# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_b0667_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2252978'
loop_
_audit_author_name
_audit_author_address
'Felix Otte'
;TU Dortmund
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            '(ferrocenyl amine)-ITFE'
_chemical_name_systematic        
'(N,N-Dimethyl ferrocenyl amine)2.Iodo trifluoroethene'
_chemical_formula_moiety         'C15 H17 F3 Fe I N, C13 H17 Fe N'
_chemical_formula_sum            'C28 H34 F3 Fe2 I N2'
_chemical_formula_weight         694.17
_chemical_absolute_configuration ad
_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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.7701(4)
_cell_length_b                   11.1748(8)
_cell_length_c                   42.916(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2767.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.703
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.745830
_exptl_absorpt_correction_T_min  0.376509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1403 before and 0.0575 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1609 before and 0.0841 after correction.
 The Ratio of minimum to maximum transmission is 0.51.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 86702 reflections, Rint = 0.0818
 (52849 with I > 3sig(I), Rint = 0.0612)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            5989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS PHOTON100 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5743
_reflns_number_total             5989
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 2300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+5.6076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.55673(7) 0.71081(3) 0.56445(2) 0.02258(9) Uani 1 1 d . . . . .
Fe1 Fe 0.71533(12) 0.84592(6) 0.71616(2) 0.01007(14) Uani 1 1 d . . . . .
F1 F 0.1743(8) 0.5739(4) 0.53427(11) 0.0529(12) Uani 1 1 d . . . . .
F2 F 0.3714(9) 0.5288(4) 0.47932(9) 0.0538(13) Uani 1 1 d . . . . .
F3 F 0.6918(9) 0.6219(5) 0.49354(11) 0.0662(15) Uani 1 1 d . . . . .
N1 N 0.7321(7) 0.8553(4) 0.61164(9) 0.0128(8) Uani 1 1 d . . . . .
C1 C 0.7438(8) 0.8839(4) 0.66964(11) 0.0110(9) Uani 1 1 d . . . . .
C2 C 0.9676(9) 0.8862(4) 0.68413(11) 0.0130(10) Uani 1 1 d . . . . .
H2 H 1.096107 0.837466 0.678603 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9648(10) 0.9738(4) 0.70821(11) 0.0150(10) Uani 1 1 d . . . . .
H3 H 1.090536 0.993987 0.721495 0.018 Uiso 1 1 calc R . . . .
C4 C 0.7371(9) 1.0262(4) 0.70878(12) 0.0162(11) Uani 1 1 d . . . . .
H4 H 0.685077 1.086772 0.722660 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6036(9) 0.9713(4) 0.68482(11) 0.0117(10) Uani 1 1 d . . . . .
H5 H 0.447309 0.989758 0.679794 0.014 Uiso 1 1 calc R . . . .
C6 C 0.5683(11) 0.6801(4) 0.71973(12) 0.0198(11) Uani 1 1 d . . . . .
H6 H 0.520481 0.630520 0.702929 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7909(10) 0.6805(4) 0.73382(13) 0.0193(11) Uani 1 1 d . . . . .
H7 H 0.918826 0.631642 0.728120 0.023 Uiso 1 1 calc R . . . .
C8 C 0.7872(10) 0.7676(5) 0.75813(12) 0.0176(11) Uani 1 1 d . . . . .
H8 H 0.912875 0.786814 0.771524 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5645(11) 0.8204(4) 0.75886(11) 0.0189(11) Uani 1 1 d . . . . .
H9 H 0.513719 0.881144 0.772763 0.023 Uiso 1 1 calc R . . . .
C10 C 0.4309(11) 0.7660(5) 0.73502(12) 0.0210(11) Uani 1 1 d . . . . .
H10 H 0.274309 0.784570 0.730156 0.025 Uiso 1 1 calc R . . . .
C11 C 0.6741(8) 0.8062(4) 0.64251(11) 0.0131(10) Uani 1 1 d . . . . .
H11A H 0.750419 0.727359 0.644756 0.016 Uiso 1 1 calc R . . . .
H11B H 0.504591 0.792872 0.643467 0.016 Uiso 1 1 calc R . . . .
C12 C 0.9811(9) 0.8668(5) 0.60677(12) 0.0172(11) Uani 1 1 d . . . . .
H12A H 1.042219 0.930098 0.620269 0.026 Uiso 1 1 calc GR . . . .
H12B H 1.011396 0.887168 0.584936 0.026 Uiso 1 1 calc GR . . . .
H12C H 1.057143 0.790817 0.611830 0.026 Uiso 1 1 calc GR . . . .
C13 C 0.6176(10) 0.9703(4) 0.60585(12) 0.0177(11) Uani 1 1 d . . . . .
H13A H 0.449285 0.960062 0.607394 0.027 Uiso 1 1 calc GR . . . .
H13B H 0.657623 0.998699 0.584928 0.027 Uiso 1 1 calc GR . . . .
H13C H 0.669270 1.028870 0.621348 0.027 Uiso 1 1 calc GR . . . .
C14 C 0.3948(13) 0.6127(5) 0.52841(15) 0.0355(16) Uani 1 1 d . . . . .
C15 C 0.4805(15) 0.5898(6) 0.50213(17) 0.0412(18) Uani 1 1 d . . . . .
Fe2 Fe 0.61281(12) 0.13142(6) 0.35918(2) 0.01038(15) Uani 1 1 d . . . . .
N2 N 0.9959(8) 0.2753(4) 0.44012(10) 0.0213(10) Uani 1 1 d . . . . .
C16 C 0.7679(9) 0.2313(4) 0.39298(11) 0.0134(10) Uani 1 1 d . . . . .
C17 C 0.5407(9) 0.2754(4) 0.38668(11) 0.0146(9) Uani 1 1 d . . . . .
H17 H 0.416965 0.281165 0.401209 0.017 Uiso 1 1 calc R . . . .
C18 C 0.5324(9) 0.3095(4) 0.35450(11) 0.0137(10) Uani 1 1 d . . . . .
H18 H 0.402595 0.342411 0.343908 0.016 Uiso 1 1 calc R . . . .
C19 C 0.7542(9) 0.2851(5) 0.34123(11) 0.0163(10) Uani 1 1 d . . . . .
H19 H 0.797807 0.298090 0.320155 0.020 Uiso 1 1 calc R . . . .
C20 C 0.8976(9) 0.2382(4) 0.36495(11) 0.0147(10) Uani 1 1 d . . . . .
H20 H 1.055067 0.215151 0.362536 0.018 Uiso 1 1 calc R . . . .
C21 C 0.5774(10) -0.0376(4) 0.37731(13) 0.0195(11) Uani 1 1 d . . . . .
H21 H 0.617001 -0.062262 0.397813 0.023 Uiso 1 1 calc R . . . .
C22 C 0.3597(9) 0.0083(4) 0.36736(12) 0.0166(11) Uani 1 1 d . . . . .
H22 H 0.228007 0.019779 0.380303 0.020 Uiso 1 1 calc R . . . .
C23 C 0.3705(9) 0.0339(4) 0.33515(13) 0.0170(11) Uani 1 1 d . . . . .
H23 H 0.248722 0.065014 0.322652 0.020 Uiso 1 1 calc R . . . .
C24 C 0.5986(10) 0.0045(4) 0.32495(13) 0.0185(11) Uani 1 1 d . . . . .
H24 H 0.656040 0.013026 0.304327 0.022 Uiso 1 1 calc R . . . .
C25 C 0.7246(10) -0.0396(4) 0.35070(13) 0.0180(11) Uani 1 1 d . . . . .
H25 H 0.881025 -0.066060 0.350339 0.022 Uiso 1 1 calc R . . . .
C26 C 0.8589(10) 0.1849(5) 0.42342(12) 0.0183(11) Uani 1 1 d . . . . .
H26A H 0.727066 0.159677 0.436650 0.022 Uiso 1 1 calc R . . . .
H26B H 0.956683 0.113658 0.419480 0.022 Uiso 1 1 calc R . . . .
C27 C 1.1279(11) 0.2194(6) 0.46500(14) 0.0327(14) Uani 1 1 d . . . . .
H27A H 1.021343 0.182467 0.479958 0.049 Uiso 1 1 calc GR . . . .
H27B H 1.221607 0.280132 0.475619 0.049 Uiso 1 1 calc GR . . . .
H27C H 1.229881 0.157898 0.456221 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.8431(11) 0.3677(5) 0.45272(13) 0.0274(13) Uani 1 1 d . . . . .
H28A H 0.757870 0.405881 0.435642 0.041 Uiso 1 1 calc GR . . . .
H28B H 0.935834 0.427993 0.463658 0.041 Uiso 1 1 calc GR . . . .
H28C H 0.733043 0.331305 0.467301 0.041 Uiso 1 1 calc GR . . . .


_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
I1 N1 2.781(4) . ?
I1 C14 2.114(7) . ?
Fe1 C1 2.047(5) . ?
Fe1 C2 2.052(5) . ?
Fe1 C3 2.057(5) . ?
Fe1 C4 2.044(5) . ?
Fe1 C5 2.046(5) . ?
Fe1 C6 2.044(5) . ?
Fe1 C7 2.045(5) . ?
Fe1 C8 2.045(5) . ?
Fe1 C9 2.048(5) . ?
Fe1 C10 2.036(6) . ?
F1 C14 1.367(9) . ?
F2 C15 1.349(8) . ?
F3 C15 1.323(9) . ?
N1 C11 1.472(6) . ?
N1 C12 1.458(7) . ?
N1 C13 1.466(6) . ?
C1 C2 1.434(7) . ?
C1 C5 1.426(7) . ?
C1 C11 1.507(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.439(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.420(9) . ?
C6 C10 1.408(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.427(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(8) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.258(10) . ?
Fe2 C16 2.038(5) . ?
Fe2 C17 2.039(5) . ?
Fe2 C18 2.053(4) . ?
Fe2 C19 2.051(5) . ?
Fe2 C20 2.046(5) . ?
Fe2 C21 2.053(5) . ?
Fe2 C22 2.037(5) . ?
Fe2 C23 2.050(5) . ?
Fe2 C24 2.044(5) . ?
Fe2 C25 2.049(5) . ?
N2 C26 1.469(7) . ?
N2 C27 1.453(7) . ?
N2 C28 1.462(7) . ?
C16 C17 1.427(7) . ?
C16 C20 1.419(7) . ?
C16 C26 1.500(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.433(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.427(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.422(8) . ?
C21 C25 1.423(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.425(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.411(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C14 I1 N1 174.3(2) . . ?
C1 Fe1 C2 40.9(2) . . ?
C1 Fe1 C3 68.79(19) . . ?
C1 Fe1 C9 159.2(2) . . ?
C2 Fe1 C3 40.54(19) . . ?
C4 Fe1 C1 68.88(19) . . ?
C4 Fe1 C2 68.7(2) . . ?
C4 Fe1 C3 41.1(2) . . ?
C4 Fe1 C5 40.7(2) . . ?
C4 Fe1 C6 158.6(2) . . ?
C4 Fe1 C7 159.3(2) . . ?
C4 Fe1 C8 123.1(2) . . ?
C4 Fe1 C9 107.6(2) . . ?
C5 Fe1 C1 40.77(18) . . ?
C5 Fe1 C2 68.5(2) . . ?
C5 Fe1 C3 68.6(2) . . ?
C5 Fe1 C9 123.3(2) . . ?
C6 Fe1 C1 107.1(2) . . ?
C6 Fe1 C2 122.9(2) . . ?
C6 Fe1 C3 158.9(2) . . ?
C6 Fe1 C5 122.6(2) . . ?
C6 Fe1 C7 40.6(2) . . ?
C6 Fe1 C8 68.3(2) . . ?
C6 Fe1 C9 68.3(2) . . ?
C7 Fe1 C1 122.1(2) . . ?
C7 Fe1 C2 107.2(2) . . ?
C7 Fe1 C3 122.7(2) . . ?
C7 Fe1 C5 158.4(2) . . ?
C7 Fe1 C9 68.5(2) . . ?
C8 Fe1 C1 158.6(2) . . ?
C8 Fe1 C2 122.7(2) . . ?
C8 Fe1 C3 107.6(2) . . ?
C8 Fe1 C5 159.4(2) . . ?
C8 Fe1 C7 40.8(2) . . ?
C8 Fe1 C9 40.4(2) . . ?
C9 Fe1 C2 158.6(2) . . ?
C9 Fe1 C3 122.9(2) . . ?
C10 Fe1 C1 122.9(2) . . ?
C10 Fe1 C2 159.1(2) . . ?
C10 Fe1 C3 159.2(2) . . ?
C10 Fe1 C4 122.9(2) . . ?
C10 Fe1 C5 107.9(2) . . ?
C10 Fe1 C6 40.4(2) . . ?
C10 Fe1 C7 68.2(2) . . ?
C10 Fe1 C8 68.0(2) . . ?
C10 Fe1 C9 40.6(2) . . ?
C11 N1 I1 110.9(3) . . ?
C12 N1 I1 107.8(3) . . ?
C12 N1 C11 112.7(4) . . ?
C12 N1 C13 110.1(4) . . ?
C13 N1 I1 102.8(3) . . ?
C13 N1 C11 112.1(4) . . ?
C2 C1 Fe1 69.7(3) . . ?
C2 C1 C11 125.9(4) . . ?
C5 C1 Fe1 69.6(3) . . ?
C5 C1 C2 107.5(4) . . ?
C5 C1 C11 126.6(4) . . ?
C11 C1 Fe1 127.8(3) . . ?
Fe1 C2 H2 126.5 . . ?
C1 C2 Fe1 69.4(3) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Fe1 69.9(3) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 H2 125.8 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 69.5(3) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(5) . . ?
C4 C3 Fe1 69.0(3) . . ?
C4 C3 H3 126.2 . . ?
Fe1 C4 H4 125.8 . . ?
C3 C4 Fe1 69.9(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 69.7(3) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 126.7 . . ?
C1 C5 Fe1 69.7(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 69.5(3) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 H5 125.7 . . ?
Fe1 C6 H6 126.3 . . ?
C7 C6 Fe1 69.7(3) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Fe1 69.5(3) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.0(5) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.6(3) . . ?
C6 C7 H7 126.3 . . ?
C6 C7 C8 107.5(5) . . ?
C8 C7 Fe1 69.6(3) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 126.2 . . ?
C7 C8 Fe1 69.6(3) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 69.9(3) . . ?
C9 C8 C7 108.3(5) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.6(3) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.4(5) . . ?
C10 C9 Fe1 69.2(3) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 125.7 . . ?
C6 C10 Fe1 70.1(3) . . ?
C6 C10 C9 108.8(5) . . ?
C6 C10 H10 125.6 . . ?
C9 C10 Fe1 70.2(3) . . ?
C9 C10 H10 125.6 . . ?
N1 C11 C1 114.8(4) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C1 C11 H11A 108.6 . . ?
C1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 C14 I1 116.2(5) . . ?
C15 C14 I1 126.0(6) . . ?
C15 C14 F1 117.8(7) . . ?
F3 C15 F2 111.4(6) . . ?
C14 C15 F2 124.7(8) . . ?
C14 C15 F3 123.9(7) . . ?
C16 Fe2 C17 41.0(2) . . ?
C16 Fe2 C18 68.8(2) . . ?
C16 Fe2 C19 68.5(2) . . ?
C16 Fe2 C20 40.7(2) . . ?
C16 Fe2 C21 106.1(2) . . ?
C16 Fe2 C23 161.5(2) . . ?
C16 Fe2 C24 155.5(2) . . ?
C16 Fe2 C25 119.9(2) . . ?
C17 Fe2 C18 41.01(19) . . ?
C17 Fe2 C19 68.8(2) . . ?
C17 Fe2 C20 68.5(2) . . ?
C17 Fe2 C21 119.1(2) . . ?
C17 Fe2 C23 124.8(2) . . ?
C17 Fe2 C24 162.9(2) . . ?
C17 Fe2 C25 154.6(2) . . ?
C19 Fe2 C18 40.7(2) . . ?
C19 Fe2 C21 162.2(2) . . ?
C20 Fe2 C18 68.2(2) . . ?
C20 Fe2 C19 40.3(2) . . ?
C20 Fe2 C21 124.8(2) . . ?
C20 Fe2 C23 156.7(2) . . ?
C20 Fe2 C25 108.2(2) . . ?
C21 Fe2 C18 155.0(2) . . ?
C22 Fe2 C16 124.2(2) . . ?
C22 Fe2 C17 106.7(2) . . ?
C22 Fe2 C18 120.6(2) . . ?
C22 Fe2 C19 156.3(2) . . ?
C22 Fe2 C20 161.6(2) . . ?
C22 Fe2 C21 40.7(2) . . ?
C22 Fe2 C23 40.4(2) . . ?
C22 Fe2 C24 68.0(2) . . ?
C22 Fe2 C25 68.1(2) . . ?
C23 Fe2 C18 108.2(2) . . ?
C23 Fe2 C19 121.8(2) . . ?
C23 Fe2 C21 68.5(2) . . ?
C24 Fe2 C18 126.4(2) . . ?
C24 Fe2 C19 109.1(2) . . ?
C24 Fe2 C20 121.6(2) . . ?
C24 Fe2 C21 68.3(2) . . ?
C24 Fe2 C23 40.8(2) . . ?
C24 Fe2 C25 40.3(2) . . ?
C25 Fe2 C18 163.2(2) . . ?
C25 Fe2 C19 126.1(2) . . ?
C25 Fe2 C21 40.6(2) . . ?
C25 Fe2 C23 68.3(2) . . ?
C27 N2 C26 110.2(5) . . ?
C27 N2 C28 110.4(5) . . ?
C28 N2 C26 110.0(4) . . ?
C17 C16 Fe2 69.5(3) . . ?
C17 C16 C26 127.3(5) . . ?
C20 C16 Fe2 70.0(3) . . ?
C20 C16 C17 107.8(4) . . ?
C20 C16 C26 124.9(5) . . ?
C26 C16 Fe2 125.7(3) . . ?
Fe2 C17 H17 125.9 . . ?
C16 C17 Fe2 69.5(3) . . ?
C16 C17 H17 126.1 . . ?
C16 C17 C18 107.8(5) . . ?
C18 C17 Fe2 70.0(3) . . ?
C18 C17 H17 126.1 . . ?
Fe2 C18 H18 126.9 . . ?
C17 C18 Fe2 68.9(3) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 Fe2 69.6(3) . . ?
C19 C18 C17 107.7(5) . . ?
C19 C18 H18 126.2 . . ?
Fe2 C19 H19 126.2 . . ?
C18 C19 Fe2 69.7(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Fe2 69.6(3) . . ?
C20 C19 C18 108.0(4) . . ?
C20 C19 H19 126.0 . . ?
Fe2 C20 H20 126.6 . . ?
C16 C20 Fe2 69.3(3) . . ?
C16 C20 H20 125.6 . . ?
C19 C20 Fe2 70.0(3) . . ?
C19 C20 C16 108.8(5) . . ?
C19 C20 H20 125.6 . . ?
Fe2 C21 H21 126.4 . . ?
C22 C21 Fe2 69.1(3) . . ?
C22 C21 H21 126.5 . . ?
C22 C21 C25 107.0(5) . . ?
C25 C21 Fe2 69.6(3) . . ?
C25 C21 H21 126.5 . . ?
Fe2 C22 H22 125.6 . . ?
C21 C22 Fe2 70.3(3) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 Fe2 70.3(3) . . ?
C23 C22 C21 109.1(5) . . ?
C23 C22 H22 125.4 . . ?
Fe2 C23 H23 126.5 . . ?
C22 C23 Fe2 69.3(3) . . ?
C22 C23 H23 126.4 . . ?
C22 C23 C24 107.1(5) . . ?
C24 C23 Fe2 69.4(3) . . ?
C24 C23 H23 126.4 . . ?
Fe2 C24 H24 125.9 . . ?
C23 C24 Fe2 69.9(3) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 Fe2 70.1(3) . . ?
C25 C24 C23 108.4(5) . . ?
C25 C24 H24 125.8 . . ?
Fe2 C25 H25 126.3 . . ?
C21 C25 Fe2 69.8(3) . . ?
C21 C25 H25 125.8 . . ?
C24 C25 Fe2 69.6(3) . . ?
C24 C25 C21 108.4(5) . . ?
C24 C25 H25 125.8 . . ?
N2 C26 C16 112.0(4) . . ?
N2 C26 H26A 109.2 . . ?
N2 C26 H26B 109.2 . . ?
C16 C26 H26A 109.2 . . ?
C16 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Crystallization from n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
