# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

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# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_15lm_darkwa_adli_map18
_database_code_depnum_ccdc_archive 'CCDC 1535700'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 Cl Fe2 N4 Ni0.5'
_chemical_formula_sum            'C26 H24 Cl Fe2 N4 Ni0.50'
_chemical_formula_weight         569.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9700(8)
_cell_length_b                   10.6828(4)
_cell_length_c                   19.2640(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.3420(10)
_cell_angle_gamma                90
_cell_volume                     4594.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.043
_cell_measurement_theta_min      2.551
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0564 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.8756.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21726
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4288
_reflns_number_total             5732
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+4.4935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C1(H1), C2(H2A), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.5000 0.12933(4) 0.2500 0.01416(10) Uani 1 2 d S T P . .
Fe1 Fe 0.42702(2) 0.63759(3) 0.06039(2) 0.01488(9) Uani 1 1 d . . . . .
Fe2 Fe 0.30644(2) -0.14209(3) 0.35521(2) 0.01868(9) Uani 1 1 d . . . . .
Cl1 Cl 0.50555(3) 0.12827(5) 0.12620(3) 0.01790(13) Uani 1 1 d . . . . .
N1 N 0.43609(9) 0.27341(18) 0.21886(11) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.42291(9) 0.32942(17) 0.15186(11) 0.0166(4) Uani 1 1 d . . . . .
H2 H 0.4352 0.3029 0.1178 0.020 Uiso 1 1 calc R . . . .
N3 N 0.42818(9) 0.00300(18) 0.21275(10) 0.0165(4) Uani 1 1 d . . . . .
N4 N 0.40613(9) -0.06027(17) 0.25771(10) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.4257 -0.0720 0.3045 0.021 Uiso 1 1 calc R . . . .
C1 C 0.40840(11) 0.3413(2) 0.25395(13) 0.0186(5) Uani 1 1 d . . . . .
H1 H 0.4093 0.3243 0.3017 0.022 Uiso 1 1 calc R . . . .
C2 C 0.37768(12) 0.4415(2) 0.21015(13) 0.0199(5) Uani 1 1 d . . . . .
H2A H 0.3550 0.5019 0.2226 0.024 Uiso 1 1 calc R . . . .
C3 C 0.38817(11) 0.4319(2) 0.14460(13) 0.0161(5) Uani 1 1 d . . . . .
C4 C 0.37061(11) 0.5116(2) 0.07860(13) 0.0164(5) Uani 1 1 d . . . . .
C5 C 0.37731(11) 0.4868(2) 0.00914(13) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.3917 0.4132 -0.0040 0.024 Uiso 1 1 calc R . . . .
C6 C 0.35807(12) 0.5953(2) -0.03631(14) 0.0253(6) Uani 1 1 d . . . . .
H6 H 0.3578 0.6048 -0.0844 0.030 Uiso 1 1 calc R . . . .
C7 C 0.33940(12) 0.6864(2) 0.00432(15) 0.0245(6) Uani 1 1 d . . . . .
H7 H 0.3246 0.7656 -0.0127 0.029 Uiso 1 1 calc R . . . .
C8 C 0.34711(12) 0.6359(2) 0.07514(15) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.3385 0.6763 0.1128 0.026 Uiso 1 1 calc R . . . .
C9 C 0.49878(12) 0.6988(2) 0.03604(13) 0.0227(6) Uani 1 1 d . . . . .
H9 H 0.5009 0.7047 -0.0111 0.027 Uiso 1 1 calc R . . . .
C10 C 0.47905(12) 0.7946(2) 0.07293(14) 0.0236(6) Uani 1 1 d . . . . .
H10 H 0.4660 0.8740 0.0543 0.028 Uiso 1 1 calc R . . . .
C11 C 0.48284(12) 0.7469(2) 0.14359(13) 0.0214(5) Uani 1 1 d . . . . .
H11 H 0.4727 0.7899 0.1793 0.026 Uiso 1 1 calc R . . . .
C12 C 0.50481(11) 0.6226(2) 0.15005(13) 0.0195(5) Uani 1 1 d . . . . .
H12 H 0.5116 0.5699 0.1908 0.023 Uiso 1 1 calc R . . . .
C13 C 0.51464(11) 0.5923(2) 0.08352(13) 0.0187(5) Uani 1 1 d . . . . .
H13 H 0.5289 0.5165 0.0730 0.022 Uiso 1 1 calc R . . . .
C14 C 0.38437(12) -0.0012(2) 0.14541(13) 0.0202(5) Uani 1 1 d . . . . .
H14 H 0.3869 0.0343 0.1026 0.024 Uiso 1 1 calc R . . . .
C15 C 0.33450(12) -0.0657(2) 0.14791(13) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.2986 -0.0804 0.1086 0.024 Uiso 1 1 calc R . . . .
C16 C 0.34990(11) -0.1034(2) 0.22136(13) 0.0171(5) Uani 1 1 d . . . . .
C17 C 0.31750(12) -0.1792(2) 0.25724(13) 0.0189(5) Uani 1 1 d . . . . .
C18 C 0.34236(12) -0.2778(2) 0.31038(13) 0.0205(5) Uani 1 1 d . . . . .
H18 H 0.3822 -0.3035 0.3287 0.025 Uiso 1 1 calc R . . . .
C19 C 0.29545(12) -0.3287(2) 0.32990(14) 0.0227(6) Uani 1 1 d . . . . .
H19 H 0.2992 -0.3942 0.3631 0.027 Uiso 1 1 calc R . . . .
C20 C 0.24173(12) -0.2628(2) 0.29007(13) 0.0224(6) Uani 1 1 d . . . . .
H20 H 0.2044 -0.2775 0.2929 0.027 Uiso 1 1 calc R . . . .
C21 C 0.25507(12) -0.1708(2) 0.24544(13) 0.0199(5) Uani 1 1 d . . . . .
H21 H 0.2279 -0.1146 0.2139 0.024 Uiso 1 1 calc R . . . .
C22 C 0.34638(13) 0.0273(3) 0.39339(16) 0.0316(7) Uani 1 1 d . . . . .
H22 H 0.3648 0.0796 0.3696 0.038 Uiso 1 1 calc R . . . .
C23 C 0.28494(13) 0.0300(2) 0.38497(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.2559 0.0840 0.3544 0.033 Uiso 1 1 calc R . . . .
C24 C 0.27574(13) -0.0643(3) 0.43158(14) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.2397 -0.0821 0.4373 0.034 Uiso 1 1 calc R . . . .
C25 C 0.33113(14) -0.1271(3) 0.46805(15) 0.0331(7) Uani 1 1 d . . . . .
H25 H 0.3376 -0.1936 0.5012 0.040 Uiso 1 1 calc R . . . .
C26 C 0.37456(13) -0.0697(3) 0.44465(15) 0.0347(7) Uani 1 1 d . . . . .
H26 H 0.4148 -0.0917 0.4602 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.4364(5) 2_655 ?
Ni1 Cl1 2.4364(5) . ?
Ni1 N1 2.099(2) 2_655 ?
Ni1 N1 2.099(2) . ?
Ni1 N3 2.098(2) 2_655 ?
Ni1 N3 2.098(2) . ?
Fe1 C4 2.027(2) . ?
Fe1 C5 2.033(2) . ?
Fe1 C6 2.041(2) . ?
Fe1 C7 2.049(3) . ?
Fe1 C8 2.036(3) . ?
Fe1 C9 2.048(3) . ?
Fe1 C10 2.051(2) . ?
Fe1 C11 2.040(2) . ?
Fe1 C12 2.035(2) . ?
Fe1 C13 2.040(3) . ?
Fe2 C17 2.038(2) . ?
Fe2 C18 2.032(2) . ?
Fe2 C19 2.047(2) . ?
Fe2 C20 2.056(2) . ?
Fe2 C21 2.046(2) . ?
Fe2 C22 2.054(3) . ?
Fe2 C23 2.047(3) . ?
Fe2 C24 2.045(3) . ?
Fe2 C25 2.041(3) . ?
Fe2 C26 2.046(3) . ?
N1 N2 1.352(3) . ?
N1 C1 1.323(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.352(3) . ?
N3 N4 1.349(3) . ?
N3 C14 1.340(3) . ?
N4 H4 0.8600 . ?
N4 C16 1.354(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.396(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(3) . ?
C3 C4 1.459(3) . ?
C4 C5 1.429(3) . ?
C4 C8 1.435(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.424(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.415(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.422(4) . ?
C9 C13 1.422(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.425(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.418(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.422(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 C17 1.458(3) . ?
C17 C18 1.438(3) . ?
C17 C21 1.432(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.423(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.417(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.422(4) . ?
C22 C26 1.421(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.420(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.424(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.416(4) . ?
C26 H26 0.9300 . ?

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
Cl1 Ni1 Cl1 179.47(3) . 2_655 ?
N1 Ni1 Cl1 89.37(5) . 2_655 ?
N1 Ni1 Cl1 89.37(5) 2_655 . ?
N1 Ni1 Cl1 91.01(5) 2_655 2_655 ?
N1 Ni1 Cl1 91.02(5) . . ?
N1 Ni1 N1 85.69(11) 2_655 . ?
N3 Ni1 Cl1 90.09(5) 2_655 . ?
N3 Ni1 Cl1 90.09(5) . 2_655 ?
N3 Ni1 Cl1 89.57(5) . . ?
N3 Ni1 Cl1 89.57(5) 2_655 2_655 ?
N3 Ni1 N1 172.80(8) 2_655 . ?
N3 Ni1 N1 87.20(8) 2_655 2_655 ?
N3 Ni1 N1 172.80(8) . 2_655 ?
N3 Ni1 N1 87.21(8) . . ?
N3 Ni1 N3 99.92(11) . 2_655 ?
C4 Fe1 C5 41.23(10) . . ?
C4 Fe1 C6 68.97(10) . . ?
C4 Fe1 C7 68.88(10) . . ?
C4 Fe1 C8 41.35(9) . . ?
C4 Fe1 C9 157.00(10) . . ?
C4 Fe1 C10 159.70(10) . . ?
C4 Fe1 C11 122.16(10) . . ?
C4 Fe1 C12 105.28(10) . . ?
C4 Fe1 C13 120.23(10) . . ?
C5 Fe1 C6 40.92(10) . . ?
C5 Fe1 C7 68.79(10) . . ?
C5 Fe1 C8 69.26(10) . . ?
C5 Fe1 C9 122.30(11) . . ?
C5 Fe1 C10 158.25(10) . . ?
C5 Fe1 C11 159.40(10) . . ?
C5 Fe1 C12 122.94(10) . . ?
C5 Fe1 C13 107.05(10) . . ?
C6 Fe1 C7 40.61(11) . . ?
C6 Fe1 C9 109.29(11) . . ?
C6 Fe1 C10 122.98(10) . . ?
C7 Fe1 C10 108.47(10) . . ?
C8 Fe1 C6 68.59(11) . . ?
C8 Fe1 C7 40.53(10) . . ?
C8 Fe1 C9 161.09(10) . . ?
C8 Fe1 C10 123.59(10) . . ?
C8 Fe1 C11 106.06(11) . . ?
C8 Fe1 C13 155.97(10) . . ?
C9 Fe1 C7 125.69(10) . . ?
C9 Fe1 C10 40.59(10) . . ?
C11 Fe1 C6 157.76(10) . . ?
C11 Fe1 C7 121.46(11) . . ?
C11 Fe1 C9 68.40(10) . . ?
C11 Fe1 C10 40.76(10) . . ?
C11 Fe1 C13 68.62(10) . . ?
C12 Fe1 C6 160.86(10) . . ?
C12 Fe1 C7 156.09(11) . . ?
C12 Fe1 C8 119.91(10) . . ?
C12 Fe1 C9 68.48(10) . . ?
C12 Fe1 C10 68.57(10) . . ?
C12 Fe1 C11 40.72(10) . . ?
C12 Fe1 C13 40.85(9) . . ?
C13 Fe1 C6 125.05(11) . . ?
C13 Fe1 C7 162.12(10) . . ?
C13 Fe1 C9 40.70(10) . . ?
C13 Fe1 C10 68.57(10) . . ?
C17 Fe2 C19 68.82(10) . . ?
C17 Fe2 C20 68.67(10) . . ?
C17 Fe2 C21 41.05(10) . . ?
C17 Fe2 C22 107.59(11) . . ?
C17 Fe2 C23 124.40(11) . . ?
C17 Fe2 C24 161.29(11) . . ?
C17 Fe2 C25 156.44(11) . . ?
C17 Fe2 C26 121.36(12) . . ?
C18 Fe2 C17 41.38(9) . . ?
C18 Fe2 C19 40.68(10) . . ?
C18 Fe2 C20 68.62(10) . . ?
C18 Fe2 C21 69.05(10) . . ?
C18 Fe2 C22 124.48(11) . . ?
C18 Fe2 C23 161.54(11) . . ?
C18 Fe2 C24 156.11(11) . . ?
C18 Fe2 C25 120.34(11) . . ?
C18 Fe2 C26 107.21(11) . . ?
C19 Fe2 C20 40.58(10) . . ?
C19 Fe2 C22 161.13(12) . . ?
C19 Fe2 C23 156.64(11) . . ?
C21 Fe2 C19 68.34(10) . . ?
C21 Fe2 C20 40.41(10) . . ?
C21 Fe2 C22 121.93(11) . . ?
C21 Fe2 C23 107.82(11) . . ?
C22 Fe2 C20 157.06(11) . . ?
C23 Fe2 C20 121.56(11) . . ?
C23 Fe2 C22 40.58(11) . . ?
C24 Fe2 C19 121.21(11) . . ?
C24 Fe2 C20 107.75(11) . . ?
C24 Fe2 C21 124.44(11) . . ?
C24 Fe2 C22 68.14(12) . . ?
C24 Fe2 C23 40.59(11) . . ?
C24 Fe2 C26 68.07(12) . . ?
C25 Fe2 C19 107.01(11) . . ?
C25 Fe2 C20 124.15(12) . . ?
C25 Fe2 C21 160.87(12) . . ?
C25 Fe2 C22 68.45(12) . . ?
C25 Fe2 C23 68.67(11) . . ?
C25 Fe2 C24 40.78(11) . . ?
C25 Fe2 C26 40.55(12) . . ?
C26 Fe2 C19 124.27(12) . . ?
C26 Fe2 C20 160.89(12) . . ?
C26 Fe2 C21 157.32(12) . . ?
C26 Fe2 C22 40.55(12) . . ?
C26 Fe2 C23 68.26(11) . . ?
N2 N1 Ni1 119.35(15) . . ?
C1 N1 Ni1 134.87(16) . . ?
C1 N1 N2 105.02(19) . . ?
N1 N2 H2 123.9 . . ?
N1 N2 C3 112.24(19) . . ?
C3 N2 H2 123.9 . . ?
N4 N3 Ni1 124.55(14) . . ?
C14 N3 Ni1 127.51(17) . . ?
C14 N3 N4 104.6(2) . . ?
N3 N4 H4 123.6 . . ?
N3 N4 C16 112.80(19) . . ?
C16 N4 H4 123.6 . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.3(2) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 H2A 127.3 . . ?
C3 C2 C1 105.4(2) . . ?
C3 C2 H2A 127.3 . . ?
N2 C3 C2 106.0(2) . . ?
N2 C3 C4 122.3(2) . . ?
C2 C3 C4 131.6(2) . . ?
C3 C4 Fe1 122.62(17) . . ?
C5 C4 Fe1 69.60(14) . . ?
C5 C4 C3 127.8(2) . . ?
C5 C4 C8 107.7(2) . . ?
C8 C4 Fe1 69.67(14) . . ?
C8 C4 C3 124.4(2) . . ?
Fe1 C5 H5 126.4 . . ?
C4 C5 Fe1 69.17(13) . . ?
C4 C5 H5 126.2 . . ?
C6 C5 Fe1 69.85(14) . . ?
C6 C5 C4 107.7(2) . . ?
C6 C5 H5 126.2 . . ?
Fe1 C6 H6 126.5 . . ?
C5 C6 Fe1 69.23(14) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 Fe1 70.00(14) . . ?
C7 C6 C5 108.4(2) . . ?
C7 C6 H6 125.8 . . ?
Fe1 C7 H7 127.1 . . ?
C6 C7 Fe1 69.39(15) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 69.26(15) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C4 C8 Fe1 68.97(14) . . ?
C4 C8 H8 126.0 . . ?
C7 C8 Fe1 70.22(15) . . ?
C7 C8 C4 108.0(2) . . ?
C7 C8 H8 126.0 . . ?
Fe1 C9 H9 126.5 . . ?
C10 C9 Fe1 69.84(15) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 C13 108.3(2) . . ?
C13 C9 Fe1 69.36(14) . . ?
C13 C9 H9 125.9 . . ?
Fe1 C10 H10 126.6 . . ?
C9 C10 Fe1 69.57(14) . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.6(2) . . ?
C11 C10 Fe1 69.20(14) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 126.2 . . ?
C10 C11 Fe1 70.04(14) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 Fe1 69.45(13) . . ?
C12 C11 C10 108.1(2) . . ?
C12 C11 H11 125.9 . . ?
Fe1 C12 H12 126.1 . . ?
C11 C12 Fe1 69.83(14) . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 108.2(2) . . ?
C13 C12 Fe1 69.77(14) . . ?
C13 C12 H12 125.9 . . ?
Fe1 C13 H13 126.1 . . ?
C9 C13 Fe1 69.93(15) . . ?
C9 C13 C12 107.8(2) . . ?
C9 C13 H13 126.1 . . ?
C12 C13 Fe1 69.39(14) . . ?
C12 C13 H13 126.1 . . ?
N3 C14 H14 124.4 . . ?
N3 C14 C15 111.2(2) . . ?
C15 C14 H14 124.4 . . ?
C14 C15 H15 127.3 . . ?
C16 C15 C14 105.4(2) . . ?
C16 C15 H15 127.3 . . ?
N4 C16 C15 105.9(2) . . ?
N4 C16 C17 123.1(2) . . ?
C15 C16 C17 130.9(2) . . ?
C16 C17 Fe2 127.01(17) . . ?
C18 C17 Fe2 69.08(14) . . ?
C18 C17 C16 126.1(2) . . ?
C21 C17 Fe2 69.78(14) . . ?
C21 C17 C16 126.6(2) . . ?
C21 C17 C18 107.3(2) . . ?
Fe2 C18 H18 125.8 . . ?
C17 C18 Fe2 69.54(14) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 Fe2 70.22(15) . . ?
C19 C18 C17 107.9(2) . . ?
C19 C18 H18 126.1 . . ?
Fe2 C19 H19 126.6 . . ?
C18 C19 Fe2 69.10(14) . . ?
C18 C19 H19 125.8 . . ?
C18 C19 C20 108.4(2) . . ?
C20 C19 Fe2 70.04(14) . . ?
C20 C19 H19 125.8 . . ?
Fe2 C20 H20 126.8 . . ?
C19 C20 Fe2 69.38(14) . . ?
C19 C20 H20 125.9 . . ?
C21 C20 Fe2 69.44(14) . . ?
C21 C20 C19 108.1(2) . . ?
C21 C20 H20 125.9 . . ?
Fe2 C21 H21 126.4 . . ?
C17 C21 Fe2 69.17(14) . . ?
C17 C21 H21 125.9 . . ?
C20 C21 Fe2 70.15(14) . . ?
C20 C21 C17 108.3(2) . . ?
C20 C21 H21 125.9 . . ?
Fe2 C22 H22 126.6 . . ?
C23 C22 Fe2 69.44(15) . . ?
C23 C22 H22 126.1 . . ?
C26 C22 Fe2 69.42(16) . . ?
C26 C22 H22 126.1 . . ?
C26 C22 C23 107.8(3) . . ?
Fe2 C23 H23 125.9 . . ?
C22 C23 Fe2 69.98(15) . . ?
C22 C23 H23 126.1 . . ?
C24 C23 Fe2 69.64(15) . . ?
C24 C23 C22 107.8(3) . . ?
C24 C23 H23 126.1 . . ?
Fe2 C24 H24 126.6 . . ?
C23 C24 Fe2 69.77(15) . . ?
C23 C24 H24 125.8 . . ?
C23 C24 C25 108.4(3) . . ?
C25 C24 Fe2 69.44(15) . . ?
C25 C24 H24 125.8 . . ?
Fe2 C25 H25 125.6 . . ?
C24 C25 Fe2 69.78(15) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 Fe2 69.93(16) . . ?
C26 C25 C24 107.5(3) . . ?
C26 C25 H25 126.3 . . ?
Fe2 C26 H26 126.3 . . ?
C22 C26 Fe2 70.03(15) . . ?
C22 C26 H26 125.7 . . ?
C25 C26 Fe2 69.52(16) . . ?
C25 C26 C22 108.6(3) . . ?
C25 C26 H26 125.7 . . ?

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
Ni1 N1 N2 C3 -170.61(15) . . . . ?
Ni1 N1 C1 C2 169.01(18) . . . . ?
Ni1 N3 N4 C16 160.31(16) . . . . ?
Ni1 N3 C14 C15 -159.36(17) . . . . ?
Fe1 C4 C5 C6 -59.47(17) . . . . ?
Fe1 C4 C8 C7 59.61(18) . . . . ?
Fe1 C5 C6 C7 -59.24(18) . . . . ?
Fe1 C6 C7 C8 -58.48(18) . . . . ?
Fe1 C7 C8 C4 -58.83(17) . . . . ?
Fe1 C9 C10 C11 58.93(18) . . . . ?
Fe1 C9 C13 C12 -59.30(17) . . . . ?
Fe1 C10 C11 C12 59.21(17) . . . . ?
Fe1 C11 C12 C13 59.45(17) . . . . ?
Fe1 C12 C13 C9 59.64(17) . . . . ?
Fe2 C17 C18 C19 60.01(17) . . . . ?
Fe2 C17 C21 C20 -59.45(17) . . . . ?
Fe2 C18 C19 C20 59.18(17) . . . . ?
Fe2 C19 C20 C21 58.80(17) . . . . ?
Fe2 C20 C21 C17 58.84(16) . . . . ?
Fe2 C22 C23 C24 59.60(18) . . . . ?
Fe2 C22 C26 C25 -59.02(19) . . . . ?
Fe2 C23 C24 C25 58.89(18) . . . . ?
Fe2 C24 C25 C26 60.03(18) . . . . ?
Fe2 C25 C26 C22 59.34(18) . . . . ?
N1 N2 C3 C2 -0.9(3) . . . . ?
N1 N2 C3 C4 176.8(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N2 N1 C1 C2 -0.4(3) . . . . ?
N2 C3 C4 Fe1 -77.3(3) . . . . ?
N2 C3 C4 C5 11.2(4) . . . . ?
N2 C3 C4 C8 -163.7(2) . . . . ?
N3 N4 C16 C15 0.1(3) . . . . ?
N3 N4 C16 C17 177.2(2) . . . . ?
N3 C14 C15 C16 -0.6(3) . . . . ?
N4 N3 C14 C15 0.6(3) . . . . ?
N4 C16 C17 Fe2 49.7(3) . . . . ?
N4 C16 C17 C18 -40.1(4) . . . . ?
N4 C16 C17 C21 140.8(2) . . . . ?
C1 N1 N2 C3 0.8(3) . . . . ?
C1 C2 C3 N2 0.6(3) . . . . ?
C1 C2 C3 C4 -176.8(2) . . . . ?
C2 C3 C4 Fe1 99.8(3) . . . . ?
C2 C3 C4 C5 -171.8(3) . . . . ?
C2 C3 C4 C8 13.3(4) . . . . ?
C3 C4 C5 Fe1 -116.1(3) . . . . ?
C3 C4 C5 C6 -175.5(2) . . . . ?
C3 C4 C8 Fe1 116.3(2) . . . . ?
C3 C4 C8 C7 175.9(2) . . . . ?
C4 C5 C6 Fe1 59.05(17) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C4 C8 Fe1 -59.45(17) . . . . ?
C5 C4 C8 C7 0.2(3) . . . . ?
C5 C6 C7 Fe1 58.76(18) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 Fe1 58.56(19) . . . . ?
C6 C7 C8 C4 -0.3(3) . . . . ?
C8 C4 C5 Fe1 59.49(17) . . . . ?
C8 C4 C5 C6 0.0(3) . . . . ?
C9 C10 C11 Fe1 -59.16(18) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C9 C13 Fe1 59.17(18) . . . . ?
C10 C9 C13 C12 -0.1(3) . . . . ?
C10 C11 C12 Fe1 -59.57(18) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 Fe1 -59.49(17) . . . . ?
C11 C12 C13 C9 0.2(3) . . . . ?
C13 C9 C10 Fe1 -58.88(18) . . . . ?
C13 C9 C10 C11 0.1(3) . . . . ?
C14 N3 N4 C16 -0.5(3) . . . . ?
C14 C15 C16 N4 0.3(3) . . . . ?
C14 C15 C16 C17 -176.5(2) . . . . ?
C15 C16 C17 Fe2 -134.0(2) . . . . ?
C15 C16 C17 C18 136.2(3) . . . . ?
C15 C16 C17 C21 -42.8(4) . . . . ?
C16 C17 C18 Fe2 121.3(2) . . . . ?
C16 C17 C18 C19 -178.7(2) . . . . ?
C16 C17 C21 Fe2 -121.7(2) . . . . ?
C16 C17 C21 C20 178.8(2) . . . . ?
C17 C18 C19 Fe2 -59.58(16) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C18 C17 C21 Fe2 59.13(16) . . . . ?
C18 C17 C21 C20 -0.3(3) . . . . ?
C18 C19 C20 Fe2 -58.60(17) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 Fe2 -58.77(17) . . . . ?
C19 C20 C21 C17 0.1(3) . . . . ?
C21 C17 C18 Fe2 -59.57(16) . . . . ?
C21 C17 C18 C19 0.4(3) . . . . ?
C22 C23 C24 Fe2 -59.81(17) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C22 C26 Fe2 59.06(18) . . . . ?
C23 C22 C26 C25 0.0(3) . . . . ?
C23 C24 C25 Fe2 -59.09(18) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 Fe2 -59.94(18) . . . . ?
C24 C25 C26 C22 -0.6(3) . . . . ?
C26 C22 C23 Fe2 -59.05(18) . . . . ?
C26 C22 C23 C24 0.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
