# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_gcy2024032601
_database_code_depnum_ccdc_archive 'CCDC 2448783'
loop_
_audit_author_name
_audit_author_address
'Congyu Gao'
;Inner Mongolia University
China
;
_audit_update_record             
;
2025-05-05 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;

_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            'C27 H21 Fe N O3'
_chemical_formula_weight         463.30

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2329(10)
_cell_length_b                   13.9649(12)
_cell_length_c                   11.1832(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.664(5)
_cell_angle_gamma                90
_cell_volume                     2150.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3668
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20661
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         28.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5419
_reflns_number_gt                3352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+0.3297P] 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_number_reflns         5419
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.64193(3) 0.10808(3) 0.31972(3) 0.04202(14) Uani 1 1 d . . . . .
O1 O 0.39270(15) 0.00008(16) 0.14718(19) 0.0596(6) Uani 1 1 d . . . . .
O2 O 0.19370(15) 0.11415(15) 0.05151(18) 0.0572(6) Uani 1 1 d . . . . .
O3 O 0.0142(2) -0.0731(2) -0.3035(2) 0.0830(8) Uani 1 1 d . . . . .
N1 N 0.09561(16) 0.00216(18) -0.1268(2) 0.0494(6) Uani 1 1 d . . . . .
H8 H 0.1259 0.0545 -0.1013 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6090(2) 0.0901(3) 0.1332(2) 0.0570(8) Uani 1 1 d . . . . .
H16 H 0.6182 0.0348 0.0910 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6756(2) 0.1655(3) 0.1696(3) 0.0630(9) Uani 1 1 d . . . . .
H15 H 0.7370 0.1682 0.1548 0.076 Uiso 1 1 calc R U . . .
C3 C 0.6351(2) 0.2377(2) 0.2327(3) 0.0557(8) Uani 1 1 d . . . . .
H1 H 0.6645 0.2944 0.2664 0.067 Uiso 1 1 calc R U . . .
C4 C 0.54141(19) 0.2052(2) 0.2334(2) 0.0450(7) Uani 1 1 d . . . . .
C5 C 0.52499(19) 0.1144(2) 0.1732(2) 0.0440(6) Uani 1 1 d . . . . .
C6 C 0.43097(19) 0.0762(2) 0.1840(2) 0.0441(6) Uani 1 1 d . . . . .
C7 C 0.39126(18) 0.1527(2) 0.2524(2) 0.0388(6) Uani 1 1 d . . . . .
C8 C 0.45691(18) 0.2298(2) 0.2818(2) 0.0411(6) Uani 1 1 d . . . . .
C9 C 0.4376(2) 0.3073(2) 0.3479(3) 0.0517(7) Uani 1 1 d . . . . .
H14 H 0.4807 0.3584 0.3676 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3511(2) 0.3063(2) 0.3841(3) 0.0593(8) Uani 1 1 d . . . . .
H2 H 0.3364 0.3580 0.4286 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2865(2) 0.2310(2) 0.3560(3) 0.0532(7) Uani 1 1 d . . . . .
H3 H 0.2295 0.2330 0.3822 0.064 Uiso 1 1 calc R U . . .
C12 C 0.30506(18) 0.1520(2) 0.2889(2) 0.0432(6) Uani 1 1 d . . . . .
C13 C 0.2375(2) 0.0678(2) 0.2619(2) 0.0481(7) Uani 1 1 d . . . . .
H13 H 0.1859 0.0773 0.3033 0.058 Uiso 1 1 calc R U . . .
H4 H 0.2730 0.0107 0.2966 0.058 Uiso 1 1 calc R U . . .
C14 C 0.19191(17) 0.0507(2) 0.1251(2) 0.0422(6) Uani 1 1 d . . . . .
C15 C 0.14290(17) -0.0429(2) 0.0886(2) 0.0390(6) Uani 1 1 d . . . . .
C16 C 0.09471(18) -0.0655(2) -0.0349(2) 0.0417(6) Uani 1 1 d . . . . .
C17 C 0.0554(2) -0.0030(3) -0.2511(3) 0.0548(8) Uani 1 1 d . . . . .
C18 C 0.0660(3) 0.0874(3) -0.3195(3) 0.0709(10) Uani 1 1 d . . . . .
H5 H 0.0577 0.0731 -0.4055 0.106 Uiso 1 1 calc R U . . .
H7 H 0.1295 0.1139 -0.2863 0.106 Uiso 1 1 calc R U . . .
H6 H 0.0177 0.1328 -0.3104 0.106 Uiso 1 1 calc R U . . .
C19 C 0.0468(2) -0.1531(2) -0.0607(3) 0.0552(7) Uani 1 1 d . . . . .
H12 H 0.0144 -0.1682 -0.1417 0.066 Uiso 1 1 calc R U . . .
C20 C 0.0471(2) -0.2171(2) 0.0321(3) 0.0619(8) Uani 1 1 d . . . . .
H9 H 0.0140 -0.2748 0.0134 0.074 Uiso 1 1 calc R U . . .
C21 C 0.0950(2) -0.1979(2) 0.1518(3) 0.0578(8) Uani 1 1 d . . . . .
H10 H 0.0963 -0.2427 0.2137 0.069 Uiso 1 1 calc R U . . .
C22 C 0.14126(19) -0.1113(2) 0.1792(3) 0.0472(7) Uani 1 1 d . . . . .
H11 H 0.1726 -0.0977 0.2610 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6157(2) 0.0079(3) 0.4402(3) 0.0596(8) Uani 1 1 d . . . . .
H21 H 0.5607 -0.0304 0.4288 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6283(2) 0.0989(2) 0.4957(2) 0.0568(8) Uani 1 1 d . . . . .
H20 H 0.5829 0.1316 0.5270 0.068 Uiso 1 1 calc R U . . .
C25 C 0.7220(2) 0.1321(3) 0.4955(3) 0.0567(8) Uani 1 1 d . . . . .
H19 H 0.7492 0.1904 0.5266 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7668(2) 0.0607(3) 0.4395(3) 0.0581(8) Uani 1 1 d . . . . .
H17 H 0.8291 0.0638 0.4277 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7019(2) -0.0151(2) 0.4047(3) 0.0602(8) Uani 1 1 d . . . . .
H18 H 0.7131 -0.0710 0.3652 0.072 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 C5 2.021(2) . ?
Fe1 C2 2.025(3) . ?
Fe1 C24 2.029(3) . ?
Fe1 C4 2.030(3) . ?
Fe1 C25 2.035(3) . ?
Fe1 C1 2.035(3) . ?
Fe1 C23 2.041(3) . ?
Fe1 C27 2.045(3) . ?
Fe1 C26 2.045(3) . ?
Fe1 C3 2.046(3) . ?
O1 C6 1.217(3) . ?
O2 C14 1.214(3) . ?
O3 C17 1.214(4) . ?
N1 C17 1.364(3) . ?
N1 C16 1.398(3) . ?
N1 H8 0.8600 . ?
C1 C2 1.408(5) . ?
C1 C5 1.420(4) . ?
C1 H16 0.9300 . ?
C2 C3 1.433(5) . ?
C2 H15 0.9300 . ?
C3 C4 1.410(4) . ?
C3 H1 0.9300 . ?
C4 C5 1.427(4) . ?
C4 C8 1.479(4) . ?
C5 C6 1.474(4) . ?
C6 C7 1.505(4) . ?
C7 C12 1.387(4) . ?
C7 C8 1.409(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.389(4) . ?
C9 H14 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H2 0.9300 . ?
C11 C12 1.397(4) . ?
C11 H3 0.9300 . ?
C12 C13 1.501(4) . ?
C13 C14 1.522(3) . ?
C13 H13 0.9700 . ?
C13 H4 0.9700 . ?
C14 C15 1.490(4) . ?
C15 C22 1.396(4) . ?
C15 C16 1.414(4) . ?
C16 C19 1.396(4) . ?
C17 C18 1.503(5) . ?
C18 H5 0.9600 . ?
C18 H7 0.9600 . ?
C18 H6 0.9600 . ?
C19 C20 1.369(4) . ?
C19 H12 0.9300 . ?
C20 C21 1.366(4) . ?
C20 H9 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H10 0.9300 . ?
C22 H11 0.9300 . ?
C23 C24 1.406(4) . ?
C23 C27 1.418(4) . ?
C23 H21 0.9300 . ?
C24 C25 1.412(4) . ?
C24 H20 0.9300 . ?
C25 C26 1.412(4) . ?
C25 H19 0.9300 . ?
C26 C27 1.395(4) . ?
C26 H17 0.9300 . ?
C27 H18 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
C5 Fe1 C2 68.25(12) . . ?
C5 Fe1 C24 121.87(12) . . ?
C2 Fe1 C24 158.38(15) . . ?
C5 Fe1 C4 41.25(11) . . ?
C2 Fe1 C4 68.11(12) . . ?
C24 Fe1 C4 105.94(12) . . ?
C5 Fe1 C25 157.09(12) . . ?
C2 Fe1 C25 122.91(14) . . ?
C24 Fe1 C25 40.65(13) . . ?
C4 Fe1 C25 120.28(12) . . ?
C5 Fe1 C1 40.98(11) . . ?
C2 Fe1 C1 40.57(13) . . ?
C24 Fe1 C1 158.83(13) . . ?
C4 Fe1 C1 69.09(12) . . ?
C25 Fe1 C1 159.75(13) . . ?
C5 Fe1 C23 108.35(12) . . ?
C2 Fe1 C23 160.07(15) . . ?
C24 Fe1 C23 40.41(12) . . ?
C4 Fe1 C23 123.20(12) . . ?
C25 Fe1 C23 68.08(13) . . ?
C1 Fe1 C23 123.97(14) . . ?
C5 Fe1 C27 125.09(13) . . ?
C2 Fe1 C27 124.08(14) . . ?
C24 Fe1 C27 68.11(13) . . ?
C4 Fe1 C27 160.79(12) . . ?
C25 Fe1 C27 67.92(13) . . ?
C1 Fe1 C27 109.46(13) . . ?
C23 Fe1 C27 40.61(13) . . ?
C5 Fe1 C26 161.07(12) . . ?
C2 Fe1 C26 108.79(13) . . ?
C24 Fe1 C26 67.98(12) . . ?
C4 Fe1 C26 156.71(13) . . ?
C25 Fe1 C26 40.51(12) . . ?
C1 Fe1 C26 124.60(12) . . ?
C23 Fe1 C26 67.66(13) . . ?
C27 Fe1 C26 39.87(13) . . ?
C5 Fe1 C3 69.21(12) . . ?
C2 Fe1 C3 41.21(13) . . ?
C24 Fe1 C3 120.82(13) . . ?
C4 Fe1 C3 40.48(11) . . ?
C25 Fe1 C3 105.14(14) . . ?
C1 Fe1 C3 69.57(13) . . ?
C23 Fe1 C3 157.80(13) . . ?
C27 Fe1 C3 158.39(13) . . ?
C26 Fe1 C3 121.77(13) . . ?
C17 N1 C16 129.3(3) . . ?
C17 N1 H8 115.3 . . ?
C16 N1 H8 115.3 . . ?
C2 C1 C5 106.8(3) . . ?
C2 C1 Fe1 69.36(16) . . ?
C5 C1 Fe1 68.98(14) . . ?
C2 C1 H16 126.6 . . ?
C5 C1 H16 126.6 . . ?
Fe1 C1 H16 126.6 . . ?
C1 C2 C3 110.1(3) . . ?
C1 C2 Fe1 70.07(16) . . ?
C3 C2 Fe1 70.16(16) . . ?
C1 C2 H15 125.0 . . ?
C3 C2 H15 125.0 . . ?
Fe1 C2 H15 126.4 . . ?
C4 C3 C2 106.0(3) . . ?
C4 C3 Fe1 69.14(17) . . ?
C2 C3 Fe1 68.63(18) . . ?
C4 C3 H1 127.0 . . ?
C2 C3 H1 127.0 . . ?
Fe1 C3 H1 126.8 . . ?
C3 C4 C5 109.0(3) . . ?
C3 C4 C8 141.7(3) . . ?
C5 C4 C8 109.2(2) . . ?
C3 C4 Fe1 70.38(17) . . ?
C5 C4 Fe1 69.04(15) . . ?
C8 C4 Fe1 121.46(17) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C6 142.5(3) . . ?
C4 C5 C6 109.1(2) . . ?
C1 C5 Fe1 70.04(15) . . ?
C4 C5 Fe1 69.71(15) . . ?
C6 C5 Fe1 119.72(17) . . ?
O1 C6 C5 128.8(3) . . ?
O1 C6 C7 126.8(3) . . ?
C5 C6 C7 104.5(2) . . ?
C12 C7 C8 121.4(2) . . ?
C12 C7 C6 128.2(3) . . ?
C8 C7 C6 110.4(2) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 C4 132.1(3) . . ?
C7 C8 C4 106.8(2) . . ?
C8 C9 C10 117.4(3) . . ?
C8 C9 H14 121.3 . . ?
C10 C9 H14 121.3 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H2 119.0 . . ?
C9 C10 H2 119.0 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H3 119.4 . . ?
C12 C11 H3 119.4 . . ?
C7 C12 C11 117.0(3) . . ?
C7 C12 C13 121.1(3) . . ?
C11 C12 C13 121.9(2) . . ?
C12 C13 C14 114.4(2) . . ?
C12 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
C12 C13 H4 108.7 . . ?
C14 C13 H4 108.7 . . ?
H13 C13 H4 107.6 . . ?
O2 C14 C15 122.9(2) . . ?
O2 C14 C13 119.4(3) . . ?
C15 C14 C13 117.6(2) . . ?
C22 C15 C16 117.6(3) . . ?
C22 C15 C14 119.6(2) . . ?
C16 C15 C14 122.7(2) . . ?
C19 C16 N1 122.4(2) . . ?
C19 C16 C15 119.2(3) . . ?
N1 C16 C15 118.4(2) . . ?
O3 C17 N1 124.1(3) . . ?
O3 C17 C18 122.0(3) . . ?
N1 C17 C18 113.9(3) . . ?
C17 C18 H5 109.5 . . ?
C17 C18 H7 109.5 . . ?
H5 C18 H7 109.5 . . ?
C17 C18 H6 109.5 . . ?
H5 C18 H6 109.5 . . ?
H7 C18 H6 109.5 . . ?
C20 C19 C16 120.5(3) . . ?
C20 C19 H12 119.7 . . ?
C16 C19 H12 119.7 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H9 119.3 . . ?
C19 C20 H9 119.3 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H10 120.5 . . ?
C22 C21 H10 120.5 . . ?
C21 C22 C15 122.3(3) . . ?
C21 C22 H11 118.8 . . ?
C15 C22 H11 118.8 . . ?
C24 C23 C27 107.8(3) . . ?
C24 C23 Fe1 69.35(17) . . ?
C27 C23 Fe1 69.84(18) . . ?
C24 C23 H21 126.1 . . ?
C27 C23 H21 126.1 . . ?
Fe1 C23 H21 126.3 . . ?
C23 C24 C25 108.1(3) . . ?
C23 C24 Fe1 70.24(16) . . ?
C25 C24 Fe1 69.87(16) . . ?
C23 C24 H20 125.9 . . ?
C25 C24 H20 125.9 . . ?
Fe1 C24 H20 125.5 . . ?
C26 C25 C24 107.5(3) . . ?
C26 C25 Fe1 70.14(16) . . ?
C24 C25 Fe1 69.48(16) . . ?
C26 C25 H19 126.2 . . ?
C24 C25 H19 126.2 . . ?
Fe1 C25 H19 125.7 . . ?
C27 C26 C25 108.6(3) . . ?
C27 C26 Fe1 70.05(17) . . ?
C25 C26 Fe1 69.35(16) . . ?
C27 C26 H17 125.7 . . ?
C25 C26 H17 125.7 . . ?
Fe1 C26 H17 126.5 . . ?
C26 C27 C23 108.0(3) . . ?
C26 C27 Fe1 70.07(18) . . ?
C23 C27 Fe1 69.56(18) . . ?
C26 C27 H18 126.0 . . ?
C23 C27 H18 126.0 . . ?
Fe1 C27 H18 125.9 . . ?

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
C5 C1 C2 C3 0.2(3) . . . . ?
Fe1 C1 C2 C3 -58.9(2) . . . . ?
C5 C1 C2 Fe1 59.05(19) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
Fe1 C2 C3 C4 -59.34(19) . . . . ?
C1 C2 C3 Fe1 58.8(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
Fe1 C3 C4 C5 -58.37(18) . . . . ?
C2 C3 C4 C8 175.3(3) . . . . ?
Fe1 C3 C4 C8 116.3(4) . . . . ?
C2 C3 C4 Fe1 59.0(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Fe1 C1 C5 C4 59.53(18) . . . . ?
C2 C1 C5 C6 -172.4(3) . . . . ?
Fe1 C1 C5 C6 -113.2(4) . . . . ?
C2 C1 C5 Fe1 -59.3(2) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C8 C4 C5 C1 -177.0(2) . . . . ?
Fe1 C4 C5 C1 -59.74(18) . . . . ?
C3 C4 C5 C6 174.7(2) . . . . ?
C8 C4 C5 C6 -1.7(3) . . . . ?
Fe1 C4 C5 C6 115.56(19) . . . . ?
C3 C4 C5 Fe1 59.18(19) . . . . ?
C8 C4 C5 Fe1 -117.29(19) . . . . ?
C1 C5 C6 O1 -5.6(6) . . . . ?
C4 C5 C6 O1 -178.2(3) . . . . ?
Fe1 C5 C6 O1 -101.2(3) . . . . ?
C1 C5 C6 C7 174.2(3) . . . . ?
C4 C5 C6 C7 1.6(3) . . . . ?
Fe1 C5 C6 C7 78.5(2) . . . . ?
O1 C6 C7 C12 1.1(4) . . . . ?
C5 C6 C7 C12 -178.7(2) . . . . ?
O1 C6 C7 C8 179.0(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C9 -178.0(2) . . . . ?
C12 C7 C8 C4 177.8(2) . . . . ?
C6 C7 C8 C4 -0.2(3) . . . . ?
C3 C4 C8 C9 4.0(6) . . . . ?
C5 C4 C8 C9 178.7(3) . . . . ?
Fe1 C4 C8 C9 102.0(3) . . . . ?
C3 C4 C8 C7 -173.4(3) . . . . ?
C5 C4 C8 C7 1.2(3) . . . . ?
Fe1 C4 C8 C7 -75.4(2) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C4 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C8 C7 C12 C11 0.0(4) . . . . ?
C6 C7 C12 C11 177.6(2) . . . . ?
C8 C7 C12 C13 -177.4(2) . . . . ?
C6 C7 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C10 C11 C12 C13 177.5(3) . . . . ?
C7 C12 C13 C14 -65.4(3) . . . . ?
C11 C12 C13 C14 117.3(3) . . . . ?
C12 C13 C14 O2 -16.5(4) . . . . ?
C12 C13 C14 C15 166.1(2) . . . . ?
O2 C14 C15 C22 -178.0(3) . . . . ?
C13 C14 C15 C22 -0.7(4) . . . . ?
O2 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C15 C16 177.4(2) . . . . ?
C17 N1 C16 C19 -1.5(4) . . . . ?
C17 N1 C16 C15 179.6(3) . . . . ?
C22 C15 C16 C19 1.0(4) . . . . ?
C14 C15 C16 C19 -177.1(2) . . . . ?
C22 C15 C16 N1 180.0(2) . . . . ?
C14 C15 C16 N1 1.8(4) . . . . ?
C16 N1 C17 O3 -3.6(5) . . . . ?
C16 N1 C17 C18 176.1(3) . . . . ?
N1 C16 C19 C20 -179.5(3) . . . . ?
C15 C16 C19 C20 -0.6(4) . . . . ?
C16 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C20 C21 C22 C15 -1.5(5) . . . . ?
C16 C15 C22 C21 0.0(4) . . . . ?
C14 C15 C22 C21 178.2(3) . . . . ?
C27 C23 C24 C25 -0.4(3) . . . . ?
Fe1 C23 C24 C25 -59.8(2) . . . . ?
C27 C23 C24 Fe1 59.5(2) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
Fe1 C24 C25 C26 -60.1(2) . . . . ?
C23 C24 C25 Fe1 60.1(2) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
Fe1 C25 C26 C27 -59.3(2) . . . . ?
C24 C25 C26 Fe1 59.7(2) . . . . ?
C25 C26 C27 C23 -0.6(3) . . . . ?
Fe1 C26 C27 C23 -59.5(2) . . . . ?
C25 C26 C27 Fe1 58.8(2) . . . . ?
C24 C23 C27 C26 0.6(3) . . . . ?
Fe1 C23 C27 C26 59.8(2) . . . . ?
C24 C23 C27 Fe1 -59.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H12 O3 0.93 2.24 2.863(4) 123.4 .
N1 H8 O2 0.86 1.93 2.639(3) 139.3 .
C19 H12 O3 0.93 2.24 2.863(4) 123.4 .
N1 H8 O2 0.86 1.93 2.639(3) 139.3 .
N1 H8 O2 0.86 1.93 2.639(3) 139.3 .
C19 H12 O3 0.93 2.24 2.863(4) 123.4 .
N1 H8 O2 0.86 1.93 2.639(3) 139.3 .
C19 H12 O3 0.93 2.24 2.863(4) 123.4 .
N1 H8 O2 0.86 1.93 2.639(3) 139.3 .
C19 H12 O3 0.93 2.24 2.863(4) 123.4 .

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.059

