# Supplementary Information (SI) for Dalton Transactions.
# 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. 
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data_mo_241221lu_lgpz0549640_zcs_0m
_database_code_depnum_ccdc_archive 'CCDC 2415083'
loop_
_audit_author_name
_audit_author_address
'Pei-Hua Zhao'
;North University of China
China
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2025-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H11 Fe2 N O9 S2'
_chemical_formula_sum            'C17 H11 Fe2 N O9 S2'
_chemical_formula_weight         549.09
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9906(4)
_cell_length_b                   9.5508(4)
_cell_length_c                   13.0824(6)
_cell_angle_alpha                90.398(2)
_cell_angle_beta                 109.325(2)
_cell_angle_gamma                91.029(2)
_cell_volume                     1059.79(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8413. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5632
_reflns_number_total             6429
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.064
_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)+(0.0291P)²+0.2918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
1.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.34874(2) 0.21263(2) 0.38075(2) 0.02621(6) Uani 1 1 d . . . . .
Fe2 Fe 0.10333(2) 0.29917(2) 0.40728(2) 0.02259(5) Uani 1 1 d . . . . .
S1 S 0.12539(4) 0.25446(3) 0.24366(3) 0.02648(7) Uani 1 1 d . . . . .
S2 S 0.19265(4) 0.08010(3) 0.44725(3) 0.02549(7) Uani 1 1 d . . . . .
O1 O 0.50781(16) 0.01851(16) 0.27781(13) 0.0579(4) Uani 1 1 d . . . . .
O2 O 0.48008(17) 0.47545(14) 0.33006(15) 0.0613(4) Uani 1 1 d . . . . .
O3 O 0.58204(16) 0.22213(15) 0.59943(12) 0.0572(4) Uani 1 1 d . . . . .
O4 O 0.1202(2) 0.59706(13) 0.36061(15) 0.0640(4) Uani 1 1 d . . . . .
O5 O 0.21931(17) 0.35772(15) 0.64047(10) 0.0519(3) Uani 1 1 d . . . . .
O6 O -0.23617(15) 0.26251(15) 0.36787(14) 0.0576(4) Uani 1 1 d . . . . .
O7 O -0.02727(14) -0.22833(14) 0.13956(12) 0.0510(3) Uani 1 1 d . . . . .
O8 O -0.28041(13) -0.28464(11) 0.11790(9) 0.0331(2) Uani 1 1 d . . . . .
O9 O -0.3073(2) -0.92040(14) -0.04560(12) 0.0685(5) Uani 1 1 d . . . . .
N1 N -0.04725(13) 0.02000(12) 0.25655(9) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.44528(18) 0.09174(17) 0.31781(14) 0.0376(3) Uani 1 1 d . . . . .
C2 C 0.42946(18) 0.37237(17) 0.34854(15) 0.0387(4) Uani 1 1 d . . . . .
C3 C 0.49220(18) 0.21724(16) 0.51446(15) 0.0374(3) Uani 1 1 d . . . . .
C4 C 0.11144(19) 0.48154(16) 0.37792(15) 0.0372(3) Uani 1 1 d . . . . .
C5 C 0.17260(18) 0.33531(16) 0.54959(13) 0.0331(3) Uani 1 1 d . . . . .
C6 C -0.10532(18) 0.27526(15) 0.38244(13) 0.0332(3) Uani 1 1 d . . . . .
C7 C 0.02268(18) 0.08965(15) 0.18599(12) 0.0301(3) Uani 1 1 d . . . . .
H7A H -0.0609 0.1093 0.1166 0.036 Uiso 1 1 calc R . . . .
H7B H 0.0985 0.0262 0.1702 0.036 Uiso 1 1 calc R . . . .
C8 C 0.06606(17) -0.04474(14) 0.34789(12) 0.0292(3) Uani 1 1 d . . . . .
H8A H 0.1334 -0.1058 0.3211 0.035 Uiso 1 1 calc R . . . .
H8B H 0.0090 -0.1050 0.3845 0.035 Uiso 1 1 calc R . . . .
C9 C -0.18477(16) -0.06805(15) 0.20224(13) 0.0302(3) Uani 1 1 d . . . . .
H9A H -0.2606 -0.0125 0.1455 0.036 Uiso 1 1 calc R . . . .
H9B H -0.2364 -0.0948 0.2556 0.036 Uiso 1 1 calc R . . . .
C10 C -0.14970(17) -0.20076(15) 0.15010(12) 0.0312(3) Uani 1 1 d . . . . .
C11 C -0.27311(17) -0.41489(15) 0.06941(12) 0.0305(3) Uani 1 1 d . . . . .
C12 C -0.31902(19) -0.53080(16) 0.11509(12) 0.0345(3) Uani 1 1 d . . . . .
H12 H -0.3461 -0.5217 0.1791 0.041 Uiso 1 1 calc R . . . .
C13 C -0.3248(2) -0.66036(17) 0.06573(13) 0.0383(3) Uani 1 1 d . . . . .
H13 H -0.3557 -0.7413 0.0961 0.046 Uiso 1 1 calc R . . . .
C14 C -0.28546(19) -0.67230(17) -0.02820(12) 0.0350(3) Uani 1 1 d . . . . .
C15 C -0.2400(2) -0.55448(19) -0.07207(14) 0.0416(4) Uani 1 1 d . . . . .
H15 H -0.2133 -0.5629 -0.1363 0.050 Uiso 1 1 calc R . . . .
C16 C -0.2330(2) -0.42409(18) -0.02328(14) 0.0418(4) Uani 1 1 d . . . . .
H16 H -0.2013 -0.3430 -0.0531 0.050 Uiso 1 1 calc R . . . .
C17 C -0.2925(2) -0.80918(19) -0.08318(15) 0.0467(4) Uani 1 1 d . . . . .
H17 H -0.2845 -0.8089 -0.1538 0.056 Uiso 1 1 calc R . . . .


_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 Fe2 2.4980(3) . ?
Fe1 S1 2.2502(4) . ?
Fe1 S2 2.2556(4) . ?
Fe1 C1 1.8056(16) . ?
Fe1 C2 1.7898(16) . ?
Fe1 C3 1.7970(17) . ?
Fe2 S1 2.2526(4) . ?
Fe2 S2 2.2569(4) . ?
Fe2 C4 1.7917(15) . ?
Fe2 C5 1.7858(16) . ?
Fe2 C6 1.8046(15) . ?
S1 C7 1.8357(15) . ?
S2 C8 1.8323(14) . ?
O1 C1 1.1326(19) . ?
O2 C2 1.138(2) . ?
O3 C3 1.137(2) . ?
O4 C4 1.1343(19) . ?
O5 C5 1.140(2) . ?
O6 C6 1.1319(19) . ?
O7 C10 1.1876(19) . ?
O8 C10 1.3543(18) . ?
O8 C11 1.4050(17) . ?
O9 C17 1.197(2) . ?
N1 C7 1.4379(18) . ?
N1 C8 1.4406(18) . ?
N1 C9 1.4538(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(2) . ?
C11 C12 1.382(2) . ?
C11 C16 1.377(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.382(2) . ?
C14 C17 1.478(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
S1 Fe1 Fe2 56.353(11) . . ?
S1 Fe1 S2 84.987(13) . . ?
S2 Fe1 Fe2 56.412(11) . . ?
C1 Fe1 Fe2 150.03(5) . . ?
C1 Fe1 S1 101.64(6) . . ?
C1 Fe1 S2 105.89(5) . . ?
C2 Fe1 Fe2 100.69(5) . . ?
C2 Fe1 S1 88.17(6) . . ?
C2 Fe1 S2 155.67(5) . . ?
C2 Fe1 C1 98.35(7) . . ?
C2 Fe1 C3 90.51(8) . . ?
C3 Fe1 Fe2 104.19(5) . . ?
C3 Fe1 S1 159.75(5) . . ?
C3 Fe1 S2 87.98(5) . . ?
C3 Fe1 C1 98.55(7) . . ?
S1 Fe2 Fe1 56.259(11) . . ?
S1 Fe2 S2 84.900(14) . . ?
S2 Fe2 Fe1 56.364(11) . . ?
C4 Fe2 Fe1 101.90(5) . . ?
C4 Fe2 S1 87.32(6) . . ?
C4 Fe2 S2 157.34(5) . . ?
C4 Fe2 C6 100.30(7) . . ?
C5 Fe2 Fe1 100.83(5) . . ?
C5 Fe2 S1 156.02(5) . . ?
C5 Fe2 S2 87.25(5) . . ?
C5 Fe2 C4 91.36(8) . . ?
C5 Fe2 C6 100.94(7) . . ?
C6 Fe2 Fe1 148.33(5) . . ?
C6 Fe2 S1 102.85(5) . . ?
C6 Fe2 S2 102.17(5) . . ?
Fe1 S1 Fe2 67.388(12) . . ?
C7 S1 Fe1 110.72(5) . . ?
C7 S1 Fe2 110.86(5) . . ?
Fe1 S2 Fe2 67.225(11) . . ?
C8 S2 Fe1 113.37(5) . . ?
C8 S2 Fe2 109.84(5) . . ?
C10 O8 C11 118.80(12) . . ?
C7 N1 C8 113.50(11) . . ?
C7 N1 C9 115.16(12) . . ?
C8 N1 C9 114.08(11) . . ?
O1 C1 Fe1 178.37(16) . . ?
O2 C2 Fe1 178.38(17) . . ?
O3 C3 Fe1 178.90(15) . . ?
O4 C4 Fe2 178.41(18) . . ?
O5 C5 Fe2 178.83(15) . . ?
O6 C6 Fe2 178.73(16) . . ?
S1 C7 H7A 109.0 . . ?
S1 C7 H7B 109.0 . . ?
N1 C7 S1 113.07(10) . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
S2 C8 H8A 108.8 . . ?
S2 C8 H8B 108.8 . . ?
N1 C8 S2 114.00(9) . . ?
N1 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
N1 C9 C10 114.63(11) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
O7 C10 O8 124.72(14) . . ?
O7 C10 C9 125.98(14) . . ?
O8 C10 C9 109.30(12) . . ?
C12 C11 O8 116.41(13) . . ?
C16 C11 O8 121.17(13) . . ?
C16 C11 C12 122.26(14) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.66(14) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.17(15) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C17 121.22(16) . . ?
C15 C14 C13 119.87(14) . . ?
C15 C14 C17 118.90(16) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.63(15) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.41(15) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
O9 C17 C14 125.06(18) . . ?
O9 C17 H17 117.5 . . ?
C14 C17 H17 117.5 . . ?

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
C7 H7A O9 0.99 2.52 3.468(2) 160.3 1_565
C8 H8A O7 0.99 2.59 3.0941(19) 111.3 .
C9 H9A O9 0.99 2.56 3.387(2) 141.0 1_565
C9 H9B O1 0.99 2.66 3.3436(19) 126.4 1_455
C16 H16 S1 0.95 2.92 3.7051(16) 140.7 2

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 S1 C7 N1 71.20(11) . . . . ?
Fe1 S2 C8 N1 -63.87(11) . . . . ?
Fe2 S1 C7 N1 -1.59(12) . . . . ?
Fe2 S2 C8 N1 9.13(12) . . . . ?
O8 C11 C12 C13 175.44(14) . . . . ?
O8 C11 C16 C15 -174.95(15) . . . . ?
N1 C9 C10 O7 -9.3(2) . . . . ?
N1 C9 C10 O8 170.12(12) . . . . ?
C7 N1 C8 S2 69.08(14) . . . . ?
C7 N1 C9 C10 69.99(16) . . . . ?
C8 N1 C7 S1 -73.48(13) . . . . ?
C8 N1 C9 C10 -63.83(17) . . . . ?
C9 N1 C7 S1 152.43(10) . . . . ?
C9 N1 C8 S2 -156.32(10) . . . . ?
C10 O8 C11 C12 126.08(15) . . . . ?
C10 O8 C11 C16 -58.4(2) . . . . ?
C11 O8 C10 O7 0.7(2) . . . . ?
C11 O8 C10 C9 -178.69(12) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C12 C13 C14 C17 -179.28(16) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C17 O9 -12.0(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C15 C14 C17 O9 168.5(2) . . . . ?
C16 C11 C12 C13 0.0(2) . . . . ?
C17 C14 C15 C16 179.57(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
