# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_JHR2403-1
_database_code_depnum_ccdc_archive 'CCDC 2488729'
loop_
_audit_author_name
_audit_author_address
'Hyeri Jeon'
;Ewha Womans University
South Korea
;
_audit_update_record             
;
2025-09-17 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 Fe N6 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H30 F6 Fe N6 O7 S2'
_chemical_formula_weight         772.53

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   18.4851(7)
_cell_length_b                   11.4662(4)
_cell_length_c                   16.1722(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.5779(9)
_cell_angle_gamma                90
_cell_volume                     3209.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39349
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      25.083

_exptl_crystal_description       platy
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39349
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_full        25.083
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5689
_reflns_number_gt                4698
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0246P)²+10.6465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5689
_refine_ls_number_parameters     498
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.157
_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 0.26086(3) 0.76482(5) 0.12029(3) 0.02931(16) Uani 1 1 d . U . . .
N1 N 0.31740(18) 0.8879(3) 0.0799(2) 0.0331(7) Uani 1 1 d . U . . .
N2 N 0.30917(17) 0.6561(3) 0.0616(2) 0.0313(7) Uani 1 1 d . U . . .
N3 N 0.35796(17) 0.7597(3) 0.2228(2) 0.0320(7) Uani 1 1 d . U . . .
N4 N 0.16836(18) 0.8026(3) 0.0078(2) 0.0378(7) Uani 1 1 d . U . . .
N5 N 0.21013(18) 0.8768(3) 0.1762(2) 0.0340(7) Uani 1 1 d . U . . .
N6 N 0.20792(17) 0.6435(3) 0.1599(2) 0.0330(7) Uani 1 1 d . U . . .
O1 O 0.0824(3) 0.7931(6) -0.1919(3) 0.117(2) Uani 1 1 d . U . . .
H1 H 0.050(5) 0.792(8) -0.240(6) 0.141 Uiso 1 1 d . U . . .
C1 C 0.3643(2) 0.8353(4) 0.0306(3) 0.0386(9) Uani 1 1 d . U . . .
H1A H 0.419007 0.858715 0.059256 0.046 Uiso 1 1 calc R U . . .
H1B H 0.345898 0.865997 -0.030534 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3592(2) 0.7050(4) 0.0277(3) 0.0373(9) Uani 1 1 d . U . . .
C3 C 0.4028(3) 0.6377(4) -0.0090(3) 0.0486(11) Uani 1 1 d . U . . .
H3 H 0.438841 0.673799 -0.030747 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3935(3) 0.5186(4) -0.0135(3) 0.0537(12) Uani 1 1 d . U . . .
H4 H 0.422382 0.471389 -0.039016 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3412(3) 0.4689(4) 0.0197(3) 0.0471(10) Uani 1 1 d . U . . .
H5 H 0.333248 0.386879 0.017085 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3011(2) 0.5396(4) 0.0565(3) 0.0396(9) Uani 1 1 d . U . . .
H6 H 0.265694 0.504551 0.079636 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3699(2) 0.9458(4) 0.1618(3) 0.0420(9) Uani 1 1 d . U . . .
H7A H 0.340256 1.000048 0.185370 0.050 Uiso 1 1 calc R U . . .
H7B H 0.410358 0.990659 0.148698 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4059(2) 0.8518(4) 0.2276(3) 0.0375(9) Uani 1 1 d . U . . .
C9 C 0.4801(2) 0.8546(4) 0.2888(3) 0.0462(10) Uani 1 1 d . U . . .
H9 H 0.512752 0.919393 0.290872 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5068(2) 0.7630(4) 0.3468(3) 0.0471(11) Uani 1 1 d . U . . .
H10 H 0.557674 0.764048 0.389224 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4588(2) 0.6707(4) 0.3424(3) 0.0447(10) Uani 1 1 d . U . . .
H11 H 0.475859 0.607077 0.382225 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3855(2) 0.6706(4) 0.2798(2) 0.0366(9) Uani 1 1 d . U . . .
H12 H 0.353006 0.605221 0.276599 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2580(2) 0.9689(4) 0.0233(3) 0.0412(9) Uani 1 1 d . U . . .
H13A H 0.280963 1.021615 -0.009204 0.049 Uiso 1 1 calc R U . . .
H13B H 0.236202 1.016753 0.059856 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1961(2) 0.8952(4) -0.0400(3) 0.0441(10) Uani 1 1 d . U . . .
H14A H 0.216606 0.857801 -0.082414 0.053 Uiso 1 1 calc R U . . .
H14B H 0.152107 0.945449 -0.073881 0.053 Uiso 1 1 calc R U . . .
C15 C 0.1066(2) 0.8502(4) 0.0383(3) 0.0433(10) Uani 1 1 d . U . . .
H15A H 0.074849 0.906510 -0.006100 0.052 Uiso 1 1 calc R U . . .
H15B H 0.072459 0.785637 0.042312 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1386(2) 0.9095(4) 0.1259(3) 0.0402(9) Uani 1 1 d . U . . .
C17 C 0.0959(3) 0.9871(4) 0.1559(3) 0.0542(12) Uani 1 1 d . U . . .
H17 H 0.045839 1.010100 0.118121 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1256(3) 1.0306(5) 0.2397(3) 0.0633(14) Uani 1 1 d . U . . .
H18 H 0.096869 1.084144 0.260778 0.076 Uiso 1 1 calc R U . . .
C19 C 0.1977(3) 0.9952(4) 0.2927(3) 0.0548(12) Uani 1 1 d . U . . .
H19 H 0.219588 1.022984 0.351627 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2382(3) 0.9191(4) 0.2597(3) 0.0436(10) Uani 1 1 d . U . . .
H20 H 0.288126 0.895005 0.297209 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1360(2) 0.7010(4) -0.0512(3) 0.0444(10) Uani 1 1 d . U . . .
H21A H 0.123421 0.639476 -0.015472 0.053 Uiso 1 1 calc R U . . .
H21B H 0.177226 0.669830 -0.070833 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0649(3) 0.7208(5) -0.1328(3) 0.0566(12) Uani 1 1 d . U . . .
H22A H 0.045565 0.645021 -0.161373 0.068 Uiso 1 1 calc R U . . .
H22B H 0.023623 0.756801 -0.115479 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1756(2) 0.5751(4) 0.1849(3) 0.0392(9) Uani 1 1 d . U . . .
C24 C 0.1350(3) 0.4863(4) 0.2161(4) 0.0584(13) Uani 1 1 d . U . . .
H24A H 0.172117 0.443289 0.265155 0.088 Uiso 1 1 calc R U . . .
H24B H 0.109227 0.432167 0.167771 0.088 Uiso 1 1 calc R U . . .
H24C H 0.096460 0.523517 0.236199 0.088 Uiso 1 1 calc R U . . .
S1 S 0.62022(7) 0.86028(10) 0.11650(7) 0.0456(3) Uani 1 1 d . U . . .
O2 O 0.67568(19) 0.9543(3) 0.1361(2) 0.0561(8) Uani 1 1 d . U . . .
O3 O 0.54711(19) 0.8934(4) 0.1206(3) 0.0774(12) Uani 1 1 d . U . . .
O4 O 0.6198(3) 0.7871(4) 0.0456(3) 0.0971(15) Uani 1 1 d . U . . .
C25 C 0.6597(4) 0.7695(5) 0.2120(4) 0.0666(14) Uani 1 1 d . U . . .
F1 F 0.7298(2) 0.7329(4) 0.2226(3) 0.1205(16) Uani 1 1 d . U . . .
F2 F 0.6628(3) 0.8237(4) 0.2849(2) 0.1060(13) Uani 1 1 d . U . . .
F3 F 0.6147(3) 0.6760(3) 0.2063(3) 0.1302(17) Uani 1 1 d . U . . .
S2A S 0.93201(13) 0.64750(19) 0.05629(14) 0.0463(7) Uani 0.526(3) 1 d . U P A 1
O5A O 0.9801(9) 0.6884(17) 0.1418(9) 0.116(6) Uani 0.526(3) 1 d . U P A 1
O6A O 0.9622(5) 0.6391(9) -0.0113(6) 0.088(3) Uani 0.526(3) 1 d . U P A 1
O7A O 0.8800(10) 0.5601(12) 0.0603(11) 0.102(5) Uani 0.526(3) 1 d . U P A 1
F4A F 0.9044(8) 0.8647(12) 0.0160(13) 0.157(6) Uani 0.526(3) 1 d . U P A 1
F5A F 0.8145(6) 0.7292(13) -0.0618(6) 0.140(5) Uani 0.526(3) 1 d . U P A 1
F6A F 0.8295(7) 0.7891(10) 0.0741(10) 0.150(4) Uani 0.526(3) 1 d . U P A 1
C26A C 0.8677(9) 0.7682(12) 0.0247(10) 0.086(2) Uani 0.526(3) 1 d . U P A 1
S2B S 0.92367(16) 0.7884(2) 0.09069(17) 0.0509(8) Uani 0.474(3) 1 d . U P A 2
O5B O 0.9956(9) 0.7201(15) 0.1285(11) 0.073(3) Uani 0.474(3) 1 d . U P A 2
O6B O 0.9331(8) 0.8869(13) 0.0438(11) 0.080(3) Uani 0.474(3) 1 d . U P A 2
O7B O 0.8759(10) 0.7982(14) 0.1434(9) 0.126(5) Uani 0.474(3) 1 d . U P A 2
F4B F 0.7983(11) 0.7515(19) -0.0267(10) 0.153(3) Uani 0.474(3) 1 d . U P A 2
F5B F 0.8562(12) 0.5894(14) 0.0379(14) 0.163(7) Uani 0.474(3) 1 d . U P A 2
F6B F 0.9026(8) 0.6703(13) -0.0467(8) 0.153(3) Uani 0.474(3) 1 d . U P A 2
C26B C 0.8665(10) 0.6964(14) 0.0075(11) 0.086(2) Uani 0.474(3) 1 d . U P A 2


_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 N6 1.936(3) . ?
Fe1 N2 1.962(3) . ?
Fe1 N3 1.970(3) . ?
Fe1 N5 1.985(3) . ?
Fe1 N1 1.997(3) . ?
Fe1 N4 2.057(3) . ?
N1 C13 1.483(5) . ?
N1 C7 1.494(5) . ?
N1 C1 1.496(5) . ?
N2 C6 1.343(5) . ?
N2 C2 1.350(5) . ?
N3 C12 1.351(5) . ?
N3 C8 1.363(5) . ?
N4 C21 1.492(5) . ?
N4 C15 1.496(5) . ?
N4 C14 1.507(5) . ?
N5 C16 1.340(5) . ?
N5 C20 1.356(5) . ?
N6 C23 1.142(5) . ?
O1 C22 1.388(6) . ?
C1 C2 1.496(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.376(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.367(6) . ?
C7 C8 1.496(6) . ?
C8 C9 1.383(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.367(6) . ?
C11 C12 1.377(6) . ?
C13 C14 1.499(6) . ?
C15 C16 1.494(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.365(7) . ?
C18 C19 1.369(7) . ?
C19 C20 1.372(6) . ?
C21 C22 1.516(6) . ?
C23 C24 1.456(6) . ?
S1 O4 1.418(4) . ?
S1 O3 1.428(4) . ?
S1 O2 1.444(3) . ?
S1 C25 1.791(5) . ?
C25 F1 1.315(7) . ?
C25 F2 1.316(7) . ?
C25 F3 1.339(7) . ?
S2A O6A 1.394(7) . ?
S2A O7A 1.406(14) . ?
S2A O5A 1.434(15) . ?
S2A C26A 1.779(15) . ?
F4A C26A 1.331(18) . ?
F5A C26A 1.468(17) . ?
F6A C26A 1.261(18) . ?
S2B O6B 1.405(16) . ?
S2B O7B 1.431(11) . ?
S2B O5B 1.478(17) . ?
S2B C26B 1.743(15) . ?
F4B C26B 1.34(2) . ?
F5B C26B 1.36(2) . ?
F6B C26B 1.31(2) . ?

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
N6 Fe1 N2 94.17(13) . . ?
N6 Fe1 N3 96.72(13) . . ?
N2 Fe1 N3 87.31(13) . . ?
N6 Fe1 N5 86.53(13) . . ?
N2 Fe1 N5 178.27(13) . . ?
N3 Fe1 N5 94.19(13) . . ?
N6 Fe1 N1 178.81(13) . . ?
N2 Fe1 N1 84.90(13) . . ?
N3 Fe1 N1 82.50(13) . . ?
N5 Fe1 N1 94.43(13) . . ?
N6 Fe1 N4 94.82(13) . . ?
N2 Fe1 N4 94.82(13) . . ?
N3 Fe1 N4 168.08(13) . . ?
N5 Fe1 N4 83.53(13) . . ?
N1 Fe1 N4 86.00(13) . . ?
C13 N1 C7 112.2(3) . . ?
C13 N1 C1 111.4(3) . . ?
C7 N1 C1 109.5(3) . . ?
C13 N1 Fe1 106.6(2) . . ?
C7 N1 Fe1 106.0(2) . . ?
C1 N1 Fe1 111.0(2) . . ?
C6 N2 C2 117.7(3) . . ?
C6 N2 Fe1 127.0(3) . . ?
C2 N2 Fe1 115.1(3) . . ?
C12 N3 C8 117.8(3) . . ?
C12 N3 Fe1 127.6(3) . . ?
C8 N3 Fe1 114.0(3) . . ?
C21 N4 C15 108.3(3) . . ?
C21 N4 C14 110.7(3) . . ?
C15 N4 C14 110.4(3) . . ?
C21 N4 Fe1 115.1(3) . . ?
C15 N4 Fe1 106.2(2) . . ?
C14 N4 Fe1 106.0(2) . . ?
C16 N5 C20 117.0(4) . . ?
C16 N5 Fe1 115.4(3) . . ?
C20 N5 Fe1 127.5(3) . . ?
C23 N6 Fe1 177.3(3) . . ?
N1 C1 C2 112.1(3) . . ?
N2 C2 C3 121.6(4) . . ?
N2 C2 C1 116.6(3) . . ?
C3 C2 C1 121.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
C6 C5 C4 118.9(4) . . ?
N2 C6 C5 123.4(4) . . ?
N1 C7 C8 107.3(3) . . ?
N3 C8 C9 121.4(4) . . ?
N3 C8 C7 113.6(3) . . ?
C9 C8 C7 125.0(4) . . ?
C10 C9 C8 119.8(4) . . ?
C11 C10 C9 119.0(4) . . ?
C10 C11 C12 119.4(4) . . ?
N3 C12 C11 122.6(4) . . ?
N1 C13 C14 106.9(3) . . ?
C13 C14 N4 111.2(3) . . ?
C16 C15 N4 112.7(3) . . ?
N5 C16 C17 122.0(4) . . ?
N5 C16 C15 115.1(4) . . ?
C17 C16 C15 122.8(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C19 118.4(5) . . ?
C18 C19 C20 119.3(4) . . ?
N5 C20 C19 123.0(4) . . ?
N4 C21 C22 118.1(4) . . ?
O1 C22 C21 110.4(4) . . ?
N6 C23 C24 178.9(5) . . ?
O4 S1 O3 117.3(3) . . ?
O4 S1 O2 114.9(3) . . ?
O3 S1 O2 113.7(2) . . ?
O4 S1 C25 103.7(3) . . ?
O3 S1 C25 102.7(3) . . ?
O2 S1 C25 101.6(3) . . ?
F1 C25 F2 107.6(5) . . ?
F1 C25 F3 108.3(5) . . ?
F2 C25 F3 105.7(5) . . ?
F1 C25 S1 112.4(4) . . ?
F2 C25 S1 112.0(4) . . ?
F3 C25 S1 110.6(4) . . ?
O6A S2A O7A 117.1(7) . . ?
O6A S2A O5A 119.7(8) . . ?
O7A S2A O5A 113.0(9) . . ?
O6A S2A C26A 103.9(7) . . ?
O7A S2A C26A 99.7(8) . . ?
O5A S2A C26A 98.5(10) . . ?
F6A C26A F4A 109.2(15) . . ?
F6A C26A F5A 109.0(14) . . ?
F4A C26A F5A 110.4(14) . . ?
F6A C26A S2A 115.7(12) . . ?
F4A C26A S2A 111.2(12) . . ?
F5A C26A S2A 101.1(10) . . ?
O6B S2B O7B 118.5(10) . . ?
O6B S2B O5B 112.7(8) . . ?
O7B S2B O5B 116.7(8) . . ?
O6B S2B C26B 103.1(8) . . ?
O7B S2B C26B 100.0(9) . . ?
O5B S2B C26B 102.2(9) . . ?
F6B C26B F4B 117.2(16) . . ?
F6B C26B F5B 101.8(16) . . ?
F4B C26B F5B 110.0(18) . . ?
F6B C26B S2B 110.0(12) . . ?
F4B C26B S2B 105.0(13) . . ?
F5B C26B S2B 113.0(14) . . ?

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
C13 N1 C1 C2 -120.9(4) . . . . ?
C7 N1 C1 C2 114.3(4) . . . . ?
Fe1 N1 C1 C2 -2.4(4) . . . . ?
C6 N2 C2 C3 -1.8(6) . . . . ?
Fe1 N2 C2 C3 174.3(3) . . . . ?
C6 N2 C2 C1 177.3(4) . . . . ?
Fe1 N2 C2 C1 -6.5(4) . . . . ?
N1 C1 C2 N2 5.8(5) . . . . ?
N1 C1 C2 C3 -175.1(4) . . . . ?
N2 C2 C3 C4 2.0(7) . . . . ?
C1 C2 C3 C4 -177.1(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C2 N2 C6 C5 0.6(6) . . . . ?
Fe1 N2 C6 C5 -175.1(3) . . . . ?
C4 C5 C6 N2 0.6(7) . . . . ?
C13 N1 C7 C8 158.9(3) . . . . ?
C1 N1 C7 C8 -76.7(4) . . . . ?
Fe1 N1 C7 C8 43.0(4) . . . . ?
C12 N3 C8 C9 -0.2(6) . . . . ?
Fe1 N3 C8 C9 -171.8(3) . . . . ?
C12 N3 C8 C7 -179.9(3) . . . . ?
Fe1 N3 C8 C7 8.4(4) . . . . ?
N1 C7 C8 N3 -34.5(5) . . . . ?
N1 C7 C8 C9 145.7(4) . . . . ?
N3 C8 C9 C10 -0.4(6) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C8 N3 C12 C11 1.0(6) . . . . ?
Fe1 N3 C12 C11 171.4(3) . . . . ?
C10 C11 C12 N3 -1.2(6) . . . . ?
C7 N1 C13 C14 -163.2(3) . . . . ?
C1 N1 C13 C14 73.6(4) . . . . ?
Fe1 N1 C13 C14 -47.6(3) . . . . ?
N1 C13 C14 N4 51.8(4) . . . . ?
C21 N4 C14 C13 -154.6(3) . . . . ?
C15 N4 C14 C13 85.4(4) . . . . ?
Fe1 N4 C14 C13 -29.2(4) . . . . ?
C21 N4 C15 C16 152.6(3) . . . . ?
C14 N4 C15 C16 -86.0(4) . . . . ?
Fe1 N4 C15 C16 28.4(4) . . . . ?
C20 N5 C16 C17 2.7(6) . . . . ?
Fe1 N5 C16 C17 179.9(3) . . . . ?
C20 N5 C16 C15 -173.2(4) . . . . ?
Fe1 N5 C16 C15 4.0(4) . . . . ?
N4 C15 C16 N5 -22.6(5) . . . . ?
N4 C15 C16 C17 161.5(4) . . . . ?
N5 C16 C17 C18 -1.6(7) . . . . ?
C15 C16 C17 C18 174.0(5) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C16 N5 C20 C19 -2.1(6) . . . . ?
Fe1 N5 C20 C19 -178.9(3) . . . . ?
C18 C19 C20 N5 0.2(7) . . . . ?
C15 N4 C21 C22 57.9(5) . . . . ?
C14 N4 C21 C22 -63.3(5) . . . . ?
Fe1 N4 C21 C22 176.6(3) . . . . ?
N4 C21 C22 O1 66.7(6) . . . . ?
O4 S1 C25 F1 60.0(5) . . . . ?
O3 S1 C25 F1 -177.4(4) . . . . ?
O2 S1 C25 F1 -59.5(5) . . . . ?
O4 S1 C25 F2 -178.7(5) . . . . ?
O3 S1 C25 F2 -56.1(5) . . . . ?
O2 S1 C25 F2 61.7(5) . . . . ?
O4 S1 C25 F3 -61.2(5) . . . . ?
O3 S1 C25 F3 61.5(5) . . . . ?
O2 S1 C25 F3 179.3(4) . . . . ?
O6A S2A C26A F6A 176.1(12) . . . . ?
O7A S2A C26A F6A 54.9(14) . . . . ?
O5A S2A C26A F6A -60.3(13) . . . . ?
O6A S2A C26A F4A -58.6(14) . . . . ?
O7A S2A C26A F4A -179.8(14) . . . . ?
O5A S2A C26A F4A 65.0(15) . . . . ?
O6A S2A C26A F5A 58.6(10) . . . . ?
O7A S2A C26A F5A -62.6(12) . . . . ?
O5A S2A C26A F5A -177.8(10) . . . . ?
O6B S2B C26B F6B 61.0(15) . . . . ?
O7B S2B C26B F6B -176.4(13) . . . . ?
O5B S2B C26B F6B -56.1(14) . . . . ?
O6B S2B C26B F4B -66.0(16) . . . . ?
O7B S2B C26B F4B 56.6(16) . . . . ?
O5B S2B C26B F4B 176.9(14) . . . . ?
O6B S2B C26B F5B 174.1(16) . . . . ?
O7B S2B C26B F5B -63.3(17) . . . . ?
O5B S2B C26B F5B 57.0(17) . . . . ?

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
_geom_hbond_publ_flag
O1 H1 O5A^a 0.79(8) 1.91(8) 2.698(14) 171(9) 4_475 yes
O1 H1 O5B^b 0.79(8) 2.02(8) 2.784(17) 162(8) 4_475 yes

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.087

