# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_cc
_database_code_depnum_ccdc_archive 'CCDC 2110730'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_cc                  
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: Due to twinning and low quality of
the crystal, several restraints have been
employed during refinement 
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 Fe2 N2 O2'
_chemical_formula_weight         406.04

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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'

_cell_length_a                   9.0058(12)
_cell_length_b                   24.672(3)
_cell_length_c                   7.7615(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.513(5)
_cell_angle_gamma                90
_cell_volume                     1569.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5248
_cell_measurement_theta_min      2.619
_cell_measurement_theta_max      26.573

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.862
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1488 (selected reflections only, before parameter refinement)
 R(int) =  0.0821 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7929
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_full        25.090
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             2636
_reflns_number_gt                2252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.966

_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.
;

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+69.9229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.12(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2636
_refine_ls_number_parameters     219
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2166
_refine_ls_wR_factor_gt          0.2126
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.6434(3) 0.39087(13) 0.5705(3) 0.0135(9) Uani 1 1 d . . . . .
Fe2 Fe 0.3342(3) 0.38864(13) 0.4146(3) 0.0110(8) Uani 1 1 d . . . . .
N1 N 0.480(2) 0.2972(8) 0.299(3) 0.020(4) Uani 1 1 d . U . . .
N2 N 0.493(2) 0.2595(8) 0.713(3) 0.027(5) Uani 1 1 d . U . . .
O11 O 0.7388(19) 0.4218(7) 0.273(2) 0.026(4) Uani 1 1 d . U . . .
O12 O 0.485(3) 0.4946(6) 0.472(3) 0.020(3) Uani 1 1 d . U . . .
C1 C 0.284(3) 0.4179(10) 0.136(3) 0.017(5) Uani 1 1 d . U . . .
H1A H 0.1779 0.4362 0.0675 0.021 Uiso 1 1 calc R U . . .
H1B H 0.3757 0.4358 0.1191 0.021 Uiso 1 1 calc R U . . .
C2 C 0.283(3) 0.3626(11) 0.133(4) 0.021(5) Uani 1 1 d . U . . .
H2 H 0.1727 0.3460 0.0640 0.025 Uiso 1 1 calc R U . . .
C3 C 0.418(3) 0.3302(9) 0.134(3) 0.020(4) Uani 1 1 d . U . . .
H3A H 0.3795 0.3070 0.0192 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5049 0.3542 0.1316 0.024 Uiso 1 1 calc R U . . .
C4 C 0.491(3) 0.3275(8) 0.460(3) 0.014(4) Uani 1 1 d . U . . .
C5 C 0.497(2) 0.2899(9) 0.603(3) 0.013(4) Uani 1 1 d . U . . .
C6 C 0.614(3) 0.2630(10) 0.323(3) 0.028(5) Uani 1 1 d . U . . .
H6A H 0.7072 0.2853 0.3333 0.041 Uiso 1 1 calc R U . . .
H6B H 0.5836 0.2387 0.2144 0.041 Uiso 1 1 calc R U . . .
H6C H 0.6432 0.2416 0.4393 0.041 Uiso 1 1 calc R U . . .
C11 C 0.690(3) 0.4045(10) 0.372(3) 0.014(5) Uani 1 1 d . U . . .
C12 C 0.484(4) 0.4473(8) 0.480(4) 0.017(4) Uani 1 1 d . U . . .
C101 C 0.729(3) 0.4281(11) 0.837(3) 0.022(4) Uani 1 1 d . U . . .
H101 H 0.6731 0.4574 0.8764 0.026 Uiso 1 1 calc R U . . .
C102 C 0.714(3) 0.3717(11) 0.858(3) 0.018(4) Uani 1 1 d . U . . .
H102 H 0.6422 0.3545 0.9122 0.022 Uiso 1 1 calc R U . . .
C103 C 0.811(3) 0.3453(10) 0.798(3) 0.019(4) Uani 1 1 d . U . . .
H103 H 0.8268 0.3051 0.8007 0.023 Uiso 1 1 calc R U . . .
C104 C 0.891(2) 0.3840(9) 0.734(3) 0.016(4) Uani 1 1 d . U . . .
H104 H 0.9775 0.3766 0.6866 0.019 Uiso 1 1 calc R U . . .
C105 C 0.839(3) 0.4348(10) 0.764(3) 0.019(4) Uani 1 1 d . U . . .
H105 H 0.8786 0.4705 0.7389 0.023 Uiso 1 1 calc R U . . .
C201 C 0.084(3) 0.3821(10) 0.349(3) 0.022(4) Uani 1 1 d . U . . .
H201 H -0.0037 0.3740 0.2213 0.026 Uiso 1 1 calc R U . . .
C202 C 0.170(3) 0.3434(9) 0.489(3) 0.016(4) Uani 1 1 d . U . . .
H202 H 0.1544 0.3033 0.4795 0.020 Uiso 1 1 calc R U . . .
C203 C 0.278(3) 0.3718(9) 0.644(3) 0.014(4) Uani 1 1 d . U . . .
H203 H 0.3549 0.3553 0.7659 0.017 Uiso 1 1 calc R U . . .
C204 C 0.258(2) 0.4269(9) 0.607(3) 0.013(4) Uani 1 1 d . U . . .
H204 H 0.3161 0.4567 0.6969 0.015 Uiso 1 1 calc R U . . .
C205 C 0.138(3) 0.4333(9) 0.423(3) 0.020(4) Uani 1 1 d . U . . .
H205 H 0.0955 0.4685 0.3572 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 C11 1.79(2) . ?
Fe1 C12 1.91(3) . ?
Fe1 C4 2.02(2) . ?
Fe1 C104 2.07(2) . ?
Fe1 C105 2.08(2) . ?
Fe1 C101 2.10(2) . ?
Fe1 C102 2.11(2) . ?
Fe1 C103 2.11(2) . ?
Fe1 Fe2 2.535(3) . ?
Fe2 C12 1.90(3) . ?
Fe2 C4 1.99(2) . ?
Fe2 C203 2.08(2) . ?
Fe2 C201 2.10(2) . ?
Fe2 C205 2.11(2) . ?
Fe2 C204 2.11(2) . ?
Fe2 C202 2.11(2) . ?
Fe2 C2 2.13(3) . ?
Fe2 C1 2.14(2) . ?
N1 C6 1.42(3) . ?
N1 C4 1.42(3) . ?
N1 C3 1.42(3) . ?
N2 C5 1.14(3) . ?
O11 C11 1.12(3) . ?
O12 C12 1.17(2) . ?
C1 C2 1.37(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.45(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.43(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C101 C105 1.34(3) . ?
C101 C102 1.41(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.32(4) . ?
C102 H102 1.0000 . ?
C103 C104 1.41(3) . ?
C103 H103 1.0000 . ?
C104 C105 1.40(3) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.39(3) . ?
C201 C202 1.41(3) . ?
C201 H201 1.0000 . ?
C202 C203 1.38(3) . ?
C202 H202 1.0000 . ?
C203 C204 1.39(3) . ?
C203 H203 1.0000 . ?
C204 C205 1.40(3) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?

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
C11 Fe1 C12 87.4(12) . . ?
C11 Fe1 C4 98.0(9) . . ?
C12 Fe1 C4 97.6(11) . . ?
C11 Fe1 C104 87.9(9) . . ?
C12 Fe1 C104 137.7(11) . . ?
C4 Fe1 C104 124.6(9) . . ?
C11 Fe1 C105 95.4(10) . . ?
C12 Fe1 C105 99.6(11) . . ?
C4 Fe1 C105 158.6(9) . . ?
C104 Fe1 C105 39.3(9) . . ?
C11 Fe1 C101 130.3(10) . . ?
C12 Fe1 C101 87.6(11) . . ?
C4 Fe1 C101 131.7(9) . . ?
C104 Fe1 C101 64.5(9) . . ?
C105 Fe1 C101 37.3(9) . . ?
C11 Fe1 C102 151.6(10) . . ?
C12 Fe1 C102 113.9(12) . . ?
C4 Fe1 C102 97.5(9) . . ?
C104 Fe1 C102 63.8(9) . . ?
C105 Fe1 C102 63.8(10) . . ?
C101 Fe1 C102 39.3(10) . . ?
C11 Fe1 C103 118.6(9) . . ?
C12 Fe1 C103 149.7(11) . . ?
C4 Fe1 C103 93.9(9) . . ?
C104 Fe1 C103 39.4(9) . . ?
C105 Fe1 C103 64.9(9) . . ?
C101 Fe1 C103 64.2(9) . . ?
C102 Fe1 C103 36.5(10) . . ?
C11 Fe1 Fe2 101.3(7) . . ?
C12 Fe1 Fe2 48.1(8) . . ?
C4 Fe1 Fe2 50.4(6) . . ?
C104 Fe1 Fe2 169.9(6) . . ?
C105 Fe1 Fe2 142.0(6) . . ?
C101 Fe1 Fe2 111.2(7) . . ?
C102 Fe1 Fe2 106.9(7) . . ?
C103 Fe1 Fe2 130.6(6) . . ?
C12 Fe2 C4 99.0(11) . . ?
C12 Fe2 C203 108.8(11) . . ?
C4 Fe2 C203 96.0(8) . . ?
C12 Fe2 C201 134.1(11) . . ?
C4 Fe2 C201 126.5(9) . . ?
C203 Fe2 C201 64.9(9) . . ?
C12 Fe2 C205 96.1(11) . . ?
C4 Fe2 C205 158.7(9) . . ?
C203 Fe2 C205 64.9(9) . . ?
C201 Fe2 C205 38.6(9) . . ?
C12 Fe2 C204 82.8(11) . . ?
C4 Fe2 C204 129.0(8) . . ?
C203 Fe2 C204 38.6(9) . . ?
C201 Fe2 C204 64.8(9) . . ?
C205 Fe2 C204 38.7(8) . . ?
C12 Fe2 C202 146.0(11) . . ?
C4 Fe2 C202 94.4(9) . . ?
C203 Fe2 C202 38.4(9) . . ?
C201 Fe2 C202 39.1(9) . . ?
C205 Fe2 C202 65.0(9) . . ?
C204 Fe2 C202 64.6(8) . . ?
C12 Fe2 C2 109.3(12) . . ?
C4 Fe2 C2 77.8(9) . . ?
C203 Fe2 C2 142.0(9) . . ?
C201 Fe2 C2 88.5(10) . . ?
C205 Fe2 C2 111.1(9) . . ?
C204 Fe2 C2 149.7(9) . . ?
C202 Fe2 C2 104.0(9) . . ?
C12 Fe2 C1 80.8(11) . . ?
C4 Fe2 C1 105.6(8) . . ?
C203 Fe2 C1 154.9(9) . . ?
C201 Fe2 C1 91.5(9) . . ?
C205 Fe2 C1 91.5(9) . . ?
C204 Fe2 C1 124.7(9) . . ?
C202 Fe2 C1 125.2(9) . . ?
C2 Fe2 C1 37.2(10) . . ?
C12 Fe2 Fe1 48.5(9) . . ?
C4 Fe2 Fe1 51.3(7) . . ?
C203 Fe2 Fe1 101.8(6) . . ?
C201 Fe2 Fe1 166.7(7) . . ?
C205 Fe2 Fe1 138.1(6) . . ?
C204 Fe2 Fe1 105.6(6) . . ?
C202 Fe2 Fe1 129.4(6) . . ?
C2 Fe2 Fe1 102.9(7) . . ?
C1 Fe2 Fe1 101.7(6) . . ?
C6 N1 C4 116.7(19) . . ?
C6 N1 C3 117.0(19) . . ?
C4 N1 C3 110.3(18) . . ?
C2 C1 Fe2 71.0(15) . . ?
C2 C1 H1A 116.5 . . ?
Fe2 C1 H1A 116.5 . . ?
C2 C1 H1B 116.5 . . ?
Fe2 C1 H1B 116.5 . . ?
H1A C1 H1B 113.5 . . ?
C1 C2 C3 123(2) . . ?
C1 C2 Fe2 71.7(15) . . ?
C3 C2 Fe2 109.7(17) . . ?
C1 C2 H2 114.7 . . ?
C3 C2 H2 114.7 . . ?
Fe2 C2 H2 114.7 . . ?
N1 C3 C2 109.4(19) . . ?
N1 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C5 107.8(19) . . ?
N1 C4 Fe2 117.2(15) . . ?
C5 C4 Fe2 114.8(15) . . ?
N1 C4 Fe1 124.7(15) . . ?
C5 C4 Fe1 111.8(15) . . ?
Fe2 C4 Fe1 78.3(7) . . ?
N2 C5 C4 177(2) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C11 Fe1 165(2) . . ?
O12 C12 Fe2 140(3) . . ?
O12 C12 Fe1 136(3) . . ?
Fe2 C12 Fe1 83.4(8) . . ?
C105 C101 C102 107(2) . . ?
C105 C101 Fe1 70.8(14) . . ?
C102 C101 Fe1 70.7(14) . . ?
C105 C101 H101 126.4 . . ?
C102 C101 H101 126.4 . . ?
Fe1 C101 H101 126.4 . . ?
C103 C102 C101 110(2) . . ?
C103 C102 Fe1 71.9(14) . . ?
C101 C102 Fe1 70.0(13) . . ?
C103 C102 H102 125.2 . . ?
C101 C102 H102 125.2 . . ?
Fe1 C102 H102 125.2 . . ?
C102 C103 C104 108(2) . . ?
C102 C103 Fe1 71.5(15) . . ?
C104 C103 Fe1 68.6(12) . . ?
C102 C103 H103 126.2 . . ?
C104 C103 H103 126.2 . . ?
Fe1 C103 H103 126.2 . . ?
C105 C104 C103 106.7(19) . . ?
C105 C104 Fe1 70.9(12) . . ?
C103 C104 Fe1 71.9(12) . . ?
C105 C104 H104 126.5 . . ?
C103 C104 H104 126.5 . . ?
Fe1 C104 H104 126.5 . . ?
C101 C105 C104 109(2) . . ?
C101 C105 Fe1 71.9(14) . . ?
C104 C105 Fe1 69.8(12) . . ?
C101 C105 H105 125.6 . . ?
C104 C105 H105 125.6 . . ?
Fe1 C105 H105 125.6 . . ?
C205 C201 C202 108(2) . . ?
C205 C201 Fe2 71.1(13) . . ?
C202 C201 Fe2 71.1(13) . . ?
C205 C201 H201 125.9 . . ?
C202 C201 H201 125.9 . . ?
Fe2 C201 H201 125.9 . . ?
C203 C202 C201 107(2) . . ?
C203 C202 Fe2 69.4(13) . . ?
C201 C202 Fe2 69.7(13) . . ?
C203 C202 H202 126.6 . . ?
C201 C202 H202 126.6 . . ?
Fe2 C202 H202 126.6 . . ?
C202 C203 C204 109(2) . . ?
C202 C203 Fe2 72.1(13) . . ?
C204 C203 Fe2 71.9(13) . . ?
C202 C203 H203 125.2 . . ?
C204 C203 H203 125.2 . . ?
Fe2 C203 H203 125.2 . . ?
C203 C204 C205 108(2) . . ?
C203 C204 Fe2 69.5(12) . . ?
C205 C204 Fe2 70.5(12) . . ?
C203 C204 H204 126.2 . . ?
C205 C204 H204 126.2 . . ?
Fe2 C204 H204 126.2 . . ?
C201 C205 C204 108(2) . . ?
C201 C205 Fe2 70.4(13) . . ?
C204 C205 Fe2 70.8(12) . . ?
C201 C205 H205 126.0 . . ?
C204 C205 H205 126.0 . . ?
Fe2 C205 H205 126.0 . . ?

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
Fe2 C1 C2 C3 -102(2) . . . . ?
C6 N1 C3 C2 -179(2) . . . . ?
C4 N1 C3 C2 -43(3) . . . . ?
C1 C2 C3 N1 119(3) . . . . ?
Fe2 C2 C3 N1 38(2) . . . . ?
C6 N1 C4 C5 -64(3) . . . . ?
C3 N1 C4 C5 159.7(18) . . . . ?
C6 N1 C4 Fe2 165.1(17) . . . . ?
C3 N1 C4 Fe2 28(2) . . . . ?
C6 N1 C4 Fe1 71(2) . . . . ?
C3 N1 C4 Fe1 -66(2) . . . . ?
C12 Fe1 C11 O11 82(8) . . . . ?
C104 Fe1 C11 O11 -56(8) . . . . ?
C105 Fe1 C11 O11 -18(8) . . . . ?
C101 Fe1 C11 O11 -3(8) . . . . ?
C102 Fe1 C11 O11 -59(9) . . . . ?
C103 Fe1 C11 O11 -82(8) . . . . ?
Fe2 Fe1 C11 O11 128(8) . . . . ?
C4 Fe2 C12 O12 170(4) . . . . ?
C203 Fe2 C12 O12 -91(4) . . . . ?
C201 Fe2 C12 O12 -18(5) . . . . ?
C205 Fe2 C12 O12 -25(4) . . . . ?
C204 Fe2 C12 O12 -62(4) . . . . ?
C202 Fe2 C12 O12 -78(4) . . . . ?
C2 Fe2 C12 O12 90(4) . . . . ?
C1 Fe2 C12 O12 65(4) . . . . ?
Fe1 Fe2 C12 O12 180(5) . . . . ?
C4 Fe2 C12 Fe1 -10.2(11) . . . . ?
C203 Fe2 C12 Fe1 89.2(11) . . . . ?
C201 Fe2 C12 Fe1 162.2(10) . . . . ?
C205 Fe2 C12 Fe1 154.7(9) . . . . ?
C204 Fe2 C12 Fe1 118.3(11) . . . . ?
C202 Fe2 C12 Fe1 101.8(17) . . . . ?
C2 Fe2 C12 Fe1 -90.4(12) . . . . ?
C1 Fe2 C12 Fe1 -114.7(11) . . . . ?
C105 C101 C102 C103 0(3) . . . . ?
Fe1 C101 C102 C103 61.3(18) . . . . ?
C105 C101 C102 Fe1 -61.8(16) . . . . ?
C101 C102 C103 C104 -1(3) . . . . ?
Fe1 C102 C103 C104 59.4(15) . . . . ?
C101 C102 C103 Fe1 -60.1(17) . . . . ?
C102 C103 C104 C105 2(3) . . . . ?
Fe1 C103 C104 C105 62.8(14) . . . . ?
C102 C103 C104 Fe1 -61.2(17) . . . . ?
C102 C101 C105 C104 1(3) . . . . ?
Fe1 C101 C105 C104 -60.3(15) . . . . ?
C102 C101 C105 Fe1 61.7(16) . . . . ?
C103 C104 C105 C101 -2(3) . . . . ?
Fe1 C104 C105 C101 61.6(16) . . . . ?
C103 C104 C105 Fe1 -63.5(14) . . . . ?
C205 C201 C202 C203 -2(3) . . . . ?
Fe2 C201 C202 C203 59.8(15) . . . . ?
C205 C201 C202 Fe2 -61.8(16) . . . . ?
C201 C202 C203 C204 3(3) . . . . ?
Fe2 C202 C203 C204 62.6(15) . . . . ?
C201 C202 C203 Fe2 -60.0(16) . . . . ?
C202 C203 C204 C205 -2(3) . . . . ?
Fe2 C203 C204 C205 60.5(15) . . . . ?
C202 C203 C204 Fe2 -62.7(15) . . . . ?
C202 C201 C205 C204 1(2) . . . . ?
Fe2 C201 C205 C204 -61.2(15) . . . . ?
C202 C201 C205 Fe2 61.8(16) . . . . ?
C203 C204 C205 C201 1(2) . . . . ?
Fe2 C204 C205 C201 60.9(15) . . . . ?
C203 C204 C205 Fe2 -59.9(15) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.211



