# Supplementary Information (SI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2518569'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2025-12-24 deposited with the CCDC.	2026-02-12 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         'C29 H39 Fe N7 O2 S2, C H4 O, 2(Cl)'
_chemical_formula_sum            'C30 H43 Cl2 Fe N7 O3 S2'
_chemical_formula_weight         740.58

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   13.6908(6)
_cell_length_b                   15.3445(5)
_cell_length_c                   17.0465(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.352(5)
_cell_angle_gamma                90
_cell_volume                     3453.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    6318
_cell_measurement_theta_min      2.5770
_cell_measurement_theta_max      27.7530

_exptl_crystal_description       octahedron
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_oxdiff_exptl_absorpt_empirical_full_max 1.091
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      120(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type  STOE
_diffrn_detector                 'Image Plate'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            7809
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.035
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4037
_reflns_number_gt                3210
_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       'EXPO (STOE, 1999)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0413P)²+7.2793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00101(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4037
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_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 0.750000 0.33561(3) 0.500000 0.02522(13) Uani 1 2 d S T P . .
S1 S 0.68622(6) 0.47054(4) 0.41128(3) 0.0427(2) Uani 1 1 d . . . . .
N1 N 0.64585(13) 0.34048(11) 0.30444(11) 0.0229(4) Uani 1 1 d . . . . .
H1N H 0.6240(7) 0.3195(7) 0.2558(16) 0.027 Uiso 1 1 calc R U . . .
N2 N 0.67745(13) 0.28592(11) 0.36976(11) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.750000 0.19353(15) 0.500000 0.0235(5) Uani 1 2 d S T P . .
N4 N 0.62012(13) 0.47405(11) 0.24717(10) 0.0223(4) Uani 1 1 d . . . . .
H4N H 0.6032(5) 0.4412(10) 0.2033(13) 0.027 Uiso 1 1 calc R U . . .
C1 C 0.61319(18) 0.90392(15) 0.22536(14) 0.0307(5) Uani 1 1 d . . . . .
H1A H 0.683821 0.896992 0.256934 0.046 Uiso 1 1 calc R U . . .
H1B H 0.568385 0.895172 0.260987 0.046 Uiso 1 1 calc R U . . .
H1C H 0.603222 0.962697 0.202130 0.046 Uiso 1 1 calc R U . . .
C2 C 0.58845(17) 0.83662(14) 0.15674(13) 0.0278(5) Uani 1 1 d . . . . .
H2A H 0.518910 0.847721 0.122662 0.033 Uiso 1 1 calc R U . . .
H2B H 0.635298 0.845511 0.122057 0.033 Uiso 1 1 calc R U . . .
C3 C 0.63549(16) 0.63085(14) 0.28915(12) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.657307 0.616312 0.345259 0.029 Uiso 1 1 calc R U . . .
C4 C 0.62758(16) 0.71795(14) 0.26523(13) 0.0244(4) Uani 1 1 d . . . . .
H4 H 0.644714 0.762025 0.305690 0.029 Uiso 1 1 calc R U . . .
C5 C 0.59538(15) 0.74225(14) 0.18394(12) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.56937(17) 0.67548(15) 0.12616(13) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.545830 0.690154 0.070171 0.032 Uiso 1 1 calc R U . . .
C7 C 0.57718(16) 0.58848(15) 0.14878(13) 0.0254(4) Uani 1 1 d . . . . .
H7 H 0.559155 0.544471 0.108323 0.030 Uiso 1 1 calc R U . . .
C8 C 0.61144(14) 0.56501(13) 0.23085(12) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.64924(15) 0.42902(14) 0.31692(13) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.64211(17) 0.16081(15) 0.27426(15) 0.0298(5) Uani 1 1 d . . . . .
H10A H 0.654171 0.200820 0.233002 0.045 Uiso 1 1 calc R U . . .
H10B H 0.569700 0.147207 0.261993 0.045 Uiso 1 1 calc R U . . .
H10C H 0.680537 0.106956 0.274071 0.045 Uiso 1 1 calc R U . . .
C11 C 0.67565(15) 0.20275(13) 0.35639(14) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.71270(16) 0.14885(13) 0.43055(14) 0.0268(5) Uani 1 1 d . . . . .
C13 C 0.7104(2) 0.05802(15) 0.42860(17) 0.0399(6) Uani 1 1 d . . . . .
H13 H 0.682202 0.027990 0.379044 0.048 Uiso 1 1 calc R U . . .
C14 C 0.750000 0.0122(2) 0.500000 0.0491(10) Uani 1 2 d S T P . .
H14 H 0.749998 -0.049713 0.500000 0.059 Uiso 1 2 calc R U P . .
C15 C 0.9511(2) 0.39597(17) 0.44514(16) 0.0447(7) Uani 1 1 d . . . . .
H15A H 0.915642 0.451877 0.442042 0.067 Uiso 1 1 calc R U . . .
H15B H 0.962760 0.382572 0.392144 0.067 Uiso 1 1 calc R U . . .
H15C H 1.016200 0.399521 0.486379 0.067 Uiso 1 1 calc R U . . .
O1 O 0.89039(13) 0.32845(11) 0.46689(10) 0.0332(4) Uani 1 1 d . . . . .
H1S H 0.9066(6) 0.2804(19) 0.4511(6) 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.95306(5) 0.16851(4) 0.38818(3) 0.03703(16) Uani 1 1 d . . . . .
O2 O 1.1949(3) 0.1824(2) 0.4469(2) 0.0444(9) Uani 0.5 1 d . . P A -1
H2S H 1.131(6) 0.1897(7) 0.4369(9) 0.067 Uiso 0.5 1 calc R U P A -1
C16 C 1.246(2) 0.2507(3) 0.5004(15) 0.057(2) Uani 0.5 1 d . . P A -1
H16A H 1.220484 0.307509 0.477907 0.086 Uiso 0.5 1 calc R U P A -1
H16B H 1.319243 0.247462 0.505358 0.086 Uiso 0.5 1 calc R U P A -1
H16C H 1.234290 0.243468 0.554164 0.086 Uiso 0.5 1 calc R U P A -1


_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 2.1446(18) . ?
Fe1 O1 2.1447(18) 2_656 ?
Fe1 N3 2.180(2) . ?
Fe1 N2 2.3086(17) 2_656 ?
Fe1 N2 2.3086(17) . ?
Fe1 S1 2.5764(7) . ?
Fe1 S1 2.5764(7) 2_656 ?
S1 C9 1.679(2) . ?
N1 N2 1.369(2) . ?
N1 C9 1.374(3) . ?
N1 H1N 0.87(3) . ?
N2 C11 1.295(3) . ?
N3 C12 1.346(3) . ?
N3 C12 1.346(2) 2_656 ?
N4 C9 1.341(3) . ?
N4 C8 1.422(3) . ?
N4 H4N 0.88(3) . ?
C1 C2 1.530(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.516(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.393(3) . ?
C3 C8 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(3) . ?
C7 H7 0.9500 . ?
C10 C11 1.498(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.483(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O1 1.437(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 H1S 0.83(3) . ?
O2 C16 1.444(19) . ?
O2 H2S 0.85(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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 O1 174.13(9) . 2_656 ?
O1 Fe1 N3 87.07(5) . . ?
O1 Fe1 N3 87.07(5) 2_656 . ?
O1 Fe1 N2 92.80(6) . 2_656 ?
O1 Fe1 N2 85.26(6) 2_656 2_656 ?
N3 Fe1 N2 70.71(4) . 2_656 ?
O1 Fe1 N2 85.26(6) . . ?
O1 Fe1 N2 92.80(6) 2_656 . ?
N3 Fe1 N2 70.71(4) . . ?
N2 Fe1 N2 141.43(9) 2_656 . ?
O1 Fe1 S1 94.29(5) . . ?
O1 Fe1 S1 90.43(5) 2_656 . ?
N3 Fe1 S1 143.481(14) . . ?
N2 Fe1 S1 145.35(5) 2_656 . ?
N2 Fe1 S1 73.04(4) . . ?
O1 Fe1 S1 90.43(5) . 2_656 ?
O1 Fe1 S1 94.28(5) 2_656 2_656 ?
N3 Fe1 S1 143.481(14) . 2_656 ?
N2 Fe1 S1 73.04(4) 2_656 2_656 ?
N2 Fe1 S1 145.35(5) . 2_656 ?
S1 Fe1 S1 73.04(3) . 2_656 ?
C9 S1 Fe1 103.11(8) . . ?
N2 N1 C9 119.24(17) . . ?
N2 N1 H1N 120.4 . . ?
C9 N1 H1N 120.4 . . ?
C11 N2 N1 118.19(18) . . ?
C11 N2 Fe1 118.54(15) . . ?
N1 N2 Fe1 122.90(12) . . ?
C12 N3 C12 118.8(3) . 2_656 ?
C12 N3 Fe1 120.62(13) . . ?
C12 N3 Fe1 120.62(13) 2_656 . ?
C9 N4 C8 131.99(18) . . ?
C9 N4 H4N 114.0 . . ?
C8 N4 H4N 114.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C1 115.32(18) . . ?
C5 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C5 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C8 120.08(19) . . ?
C4 C3 H3 120.0 . . ?
C8 C3 H3 120.0 . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.37(19) . . ?
C4 C5 C2 122.63(19) . . ?
C6 C5 C2 120.00(19) . . ?
C7 C6 C5 121.50(19) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 118.65(19) . . ?
C3 C8 N4 125.46(18) . . ?
C7 C8 N4 115.89(18) . . ?
N4 C9 N1 112.47(18) . . ?
N4 C9 S1 126.67(16) . . ?
N1 C9 S1 120.86(16) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 114.41(19) . . ?
N2 C11 C10 125.1(2) . . ?
C12 C11 C10 120.53(19) . . ?
N3 C12 C13 122.1(2) . . ?
N3 C12 C11 115.47(18) . . ?
C13 C12 C11 122.5(2) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C13 119.0(3) 2_656 . ?
C13 C14 H14 120.5 2_656 . ?
C13 C14 H14 120.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 O1 Fe1 130.60(17) . . ?
C15 O1 H1S 109.5 . . ?
Fe1 O1 H1S 117.6 . . ?
C16 O2 H2S 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
_geom_hbond_publ_flag
N1 H1N Cl1 0.87 2.41 3.2061(19) 153.4 7_655 yes
N4 H4N Cl1 0.88 2.29 3.1447(18) 165.2 7_655 yes
C3 H3 S1 0.95 2.49 3.178(2) 129.5 . yes
C4 H4 O2^a 0.95 2.47 3.357(4) 154.6 6_565 yes
C10 H10A Cl1 0.98 2.97 3.783(3) 140.8 7_655 yes
C14 H14 O2^a 0.95 2.27 3.153(5) 153.5 6 yes
O1 H1S Cl1 0.83 2.21 3.0281(19) 168.4 . yes
O2^a H2S^a Cl1 0.85 2.38 3.202(4) 162.3 . yes

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2518570'
loop_
_audit_author_name
_audit_author_address
'Leokadiya Zorina'
;Osipyan Insitute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_2                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
	    Calculated sin(theta_max)/wavelength =    0.4902
RESPONSE: The crystal quality is low after single-crystal to single-crystal 
(SC-SC) transformation: diffraction reflections are highly diffuse (mosaicity 
15 degrees) and visible only at small theta angles resulting in poor XRD data. 
The data were cut at 2 theta equal to 41 degree.
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: The crystal quality is low after single-crystal to single-crystal 
(SC-SC) transformation: diffraction reflections are highly diffuse (mosaicity 
15 degrees) and visible only at small theta angles resulting in poor XRD data.
;
_vrf_PLAT082_2                   
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: The crystal quality is low after single-crystal to single-crystal 
(SC-SC) transformation: diffraction reflections are highly diffuse (mosaicity 
15 degrees) and visible only at small theta angles resulting in poor XRD data.
;
_vrf_PLAT341_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0425 Ang.  
RESPONSE: The crystal quality is low after single-crystal to single-crystal 
(SC-SC) transformation: diffraction reflections are highly diffuse (mosaicity 
15 degrees) and visible only at small theta angles resulting in poor XRD data.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Cl2 Fe N7 S2'
_chemical_formula_sum            'C27 H31 Cl2 Fe N7 S2'
_chemical_formula_weight         644.46

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   14.919(4)
_cell_length_b                   13.594(4)
_cell_length_c                   14.602(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.09(2)
_cell_angle_gamma                90
_cell_volume                     2954.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    645
_cell_measurement_theta_min      2.1390
_cell_measurement_theta_max      19.8840

_exptl_crystal_description       octahedron
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.672
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       diffractometer
_diffrn_measurement_device_type  STOE
_diffrn_detector                 'Image Plate'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            6245
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_av_R_equivalents  0.1709
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         20.388
_diffrn_reflns_theta_full        20.388
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1467
_reflns_number_gt                720
_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       'EXPO (STOE, 1999)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.1716P)²+527.1172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1467
_refine_ls_number_parameters     179
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.3148
_refine_ls_R_factor_gt           0.2011
_refine_ls_wR_factor_ref         0.5202
_refine_ls_wR_factor_gt          0.4073
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.003
_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 0.750000 0.2588(5) 0.500000 0.063(2) Uani 1 2 d S T P . .
Cl1 Cl 0.8963(5) 0.2536(6) 0.4224(5) 0.058(3) Uani 1 1 d . . . . .
S1 S 0.6888(7) 0.4125(7) 0.4092(6) 0.075(3) Uani 1 1 d . . . . .
N1 N 0.6507(18) 0.2646(17) 0.2973(15) 0.057(7) Uani 1 1 d . . . . .
H1 H 0.627800 0.240231 0.244960 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6803(16) 0.2025(18) 0.3644(15) 0.050(6) Uani 1 1 d . . . . .
N3 N 0.750000 0.093(2) 0.500000 0.054(9) Uani 1 2 d S T P . .
N4 N 0.6237(18) 0.4162(19) 0.2335(17) 0.066(8) Uani 1 1 d . . . . .
H4 H 0.607940 0.377804 0.186511 0.079 Uiso 1 1 calc R U . . .
C1 C 0.628(3) 0.853(3) 0.058(3) 0.099(12) Uani 1 1 d . . . . .
H1A H 0.687557 0.827356 0.077503 0.148 Uiso 1 1 calc R U . . .
H1B H 0.629769 0.925003 0.056603 0.148 Uiso 1 1 calc R U . . .
H1C H 0.609494 0.828094 -0.003566 0.148 Uiso 1 1 calc R U . . .
C2 C 0.560(2) 0.819(2) 0.1257(18) 0.060(8) Uani 1 1 d . . . . .
H2A H 0.564928 0.861700 0.180856 0.072 Uiso 1 1 calc R U . . .
H2B H 0.498209 0.825404 0.096693 0.072 Uiso 1 1 calc R U . . .
C3 C 0.634(2) 0.592(3) 0.268(2) 0.073(10) Uani 1 1 d . . . . .
H3 H 0.662154 0.580900 0.327575 0.088 Uiso 1 1 calc R U . . .
C4 C 0.618(2) 0.684(3) 0.239(2) 0.070(10) Uani 1 1 d . . . . .
H4A H 0.635910 0.735624 0.280621 0.084 Uiso 1 1 calc R U . . .
C5 C 0.578(2) 0.710(2) 0.154(2) 0.059(8) Uani 1 1 d . . . . .
C6 C 0.551(2) 0.632(2) 0.0982(18) 0.059(8) Uani 1 1 d . . . . .
H6 H 0.520555 0.645327 0.040170 0.071 Uiso 1 1 calc R U . . .
C7 C 0.569(2) 0.532(2) 0.1256(19) 0.060(8) Uani 1 1 d . . . . .
H7 H 0.552324 0.479478 0.085192 0.072 Uiso 1 1 calc R U . . .
C8 C 0.610(2) 0.514(2) 0.2117(18) 0.051(8) Uani 1 1 d . . . . .
C9 C 0.655(2) 0.363(2) 0.308(2) 0.054(8) Uani 1 1 d . . . . .
C10 C 0.628(2) 0.066(2) 0.265(2) 0.068(10) Uani 1 1 d . . . . .
H10A H 0.628322 -0.006400 0.268038 0.101 Uiso 1 1 calc R U . . .
H10B H 0.566482 0.089591 0.256261 0.101 Uiso 1 1 calc R U . . .
H10C H 0.662035 0.086786 0.213012 0.101 Uiso 1 1 calc R U . . .
C11 C 0.673(2) 0.107(2) 0.354(2) 0.058(7) Uani 1 1 d . . . . .
C12 C 0.7039(19) 0.052(2) 0.4257(19) 0.044(6) Uani 1 1 d . . . . .
C13 C 0.712(2) -0.053(2) 0.4254(18) 0.050(8) Uani 1 1 d . . . . .
H13 H 0.689406 -0.087634 0.371732 0.060 Uiso 1 1 calc R U . . .
C14 C 0.750000 -0.109(3) 0.500000 0.061(12) Uani 1 2 d S T P . .
H14 H 0.750001 -0.179240 0.500000 0.073 Uiso 1 2 calc R U 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 N3 2.26(3) . ?
Fe1 N2 2.30(2) . ?
Fe1 N2 2.30(2) 2_656 ?
Fe1 Cl1 2.531(8) 2_656 ?
Fe1 Cl1 2.531(8) . ?
Fe1 S1 2.604(10) 2_656 ?
Fe1 S1 2.604(10) . ?
S1 C9 1.67(3) . ?
N1 N2 1.34(3) . ?
N1 C9 1.35(3) . ?
N1 H1 0.8800 . ?
N2 C11 1.30(4) . ?
N3 C12 1.36(3) 2_656 ?
N3 C12 1.36(3) . ?
N4 C8 1.38(4) . ?
N4 C9 1.35(3) . ?
N4 H4 0.8800 . ?
C1 C2 1.54(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C5 1.56(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.33(4) . ?
C3 C8 1.38(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.38(4) . ?
C6 C7 1.44(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(4) . ?
C7 H7 0.9500 . ?
C10 C11 1.53(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.34(4) . ?
C12 C13 1.44(4) . ?
C13 C14 1.42(4) . ?
C13 H13 0.9500 . ?
C14 H14 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
N3 Fe1 N2 70.6(6) . . ?
N3 Fe1 N2 70.6(6) . 2_656 ?
N2 Fe1 N2 141.1(13) . 2_656 ?
N3 Fe1 Cl1 88.4(2) . 2_656 ?
N2 Fe1 Cl1 91.4(6) . 2_656 ?
N2 Fe1 Cl1 87.5(6) 2_656 2_656 ?
N3 Fe1 Cl1 88.4(2) . . ?
N2 Fe1 Cl1 87.5(6) . . ?
N2 Fe1 Cl1 91.4(6) 2_656 . ?
Cl1 Fe1 Cl1 176.8(5) 2_656 . ?
N3 Fe1 S1 143.3(2) . 2_656 ?
N2 Fe1 S1 145.7(7) . 2_656 ?
N2 Fe1 S1 73.0(6) 2_656 2_656 ?
Cl1 Fe1 S1 94.4(3) 2_656 2_656 ?
Cl1 Fe1 S1 88.2(3) . 2_656 ?
N3 Fe1 S1 143.3(2) . . ?
N2 Fe1 S1 73.0(6) . . ?
N2 Fe1 S1 145.7(7) 2_656 . ?
Cl1 Fe1 S1 88.2(3) 2_656 . ?
Cl1 Fe1 S1 94.4(3) . . ?
S1 Fe1 S1 73.3(4) 2_656 . ?
C9 S1 Fe1 101.8(11) . . ?
N2 N1 C9 122(2) . . ?
N2 N1 H1 118.9 . . ?
C9 N1 H1 118.9 . . ?
C11 N2 N1 121(2) . . ?
C11 N2 Fe1 117(2) . . ?
N1 N2 Fe1 121.5(18) . . ?
C12 N3 C12 132(3) 2_656 . ?
C12 N3 Fe1 114.0(17) 2_656 . ?
C12 N3 Fe1 114.0(17) . . ?
C8 N4 C9 137(3) . . ?
C8 N4 H4 111.4 . . ?
C9 N4 H4 111.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C2 C1 110(3) . . ?
C5 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C5 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C8 120(3) . . ?
C4 C3 H3 119.9 . . ?
C8 C3 H3 119.9 . . ?
C3 C4 C5 125(3) . . ?
C3 C4 H4A 117.3 . . ?
C5 C4 H4A 117.3 . . ?
C6 C5 C4 115(3) . . ?
C6 C5 C2 122(3) . . ?
C4 C5 C2 123(3) . . ?
C5 C6 C7 121(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N4 C8 C3 125(3) . . ?
N4 C8 C7 116(3) . . ?
C3 C8 C7 119(3) . . ?
N1 C9 N4 115(3) . . ?
N1 C9 S1 120(2) . . ?
N4 C9 S1 124(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 116(3) . . ?
N2 C11 C10 120(3) . . ?
C12 C11 C10 124(3) . . ?
N3 C12 C11 121(3) . . ?
N3 C12 C13 112(3) . . ?
C11 C12 C13 125(3) . . ?
C12 C13 C14 124(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C13 115(4) . 2_656 ?
C13 C14 H14 122.5 . . ?
C13 C14 H14 122.5 2_656 . ?

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
N1 H1 Cl1 0.88 2.45 3.25(2) 151.1 7_655 yes
N4 H4 Cl1 0.88 2.39 3.24(3) 162.7 7_655 yes
C3 H3 S1 0.95 2.60 3.26(4) 127.4 . yes
C6 H6 Cl1 0.95 2.85 3.71(3) 152.4 3_454 yes
C10 H10C S1 0.98 2.95 3.87(4) 156.5 7_655 yes

_refine_diff_density_max         1.965
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.227



