# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1992135'
loop_
_audit_author_name
_audit_author_address
'Claire Wilson'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2020-03-23 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
#km569_0m
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H30 Cl3 Fe N4, Cl O4'
_chemical_formula_sum            'C14 H30 Cl4 Fe N4 O4'
_chemical_formula_weight         516.07
_chemical_absolute_configuration ?
_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'
O O 0.0106 0.0060 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   12.504(3)
_cell_length_b                   12.830(3)
_cell_length_c                   13.185(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2115.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1297 before and 0.1078 after correction. The Ratio of minimum to maximum transmission is 0.7817. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.718
_diffrn_reflns_theta_min         1.587
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2952
_reflns_number_total             4010
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.99(4)
 0.01(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C2C(H2Ca,H2Cb), C4C(H4Ca,H4Cb), C1A(H1Aa,H1Ab), C4B(H4Ba,
 H4Bb), C1B(H1Ba,H1Bb), C2B(H2Ba,H2Bb), C4A(H4Aa,H4Ab), C3B(H3Ba,H3Bb),
 C3C(H3Ca,H3Cb), C1C(H1Ca,H1Cb), C3A(H3Aa,H3Ab)
3.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C5(H5a,H5b,H5c)
;
_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
Fe1 Fe 0.45992(8) 0.25208(8) 0.31146(8) 0.0171(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55950(16) 0.19205(16) 0.45089(14) 0.0243(5) Uani 1 1 d . . . . .
Cl3 Cl 0.30652(15) 0.16479(15) 0.25857(15) 0.0252(5) Uani 1 1 d . . . . .
Cl4 Cl 0.46792(15) 0.72731(13) 0.29206(12) 0.0192(4) Uani 1 1 d . . . . .
Cl1 Cl 0.52205(15) 0.40107(14) 0.22870(13) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.5371(4) 0.6872(5) 0.2149(4) 0.0387(16) Uani 1 1 d . . . . .
O1 O 0.4460(4) 0.8349(4) 0.2739(4) 0.0352(15) Uani 1 1 d . . . . .
O4 O 0.3691(4) 0.6708(4) 0.2928(4) 0.0335(15) Uani 1 1 d . . . . .
N4 N 0.6717(5) 0.0422(5) 0.0762(5) 0.0175(14) Uani 1 1 d . . . . .
O2 O 0.5181(5) 0.7157(5) 0.3898(4) 0.0328(15) Uani 1 1 d . . . . .
C6 C 0.7363(7) -0.0221(6) 0.0036(6) 0.027(2) Uani 1 1 d . . . . .
H6A H 0.780382 -0.071627 0.041707 0.041 Uiso 1 1 calc R U . . .
H6B H 0.782566 0.023697 -0.036548 0.041 Uiso 1 1 calc R U . . .
H6C H 0.688123 -0.060315 -0.041693 0.041 Uiso 1 1 calc R U . . .
N2 N 0.2449(5) 0.4857(4) 0.5244(4) 0.0155(14) Uani 1 1 d . . . . .
N1 N 0.3543(5) 0.3583(5) 0.4133(4) 0.0163(14) Uani 1 1 d . . . . .
C2A C 0.3552(6) 0.5279(6) 0.5048(6) 0.023(2) Uani 1 1 d . . . . .
H2AA H 0.387658 0.552401 0.568979 0.027 Uiso 1 1 calc R U . . .
H2AB H 0.351488 0.587433 0.457180 0.027 Uiso 1 1 calc R U . . .
C2C C 0.2550(7) 0.3819(6) 0.5743(6) 0.0247(19) Uani 1 1 d . . . . .
H2CA H 0.183928 0.358269 0.598159 0.030 Uiso 1 1 calc R U . . .
H2CB H 0.302982 0.387232 0.633721 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1842(6) 0.5599(6) 0.5897(6) 0.023(2) Uani 1 1 d . . . . .
H5A H 0.225689 0.574981 0.651053 0.035 Uiso 1 1 calc R U . . .
H5B H 0.115547 0.528619 0.608795 0.035 Uiso 1 1 calc R U . . .
H5C H 0.171420 0.624674 0.552336 0.035 Uiso 1 1 calc R U . . .
C4C C 0.5959(6) -0.0258(6) 0.1354(5) 0.0173(18) Uani 1 1 d . . . . .
H4CA H 0.634623 -0.086586 0.163484 0.021 Uiso 1 1 calc R U . . .
H4CB H 0.538184 -0.051600 0.090570 0.021 Uiso 1 1 calc R U . . .
C1A C 0.4227(6) 0.4406(6) 0.4592(6) 0.0229(18) Uani 1 1 d . . . . .
H1AA H 0.470593 0.469886 0.406656 0.028 Uiso 1 1 calc R U . . .
H1AB H 0.467905 0.409369 0.512891 0.028 Uiso 1 1 calc R U . . .
C4B C 0.6073(6) 0.1215(6) 0.0200(5) 0.024(2) Uani 1 1 d . . . . .
H4BA H 0.567358 0.087855 -0.035877 0.029 Uiso 1 1 calc R U . . .
H4BB H 0.654999 0.175221 -0.009353 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5616(5) 0.1525(5) 0.2014(4) 0.0170(15) Uani 1 1 d . . . . .
C1B C 0.2691(6) 0.4120(6) 0.3538(5) 0.0180(18) Uani 1 1 d . . . . .
H1BA H 0.228983 0.359863 0.313529 0.022 Uiso 1 1 calc R U . . .
H1BB H 0.302559 0.461750 0.305946 0.022 Uiso 1 1 calc R U . . .
C2B C 0.1913(6) 0.4708(6) 0.4233(5) 0.0204(18) Uani 1 1 d . . . . .
H2BA H 0.173087 0.539271 0.393327 0.025 Uiso 1 1 calc R U . . .
H2BB H 0.124517 0.430304 0.431727 0.025 Uiso 1 1 calc R U . . .
C4A C 0.7448(6) 0.0974(6) 0.1493(6) 0.0201(18) Uani 1 1 d . . . . .
H4AA H 0.802494 0.133648 0.111874 0.024 Uiso 1 1 calc R U . . .
H4AB H 0.777944 0.046528 0.196203 0.024 Uiso 1 1 calc R U . . .
C3B C 0.5292(6) 0.1719(6) 0.0952(5) 0.0202(18) Uani 1 1 d . . . . .
H3BA H 0.526453 0.247924 0.082829 0.024 Uiso 1 1 calc R U . . .
H3BB H 0.456644 0.143276 0.083935 0.024 Uiso 1 1 calc R U . . .
C3C C 0.5485(5) 0.0398(5) 0.2216(6) 0.0180(17) Uani 1 1 d . . . . .
H3CA H 0.471545 0.023490 0.228934 0.022 Uiso 1 1 calc R U . . .
H3CB H 0.584601 0.021802 0.286072 0.022 Uiso 1 1 calc R U . . .
C1C C 0.3005(6) 0.3029(6) 0.4979(5) 0.0222(19) Uani 1 1 d . . . . .
H1CA H 0.352459 0.256759 0.532528 0.027 Uiso 1 1 calc R U . . .
H1CB H 0.241948 0.259066 0.470900 0.027 Uiso 1 1 calc R U . . .
C3A C 0.6775(6) 0.1770(6) 0.2095(6) 0.0193(18) Uani 1 1 d . . . . .
H3AA H 0.699262 0.175677 0.281698 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.690887 0.247916 0.182870 0.023 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 Cl2 2.350(2) . ?
Fe1 Cl3 2.328(2) . ?
Fe1 Cl1 2.334(2) . ?
Fe1 N1 2.324(6) . ?
Fe1 N3 2.314(6) . ?
Cl4 O3 1.431(5) . ?
Cl4 O1 1.427(6) . ?
Cl4 O4 1.433(5) . ?
Cl4 O2 1.441(6) . ?
N4 C6 1.499(9) . ?
N4 C4C 1.506(9) . ?
N4 C4B 1.494(9) . ?
N4 C4A 1.506(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N2 C2A 1.504(10) . ?
N2 C2C 1.491(9) . ?
N2 C5 1.492(9) . ?
N2 C2B 1.504(9) . ?
N1 C1A 1.489(9) . ?
N1 C1B 1.492(9) . ?
N1 C1C 1.484(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.525(10) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C1C 1.538(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C3C 1.534(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C3B 1.534(10) . ?
N3 C3B 1.479(8) . ?
N3 C3C 1.479(9) . ?
N3 C3A 1.486(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.535(10) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.543(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?

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
Cl3 Fe1 Cl2 120.87(9) . . ?
Cl3 Fe1 Cl1 121.88(8) . . ?
Cl1 Fe1 Cl2 117.24(8) . . ?
N1 Fe1 Cl2 92.38(15) . . ?
N1 Fe1 Cl3 89.23(16) . . ?
N1 Fe1 Cl1 88.81(15) . . ?
N3 Fe1 Cl2 91.05(16) . . ?
N3 Fe1 Cl3 89.97(15) . . ?
N3 Fe1 Cl1 88.63(16) . . ?
N3 Fe1 N1 176.4(2) . . ?
O3 Cl4 O4 110.2(3) . . ?
O3 Cl4 O2 109.6(3) . . ?
O1 Cl4 O3 110.2(3) . . ?
O1 Cl4 O4 108.9(3) . . ?
O1 Cl4 O2 109.5(3) . . ?
O4 Cl4 O2 108.5(4) . . ?
C6 N4 C4C 110.5(6) . . ?
C6 N4 C4A 109.9(6) . . ?
C4C N4 C4A 108.8(5) . . ?
C4B N4 C6 110.4(6) . . ?
C4B N4 C4C 108.2(6) . . ?
C4B N4 C4A 108.9(6) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2C N2 C2A 108.7(6) . . ?
C2C N2 C5 110.9(6) . . ?
C2C N2 C2B 108.4(6) . . ?
C5 N2 C2A 109.7(6) . . ?
C5 N2 C2B 111.5(6) . . ?
C2B N2 C2A 107.6(5) . . ?
C1A N1 Fe1 108.9(4) . . ?
C1A N1 C1B 107.3(6) . . ?
C1B N1 Fe1 111.9(4) . . ?
C1C N1 Fe1 114.3(4) . . ?
C1C N1 C1A 107.1(6) . . ?
C1C N1 C1B 107.1(6) . . ?
N2 C2A H2AA 110.1 . . ?
N2 C2A H2AB 110.1 . . ?
N2 C2A C1A 108.1(6) . . ?
H2AA C2A H2AB 108.4 . . ?
C1A C2A H2AA 110.1 . . ?
C1A C2A H2AB 110.1 . . ?
N2 C2C H2CA 109.8 . . ?
N2 C2C H2CB 109.8 . . ?
N2 C2C C1C 109.3(6) . . ?
H2CA C2C H2CB 108.3 . . ?
C1C C2C H2CA 109.8 . . ?
C1C C2C H2CB 109.8 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C4C H4CA 110.1 . . ?
N4 C4C H4CB 110.1 . . ?
N4 C4C C3C 108.0(6) . . ?
H4CA C4C H4CB 108.4 . . ?
C3C C4C H4CA 110.1 . . ?
C3C C4C H4CB 110.1 . . ?
N1 C1A C2A 111.3(6) . . ?
N1 C1A H1AA 109.4 . . ?
N1 C1A H1AB 109.4 . . ?
C2A C1A H1AA 109.4 . . ?
C2A C1A H1AB 109.4 . . ?
H1AA C1A H1AB 108.0 . . ?
N4 C4B H4BA 110.1 . . ?
N4 C4B H4BB 110.1 . . ?
N4 C4B C3B 108.0(6) . . ?
H4BA C4B H4BB 108.4 . . ?
C3B C4B H4BA 110.1 . . ?
C3B C4B H4BB 110.1 . . ?
C3B N3 Fe1 110.5(4) . . ?
C3B N3 C3A 107.4(5) . . ?
C3C N3 Fe1 111.5(4) . . ?
C3C N3 C3B 107.7(6) . . ?
C3C N3 C3A 107.5(6) . . ?
C3A N3 Fe1 112.0(4) . . ?
N1 C1B H1BA 109.3 . . ?
N1 C1B H1BB 109.3 . . ?
N1 C1B C2B 111.4(5) . . ?
H1BA C1B H1BB 108.0 . . ?
C2B C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
N2 C2B C1B 108.0(6) . . ?
N2 C2B H2BA 110.1 . . ?
N2 C2B H2BB 110.1 . . ?
C1B C2B H2BA 110.1 . . ?
C1B C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?
N4 C4A H4AA 110.1 . . ?
N4 C4A H4AB 110.1 . . ?
N4 C4A C3A 108.0(6) . . ?
H4AA C4A H4AB 108.4 . . ?
C3A C4A H4AA 110.1 . . ?
C3A C4A H4AB 110.1 . . ?
C4B C3B H3BA 109.3 . . ?
C4B C3B H3BB 109.3 . . ?
N3 C3B C4B 111.5(6) . . ?
N3 C3B H3BA 109.3 . . ?
N3 C3B H3BB 109.3 . . ?
H3BA C3B H3BB 108.0 . . ?
C4C C3C H3CA 109.4 . . ?
C4C C3C H3CB 109.4 . . ?
N3 C3C C4C 111.1(6) . . ?
N3 C3C H3CA 109.4 . . ?
N3 C3C H3CB 109.4 . . ?
H3CA C3C H3CB 108.0 . . ?
N1 C1C C2C 110.2(6) . . ?
N1 C1C H1CA 109.6 . . ?
N1 C1C H1CB 109.6 . . ?
C2C C1C H1CA 109.6 . . ?
C2C C1C H1CB 109.6 . . ?
H1CA C1C H1CB 108.1 . . ?
N3 C3A C4A 110.8(6) . . ?
N3 C3A H3AA 109.5 . . ?
N3 C3A H3AB 109.5 . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 108.1 . . ?

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 N1 C1A C2A 165.8(5) . . . . ?
Fe1 N1 C1B C2B 172.8(5) . . . . ?
Fe1 N1 C1C C2C 166.8(5) . . . . ?
Fe1 N3 C3B C4B 170.3(5) . . . . ?
Fe1 N3 C3C C4C 167.7(5) . . . . ?
Fe1 N3 C3A C4A 170.4(4) . . . . ?
N4 C4C C3C N3 18.6(8) . . . . ?
N4 C4B C3B N3 17.3(9) . . . . ?
N4 C4A C3A N3 17.7(8) . . . . ?
C6 N4 C4C C3C 169.1(6) . . . . ?
C6 N4 C4B C3B 170.5(6) . . . . ?
C6 N4 C4A C3A 170.1(6) . . . . ?
N2 C2A C1A N1 21.2(8) . . . . ?
N2 C2C C1C N1 19.3(9) . . . . ?
N1 C1B C2B N2 18.7(8) . . . . ?
C2A N2 C2C C1C -68.9(8) . . . . ?
C2A N2 C2B C1B 48.5(7) . . . . ?
C2C N2 C2A C1A 45.8(7) . . . . ?
C2C N2 C2B C1B -68.8(8) . . . . ?
C5 N2 C2A C1A 167.2(6) . . . . ?
C5 N2 C2C C1C 170.4(6) . . . . ?
C5 N2 C2B C1B 168.8(6) . . . . ?
C4C N4 C4B C3B 49.4(7) . . . . ?
C4C N4 C4A C3A -68.8(7) . . . . ?
C1A N1 C1B C2B -67.8(7) . . . . ?
C1A N1 C1C C2C 46.1(8) . . . . ?
C4B N4 C4C C3C -69.8(7) . . . . ?
C4B N4 C4A C3A 49.0(7) . . . . ?
C1B N1 C1A C2A 44.5(8) . . . . ?
C1B N1 C1C C2C -68.7(7) . . . . ?
C2B N2 C2A C1A -71.4(7) . . . . ?
C2B N2 C2C C1C 47.7(8) . . . . ?
C4A N4 C4C C3C 48.4(7) . . . . ?
C4A N4 C4B C3B -68.8(8) . . . . ?
C3B N3 C3C C4C 46.3(7) . . . . ?
C3B N3 C3A C4A -68.1(7) . . . . ?
C3C N3 C3B C4B -67.7(7) . . . . ?
C3C N3 C3A C4A 47.6(7) . . . . ?
C1C N1 C1A C2A -70.2(8) . . . . ?
C1C N1 C1B C2B 46.9(8) . . . . ?
C3A N3 C3B C4B 47.9(8) . . . . ?
C3A N3 C3C C4C -69.2(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.99(4)
2 0.01(4)

