# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# 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_fe(qf-h)2
_database_code_depnum_ccdc_archive 'CCDC 2336932'
loop_
_audit_author_name
_audit_author_address
'Andrei V Astachkine'
;University of Arizona
United States of America
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fe(QF--H)2
_chemical_formula_moiety         'C44 H32 Fe N10'
_chemical_formula_sum            'C44 H32 Fe N10'
_chemical_formula_weight         756.64
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8316(11)
_cell_length_b                   10.5680(10)
_cell_length_c                   17.2201(18)
_cell_angle_alpha                81.653(3)
_cell_angle_beta                 83.058(4)
_cell_angle_gamma                85.688(3)
_cell_volume                     1754.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.346
_cell_measurement_theta_min      2.882
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.8395.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'DCM and pentane'
_exptl_crystal_recrystallization_method 'solvent diffusion'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             7161
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.045
_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)+(0.0399P)²+1.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C9B(H9B), C10B(H10B), C15A(H15A), C19A(H19A), C16A(H16A),
 C18A(H18A), C20B(H20B), C18B(H18B), C13A(H13A), C21B(H21B), C11A(H11A),
 C6A(H6A), C2B(H2B), C3A(H3A), C3B(H3B), C20A(H20A), C9A(H9A), C10A(H10A),
 C4A(H4A), C15B(H15B), C21A(H21A), C11B(H11B), C16B(H16B), C12A(H12A), C5A(H5A),
  C6B(H6B), C19B(H19B), C5B(H5B), C12B(H12B), C4B(H4B), C13B(H13B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.74096(4) 0.38765(3) 0.72530(2) 0.01402(11) Uani 1 1 d . . . . .
N3B N 0.7904(2) 0.44365(19) 0.81573(12) 0.0151(4) Uani 1 1 d . . . . .
N5B N 0.6816(2) 0.24142(19) 0.80979(12) 0.0158(4) Uani 1 1 d . . . . .
N3A N 0.7038(2) 0.3393(2) 0.63064(12) 0.0155(4) Uani 1 1 d . . . . .
N2B N 0.8327(2) 0.6266(2) 0.73302(12) 0.0173(4) Uani 1 1 d . . . . .
N5A N 0.5454(2) 0.46366(19) 0.71781(12) 0.0158(4) Uani 1 1 d . . . . .
N1A N 0.9023(2) 0.27882(19) 0.69939(12) 0.0148(4) Uani 1 1 d . . . . .
N1B N 0.8016(2) 0.5550(2) 0.68275(12) 0.0167(4) Uani 1 1 d . . . . .
N4B N 0.7839(2) 0.3680(2) 0.88559(12) 0.0170(4) Uani 1 1 d . . . . .
N2A N 0.9027(2) 0.2190(2) 0.63792(12) 0.0162(4) Uani 1 1 d . . . . .
N4A N 0.5953(2) 0.3892(2) 0.59456(12) 0.0167(4) Uani 1 1 d . . . . .
C7A C 0.7945(2) 0.2547(2) 0.59700(14) 0.0161(5) Uani 1 1 d . . . . .
C14B C 0.7265(2) 0.2574(2) 0.87837(14) 0.0162(5) Uani 1 1 d . . . . .
C7B C 0.8293(2) 0.5651(2) 0.80793(14) 0.0162(5) Uani 1 1 d . . . . .
C14A C 0.5127(3) 0.4591(2) 0.64431(14) 0.0161(5) Uani 1 1 d . . . . .
C8A C 0.7853(3) 0.2005(2) 0.52392(14) 0.0166(5) Uani 1 1 d . . . . .
C1A C 1.0135(2) 0.2362(2) 0.74434(14) 0.0154(5) Uani 1 1 d . . . . .
C2A C 1.0899(3) 0.3253(2) 0.76889(14) 0.0179(5) Uani 1 1 d . . . . .
H2A H 1.064994 0.414189 0.758454 0.022 Uiso 1 1 calc R U . . .
C9B C 0.8876(3) 0.7687(3) 0.84763(16) 0.0208(5) Uani 1 1 d . . . . .
H9B H 0.883354 0.807264 0.794523 0.025 Uiso 1 1 calc R U . . .
C8B C 0.8628(3) 0.6385(2) 0.86890(15) 0.0187(5) Uani 1 1 d . . . . .
C10B C 0.9182(3) 0.8419(3) 0.90323(16) 0.0236(6) Uani 1 1 d . . . . .
H10B H 0.935174 0.929790 0.887779 0.028 Uiso 1 1 calc R U . . .
C1B C 0.7912(3) 0.6245(2) 0.60598(15) 0.0183(5) Uani 1 1 d . . . . .
C22A C 0.4525(3) 0.5247(2) 0.76910(15) 0.0165(5) Uani 1 1 d . . . . .
C15A C 0.3920(3) 0.5214(2) 0.61546(15) 0.0189(5) Uani 1 1 d . . . . .
H15A H 0.375120 0.519513 0.562482 0.023 Uiso 1 1 calc R U . . .
C19A C 0.2558(3) 0.6399(3) 0.87487(16) 0.0214(6) Uani 1 1 d . . . . .
H19A H 0.189709 0.677567 0.910967 0.026 Uiso 1 1 calc R U . . .
C16A C 0.3015(3) 0.5833(2) 0.66466(15) 0.0200(5) Uani 1 1 d . . . . .
H16A H 0.220078 0.625076 0.646303 0.024 Uiso 1 1 calc R U . . .
C18A C 0.2325(3) 0.6433(2) 0.79766(16) 0.0210(5) Uani 1 1 d . . . . .
H18A H 0.150310 0.685098 0.780393 0.025 Uiso 1 1 calc R U . . .
C20B C 0.5150(3) -0.0041(3) 0.72984(17) 0.0253(6) Uani 1 1 d . . . . .
H20B H 0.481030 -0.015337 0.682095 0.030 Uiso 1 1 calc R U . . .
C18B C 0.5552(3) -0.0868(3) 0.86213(17) 0.0236(6) Uani 1 1 d . . . . .
H18B H 0.549006 -0.153483 0.905601 0.028 Uiso 1 1 calc R U . . .
C13A C 0.6596(3) 0.1863(2) 0.49670(15) 0.0203(5) Uani 1 1 d . . . . .
H13A H 0.576155 0.213277 0.525141 0.024 Uiso 1 1 calc R U . . .
C22B C 0.6214(2) 0.1291(2) 0.80485(15) 0.0169(5) Uani 1 1 d . . . . .
C21B C 0.5684(3) 0.1099(3) 0.73556(16) 0.0205(5) Uani 1 1 d . . . . .
H21B H 0.569533 0.176711 0.692177 0.025 Uiso 1 1 calc R U . . .
C11A C 0.7768(3) 0.0932(2) 0.38537(15) 0.0231(6) Uani 1 1 d . . . . .
H11A H 0.773741 0.058258 0.337834 0.028 Uiso 1 1 calc R U . . .
C17A C 0.3277(3) 0.5861(2) 0.74350(15) 0.0180(5) Uani 1 1 d . . . . .
C6A C 1.0475(3) 0.1054(2) 0.76220(15) 0.0195(5) Uani 1 1 d . . . . .
H6A H 0.994367 0.044345 0.746151 0.023 Uiso 1 1 calc R U . . .
C2B C 0.8421(3) 0.5686(3) 0.53946(15) 0.0219(6) Uani 1 1 d . . . . .
H2B H 0.885093 0.484755 0.544948 0.026 Uiso 1 1 calc R U . . .
C3A C 1.2030(3) 0.2832(3) 0.80889(15) 0.0217(6) Uani 1 1 d . . . . .
H3A H 1.257311 0.343893 0.824280 0.026 Uiso 1 1 calc R U . . .
C17B C 0.6118(3) 0.0296(2) 0.87010(16) 0.0205(5) Uani 1 1 d . . . . .
C3B C 0.8299(3) 0.6355(3) 0.46503(16) 0.0251(6) Uani 1 1 d . . . . .
H3B H 0.865962 0.597804 0.419451 0.030 Uiso 1 1 calc R U . . .
C20A C 0.3792(3) 0.5800(3) 0.90019(16) 0.0209(5) Uani 1 1 d . . . . .
H20A H 0.396119 0.577978 0.953524 0.025 Uiso 1 1 calc R U . . .
C9A C 0.9058(3) 0.1594(3) 0.48113(15) 0.0213(6) Uani 1 1 d . . . . .
H9A H 0.991904 0.168576 0.498844 0.026 Uiso 1 1 calc R U . . .
C10A C 0.9012(3) 0.1051(3) 0.41278(16) 0.0233(6) Uani 1 1 d . . . . .
H10A H 0.984018 0.076019 0.384657 0.028 Uiso 1 1 calc R U . . .
C4A C 1.2373(3) 0.1535(3) 0.82654(15) 0.0232(6) Uani 1 1 d . . . . .
H4A H 1.314290 0.125549 0.854355 0.028 Uiso 1 1 calc R U . . .
C15B C 0.7154(3) 0.1618(2) 0.94625(15) 0.0202(5) Uani 1 1 d . . . . .
H15B H 0.746957 0.176264 0.994059 0.024 Uiso 1 1 calc R U . . .
C21A C 0.4748(3) 0.5245(2) 0.84852(15) 0.0186(5) Uani 1 1 d . . . . .
H21A H 0.557513 0.485287 0.866595 0.022 Uiso 1 1 calc R U . . .
C11B C 0.9243(3) 0.7882(3) 0.98059(17) 0.0264(6) Uani 1 1 d . . . . .
H11B H 0.944525 0.838768 1.018581 0.032 Uiso 1 1 calc R U . . .
C16B C 0.6595(3) 0.0505(3) 0.94158(16) 0.0221(6) Uani 1 1 d . . . . .
H16B H 0.652082 -0.013900 0.986246 0.026 Uiso 1 1 calc R U . . .
C12A C 0.6574(3) 0.1327(3) 0.42806(16) 0.0233(6) Uani 1 1 d . . . . .
H12A H 0.571663 0.123047 0.410027 0.028 Uiso 1 1 calc R U . . .
C5A C 1.1593(3) 0.0649(3) 0.80359(15) 0.0223(6) Uani 1 1 d . . . . .
H5A H 1.182310 -0.024010 0.816171 0.027 Uiso 1 1 calc R U . . .
C6B C 0.7282(3) 0.7477(3) 0.59799(16) 0.0234(6) Uani 1 1 d . . . . .
H6B H 0.693976 0.786632 0.643390 0.028 Uiso 1 1 calc R U . . .
C19B C 0.5094(3) -0.1046(3) 0.79299(18) 0.0270(6) Uani 1 1 d . . . . .
H19B H 0.474235 -0.183779 0.787644 0.032 Uiso 1 1 calc R U . . .
C5B C 0.7161(3) 0.8127(3) 0.52282(17) 0.0294(7) Uani 1 1 d . . . . .
H5B H 0.673222 0.896645 0.516973 0.035 Uiso 1 1 calc R U . . .
C12B C 0.9008(3) 0.6606(3) 1.00233(17) 0.0304(7) Uani 1 1 d . . . . .
H12B H 0.905975 0.623071 1.055550 0.037 Uiso 1 1 calc R U . . .
C4B C 0.7655(3) 0.7573(3) 0.45670(17) 0.0281(6) Uani 1 1 d . . . . .
H4B H 0.755473 0.802186 0.405575 0.034 Uiso 1 1 calc R U . . .
C13B C 0.8696(3) 0.5857(3) 0.94736(16) 0.0266(6) Uani 1 1 d . . . . .
H13B H 0.852707 0.497903 0.963539 0.032 Uiso 1 1 calc R U . . .


_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
Fe1 N3B 1.872(2) . ?
Fe1 N5B 2.031(2) . ?
Fe1 N3A 1.862(2) . ?
Fe1 N5A 2.038(2) . ?
Fe1 N1A 1.935(2) . ?
Fe1 N1B 1.923(2) . ?
N3B N4B 1.342(3) . ?
N3B C7B 1.350(3) . ?
N5B C14B 1.347(3) . ?
N5B C22B 1.383(3) . ?
N3A N4A 1.335(3) . ?
N3A C7A 1.355(3) . ?
N2B N1B 1.305(3) . ?
N2B C7B 1.355(3) . ?
N5A C14A 1.351(3) . ?
N5A C22A 1.383(3) . ?
N1A N2A 1.309(3) . ?
N1A C1A 1.424(3) . ?
N1B C1B 1.427(3) . ?
N4B C14B 1.363(3) . ?
N2A C7A 1.347(3) . ?
N4A C14A 1.365(3) . ?
C7A C8A 1.471(3) . ?
C14B C15B 1.429(4) . ?
C7B C8B 1.474(3) . ?
C14A C15A 1.421(3) . ?
C8A C13A 1.399(4) . ?
C8A C9A 1.393(4) . ?
C1A C2A 1.388(3) . ?
C1A C6A 1.396(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.390(4) . ?
C9B H9B 0.9500 . ?
C9B C8B 1.404(4) . ?
C9B C10B 1.387(4) . ?
C8B C13B 1.392(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.377(4) . ?
C1B C2B 1.387(4) . ?
C1B C6B 1.395(4) . ?
C22A C17A 1.431(3) . ?
C22A C21A 1.411(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.353(4) . ?
C19A H19A 0.9500 . ?
C19A C18A 1.371(4) . ?
C19A C20A 1.412(4) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.417(4) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.407(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.370(4) . ?
C20B C19B 1.405(4) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.419(4) . ?
C18B C19B 1.364(4) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.386(4) . ?
C22B C21B 1.405(4) . ?
C22B C17B 1.422(4) . ?
C21B H21B 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C10A 1.384(4) . ?
C11A C12A 1.379(4) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.389(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.385(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(4) . ?
C17B C16B 1.421(4) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.387(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.373(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(4) . ?
C10A H10A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.381(4) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.352(4) . ?
C21A H21A 0.9500 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.375(4) . ?
C16B H16B 0.9500 . ?
C12A H12A 0.9500 . ?
C5A H5A 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.389(4) . ?
C19B H19B 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.376(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.394(4) . ?
C4B H4B 0.9500 . ?
C13B H13B 0.9500 . ?

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
N3B Fe1 N5B 78.84(9) . . ?
N3B Fe1 N5A 103.88(8) . . ?
N3B Fe1 N1A 99.55(9) . . ?
N3B Fe1 N1B 78.90(9) . . ?
N5B Fe1 N5A 93.44(8) . . ?
N3A Fe1 N3B 175.25(9) . . ?
N3A Fe1 N5B 105.26(9) . . ?
N3A Fe1 N5A 78.47(8) . . ?
N3A Fe1 N1A 78.50(9) . . ?
N3A Fe1 N1B 97.20(9) . . ?
N1A Fe1 N5B 86.56(8) . . ?
N1A Fe1 N5A 156.12(8) . . ?
N1B Fe1 N5B 157.21(8) . . ?
N1B Fe1 N5A 87.20(9) . . ?
N1B Fe1 N1A 101.90(9) . . ?
N4B N3B Fe1 121.64(16) . . ?
N4B N3B C7B 121.5(2) . . ?
C7B N3B Fe1 116.88(16) . . ?
C14B N5B Fe1 109.34(16) . . ?
C14B N5B C22B 119.0(2) . . ?
C22B N5B Fe1 131.13(17) . . ?
N4A N3A Fe1 122.04(16) . . ?
N4A N3A C7A 120.3(2) . . ?
C7A N3A Fe1 117.63(16) . . ?
N1B N2B C7B 113.4(2) . . ?
C14A N5A Fe1 108.68(16) . . ?
C14A N5A C22A 118.3(2) . . ?
C22A N5A Fe1 132.69(17) . . ?
N2A N1A Fe1 116.86(16) . . ?
N2A N1A C1A 112.86(19) . . ?
C1A N1A Fe1 129.42(16) . . ?
N2B N1B Fe1 116.95(16) . . ?
N2B N1B C1B 112.8(2) . . ?
C1B N1B Fe1 128.84(16) . . ?
N3B N4B C14B 108.82(19) . . ?
N1A N2A C7A 113.3(2) . . ?
N3A N4A C14A 108.59(19) . . ?
N3A C7A C8A 127.4(2) . . ?
N2A C7A N3A 113.3(2) . . ?
N2A C7A C8A 119.3(2) . . ?
N5B C14B N4B 120.4(2) . . ?
N5B C14B C15B 122.3(2) . . ?
N4B C14B C15B 117.2(2) . . ?
N3B C7B N2B 113.5(2) . . ?
N3B C7B C8B 129.2(2) . . ?
N2B C7B C8B 117.2(2) . . ?
N5A C14A N4A 120.1(2) . . ?
N5A C14A C15A 123.2(2) . . ?
N4A C14A C15A 116.7(2) . . ?
C13A C8A C7A 122.4(2) . . ?
C9A C8A C7A 118.9(2) . . ?
C9A C8A C13A 118.8(2) . . ?
C2A C1A N1A 119.7(2) . . ?
C2A C1A C6A 120.1(2) . . ?
C6A C1A N1A 120.1(2) . . ?
C1A C2A H2A 120.3 . . ?
C1A C2A C3A 119.4(2) . . ?
C3A C2A H2A 120.3 . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C10B C9B C8B 120.8(3) . . ?
C9B C8B C7B 118.8(2) . . ?
C13B C8B C7B 123.3(2) . . ?
C13B C8B C9B 117.9(2) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B C9B 120.6(3) . . ?
C11B C10B H10B 119.7 . . ?
C2B C1B N1B 119.9(2) . . ?
C2B C1B C6B 120.1(2) . . ?
C6B C1B N1B 119.9(2) . . ?
N5A C22A C17A 120.5(2) . . ?
N5A C22A C21A 121.4(2) . . ?
C21A C22A C17A 118.0(2) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A C14A 118.9(2) . . ?
C16A C15A H15A 120.5 . . ?
C18A C19A H19A 120.3 . . ?
C18A C19A C20A 119.3(2) . . ?
C20A C19A H19A 120.3 . . ?
C15A C16A H16A 119.9 . . ?
C15A C16A C17A 120.2(2) . . ?
C17A C16A H16A 119.9 . . ?
C19A C18A H18A 119.3 . . ?
C19A C18A C17A 121.4(2) . . ?
C17A C18A H18A 119.3 . . ?
C21B C20B H20B 119.3 . . ?
C21B C20B C19B 121.5(3) . . ?
C19B C20B H20B 119.3 . . ?
C17B C18B H18B 119.5 . . ?
C19B C18B H18B 119.5 . . ?
C19B C18B C17B 121.0(3) . . ?
C8A C13A H13A 120.1 . . ?
C12A C13A C8A 119.7(2) . . ?
C12A C13A H13A 120.1 . . ?
N5B C22B C21B 121.1(2) . . ?
N5B C22B C17B 120.7(2) . . ?
C21B C22B C17B 118.2(2) . . ?
C20B C21B C22B 120.8(3) . . ?
C20B C21B H21B 119.6 . . ?
C22B C21B H21B 119.6 . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A H11A 120.5 . . ?
C12A C11A C10A 119.0(2) . . ?
C16A C17A C22A 118.7(2) . . ?
C18A C17A C22A 119.4(2) . . ?
C18A C17A C16A 121.8(2) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A C1A 119.6(2) . . ?
C5A C6A H6A 120.2 . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B C1B 119.8(3) . . ?
C3B C2B H2B 120.1 . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(2) . . ?
C4A C3A H3A 119.7 . . ?
C18B C17B C22B 119.4(2) . . ?
C18B C17B C16B 122.0(2) . . ?
C16B C17B C22B 118.5(2) . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.3(3) . . ?
C4B C3B H3B 119.8 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.7(2) . . ?
C21A C20A H20A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.6(2) . . ?
C10A C9A H9A 119.7 . . ?
C11A C10A C9A 120.5(2) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.8(2) . . ?
C5A C4A H4A 120.1 . . ?
C14B C15B H15B 120.4 . . ?
C16B C15B C14B 119.1(2) . . ?
C16B C15B H15B 120.4 . . ?
C22A C21A H21A 119.4 . . ?
C20A C21A C22A 121.2(2) . . ?
C20A C21A H21A 119.4 . . ?
C10B C11B H11B 120.3 . . ?
C12B C11B C10B 119.4(3) . . ?
C12B C11B H11B 120.3 . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B C17B 120.2(2) . . ?
C15B C16B H16B 119.9 . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A C13A 121.5(3) . . ?
C11A C12A H12A 119.3 . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A C6A 120.3(2) . . ?
C4A C5A H5A 119.9 . . ?
C1B C6B H6B 120.4 . . ?
C5B C6B C1B 119.1(3) . . ?
C5B C6B H6B 120.4 . . ?
C20B C19B H19B 120.5 . . ?
C18B C19B C20B 119.1(3) . . ?
C18B C19B H19B 120.5 . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B C6B 120.9(3) . . ?
C4B C5B H5B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C11B C12B C13B 120.9(3) . . ?
C13B C12B H12B 119.6 . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B C3B 119.7(3) . . ?
C5B C4B H4B 120.2 . . ?
C8B C13B C12B 120.5(3) . . ?
C8B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?

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
Fe1 N3B N4B C14B -5.3(3) . . . . ?
Fe1 N3B C7B N2B -3.1(3) . . . . ?
Fe1 N3B C7B C8B 174.6(2) . . . . ?
Fe1 N5B C14B N4B 8.6(3) . . . . ?
Fe1 N5B C14B C15B -172.09(19) . . . . ?
Fe1 N5B C22B C21B -11.6(3) . . . . ?
Fe1 N5B C22B C17B 168.35(18) . . . . ?
Fe1 N3A N4A C14A -9.8(3) . . . . ?
Fe1 N3A C7A N2A -1.1(3) . . . . ?
Fe1 N3A C7A C8A 178.4(2) . . . . ?
Fe1 N5A C14A N4A 11.7(3) . . . . ?
Fe1 N5A C14A C15A -170.3(2) . . . . ?
Fe1 N5A C22A C17A 170.52(18) . . . . ?
Fe1 N5A C22A C21A -11.9(4) . . . . ?
Fe1 N1A N2A C7A 6.9(3) . . . . ?
Fe1 N1A C1A C2A -57.4(3) . . . . ?
Fe1 N1A C1A C6A 123.9(2) . . . . ?
Fe1 N1B C1B C2B -54.0(3) . . . . ?
Fe1 N1B C1B C6B 125.2(2) . . . . ?
N3B N4B C14B N5B -2.9(3) . . . . ?
N3B N4B C14B C15B 177.7(2) . . . . ?
N3B C7B C8B C9B -173.7(2) . . . . ?
N3B C7B C8B C13B 5.5(4) . . . . ?
N5B Fe1 N3B N4B 7.88(17) . . . . ?
N5B Fe1 N3B C7B -170.30(19) . . . . ?
N5B Fe1 N3A N4A 103.29(19) . . . . ?
N5B Fe1 N3A C7A -79.51(19) . . . . ?
N5B C14B C15B C16B 0.9(4) . . . . ?
N5B C22B C21B C20B 176.8(2) . . . . ?
N5B C22B C17B C18B -177.2(2) . . . . ?
N5B C22B C17B C16B 2.9(4) . . . . ?
N3A N4A C14A N5A -2.6(3) . . . . ?
N3A N4A C14A C15A 179.2(2) . . . . ?
N3A C7A C8A C13A -27.4(4) . . . . ?
N3A C7A C8A C9A 153.9(3) . . . . ?
N2B N1B C1B C2B 140.1(2) . . . . ?
N2B N1B C1B C6B -40.7(3) . . . . ?
N2B C7B C8B C9B 4.0(3) . . . . ?
N2B C7B C8B C13B -176.9(2) . . . . ?
N5A Fe1 N3B N4B 98.70(18) . . . . ?
N5A Fe1 N3B C7B -79.49(18) . . . . ?
N5A Fe1 N3A N4A 12.84(18) . . . . ?
N5A Fe1 N3A C7A -170.0(2) . . . . ?
N5A C14A C15A C16A -3.3(4) . . . . ?
N5A C22A C17A C16A -0.1(4) . . . . ?
N5A C22A C17A C18A 177.5(2) . . . . ?
N5A C22A C21A C20A -176.8(2) . . . . ?
N1A Fe1 N3B N4B -76.65(19) . . . . ?
N1A Fe1 N3B C7B 105.16(18) . . . . ?
N1A Fe1 N3A N4A -173.5(2) . . . . ?
N1A Fe1 N3A C7A 3.66(18) . . . . ?
N1A N2A C7A N3A -3.7(3) . . . . ?
N1A N2A C7A C8A 176.7(2) . . . . ?
N1A C1A C2A C3A -176.4(2) . . . . ?
N1A C1A C6A C5A 177.6(2) . . . . ?
N1B Fe1 N3B N4B -177.03(19) . . . . ?
N1B Fe1 N3B C7B 4.79(17) . . . . ?
N1B Fe1 N3A N4A -72.80(19) . . . . ?
N1B Fe1 N3A C7A 104.40(19) . . . . ?
N1B N2B C7B N3B -1.9(3) . . . . ?
N1B N2B C7B C8B -179.9(2) . . . . ?
N1B C1B C2B C3B 179.0(2) . . . . ?
N1B C1B C6B C5B -178.5(2) . . . . ?
N4B N3B C7B N2B 178.7(2) . . . . ?
N4B N3B C7B C8B -3.6(4) . . . . ?
N4B C14B C15B C16B -179.8(2) . . . . ?
N2A N1A C1A C2A 133.7(2) . . . . ?
N2A N1A C1A C6A -45.0(3) . . . . ?
N2A C7A C8A C13A 152.1(2) . . . . ?
N2A C7A C8A C9A -26.5(4) . . . . ?
N4A N3A C7A N2A 176.1(2) . . . . ?
N4A N3A C7A C8A -4.3(4) . . . . ?
N4A C14A C15A C16A 174.8(2) . . . . ?
C7A N3A N4A C14A 173.1(2) . . . . ?
C7A C8A C13A C12A -179.0(2) . . . . ?
C7A C8A C9A C10A 178.6(2) . . . . ?
C14B N5B C22B C21B 177.6(2) . . . . ?
C14B N5B C22B C17B -2.4(3) . . . . ?
C14B C15B C16B C17B -0.4(4) . . . . ?
C7B N3B N4B C14B 172.8(2) . . . . ?
C7B N2B N1B Fe1 6.0(3) . . . . ?
C7B N2B N1B C1B 173.7(2) . . . . ?
C7B C8B C13B C12B -179.5(3) . . . . ?
C14A N5A C22A C17A -2.6(3) . . . . ?
C14A N5A C22A C21A 174.9(2) . . . . ?
C14A C15A C16A C17A 0.3(4) . . . . ?
C8A C13A C12A C11A -0.3(4) . . . . ?
C8A C9A C10A C11A 1.2(4) . . . . ?
C1A N1A N2A C7A 177.2(2) . . . . ?
C1A C2A C3A C4A -2.1(4) . . . . ?
C1A C6A C5A C4A -0.4(4) . . . . ?
C2A C1A C6A C5A -1.0(4) . . . . ?
C2A C3A C4A C5A 0.6(4) . . . . ?
C9B C8B C13B C12B -0.4(4) . . . . ?
C9B C10B C11B C12B 0.5(4) . . . . ?
C8B C9B C10B C11B -0.3(4) . . . . ?
C10B C9B C8B C7B 179.4(2) . . . . ?
C10B C9B C8B C13B 0.2(4) . . . . ?
C10B C11B C12B C13B -0.7(4) . . . . ?
C1B C2B C3B C4B -0.9(4) . . . . ?
C1B C6B C5B C4B -0.1(4) . . . . ?
C22A N5A C14A N4A -173.7(2) . . . . ?
C22A N5A C14A C15A 4.4(4) . . . . ?
C15A C16A C17A C22A 1.3(4) . . . . ?
C15A C16A C17A C18A -176.3(2) . . . . ?
C19A C18A C17A C22A -0.9(4) . . . . ?
C19A C18A C17A C16A 176.7(2) . . . . ?
C19A C20A C21A C22A -0.5(4) . . . . ?
C18A C19A C20A C21A -0.5(4) . . . . ?
C18B C17B C16B C15B 178.6(2) . . . . ?
C13A C8A C9A C10A -0.1(4) . . . . ?
C22B N5B C14B N4B -178.8(2) . . . . ?
C22B N5B C14B C15B 0.5(4) . . . . ?
C22B C17B C16B C15B -1.4(4) . . . . ?
C21B C20B C19B C18B 1.6(4) . . . . ?
C21B C22B C17B C18B 2.8(4) . . . . ?
C21B C22B C17B C16B -177.2(2) . . . . ?
C17A C22A C21A C20A 0.8(4) . . . . ?
C6A C1A C2A C3A 2.3(4) . . . . ?
C2B C1B C6B C5B 0.6(4) . . . . ?
C2B C3B C4B C5B 1.4(4) . . . . ?
C3A C4A C5A C6A 0.6(4) . . . . ?
C17B C18B C19B C20B -1.9(4) . . . . ?
C17B C22B C21B C20B -3.1(4) . . . . ?
C20A C19A C18A C17A 1.2(4) . . . . ?
C9A C8A C13A C12A -0.3(4) . . . . ?
C10A C11A C12A C13A 1.3(4) . . . . ?
C21A C22A C17A C16A -177.8(2) . . . . ?
C21A C22A C17A C18A -0.1(4) . . . . ?
C11B C12B C13B C8B 0.6(5) . . . . ?
C12A C11A C10A C9A -1.8(4) . . . . ?
C6B C1B C2B C3B -0.1(4) . . . . ?
C6B C5B C4B C3B -0.9(4) . . . . ?
C19B C20B C21B C22B 1.0(4) . . . . ?
C19B C18B C17B C22B -0.2(4) . . . . ?
C19B C18B C17B C16B 179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
