#------------------------------------------------------------------------------
#$Date: 2019-12-12 11:52:36 +0200 (Thu, 12 Dec 2019) $
#$Revision: 245008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556520.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_1556520
loop_
_publ_author_name
'Takahashi, K.'
'Sakurai, T.'
'Zhang, W.-M.'
'Okubo, S.'
'Ohta, H.'
'Yamamoto, T.'
'Einaga, Y.'
'Mori, H.'
_publ_section_title
;
 Spin-Singlet Transition in the Magnetic Hybrid Compound from a
 Spin-Crossover Fe(III) Cation and pi-Radical Anion
;
_journal_name_full               Inorganics
_journal_page_first              54
_journal_paper_doi               10.3390/inorganics5030054
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C32 H22 Fe N4 O2, C8 N4 Ni S4'
_chemical_formula_sum            'C40 H22 Fe N8 Ni O2 S4'
_chemical_formula_weight         889.45
_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
_cell_angle_alpha                67.123(12)
_cell_angle_beta                 84.938(18)
_cell_angle_gamma                65.324(14)
_cell_formula_units_Z            2
_cell_length_a                   11.4218(11)
_cell_length_b                   13.7207(6)
_cell_length_c                   13.8041(17)
_cell_measurement_reflns_used    6795
_cell_measurement_temperature    25
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.91
_cell_volume                     1804.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      25
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17099
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.749
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0369P)²+5.0414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6604
_reflns_number_total             7888
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            25K.cif
_cod_data_source_block           Feqsal_Nimnt_25K
_cod_database_code               1556520
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 0.19312(4) 0.94403(4) -0.02938(3) 0.01542(12) Uani 1 1 d . . . . .
Fe1 Fe 0.40386(5) 0.42502(4) 0.32901(4) 0.01449(12) Uani 1 1 d . . . . .
S1 S 0.08835(8) 0.94561(8) -0.15206(6) 0.01709(18) Uani 1 1 d . . . . .
S2 S 0.14128(8) 0.81706(8) 0.09183(7) 0.01679(18) Uani 1 1 d . . . . .
S3 S 0.23224(8) 1.07966(8) -0.14921(6) 0.01684(18) Uani 1 1 d . . . . .
S4 S 0.29406(8) 0.94727(8) 0.09249(6) 0.01785(18) Uani 1 1 d . . . . .
O1 O 0.3608(2) 0.3274(2) 0.45871(18) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.5786(2) 0.3136(2) 0.34111(19) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.3143(3) 0.3680(2) 0.2492(2) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.4028(3) 0.5296(2) 0.1615(2) 0.0150(6) Uani 1 1 d . . . . .
N3 N 0.4790(3) 0.5273(2) 0.3638(2) 0.0147(6) Uani 1 1 d . . . . .
N4 N 0.2350(3) 0.5643(2) 0.3420(2) 0.0154(6) Uani 1 1 d . . . . .
N5 N -0.1228(3) 0.8151(3) -0.1894(2) 0.0219(7) Uani 1 1 d . . . . .
N6 N -0.0352(3) 0.6331(3) 0.1273(2) 0.0228(7) Uani 1 1 d . . . . .
N7 N 0.3694(3) 1.2894(3) -0.1934(2) 0.0256(7) Uani 1 1 d . . . . .
N8 N 0.4465(3) 1.1180(3) 0.1389(2) 0.0229(7) Uani 1 1 d . . . . .
C1 C 0.3530(3) 0.2276(3) 0.4813(3) 0.0154(7) Uani 1 1 d . . . . .
C2 C 0.3656(3) 0.1514(3) 0.5870(3) 0.0171(7) Uani 1 1 d . . . . .
H1 H 0.376985 0.173348 0.641637 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3617(3) 0.0446(3) 0.6131(3) 0.0193(7) Uani 1 1 d . . . . .
H2 H 0.373227 -0.006832 0.685025 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3408(3) 0.0117(3) 0.5338(3) 0.0196(7) Uani 1 1 d . . . . .
H3 H 0.339211 -0.061940 0.551753 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3229(3) 0.0870(3) 0.4305(3) 0.0186(7) Uani 1 1 d . . . . .
H4 H 0.305988 0.066077 0.376985 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3290(3) 0.1951(3) 0.4019(3) 0.0167(7) Uani 1 1 d . . . . .
C7 C 0.3078(3) 0.2675(3) 0.2915(3) 0.0159(7) Uani 1 1 d . . . . .
H5 H 0.287210 0.239769 0.245021 0.019 Uiso 1 1 calc R U . . .
C8 C 0.2835(3) 0.4323(3) 0.1383(3) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.2098(3) 0.4188(3) 0.0749(3) 0.0177(7) Uani 1 1 d . . . . .
H6 H 0.173554 0.363633 0.104770 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1881(3) 0.4870(3) -0.0345(3) 0.0199(7) Uani 1 1 d . . . . .
H7 H 0.136601 0.477625 -0.077681 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2397(3) 0.5660(3) -0.0790(3) 0.0179(7) Uani 1 1 d . . . . .
H8 H 0.225158 0.610231 -0.153023 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3152(3) 0.5829(3) -0.0158(3) 0.0168(7) Uani 1 1 d . . . . .
C13 C 0.3341(3) 0.5171(3) 0.0939(3) 0.0164(7) Uani 1 1 d . . . . .
C14 C 0.3751(3) 0.6609(3) -0.0568(3) 0.0182(7) Uani 1 1 d . . . . .
H9 H 0.365905 0.706071 -0.130427 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4465(3) 0.6705(3) 0.0112(3) 0.0185(7) Uani 1 1 d . . . . .
H10 H 0.488433 0.721515 -0.015003 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4572(3) 0.6038(3) 0.1203(3) 0.0173(7) Uani 1 1 d . . . . .
H11 H 0.505566 0.612354 0.166589 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6918(3) 0.3117(3) 0.3535(3) 0.0211(7) Uani 1 1 d . . . . .
C18 C 0.8045(4) 0.2148(3) 0.3526(3) 0.0246(8) Uani 1 1 d . . . . .
H12 H 0.796863 0.152560 0.343339 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9249(4) 0.2103(4) 0.3652(3) 0.0268(8) Uani 1 1 d . . . . .
H13 H 0.999446 0.143802 0.366047 0.032 Uiso 1 1 calc R U . . .
C20 C 0.9406(4) 0.3009(4) 0.3769(3) 0.0282(9) Uani 1 1 d . . . . .
H14 H 1.024527 0.297604 0.382871 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8325(4) 0.3950(3) 0.3794(3) 0.0235(8) Uani 1 1 d . . . . .
H15 H 0.842073 0.456637 0.388329 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7064(3) 0.4012(3) 0.3690(3) 0.0199(7) Uani 1 1 d . . . . .
C23 C 0.6021(3) 0.5011(3) 0.3767(3) 0.0183(7) Uani 1 1 d . . . . .
H16 H 0.624039 0.553150 0.392551 0.022 Uiso 1 1 calc R U . . .
C24 C 0.3849(3) 0.6344(3) 0.3667(3) 0.0164(7) Uani 1 1 d . . . . .
C25 C 0.4084(4) 0.7202(3) 0.3783(3) 0.0198(7) Uani 1 1 d . . . . .
H17 H 0.494756 0.711587 0.384085 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3049(4) 0.8204(3) 0.3817(3) 0.0218(8) Uani 1 1 d . . . . .
H18 H 0.322562 0.879052 0.389057 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1793(4) 0.8357(3) 0.3747(3) 0.0210(7) Uani 1 1 d . . . . .
H19 H 0.111155 0.904117 0.377590 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1505(3) 0.7497(3) 0.3630(3) 0.0183(7) Uani 1 1 d . . . . .
C29 C 0.2541(3) 0.6501(3) 0.3566(3) 0.0164(7) Uani 1 1 d . . . . .
C30 C 0.0253(3) 0.7555(3) 0.3581(3) 0.0214(7) Uani 1 1 d . . . . .
H20 H -0.047110 0.820423 0.362898 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0073(3) 0.6679(3) 0.3465(3) 0.0204(7) Uani 1 1 d . . . . .
H21 H -0.077174 0.671110 0.344285 0.025 Uiso 1 1 calc R U . . .
C32 C 0.1147(3) 0.5734(3) 0.3378(3) 0.0197(7) Uani 1 1 d . . . . .
H22 H 0.101122 0.513749 0.328532 0.024 Uiso 1 1 calc R U . . .
C33 C -0.0577(3) 0.8294(3) -0.1424(3) 0.0190(7) Uani 1 1 d . . . . .
C34 C 0.0007(3) 0.7041(3) 0.0803(3) 0.0194(7) Uani 1 1 d . . . . .
C35 C 0.0243(3) 0.8483(3) -0.0843(3) 0.0176(7) Uani 1 1 d . . . . .
C36 C 0.0489(3) 0.7897(3) 0.0233(3) 0.0185(7) Uani 1 1 d . . . . .
C37 C 0.3122(3) 1.1179(3) -0.0800(3) 0.0185(7) Uani 1 1 d . . . . .
C38 C 0.3383(3) 1.0609(3) 0.0263(3) 0.0187(7) Uani 1 1 d . . . . .
C39 C 0.3454(3) 1.2137(3) -0.1411(3) 0.0191(7) Uani 1 1 d . . . . .
C40 C 0.4000(3) 1.0928(3) 0.0884(3) 0.0178(7) Uani 1 1 d . . . . .
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)
;
N N 0.0061 0.0033
;
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)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
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
S3 Ni1 S4 92.43(4) . .
S3 Ni1 S2 176.00(4) . .
S4 Ni1 S2 87.80(4) . .
S3 Ni1 S1 86.87(4) . .
S4 Ni1 S1 178.42(4) . .
S2 Ni1 S1 92.80(4) . .
O2 Fe1 O1 94.34(11) . .
O2 Fe1 N1 99.09(11) . .
O1 Fe1 N1 86.83(11) . .
O2 Fe1 N4 163.06(11) . .
O1 Fe1 N4 85.55(11) . .
N1 Fe1 N4 97.82(11) . .
O2 Fe1 N3 87.55(11) . .
O1 Fe1 N3 109.29(10) . .
N1 Fe1 N3 162.16(11) . .
N4 Fe1 N3 76.57(11) . .
O2 Fe1 N2 94.65(11) . .
O1 Fe1 N2 161.53(10) . .
N1 Fe1 N2 75.83(11) . .
N4 Fe1 N2 90.47(10) . .
N3 Fe1 N2 87.19(10) . .
C35 S1 Ni1 102.94(13) . .
C36 S2 Ni1 103.29(13) . .
C37 S3 Ni1 103.68(13) . .
C38 S4 Ni1 103.41(12) . .
C1 O1 Fe1 129.2(2) . .
C17 O2 Fe1 134.4(2) . .
C7 N1 C8 118.8(3) . .
C7 N1 Fe1 123.0(2) . .
C8 N1 Fe1 116.9(2) . .
C16 N2 C13 117.9(3) . .
C16 N2 Fe1 127.6(2) . .
C13 N2 Fe1 114.5(2) . .
C23 N3 C24 119.8(3) . .
C23 N3 Fe1 124.6(2) . .
C24 N3 Fe1 115.5(2) . .
C32 N4 C29 118.4(3) . .
C32 N4 Fe1 125.3(2) . .
C29 N4 Fe1 116.3(2) . .
O1 C1 C2 119.7(3) . .
O1 C1 C6 122.2(3) . .
C2 C1 C6 118.0(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H1 119.5 . .
C1 C2 H1 119.5 . .
C2 C3 C4 120.5(3) . .
C2 C3 H2 119.7 . .
C4 C3 H2 119.7 . .
C5 C4 C3 119.2(3) . .
C5 C4 H3 120.4 . .
C3 C4 H3 120.4 . .
C4 C5 C6 121.3(3) . .
C4 C5 H4 119.3 . .
C6 C5 H4 119.3 . .
C5 C6 C1 119.8(3) . .
C5 C6 C7 116.6(3) . .
C1 C6 C7 123.6(3) . .
N1 C7 C6 125.8(3) . .
N1 C7 H5 117.1 . .
C6 C7 H5 117.1 . .
C9 C8 C13 119.8(3) . .
C9 C8 N1 125.6(3) . .
C13 C8 N1 114.6(3) . .
C8 C9 C10 119.9(3) . .
C8 C9 H6 120.0 . .
C10 C9 H6 120.0 . .
C11 C10 C9 121.0(3) . .
C11 C10 H7 119.5 . .
C9 C10 H7 119.5 . .
C10 C11 C12 120.5(3) . .
C10 C11 H8 119.8 . .
C12 C11 H8 119.8 . .
C13 C12 C14 117.7(3) . .
C13 C12 C11 118.5(3) . .
C14 C12 C11 123.7(3) . .
N2 C13 C12 122.6(3) . .
N2 C13 C8 117.2(3) . .
C12 C13 C8 120.1(3) . .
C15 C14 C12 119.1(3) . .
C15 C14 H9 120.4 . .
C12 C14 H9 120.4 . .
C14 C15 C16 119.4(3) . .
C14 C15 H10 120.3 . .
C16 C15 H10 120.3 . .
N2 C16 C15 123.1(3) . .
N2 C16 H11 118.4 . .
C15 C16 H11 118.4 . .
O2 C17 C22 122.6(3) . .
O2 C17 C18 118.9(3) . .
C22 C17 C18 118.5(3) . .
C19 C18 C17 120.3(4) . .
C19 C18 H12 119.9 . .
C17 C18 H12 119.9 . .
C18 C19 C20 121.7(4) . .
C18 C19 H13 119.1 . .
C20 C19 H13 119.1 . .
C21 C20 C19 118.8(4) . .
C21 C20 H14 120.6 . .
C19 C20 H14 120.6 . .
C20 C21 C22 120.8(4) . .
C20 C21 H15 119.6 . .
C22 C21 H15 119.6 . .
C17 C22 C21 119.8(3) . .
C17 C22 C23 124.6(3) . .
C21 C22 C23 115.7(3) . .
N3 C23 C22 125.9(3) . .
N3 C23 H16 117.1 . .
C22 C23 H16 117.1 . .
C25 C24 N3 126.8(3) . .
C25 C24 C29 118.9(3) . .
N3 C24 C29 114.3(3) . .
C24 C25 C26 120.1(3) . .
C24 C25 H17 119.9 . .
C26 C25 H17 119.9 . .
C27 C26 C25 121.7(3) . .
C27 C26 H18 119.1 . .
C25 C26 H18 119.1 . .
C26 C27 C28 120.1(3) . .
C26 C27 H19 119.9 . .
C28 C27 H19 119.9 . .
C30 C28 C29 117.0(3) . .
C30 C28 C27 124.6(3) . .
C29 C28 C27 118.4(3) . .
N4 C29 C28 122.4(3) . .
N4 C29 C24 117.0(3) . .
C28 C29 C24 120.6(3) . .
C31 C30 C28 120.2(3) . .
C31 C30 H20 119.9 . .
C28 C30 H20 119.9 . .
C30 C31 C32 119.4(3) . .
C30 C31 H21 120.3 . .
C32 C31 H21 120.3 . .
N4 C32 C31 122.5(3) . .
N4 C32 H22 118.8 . .
C31 C32 H22 118.8 . .
N5 C33 C35 179.4(4) . .
N6 C34 C36 178.3(4) . .
C36 C35 C33 120.4(3) . .
C36 C35 S1 121.0(3) . .
C33 C35 S1 118.6(3) . .
C35 C36 C34 121.5(3) . .
C35 C36 S2 120.0(3) . .
C34 C36 S2 118.5(3) . .
C38 C37 C39 123.4(3) . .
C38 C37 S3 120.4(3) . .
C39 C37 S3 116.2(3) . .
C37 C38 C40 122.6(3) . .
C37 C38 S4 119.9(3) . .
C40 C38 S4 117.5(3) . .
N7 C39 C37 176.9(4) . .
N8 C40 C38 178.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S3 2.1376(10) .
Ni1 S4 2.1458(10) .
Ni1 S2 2.1459(10) .
Ni1 S1 2.1466(10) .
Fe1 O2 1.914(2) .
Fe1 O1 1.942(2) .
Fe1 N1 2.100(3) .
Fe1 N4 2.128(3) .
Fe1 N3 2.132(3) .
Fe1 N2 2.195(3) .
S1 C35 1.708(4) .
S2 C36 1.712(4) .
S3 C37 1.722(4) .
S4 C38 1.729(4) .
O1 C1 1.321(4) .
O2 C17 1.307(4) .
N1 C7 1.304(4) .
N1 C8 1.425(4) .
N2 C16 1.327(4) .
N2 C13 1.372(4) .
N3 C23 1.307(4) .
N3 C24 1.426(4) .
N4 C32 1.331(4) .
N4 C29 1.372(4) .
N5 C33 1.148(5) .
N6 C34 1.154(5) .
N7 C39 1.138(5) .
N8 C40 1.137(5) .
C1 C2 1.404(5) .
C1 C6 1.418(4) .
C2 C3 1.386(5) .
C2 H1 0.9500 .
C3 C4 1.406(5) .
C3 H2 0.9500 .
C4 C5 1.369(5) .
C4 H3 0.9500 .
C5 C6 1.408(5) .
C5 H4 0.9500 .
C6 C7 1.434(5) .
C7 H5 0.9500 .
C8 C9 1.376(5) .
C8 C13 1.418(5) .
C9 C10 1.411(5) .
C9 H6 0.9500 .
C10 C11 1.362(5) .
C10 H7 0.9500 .
C11 C12 1.420(5) .
C11 H8 0.9500 .
C12 C13 1.409(5) .
C12 C14 1.416(5) .
C14 C15 1.373(5) .
C14 H9 0.9500 .
C15 C16 1.411(5) .
C15 H10 0.9500 .
C16 H11 0.9500 .
C17 C22 1.401(5) .
C17 C18 1.417(5) .
C18 C19 1.374(5) .
C18 H12 0.9500 .
C19 C20 1.396(6) .
C19 H13 0.9500 .
C20 C21 1.374(5) .
C20 H14 0.9500 .
C21 C22 1.423(5) .
C21 H15 0.9500 .
C22 C23 1.427(5) .
C23 H16 0.9500 .
C24 C25 1.380(5) .
C24 C29 1.429(5) .
C25 C26 1.404(5) .
C25 H17 0.9500 .
C26 C27 1.367(5) .
C26 H18 0.9500 .
C27 C28 1.416(5) .
C27 H19 0.9500 .
C28 C30 1.405(5) .
C28 C29 1.414(5) .
C30 C31 1.369(5) .
C30 H20 0.9500 .
C31 C32 1.403(5) .
C31 H21 0.9500 .
C32 H22 0.9500 .
C33 C35 1.443(5) .
C34 C36 1.431(5) .
C35 C36 1.374(5) .
C37 C38 1.358(5) .
C37 C39 1.443(5) .
C38 C40 1.441(5) .
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
Fe1 O1 C1 C2 157.6(2) . . . .
Fe1 O1 C1 C6 -24.0(5) . . . .
O1 C1 C2 C3 -178.1(3) . . . .
C6 C1 C2 C3 3.4(5) . . . .
C1 C2 C3 C4 -2.0(5) . . . .
C2 C3 C4 C5 -0.7(5) . . . .
C3 C4 C5 C6 2.0(5) . . . .
C4 C5 C6 C1 -0.6(5) . . . .
C4 C5 C6 C7 -179.6(3) . . . .
O1 C1 C6 C5 179.4(3) . . . .
C2 C1 C6 C5 -2.1(5) . . . .
O1 C1 C6 C7 -1.7(5) . . . .
C2 C1 C6 C7 176.8(3) . . . .
C8 N1 C7 C6 -176.5(3) . . . .
Fe1 N1 C7 C6 16.5(5) . . . .
C5 C6 C7 N1 -177.2(3) . . . .
C1 C6 C7 N1 3.8(6) . . . .
C7 N1 C8 C9 21.5(5) . . . .
Fe1 N1 C8 C9 -170.7(3) . . . .
C7 N1 C8 C13 -159.3(3) . . . .
Fe1 N1 C8 C13 8.5(4) . . . .
C13 C8 C9 C10 1.8(5) . . . .
N1 C8 C9 C10 -179.0(3) . . . .
C8 C9 C10 C11 0.4(5) . . . .
C9 C10 C11 C12 -1.0(5) . . . .
C10 C11 C12 C13 -0.7(5) . . . .
C10 C11 C12 C14 178.1(3) . . . .
C16 N2 C13 C12 -2.7(5) . . . .
Fe1 N2 C13 C12 175.6(2) . . . .
C16 N2 C13 C8 176.2(3) . . . .
Fe1 N2 C13 C8 -5.5(4) . . . .
C14 C12 C13 N2 2.8(5) . . . .
C11 C12 C13 N2 -178.3(3) . . . .
C14 C12 C13 C8 -176.0(3) . . . .
C11 C12 C13 C8 2.9(5) . . . .
C9 C8 C13 N2 177.6(3) . . . .
N1 C8 C13 N2 -1.7(4) . . . .
C9 C8 C13 C12 -3.5(5) . . . .
N1 C8 C13 C12 177.2(3) . . . .
C13 C12 C14 C15 -1.0(5) . . . .
C11 C12 C14 C15 -179.8(3) . . . .
C12 C14 C15 C16 -0.9(5) . . . .
C13 N2 C16 C15 0.6(5) . . . .
Fe1 N2 C16 C15 -177.4(2) . . . .
C14 C15 C16 N2 1.2(5) . . . .
Fe1 O2 C17 C22 4.9(5) . . . .
Fe1 O2 C17 C18 -176.0(2) . . . .
O2 C17 C18 C19 179.9(3) . . . .
C22 C17 C18 C19 -1.0(5) . . . .
C17 C18 C19 C20 -1.4(6) . . . .
C18 C19 C20 C21 2.3(6) . . . .
C19 C20 C21 C22 -0.9(5) . . . .
O2 C17 C22 C21 -178.5(3) . . . .
C18 C17 C22 C21 2.3(5) . . . .
O2 C17 C22 C23 2.2(5) . . . .
C18 C17 C22 C23 -176.9(3) . . . .
C20 C21 C22 C17 -1.4(5) . . . .
C20 C21 C22 C23 177.9(3) . . . .
C24 N3 C23 C22 -175.7(3) . . . .
Fe1 N3 C23 C22 0.5(5) . . . .
C17 C22 C23 N3 -4.6(6) . . . .
C21 C22 C23 N3 176.1(3) . . . .
C23 N3 C24 C25 2.5(5) . . . .
Fe1 N3 C24 C25 -174.0(3) . . . .
C23 N3 C24 C29 -177.2(3) . . . .
Fe1 N3 C24 C29 6.2(4) . . . .
N3 C24 C25 C26 -178.8(3) . . . .
C29 C24 C25 C26 0.9(5) . . . .
C24 C25 C26 C27 0.6(5) . . . .
C25 C26 C27 C28 -0.4(5) . . . .
C26 C27 C28 C30 178.1(3) . . . .
C26 C27 C28 C29 -1.4(5) . . . .
C32 N4 C29 C28 -2.6(5) . . . .
Fe1 N4 C29 C28 177.9(2) . . . .
C32 N4 C29 C24 176.6(3) . . . .
Fe1 N4 C29 C24 -3.0(4) . . . .
C30 C28 C29 N4 2.6(5) . . . .
C27 C28 C29 N4 -177.9(3) . . . .
C30 C28 C29 C24 -176.6(3) . . . .
C27 C28 C29 C24 2.9(5) . . . .
C25 C24 C29 N4 178.1(3) . . . .
N3 C24 C29 N4 -2.2(4) . . . .
C25 C24 C29 C28 -2.7(5) . . . .
N3 C24 C29 C28 177.0(3) . . . .
C29 C28 C30 C31 -0.7(5) . . . .
C27 C28 C30 C31 179.8(3) . . . .
C28 C30 C31 C32 -1.0(5) . . . .
C29 N4 C32 C31 0.8(5) . . . .
Fe1 N4 C32 C31 -179.7(3) . . . .
C30 C31 C32 N4 1.0(5) . . . .
Ni1 S1 C35 C36 -1.5(3) . . . .
Ni1 S1 C35 C33 178.0(2) . . . .
C33 C35 C36 C34 3.5(5) . . . .
S1 C35 C36 C34 -177.1(3) . . . .
C33 C35 C36 S2 -177.5(2) . . . .
S1 C35 C36 S2 1.9(4) . . . .
Ni1 S2 C36 C35 -1.2(3) . . . .
Ni1 S2 C36 C34 177.8(2) . . . .
Ni1 S3 C37 C38 1.7(3) . . . .
Ni1 S3 C37 C39 -176.8(2) . . . .
C39 C37 C38 C40 1.1(5) . . . .
S3 C37 C38 C40 -177.3(3) . . . .
C39 C37 C38 S4 179.8(3) . . . .
S3 C37 C38 S4 1.3(4) . . . .
Ni1 S4 C38 C37 -3.6(3) . . . .
Ni1 S4 C38 C40 175.1(2) . . . .
