# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_Fe3_DMTDC_TPT
_database_code_depnum_ccdc_archive 'CCDC 2220461'
loop_
_audit_author_name
_audit_author_address
'Yu-Hui Luo'
;Jiangsu Ocean University
China
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 Fe3 N6 O13 S6'
_chemical_formula_weight         1258.69

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   16.8071(16)
_cell_length_b                   16.8071(16)
_cell_length_c                   19.6138(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4798.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5430
_cell_measurement_theta_min      2.422
_cell_measurement_theta_max      24.235

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  w/scan
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78784
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.2252
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         26.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1804
_reflns_number_gt                1264
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/3 (Sheldrick, 2018)'
_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)+(0.1381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1804
_refine_ls_number_parameters     88
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.029
_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 0.53437(6) 0.26718(3) 0.250000 0.0176(3) Uani 1 4 d S T P . .
C1 C 0.3354(4) 0.2347(4) 0.250000 0.0579(18) Uani 1 2 d S T P . .
H1 H 0.367332 0.298610 0.250000 0.069 Uiso 1 2 calc R U P . .
C2 C 0.2403(4) 0.1895(4) 0.250000 0.067(2) Uani 1 2 d S T P . .
H2 H 0.209719 0.222832 0.250000 0.080 Uiso 1 2 calc R U P . .
C3 C 0.1917(5) 0.0958(2) 0.250000 0.047(2) Uani 1 4 d S T P . .
C4 C 0.0889(5) 0.0445(3) 0.250000 0.047(2) Uani 1 4 d S T P . .
C5 C 0.57631(15) 0.1526(3) 0.1531(2) 0.0258(10) Uani 1 2 d S T P . .
C6 C 0.54587(17) 0.0917(3) 0.0931(2) 0.0361(12) Uani 1 2 d S T P . .
C7 C 0.4708(7) 0.0550(7) 0.0550(5) 0.045(2) Uani 0.5 1 d . . P . .
C8 C 0.4598(4) 0.000000 0.000000 0.069(2) Uani 1 2 d S TU P . .
C9 C 0.3890(8) 0.0690(8) 0.0674(6) 0.085(4) Uani 0.5 1 d . U P . .
H9A H 0.394644 0.107545 0.105431 0.127 Uiso 0.5 1 d R U P . .
H9B H 0.378606 0.093906 0.026542 0.127 Uiso 0.5 1 d R U P . .
H9C H 0.338154 0.008279 0.074981 0.127 Uiso 0.5 1 d R U P . .
N1 N 0.3829(3) 0.19147(17) 0.250000 0.0256(11) Uani 1 4 d S T P . .
N2 N 0.0464(2) 0.0928(4) 0.250000 0.056(2) Uani 1 4 d S T P . .
O1 O 0.666667 0.333333 0.250000 0.0184(14) Uani 1 12 d S T P . .
O2 O 0.52153(15) 0.17635(16) 0.17610(11) 0.0369(6) Uani 1 1 d . . . . .
S1 S 0.6283(2) 0.0637(2) 0.06389(14) 0.0600(8) Uani 0.5 1 d . . P . .


_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 O1 1.9256(8) . ?
Fe1 O2 2.037(2) 9 ?
Fe1 O2 2.037(2) 24 ?
Fe1 O2 2.037(2) 16_556 ?
Fe1 O2 2.037(2) . ?
Fe1 N1 2.204(5) . ?
C1 N1 1.322(6) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.496(10) . ?
C4 N2 1.323(4) 14_556 ?
C4 N2 1.323(4) . ?
C5 O2 1.256(3) 20_655 ?
C5 O2 1.256(3) . ?
C5 C6 1.474(6) . ?
C6 C7 1.324(10) . ?
C6 C7 1.324(10) 20_655 ?
C6 S1 1.767(3) 20_655 ?
C6 S1 1.767(3) . ?
C7 S1 0.701(8) 20_655 ?
C7 C8 1.372(8) . ?
C7 C9 1.526(13) . ?
C7 C7 1.91(2) 20_655 ?
C8 C8 1.350(14) 13_655 ?
C8 S1 1.823(4) 20_655 ?
C8 S1 1.823(4) 13_655 ?
C9 S1 0.832(11) 20_655 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
O1 Fe1 O2 95.26(7) . 9 ?
O1 Fe1 O2 95.26(7) . 24 ?
O2 Fe1 O2 90.73(14) 9 24 ?
O1 Fe1 O2 95.26(7) . 16_556 ?
O2 Fe1 O2 88.30(14) 9 16_556 ?
O2 Fe1 O2 169.47(13) 24 16_556 ?
O1 Fe1 O2 95.26(7) . . ?
O2 Fe1 O2 169.47(13) 9 . ?
O2 Fe1 O2 88.30(14) 24 . ?
O2 Fe1 O2 90.73(14) 16_556 . ?
O1 Fe1 N1 180.00(5) . . ?
O2 Fe1 N1 84.74(7) 9 . ?
O2 Fe1 N1 84.74(7) 24 . ?
O2 Fe1 N1 84.74(7) 16_556 . ?
O2 Fe1 N1 84.74(7) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C2 117.5(7) 9 . ?
C2 C3 C4 121.3(3) 9 . ?
C2 C3 C4 121.2(3) . . ?
N2 C4 N2 124.2(8) 14_556 . ?
N2 C4 C3 117.9(4) 14_556 . ?
N2 C4 C3 117.9(4) . . ?
O2 C5 O2 126.3(4) 20_655 . ?
O2 C5 C6 116.87(18) 20_655 . ?
O2 C5 C6 116.87(18) . . ?
C7 C6 C7 92.1(8) . 20_655 ?
C7 C6 C5 133.9(4) . . ?
C7 C6 C5 133.9(4) 20_655 . ?
C7 C6 S1 20.5(4) . 20_655 ?
C7 C6 S1 112.6(5) 20_655 20_655 ?
C5 C6 S1 113.46(16) . 20_655 ?
C7 C6 S1 112.6(5) . . ?
C7 C6 S1 20.5(4) 20_655 . ?
C5 C6 S1 113.46(16) . . ?
S1 C6 S1 133.1(3) 20_655 . ?
S1 C7 C6 118.2(10) 20_655 . ?
S1 C7 C8 119.6(11) 20_655 . ?
C6 C7 C8 122.2(8) . . ?
S1 C7 C9 5.9(6) 20_655 . ?
C6 C7 C9 124.1(8) . . ?
C8 C7 C9 113.7(9) . . ?
S1 C7 C7 162.1(8) 20_655 20_655 ?
C6 C7 C7 43.9(4) . 20_655 ?
C8 C7 C7 78.3(5) . 20_655 ?
C9 C7 C7 168.0(5) . 20_655 ?
C7 C8 C7 156.6(11) 8 . ?
C7 C8 C8 101.7(5) 8 13_655 ?
C7 C8 C8 101.7(5) . 13_655 ?
C7 C8 S1 137.0(7) 8 20_655 ?
C7 C8 S1 19.5(4) . 20_655 ?
C8 C8 S1 121.2(2) 13_655 20_655 ?
C7 C8 S1 19.5(4) 8 13_655 ?
C7 C8 S1 137.0(7) . 13_655 ?
C8 C8 S1 121.2(2) 13_655 13_655 ?
S1 C8 S1 117.5(4) 20_655 13_655 ?
S1 C9 C7 5.0(4) 20_655 . ?
S1 C9 H9A 110.8 20_655 . ?
C7 C9 H9A 115.8 . . ?
S1 C9 H9B 111.2 20_655 . ?
C7 C9 H9B 107.9 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 106.4 20_655 . ?
C7 C9 H9C 104.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 N1 C1 116.8(6) 9 . ?
C1 N1 Fe1 121.6(3) 9 . ?
C1 N1 Fe1 121.6(3) . . ?
C4 N2 C4 115.8(8) 3 . ?
Fe1 O1 Fe1 120.0 . 3_655 ?
Fe1 O1 Fe1 120.0 . 14_666 ?
Fe1 O1 Fe1 120.0 3_655 14_666 ?
C5 O2 Fe1 132.3(2) . . ?
C7 S1 C9 169.1(10) 20_655 20_655 ?
C7 S1 C6 41.3(8) 20_655 . ?
C9 S1 C6 149.5(7) 20_655 . ?
C7 S1 C8 40.9(8) 20_655 13_655 ?
C9 S1 C8 128.3(7) 20_655 13_655 ?
C6 S1 C8 82.2(3) . 13_655 ?

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
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C2 0.0 . . . 9 ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 N2 0.0 9 . . 14_556 ?
C2 C3 C4 N2 180.0 . . . 14_556 ?
C2 C3 C4 N2 180.0 9 . . . ?
C2 C3 C4 N2 0.0 . . . . ?
O2 C5 C6 C7 -178.5(8) 20_655 . . . ?
O2 C5 C6 C7 1.0(10) . . . . ?
O2 C5 C6 C7 -1.0(10) 20_655 . . 20_655 ?
O2 C5 C6 C7 178.5(8) . . . 20_655 ?
O2 C5 C6 S1 -179.1(4) 20_655 . . 20_655 ?
O2 C5 C6 S1 0.4(6) . . . 20_655 ?
O2 C5 C6 S1 -0.4(6) 20_655 . . . ?
O2 C5 C6 S1 179.1(4) . . . . ?
C7 C6 C7 S1 -179.8(9) 20_655 . . 20_655 ?
C5 C6 C7 S1 -1.7(19) . . . 20_655 ?
S1 C6 C7 S1 -179.8(12) . . . 20_655 ?
C7 C6 C7 C8 1.1(13) 20_655 . . . ?
C5 C6 C7 C8 179.2(6) . . . . ?
S1 C6 C7 C8 -179(2) 20_655 . . . ?
S1 C6 C7 C8 1.1(11) . . . . ?
C7 C6 C7 C9 -178.9(7) 20_655 . . . ?
C5 C6 C7 C9 -0.8(16) . . . . ?
S1 C6 C7 C9 0.9(8) 20_655 . . . ?
S1 C6 C7 C9 -178.8(10) . . . . ?
C5 C6 C7 C7 178.1(12) . . . 20_655 ?
S1 C6 C7 C7 179.8(9) 20_655 . . 20_655 ?
S1 C6 C7 C7 0.1(3) . . . 20_655 ?
S1 C7 C8 C7 0.2(13) 20_655 . . 8 ?
C6 C7 C8 C7 179.2(10) . . . 8 ?
C9 C7 C8 C7 -0.8(8) . . . 8 ?
C7 C7 C8 C7 180.002(1) 20_655 . . 8 ?
S1 C7 C8 C8 -179.8(13) 20_655 . . 13_655 ?
C6 C7 C8 C8 -0.8(10) . . . 13_655 ?
C9 C7 C8 C8 179.2(8) . . . 13_655 ?
C7 C7 C8 C8 -0.001(1) 20_655 . . 13_655 ?
C6 C7 C8 S1 179(2) . . . 20_655 ?
C9 C7 C8 S1 -1.0(9) . . . 20_655 ?
C7 C7 C8 S1 179.8(13) 20_655 . . 20_655 ?
S1 C7 C8 S1 0.2(19) 20_655 . . 13_655 ?
C6 C7 C8 S1 179.3(4) . . . 13_655 ?
C9 C7 C8 S1 -0.7(13) . . . 13_655 ?
C7 C7 C8 S1 -179.9(6) 20_655 . . 13_655 ?
C6 C7 C9 S1 -8(7) . . . 20_655 ?
C8 C7 C9 S1 172(8) . . . 20_655 ?
C7 C7 C9 S1 -12(8) 20_655 . . 20_655 ?
C2 C1 N1 C1 0.0 . . . 9 ?
C2 C1 N1 Fe1 180.0 . . . . ?
N2 C4 N2 C4 0.0 14_556 . . 3 ?
C3 C4 N2 C4 180.0 . . . 3 ?
O2 C5 O2 Fe1 6.4(7) 20_655 . . . ?
C6 C5 O2 Fe1 -173.0(3) . . . . ?
C7 C6 S1 C7 -0.2(10) . . . 20_655 ?
C5 C6 S1 C7 -178.7(15) . . . 20_655 ?
S1 C6 S1 C7 -0.3(15) 20_655 . . 20_655 ?
C7 C6 S1 C9 177(2) . . . 20_655 ?
C7 C6 S1 C9 177(3) 20_655 . . 20_655 ?
C5 C6 S1 C9 -1(2) . . . 20_655 ?
S1 C6 S1 C9 177(2) 20_655 . . 20_655 ?
C7 C6 S1 C8 -0.8(6) . . . 13_655 ?
C7 C6 S1 C8 -0.6(14) 20_655 . . 13_655 ?
C5 C6 S1 C8 -179.3(4) . . . 13_655 ?
S1 C6 S1 C8 -0.9(5) 20_655 . . 13_655 ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.068




