2 122.83(15) . . ?
C16 C15 C14 121.12(17) . . ?
C16 C15 N3 123.10(17) . . ?
C14 C15 N3 115.77(16) . . ?
C17 C16 C15 120.13(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.65(19) . . ?
C16 C17 C26 121.24(19) . . ?
C18 C17 C26 119.09(19) . . ?
C19 C18 C17 120.39(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
N3 C20 C21 118.53(17) . . ?
N3 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N4 C21 C22 122.51(18) . . ?
N4 C21 C20 115.45(17) . . ?
C22 C21 C20 122.04(18) . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 122.79(19) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
F4 C26 F5 106.43(19) . . ?
F4 C26 F6 105.89(18) . . ?
F5 C26 F6 104.57(17) . . ?
F4 C26 C17 113.98(17) . . ?
F5 C26 C17 113.08(18) . . ?
F6 C26 C17 112.14(18) . . ?
O1 C27 C28A 132.0(6) . . ?
O1 C27 C28B 125.9(8) . . ?
C28A C27 C28B 100.6(8) . . ?
O1 C27 C29A 116.3(7) . . ?
C28A C27 C29A 111.3(8) . . ?
C28B C27 C29A 23.2(9) . . ?
O1 C27 C29B 109.7(6) . . ?
C28A C27 C29B 22.8(6) . . ?
C28B C27 C29B 123.4(8) . . ?
C29A C27 C29B 132.2(8) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28F 109.5 . . ?
C27 C28B H28D 109.5 . . ?
H28F C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28F C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
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 2.0421(15) . ?
Ni1 N3 2.0475(15) . ?
Ni1 N2 2.1342(17) . ?
Ni1 N4 2.1373(16) . ?
Ni1 S1 2.3962(6) . ?
Ni1 S2 2.3983(6) . ?
S1 C1 1.736(2) . ?
S2 C14 1.734(2) . ?
F1A C13 1.294(17) . ?
F2A C13 1.429(17) . ?
F3A C13 1.401(14) . ?
F1B C13 1.46(2) . ?
F1C C13 1.36(3) . ?
F1D C13 1.289(19) . ?
F2B C13 1.34(2) . ?
F2C C13 1.31(2) . ?
F2D C13 1.344(17) . ?
F3B C13 1.206(17) . ?
F3C C13 1.49(2) . ?
F3D C13 1.40(3) . ?
F4 C26 1.329(3) . ?
F5 C26 1.333(3) . ?
F6 C26 1.344(3) . ?
O1 C27 1.198(4) . ?
N1 C7 1.283(3) . ?
N1 C2 1.417(2) . ?
N2 C12 1.328(3) . ?
N2 C8 1.350(3) . ?
N3 C20 1.285(3) . ?
N3 C15 1.416(2) . ?
N4 C25 1.331(3) . ?
N4 C21 1.354(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.417(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 C13 1.489(3) . ?
C5 C6 1.370(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.460(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(3) . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.410(3) . ?
C14 C15 1.415(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 C26 1.486(3) . ?
C18 C19 1.364(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.459(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28A 1.331(10) . ?
C27 C28B 1.356(14) . ?
C27 C29A 1.614(16) . ?
C27 C29B 1.658(11) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28B H28F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
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 C1 0.77(8) . . . . ?
N3 Ni1 S1 C1 -175.74(8) . . . . ?
N2 Ni1 S1 C1 -3.73(17) . . . . ?
N4 Ni1 S1 C1 -96.74(8) . . . . ?
S2 Ni1 S1 C1 99.76(7) . . . . ?
N1 Ni1 S2 C14 -175.70(8) . . . . ?
N3 Ni1 S2 C14 -0.68(8) . . . . ?
N2 Ni1 S2 C14 -97.34(8) . . . . ?
N4 Ni1 S2 C14 -13.50(17) . . . . ?
S1 Ni1 S2 C14 99.83(7) . . . . ?
N3 Ni1 N1 C7 -38.6(7) . . . . ?
N2 Ni1 N1 C7 -3.94(14) . . . . ?
N4 Ni1 N1 C7 -91.15(14) . . . . ?
S1 Ni1 N1 C7 177.45(14) . . . . ?
S2 Ni1 N1 C7 83.38(14) . . . . ?
N3 Ni1 N1 C2 142.1(6) . . . . ?
N2 Ni1 N1 C2 176.75(14) . . . . ?
N4 Ni1 N1 C2 89.54(14) . . . . ?
S1 Ni1 N1 C2 -1.86(13) . . . . ?
S2 Ni1 N1 C2 -95.93(13) . . . . ?
N1 Ni1 N2 C12 178.67(19) . . . . ?
N3 Ni1 N2 C12 -4.67(19) . . . . ?
N4 Ni1 N2 C12 -83.23(19) . . . . ?
S1 Ni1 N2 C12 -176.78(14) . . . . ?
S2 Ni1 N2 C12 78.86(18) . . . . ?
N1 Ni1 N2 C8 5.10(13) . . . . ?
N3 Ni1 N2 C8 -178.24(13) . . . . ?
N4 Ni1 N2 C8 103.20(13) . . . . ?
S1 Ni1 N2 C8 9.7(3) . . . . ?
S2 Ni1 N2 C8 -94.71(13) . . . . ?
N1 Ni1 N3 C20 -53.5(6) . . . . ?
N2 Ni1 N3 C20 -87.58(14) . . . . ?
N4 Ni1 N3 C20 -0.12(14) . . . . ?
S1 Ni1 N3 C20 89.99(14) . . . . ?
S2 Ni1 N3 C20 -176.11(14) . . . . ?
N1 Ni1 N3 C15 124.0(6) . . . . ?
N2 Ni1 N3 C15 89.92(14) . . . . ?
N4 Ni1 N3 C15 177.39(14) . . . . ?
S1 Ni1 N3 C15 -92.51(13) . . . . ?
S2 Ni1 N3 C15 1.39(13) . . . . ?
N1 Ni1 N4 C25 -4.84(18) . . . . ?
N3 Ni1 N4 C25 179.88(18) . . . . ?
N2 Ni1 N4 C25 -83.22(18) . . . . ?
S1 Ni1 N4 C25 79.13(17) . . . . ?
S2 Ni1 N4 C25 -167.13(13) . . . . ?
N1 Ni1 N4 C21 176.80(13) . . . . ?
N3 Ni1 N4 C21 1.52(12) . . . . ?
N2 Ni1 N4 C21 98.43(13) . . . . ?
S1 Ni1 N4 C21 -99.22(12) . . . . ?
S2 Ni1 N4 C21 14.5(2) . . . . ?
Ni1 S1 C1 C6 -179.75(16) . . . . ?
Ni1 S1 C1 C2 0.21(17) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
S1 C1 C2 C3 178.27(15) . . . . ?
C6 C1 C2 N1 178.34(17) . . . . ?
S1 C1 C2 N1 -1.6(2) . . . . ?
C7 N1 C2 C3 3.3(3) . . . . ?
Ni1 N1 C2 C3 -177.41(15) . . . . ?
C7 N1 C2 C1 -176.79(17) . . . . ?
Ni1 N1 C2 C1 2.5(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
N1 C2 C3 C4 -179.74(19) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C13 -179.9(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C13 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
S1 C1 C6 C5 -177.93(18) . . . . ?
C2 N1 C7 C8 -178.51(16) . . . . ?
Ni1 N1 C7 C8 2.2(2) . . . . ?
C12 N2 C8 C9 -0.3(3) . . . . ?
Ni1 N2 C8 C9 174.13(16) . . . . ?
C12 N2 C8 C7 -179.96(18) . . . . ?
Ni1 N2 C8 C7 -5.5(2) . . . . ?
N1 C7 C8 N2 2.5(3) . . . . ?
N1 C7 C8 C9 -177.18(19) . . . . ?
N2 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 C10 -179.85(19) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C8 N2 C12 C11 -0.3(3) . . . . ?
Ni1 N2 C12 C11 -173.53(16) . . . . ?
C10 C11 C12 N2 0.7(4) . . . . ?
C3 C4 C13 F3B 111.1(13) . . . . ?
C5 C4 C13 F3B -69.6(13) . . . . ?
C3 C4 C13 F1D 31.0(12) . . . . ?
C5 C4 C13 F1D -149.6(11) . . . . ?
C3 C4 C13 F1A 3.4(8) . . . . ?
C5 C4 C13 F1A -177.3(8) . . . . ?
C3 C4 C13 F2C -97.2(9) . . . . ?
C5 C4 C13 F2C 82.2(9) . . . . ?
C3 C4 C13 F2B 178.8(19) . . . . ?
C5 C4 C13 F2B -1.9(19) . . . . ?
C3 C4 C13 F2D -139.9(6) . . . . ?
C5 C4 C13 F2D 39.4(7) . . . . ?
C3 C4 C13 F1C -31.7(11) . . . . ?
C5 C4 C13 F1C 147.7(11) . . . . ?
C3 C4 C13 F3D 77.0(15) . . . . ?
C5 C4 C13 F3D -103.6(15) . . . . ?
C3 C4 C13 F3A 135.9(8) . . . . ?
C5 C4 C13 F3A -44.7(8) . . . . ?
C3 C4 C13 F2A -119.6(6) . . . . ?
C5 C4 C13 F2A 59.8(6) . . . . ?
C3 C4 C13 F1B -14.2(16) . . . . ?
C5 C4 C13 F1B 165.2(15) . . . . ?
Ni1 S2 C14 C19 -179.00(17) . . . . ?
Ni1 S2 C14 C15 0.08(17) . . . . ?
C19 C14 C15 C16 0.7(3) . . . . ?
S2 C14 C15 C16 -178.44(15) . . . . ?
C19 C14 C15 N3 -179.95(18) . . . . ?
S2 C14 C15 N3 0.9(3) . . . . ?
C20 N3 C15 C16 -5.0(3) . . . . ?
Ni1 N3 C15 C16 177.66(14) . . . . ?
C20 N3 C15 C14 175.59(17) . . . . ?
Ni1 N3 C15 C14 -1.7(2) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
N3 C15 C16 C17 -179.78(18) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C26 -178.39(18) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C26 C17 C18 C19 178.6(2) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
S2 C14 C19 C18 178.65(19) . . . . ?
C15 N3 C20 C21 -178.72(16) . . . . ?
Ni1 N3 C20 C21 -1.3(2) . . . . ?
C25 N4 C21 C22 -1.0(3) . . . . ?
Ni1 N4 C21 C22 177.59(16) . . . . ?
C25 N4 C21 C20 178.82(17) . . . . ?
Ni1 N4 C21 C20 -2.6(2) . . . . ?
N3 C20 C21 N4 2.7(3) . . . . ?
N3 C20 C21 C22 -177.48(18) . . . . ?
N4 C21 C22 C23 1.2(3) . . . . ?
C20 C21 C22 C23 -178.65(19) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C21 N4 C25 C24 0.1(3) . . . . ?
Ni1 N4 C25 C24 -178.18(14) . . . . ?
C23 C24 C25 N4 0.6(3) . . . . ?
C16 C17 C26 F4 -12.8(3) . . . . ?
C18 C17 C26 F4 168.8(2) . . . . ?
C16 C17 C26 F5 -134.5(2) . . . . ?
C18 C17 C26 F5 47.1(3) . . . . ?
C16 C17 C26 F6 107.5(2) . . . . ?
C18 C17 C26 F6 -70.9(3) . . . . ?
