# Supplementary Information (SI) for RSC Advances.
# 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_wt54150k
_database_code_depnum_ccdc_archive 'CCDC 2417988'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H28 Fe I2 N4 O2, C N S, 0.5(O), 0.3(C H2 Cl2)'
_chemical_formula_sum            'C23.30 H28.60 Cl0.60 Fe I2 N5 O2.50 S'
_chemical_formula_weight         781.69
_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'
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'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.9536(6)
_cell_length_b                   28.9081(17)
_cell_length_c                   10.6554(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.240(3)
_cell_angle_gamma                90
_cell_volume                     2894.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11945
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19957
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_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                3323
_reflns_number_total             5471
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: S1(0.6) N6(0.6) C30(0.6) O3(0.5) Cl1(0.3) Cl2(0.3) C32(0.3)
 H32A(0.3) H32B(0.3) S2(0.4) N7(0.4) C31(0.4)
 Fixed X: H32A(0.165421) H32B(0.04127)
 Fixed Y: H32A(-0.023272) H32B(-0.05676)
 Fixed Z: H32A(0.53723) H32B(0.450901)
2.a Ternary CH refined with riding coordinates:
 N3(H3), N4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.79005(5) -0.39133(2) 1.11930(4) 0.04945(15) Uani 1 1 d . . . . .
I2 I 0.06724(4) -0.16820(2) 1.48527(4) 0.04661(15) Uani 1 1 d . . . . .
Fe1 Fe 0.53745(8) -0.14286(3) 1.05931(8) 0.0302(2) Uani 1 1 d . . . . .
O2 O 0.3764(4) -0.17552(12) 1.0653(4) 0.0333(9) Uani 1 1 d . . . . .
O1 O 0.6638(4) -0.18314(12) 1.1806(4) 0.0329(9) Uani 1 1 d . . . . .
N1 N 0.5251(5) -0.18149(15) 0.9083(4) 0.0306(11) Uani 1 1 d . . . . .
N3 N 0.4063(5) -0.10010(14) 0.9194(4) 0.0337(12) Uani 1 1 d . . . . .
H3 H 0.468078 -0.076791 0.895503 0.040 Uiso 1 1 calc R U . . .
N4 N 0.7128(4) -0.10585(14) 1.0595(4) 0.0297(11) Uani 1 1 d . . . . .
H4 H 0.678732 -0.079998 0.994331 0.036 Uiso 1 1 calc R U . . .
N2 N 0.5434(5) -0.10309(14) 1.2063(5) 0.0314(11) Uani 1 1 d . . . . .
C17 C 0.3607(6) -0.14207(18) 1.2698(5) 0.0306(13) Uani 1 1 d . . . . .
C14 C 0.7710(6) -0.08475(18) 1.1934(5) 0.0335(14) Uani 1 1 d . . . . .
H14A H 0.838918 -0.059785 1.192982 0.040 Uiso 1 1 calc R U . . .
H14B H 0.821390 -0.108339 1.259442 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6346(5) -0.24939(18) 1.0310(6) 0.0303(13) Uani 1 1 d . . . . .
C8 C 0.8199(6) -0.13204(19) 1.0198(6) 0.0383(15) Uani 1 1 d . . . . .
H8A H 0.774257 -0.144071 0.928689 0.046 Uiso 1 1 calc R U . . .
H8B H 0.850945 -0.158965 1.079855 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1956(6) -0.04700(19) 0.8525(6) 0.0428(16) Uani 1 1 d . . . . .
H13A H 0.138923 -0.026973 0.889946 0.064 Uiso 1 1 calc R U . . .
H13B H 0.132495 -0.068440 0.788624 0.064 Uiso 1 1 calc R U . . .
H13C H 0.247220 -0.027985 0.807408 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3385(6) -0.12840(19) 0.7992(6) 0.0377(15) Uani 1 1 d . . . . .
H11A H 0.297443 -0.108174 0.720951 0.045 Uiso 1 1 calc R U . . .
H11B H 0.261122 -0.147472 0.811530 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5548(6) -0.22533(19) 0.9135(6) 0.0337(14) Uani 1 1 d . . . . .
H1 H 0.521046 -0.242558 0.833237 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7858(5) -0.25170(19) 1.2607(5) 0.0308(13) Uani 1 1 d . . . . .
H4A H 0.828161 -0.236940 1.344118 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6661(6) -0.29621(18) 1.0221(6) 0.0342(14) Uani 1 1 d . . . . .
H7 H 0.625003 -0.312073 0.940265 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9497(6) -0.1044(2) 1.0228(6) 0.0431(16) Uani 1 1 d . . . . .
H9A H 1.000417 -0.094432 1.114149 0.065 Uiso 1 1 calc R U . . .
H9B H 0.920285 -0.077179 0.965502 0.065 Uiso 1 1 calc R U . . .
H9C H 1.012749 -0.123652 0.990845 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6922(6) -0.22604(18) 1.1568(6) 0.0308(13) Uani 1 1 d . . . . .
C10 C 0.4524(6) -0.15903(19) 0.7789(6) 0.0395(15) Uani 1 1 d . . . . .
H10A H 0.409381 -0.182590 0.709865 0.047 Uiso 1 1 calc R U . . .
H10B H 0.520701 -0.140398 0.750466 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8190(6) -0.29662(19) 1.2480(6) 0.0343(14) Uani 1 1 d . . . . .
H5 H 0.885661 -0.312297 1.320288 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2160(6) -0.20693(18) 1.1607(6) 0.0343(14) Uani 1 1 d . . . . .
H19 H 0.190807 -0.229602 1.092377 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2892(6) -0.14201(18) 1.3630(6) 0.0330(14) Uani 1 1 d . . . . .
H22 H 0.314534 -0.120200 1.433603 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4689(6) -0.10705(17) 1.2835(6) 0.0318(13) Uani 1 1 d . . . . .
H16 H 0.485686 -0.085581 1.354548 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3231(6) -0.17450(17) 1.1635(6) 0.0295(13) Uani 1 1 d . . . . .
C15 C 0.6471(6) -0.06545(18) 1.2277(6) 0.0355(14) Uani 1 1 d . . . . .
H15A H 0.678043 -0.055104 1.321490 0.043 Uiso 1 1 calc R U . . .
H15B H 0.604997 -0.038763 1.169868 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1477(6) -0.20695(19) 1.2521(6) 0.0381(15) Uani 1 1 d . . . . .
H20 H 0.076896 -0.229505 1.247932 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3000(6) -0.07398(19) 0.9623(6) 0.0401(15) Uani 1 1 d . . . . .
H12A H 0.351062 -0.052358 1.034258 0.048 Uiso 1 1 calc R U . . .
H12B H 0.246901 -0.096062 0.999363 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1826(6) -0.17335(19) 1.3526(6) 0.0337(14) Uani 1 1 d . . . . .
C6 C 0.7548(6) -0.31948(17) 1.1287(6) 0.0352(15) Uani 1 1 d . . . . .
S1 S 0.2021(4) -0.00988(11) 1.2517(4) 0.0811(11) Uani 0.6 1 d . . P A 1
N6 N 0.3935(19) 0.0350(5) 1.1489(18) 0.032(6) Uiso 0.6 1 d . . P A 1
C30 C 0.3222(12) 0.0163(4) 1.1851(11) 0.045(3) Uiso 0.6 1 d . . P A 1
O3 O 0.6025(14) 0.0501(4) 1.4229(14) 0.076(4) Uani 0.5 1 d . . P B 1
Cl1 Cl 0.1320(5) -0.01565(17) 1.3210(5) 0.0399(12) Uani 0.3 1 d . . P C 2
Cl2 Cl -0.0178(12) 0.0108(3) 1.5006(12) 0.066(2) Uani 0.3 1 d . . P C 2
C32 C 0.079(2) -0.0251(7) 1.459(2) 0.042(6) Uiso 0.3 1 d . . P C 2
H32A H 0.165421 -0.023272 1.537230 0.063 Uiso 0.3 1 d . U P D 2
H32B H 0.041270 -0.056760 1.450901 0.063 Uiso 0.3 1 d . U P E 2
S2 S 0.5604(7) 0.02711(19) 1.4268(6) 0.0580(15) Uani 0.4 1 d . . P F 2
N7 N 0.396(3) 0.0280(8) 1.150(2) 0.021(8) Uiso 0.4 1 d . . P F 2
C31 C 0.4564(18) 0.0304(6) 1.2514(19) 0.059(5) Uiso 0.4 1 d . . P F 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
I1 C6 2.114(5) . ?
I2 C21 2.100(5) . ?
Fe1 O2 1.880(4) . ?
Fe1 O1 1.881(4) . ?
Fe1 N1 1.929(4) . ?
Fe1 N3 2.042(4) . ?
Fe1 N4 2.047(4) . ?
Fe1 N2 1.928(4) . ?
O2 C18 1.320(6) . ?
O1 C3 1.315(6) . ?
N1 C1 1.299(6) . ?
N1 C10 1.480(7) . ?
N3 H3 1.0000 . ?
N3 C11 1.482(7) . ?
N3 C12 1.489(7) . ?
N4 H4 1.0000 . ?
N4 C14 1.483(6) . ?
N4 C8 1.478(6) . ?
N2 C16 1.281(7) . ?
N2 C15 1.465(6) . ?
C17 C22 1.399(7) . ?
C17 C16 1.450(7) . ?
C17 C18 1.422(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(7) . ?
C2 C1 1.424(7) . ?
C2 C7 1.400(7) . ?
C2 C3 1.440(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.502(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.509(8) . ?
C1 H1 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.402(7) . ?
C4 C5 1.357(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.364(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.388(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.413(7) . ?
C19 C20 1.359(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(7) . ?
C16 H16 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.402(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
S1 C30 1.750(12) . ?
N6 C30 1.06(2) . ?
Cl1 C32 1.74(2) . ?
Cl2 Cl2 0.722(11) 3_558 ?
Cl2 C32 0.95(2) 3_558 ?
Cl2 C32 1.57(3) . ?
C32 H32A 0.99(2) . ?
C32 H32B 0.98(2) . ?
S2 C31 1.82(2) . ?
N7 C31 1.05(3) . ?

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
O2 Fe1 O1 92.88(16) . . ?
O2 Fe1 N1 85.22(17) . . ?
O2 Fe1 N3 88.95(17) . . ?
O2 Fe1 N4 177.69(16) . . ?
O2 Fe1 N2 94.01(17) . . ?
O1 Fe1 N1 93.41(17) . . ?
O1 Fe1 N3 176.52(17) . . ?
O1 Fe1 N4 86.92(16) . . ?
O1 Fe1 N2 88.63(17) . . ?
N1 Fe1 N3 83.78(18) . . ?
N1 Fe1 N4 97.08(17) . . ?
N3 Fe1 N4 91.37(17) . . ?
N2 Fe1 N1 177.85(19) . . ?
N2 Fe1 N3 94.20(18) . . ?
N2 Fe1 N4 83.69(18) . . ?
C18 O2 Fe1 125.8(3) . . ?
C3 O1 Fe1 126.1(3) . . ?
C1 N1 Fe1 125.3(4) . . ?
C1 N1 C10 120.2(5) . . ?
C10 N1 Fe1 113.6(3) . . ?
Fe1 N3 H3 107.2 . . ?
C11 N3 Fe1 107.2(3) . . ?
C11 N3 H3 107.2 . . ?
C11 N3 C12 112.2(4) . . ?
C12 N3 Fe1 115.5(3) . . ?
C12 N3 H3 107.2 . . ?
Fe1 N4 H4 107.2 . . ?
C14 N4 Fe1 106.2(3) . . ?
C14 N4 H4 107.2 . . ?
C8 N4 Fe1 115.3(3) . . ?
C8 N4 H4 107.2 . . ?
C8 N4 C14 113.3(4) . . ?
C16 N2 Fe1 126.8(4) . . ?
C16 N2 C15 119.6(5) . . ?
C15 N2 Fe1 113.6(3) . . ?
C22 C17 C16 117.6(5) . . ?
C22 C17 C18 120.2(5) . . ?
C18 C17 C16 122.2(5) . . ?
N4 C14 H14A 110.3 . . ?
N4 C14 H14B 110.3 . . ?
N4 C14 C15 107.2(4) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C1 C2 C3 121.7(5) . . ?
C7 C2 C1 119.0(5) . . ?
C7 C2 C3 119.2(5) . . ?
N4 C8 H8A 108.6 . . ?
N4 C8 H8B 108.6 . . ?
N4 C8 C9 114.6(4) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
N3 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
N3 C11 C10 107.3(4) . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
N1 C1 C2 124.6(5) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C4 H4A 118.4 . . ?
C5 C4 H4A 118.4 . . ?
C5 C4 C3 123.2(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C3 C2 125.2(5) . . ?
O1 C3 C4 118.4(5) . . ?
C4 C3 C2 116.4(5) . . ?
N1 C10 C11 106.5(4) . . ?
N1 C10 H10A 110.4 . . ?
N1 C10 H10B 110.4 . . ?
C11 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C20 C19 C18 122.5(5) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
N2 C16 C17 124.4(5) . . ?
N2 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
O2 C18 C17 125.2(5) . . ?
O2 C18 C19 117.8(5) . . ?
C19 C18 C17 116.9(5) . . ?
N2 C15 C14 106.2(4) . . ?
N2 C15 H15A 110.5 . . ?
N2 C15 H15B 110.5 . . ?
C14 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(5) . . ?
C21 C20 H20 120.3 . . ?
N3 C12 C13 113.8(5) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C22 C21 I2 118.6(4) . . ?
C22 C21 C20 120.7(5) . . ?
C20 C21 I2 120.7(4) . . ?
C7 C6 I1 121.1(4) . . ?
C7 C6 C5 120.3(5) . . ?
C5 C6 I1 118.5(4) . . ?
N6 C30 S1 174.8(13) . . ?
Cl2 Cl2 C32 141(3) 3_558 3_558 ?
Cl2 Cl2 C32 22.2(17) 3_558 . ?
C32 Cl2 C32 163.2(12) 3_558 . ?
Cl1 C32 H32A 106.3(17) . . ?
Cl1 C32 H32B 106.6(17) . . ?
Cl2 C32 Cl1 121.2(13) . . ?
Cl2 C32 Cl1 137.4(19) 3_558 . ?
Cl2 C32 Cl2 16.8(12) 3_558 . ?
Cl2 C32 H32A 99.8(18) . . ?
Cl2 C32 H32A 96(2) 3_558 . ?
Cl2 C32 H32B 113.0(18) . . ?
Cl2 C32 H32B 99(2) 3_558 . ?
H32A C32 H32B 109(2) . . ?
N7 C31 S2 173(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 O2 C18 C17 12.8(7) . . . . ?
Fe1 O2 C18 C19 -169.8(4) . . . . ?
Fe1 O1 C3 C2 2.2(7) . . . . ?
Fe1 O1 C3 C4 -177.8(3) . . . . ?
Fe1 N1 C1 C2 -16.7(8) . . . . ?
Fe1 N1 C10 C11 -34.0(5) . . . . ?
Fe1 N3 C11 C10 -42.9(5) . . . . ?
Fe1 N3 C12 C13 -173.7(4) . . . . ?
Fe1 N4 C14 C15 -44.4(5) . . . . ?
Fe1 N4 C8 C9 -179.0(4) . . . . ?
Fe1 N2 C16 C17 -2.5(8) . . . . ?
Fe1 N2 C15 C14 -34.8(5) . . . . ?
O2 Fe1 O1 C3 71.5(4) . . . . ?
O1 Fe1 O2 C18 75.1(4) . . . . ?
N1 Fe1 O2 C18 168.3(4) . . . . ?
N1 Fe1 O1 C3 -13.9(4) . . . . ?
N3 Fe1 O2 C18 -107.9(4) . . . . ?
N3 C11 C10 N1 49.8(6) . . . . ?
N4 Fe1 O1 C3 -110.8(4) . . . . ?
N4 C14 C15 N2 51.7(5) . . . . ?
N2 Fe1 O2 C18 -13.7(4) . . . . ?
N2 Fe1 O1 C3 165.4(4) . . . . ?
C17 C22 C21 I2 -174.9(4) . . . . ?
C17 C22 C21 C20 2.5(8) . . . . ?
C14 N4 C8 C9 -56.4(6) . . . . ?
C2 C7 C6 I1 175.3(4) . . . . ?
C2 C7 C6 C5 -1.8(8) . . . . ?
C8 N4 C14 C15 -172.0(4) . . . . ?
C11 N3 C12 C13 -50.4(6) . . . . ?
C1 N1 C10 C11 135.9(5) . . . . ?
C1 C2 C7 C6 172.9(5) . . . . ?
C1 C2 C3 O1 9.1(8) . . . . ?
C1 C2 C3 C4 -170.9(5) . . . . ?
C4 C5 C6 I1 -172.9(4) . . . . ?
C4 C5 C6 C7 4.3(8) . . . . ?
C7 C2 C1 N1 -176.5(5) . . . . ?
C7 C2 C3 O1 -175.5(5) . . . . ?
C7 C2 C3 C4 4.5(7) . . . . ?
C3 C2 C1 N1 -1.1(8) . . . . ?
C3 C2 C7 C6 -2.7(8) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C10 N1 C1 C2 174.6(5) . . . . ?
C5 C4 C3 O1 177.9(5) . . . . ?
C5 C4 C3 C2 -2.1(8) . . . . ?
C19 C20 C21 I2 174.4(4) . . . . ?
C19 C20 C21 C22 -3.0(8) . . . . ?
C22 C17 C16 N2 179.5(5) . . . . ?
C22 C17 C18 O2 175.0(5) . . . . ?
C22 C17 C18 C19 -2.4(8) . . . . ?
C16 N2 C15 C14 144.5(5) . . . . ?
C16 C17 C22 C21 177.9(5) . . . . ?
C16 C17 C18 O2 -2.6(8) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C18 C17 C22 C21 0.2(8) . . . . ?
C18 C17 C16 N2 -2.8(8) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C15 N2 C16 C17 178.3(5) . . . . ?
C20 C19 C18 O2 -175.6(5) . . . . ?
C20 C19 C18 C17 1.9(8) . . . . ?
C12 N3 C11 C10 -170.7(4) . . . . ?
Cl2 Cl2 C32 Cl1 166(5) 3_558 . . . ?
C32 Cl2 C32 Cl1 166(5) 3_558 . . . ?
C32 Cl2 C32 Cl2 0.00(4) 3_558 . . 3_558 ?

_olex2_submission_special_instructions 'No special instructions were received'
