# Supplementary Information (SI) for Catalysis Science & Technology.
# 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 
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data_mnsu_19_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2384217'
loop_
_audit_author_name
_audit_author_address
'Dr. Mohammad Usman'
;IRCHTCM  KFUPM
Saudi Arabia
;
_audit_update_record             
;
2024-09-15 deposited with the CCDC.	2025-11-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cl Fe N2 O4, H2 O'
_chemical_formula_sum            'C22 H26 Cl Fe N2 O5'
_chemical_formula_weight         489.75
_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'
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'

_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                   10.3050(3)
_cell_length_b                   11.2133(3)
_cell_length_c                   20.3260(6)
_cell_angle_alpha                87.8740(10)
_cell_angle_beta                 82.5000(10)
_cell_angle_gamma                68.3490(10)
_cell_volume                     2164.19(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8904.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9403
_reflns_number_total             10797
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.138
_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)+(0.0254P)²+5.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C22, O3, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O10(H10E,H10F), O9(H9C,H9D)
3.b Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A), C8A(H8A), C8(H8)
3.c Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C9A(H9AA,H9AB), C12(H12C,H12D), C11A(H11A,H11B), C9(H9A,H9B),
  C10A(H10A,H10B), C11(H11C,H11D), C10(H10C,H10D)
3.d Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C3A(H3A), C18A(H18A), C5A(H5A), C3(H3), C4(H4), C5(H5), C4A(H4A),
 C7A(H7A), C14(H14), C16A(H16A), C7(H7), C17A(H17A), C16(H16), C17(H17),
 C18(H18)
3.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
3.f Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C21A(H21A,H21B,H21C), C22(H22D,H22E,H22F), C21(H21D,
 H21E,H21F)
;
_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
Fe1A Fe 0.58688(4) 0.29514(4) 0.06082(2) 0.01556(10) Uani 1 1 d . . . . .
Fe1 Fe 0.42964(4) 0.23155(4) 0.52255(2) 0.01610(10) Uani 1 1 d . . . . .
Cl1 Cl 0.46238(9) 0.39955(7) 0.56210(4) 0.02299(16) Uani 1 1 d . . . . .
Cl1A Cl 0.76194(8) 0.14318(7) 0.10554(4) 0.02286(16) Uani 1 1 d . . . . .
O2A O 0.5523(2) 0.4439(2) 0.11191(10) 0.0189(4) Uani 1 1 d . . . . .
O1A O 0.4040(2) 0.2939(2) 0.08914(11) 0.0223(5) Uani 1 1 d . . . . .
O3A O 0.5051(3) 0.5814(2) 0.21871(11) 0.0252(5) Uani 1 1 d . . . . .
O2 O 0.4578(3) 0.1164(2) 0.59605(12) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.2412(2) 0.2473(2) 0.52341(12) 0.0247(5) Uani 1 1 d . . . . .
O4A O 0.1571(2) 0.3312(3) 0.15733(12) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.4271(3) 0.2885(3) 0.42362(13) 0.0247(6) Uani 1 1 d . . . . .
N2A N 0.7040(3) 0.3665(3) -0.01148(13) 0.0220(5) Uani 1 1 d . . . . .
N1A N 0.5850(3) 0.2006(3) -0.02512(13) 0.0209(5) Uani 1 1 d . . . . .
O10 O 0.3148(3) 0.4387(3) 0.22855(14) 0.0440(7) Uani 1 1 d G . . . .
H10E H 0.299900 0.401178 0.196365 0.066 Uiso 1 1 d G U . . .
H10F H 0.385787 0.457262 0.213425 0.066 Uiso 1 1 d G U . . .
O4 O -0.0140(3) 0.2673(3) 0.56568(17) 0.0447(8) Uani 1 1 d . . . . .
O3 O 0.4399(4) 0.0463(3) 0.71878(14) 0.0497(8) Uani 1 1 d . . . . .
N2 N 0.6281(3) 0.1123(3) 0.47739(16) 0.0274(6) Uani 1 1 d . . . . .
C1A C 0.6363(3) 0.5085(3) 0.11574(15) 0.0170(6) Uani 1 1 d . . . . .
C20A C 0.3240(3) 0.2409(3) 0.06520(16) 0.0192(6) Uani 1 1 d . . . . .
C15A C 0.3641(3) 0.1692(3) 0.00548(16) 0.0209(6) Uani 1 1 d . . . . .
C14A C 0.4929(3) 0.1543(3) -0.03696(16) 0.0222(6) Uani 1 1 d . . . . .
H14A H 0.511279 0.106366 -0.076950 0.027 Uiso 1 1 calc R U . . .
C6A C 0.7416(3) 0.5093(3) 0.06461(16) 0.0195(6) Uani 1 1 d . . . . .
C3A C 0.7003(4) 0.6511(3) 0.18142(17) 0.0247(7) Uani 1 1 d . . . . .
H3A H 0.687462 0.698198 0.221196 0.030 Uiso 1 1 calc R U . . .
C19A C 0.1890(3) 0.2596(3) 0.10036(17) 0.0234(7) Uani 1 1 d . . . . .
C2A C 0.6141(3) 0.5834(3) 0.17384(15) 0.0203(6) Uani 1 1 d . . . . .
C18A C 0.1007(4) 0.2079(3) 0.07685(18) 0.0272(7) Uani 1 1 d . . . . .
H18A H 0.010659 0.221768 0.100707 0.033 Uiso 1 1 calc R U . . .
C5A C 0.8254(3) 0.5825(3) 0.07310(18) 0.0256(7) Uani 1 1 d . . . . .
H5A H 0.895756 0.584719 0.038383 0.031 Uiso 1 1 calc R U . . .
O9 O 0.8311(4) -0.2268(4) 0.32060(19) 0.0733(12) Uani 1 1 d G . . . .
H9C H 0.744192 -0.180341 0.328334 0.110 Uiso 1 1 d G U . . .
H9D H 0.875662 -0.209492 0.348885 0.110 Uiso 1 1 d G U . . .
C1 C 0.5802(2) 0.0439(2) 0.61876(12) 0.0317(8) Uani 1 1 d G . . . .
C2 C 0.5730(3) 0.0043(3) 0.68430(11) 0.0427(10) Uani 1 1 d G . . . .
C3 C 0.6949(4) -0.0722(3) 0.71008(11) 0.0627(17) Uani 1 1 d G . . . .
H3 H 0.689965 -0.099276 0.754881 0.075 Uiso 1 1 calc R U . . .
C4 C 0.8240(3) -0.1091(2) 0.67033(16) 0.0662(17) Uani 1 1 d G . . . .
H4 H 0.907295 -0.161411 0.687949 0.079 Uiso 1 1 calc R U . . .
C5 C 0.8312(2) -0.0695(2) 0.60478(15) 0.0517(13) Uani 1 1 d G . . . .
H5 H 0.919400 -0.094759 0.577610 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7093(3) 0.0070(2) 0.57900(10) 0.0359(9) Uani 1 1 d G . . . .
C4A C 0.8059(4) 0.6497(3) 0.13056(19) 0.0282(7) Uani 1 1 d . . . . .
H4A H 0.864813 0.695872 0.135973 0.034 Uiso 1 1 calc R U . . .
C7A C 0.7629(3) 0.4447(3) 0.00168(17) 0.0232(7) Uani 1 1 d . . . . .
H7A H 0.825563 0.461137 -0.032833 0.028 Uiso 1 1 calc R U . . .
C12A C 0.7241(4) 0.1201(4) -0.13870(17) 0.0287(7) Uani 1 1 d . . . . .
H12A H 0.644169 0.173882 -0.162011 0.034 Uiso 1 1 calc R U . . .
H12B H 0.718667 0.034025 -0.132437 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1761(4) 0.3593(3) 0.42227(18) 0.0290(8) Uani 1 1 d . . . . .
C20 C 0.1456(3) 0.3098(3) 0.48411(18) 0.0270(7) Uani 1 1 d . . . . .
C14 C 0.3178(4) 0.3405(3) 0.39332(17) 0.0298(8) Uani 1 1 d . . . . .
H14 H 0.331370 0.368280 0.349106 0.036 Uiso 1 1 calc R U . . .
C16A C 0.2730(4) 0.1154(3) -0.01670(18) 0.0260(7) Uani 1 1 d . . . . .
H16A H 0.301828 0.064803 -0.056225 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7246(4) 0.0351(3) 0.5091(2) 0.0341(9) Uani 1 1 d . . . . .
H7 H 0.814166 -0.007475 0.484474 0.041 Uiso 1 1 calc R U . . .
C17A C 0.1438(4) 0.1353(3) 0.01821(18) 0.0281(7) Uani 1 1 d . . . . .
H17A H 0.082982 0.099623 0.002429 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5687(4) 0.2686(4) 0.39043(18) 0.0302(8) Uani 1 1 d . . . . .
H13 H 0.606354 0.323846 0.413443 0.036 Uiso 1 1 calc R U . . .
C13A C 0.7144(3) 0.1803(3) -0.07144(16) 0.0258(7) Uani 1 1 d . . . . .
H13A H 0.796010 0.123680 -0.049135 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0037(4) 0.3238(4) 0.5059(2) 0.0374(9) Uani 1 1 d . . . . .
C9A C 0.8665(4) 0.3012(4) -0.12110(17) 0.0318(8) Uani 1 1 d . . . . .
H9AA H 0.945801 0.249728 -0.096859 0.038 Uiso 1 1 calc R U . . .
H9AB H 0.870304 0.387785 -0.128100 0.038 Uiso 1 1 calc R U . . .
C8A C 0.7268(4) 0.3120(3) -0.08008(17) 0.0261(7) Uani 1 1 d . . . . .
H8A H 0.648403 0.367814 -0.104539 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6542(4) 0.1297(4) 0.40435(19) 0.0316(8) Uani 1 1 d . . . . .
H8 H 0.615975 0.074472 0.381690 0.038 Uiso 1 1 calc R U . . .
C22A C 0.4775(5) 0.6551(4) 0.27848(17) 0.0369(9) Uani 1 1 d . . . . .
H22A H 0.453352 0.745958 0.267528 0.055 Uiso 1 1 calc R U . . .
H22B H 0.561382 0.625638 0.301543 0.055 Uiso 1 1 calc R U . . .
H22C H 0.398715 0.644106 0.307264 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5832(5) 0.2963(4) 0.31716(18) 0.0420(10) Uani 1 1 d . . . . .
H12C H 0.540857 0.246702 0.293688 0.050 Uiso 1 1 calc R U . . .
H12D H 0.530767 0.388623 0.310140 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0670(5) 0.4254(4) 0.3832(2) 0.0436(11) Uani 1 1 d . . . . .
H16 H 0.087790 0.458825 0.341269 0.052 Uiso 1 1 calc R U . . .
C21A C 0.0253(4) 0.3499(4) 0.19618(19) 0.0362(9) Uani 1 1 d . . . . .
H21A H -0.051307 0.394439 0.169768 0.054 Uiso 1 1 calc R U . . .
H21B H 0.015352 0.401605 0.235661 0.054 Uiso 1 1 calc R U . . .
H21C H 0.021232 0.266427 0.209781 0.054 Uiso 1 1 calc R U . . .
C11A C 0.8627(4) 0.1087(4) -0.1804(2) 0.0408(10) Uani 1 1 d . . . . .
H11A H 0.941942 0.048264 -0.158815 0.049 Uiso 1 1 calc R U . . .
H11B H 0.866209 0.073027 -0.224666 0.049 Uiso 1 1 calc R U . . .
C17 C -0.0697(5) 0.4402(4) 0.4073(3) 0.0522(14) Uani 1 1 d . . . . .
H17 H -0.143489 0.486434 0.381946 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8107(4) 0.0942(5) 0.3754(3) 0.0506(12) Uani 1 1 d . . . . .
H9A H 0.863795 0.001829 0.381809 0.061 Uiso 1 1 calc R U . . .
H9B H 0.853419 0.144331 0.398271 0.061 Uiso 1 1 calc R U . . .
C10A C 0.8800(4) 0.2371(4) -0.18854(19) 0.0411(10) Uani 1 1 d . . . . .
H10A H 0.807433 0.294256 -0.214791 0.049 Uiso 1 1 calc R U . . .
H10B H 0.973470 0.224452 -0.213340 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1016(4) 0.3890(4) 0.4677(3) 0.0488(13) Uani 1 1 d . . . . .
H18 H -0.196218 0.398791 0.482757 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4227(8) 0.0052(5) 0.7860(2) 0.0728(19) Uani 1 1 d . . . . .
H22D H 0.460909 -0.088764 0.787219 0.109 Uiso 1 1 calc R U . . .
H22E H 0.322482 0.037158 0.803217 0.109 Uiso 1 1 calc R U . . .
H22F H 0.473106 0.039118 0.813347 0.109 Uiso 1 1 calc R U . . .
C21 C -0.1540(4) 0.2820(5) 0.5928(3) 0.0654(17) Uani 1 1 d . . . . .
H21D H -0.195576 0.246398 0.561589 0.098 Uiso 1 1 calc R U . . .
H21E H -0.210638 0.373317 0.600426 0.098 Uiso 1 1 calc R U . . .
H21F H -0.151995 0.236363 0.634920 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7351(6) 0.2621(5) 0.2882(2) 0.0609(15) Uani 1 1 d . . . . .
H11C H 0.740830 0.278383 0.239898 0.073 Uiso 1 1 calc R U . . .
H11D H 0.775846 0.316451 0.308924 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8158(5) 0.1257(5) 0.3000(2) 0.0607(15) Uani 1 1 d . . . . .
H10C H 0.915021 0.104368 0.280481 0.073 Uiso 1 1 calc R U . . .
H10D H 0.777142 0.071794 0.277497 0.073 Uiso 1 1 calc R U . . .


_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
Fe1A Cl1A 2.2426(9) . ?
Fe1A O2A 1.892(2) . ?
Fe1A O1A 1.902(2) . ?
Fe1A N2A 2.102(3) . ?
Fe1A N1A 2.083(3) . ?
Fe1 Cl1 2.2273(8) . ?
Fe1 O2 1.917(2) . ?
Fe1 O1 1.882(2) . ?
Fe1 N1 2.088(3) . ?
Fe1 N2 2.097(3) . ?
O2A C1A 1.329(3) . ?
O1A C20A 1.326(4) . ?
O3A C2A 1.358(4) . ?
O3A C22A 1.432(4) . ?
O2 C1 1.353(3) . ?
O1 C20 1.325(4) . ?
O4A C19A 1.367(4) . ?
O4A C21A 1.427(4) . ?
N1 C14 1.287(4) . ?
N1 C13 1.466(4) . ?
N2A C7A 1.289(4) . ?
N2A C8A 1.498(4) . ?
N1A C14A 1.289(4) . ?
N1A C13A 1.477(4) . ?
O10 H10E 0.8503 . ?
O10 H10F 0.8497 . ?
O4 C19 1.372(6) . ?
O4 C21 1.427(4) . ?
O3 C2 1.375(4) . ?
O3 C22 1.435(5) . ?
N2 C7 1.283(5) . ?
N2 C8 1.493(5) . ?
C1A C6A 1.404(4) . ?
C1A C2A 1.419(4) . ?
C20A C15A 1.410(4) . ?
C20A C19A 1.423(4) . ?
C15A C14A 1.442(5) . ?
C15A C16A 1.413(4) . ?
C14A H14A 0.9500 . ?
C6A C5A 1.421(4) . ?
C6A C7A 1.445(5) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.390(4) . ?
C3A C4A 1.396(5) . ?
C19A C18A 1.384(5) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.395(5) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.365(5) . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8498 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.444(5) . ?
C4A H4A 0.9500 . ?
C7A H7A 0.9500 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.523(5) . ?
C12A C11A 1.527(5) . ?
C15 C20 1.400(5) . ?
C15 C14 1.443(5) . ?
C15 C16 1.420(5) . ?
C20 C19 1.423(5) . ?
C14 H14 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.369(5) . ?
C7 H7 0.9500 . ?
C17A H17A 0.9500 . ?
C13 H13 1.0000 . ?
C13 C8 1.516(5) . ?
C13 C12 1.509(5) . ?
C13A H13A 1.0000 . ?
C13A C8A 1.529(5) . ?
C19 C18 1.382(6) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C8A 1.532(5) . ?
C9A C10A 1.538(5) . ?
C8A H8A 1.0000 . ?
C8 H8 1.0000 . ?
C8 C9 1.549(5) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C11 1.509(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C10A 1.515(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.559(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C18 H18 0.9500 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C10 1.474(8) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?

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
O2A Fe1A Cl1A 103.82(7) . . ?
O2A Fe1A O1A 92.53(9) . . ?
O2A Fe1A N2A 87.28(10) . . ?
O2A Fe1A N1A 153.23(10) . . ?
O1A Fe1A Cl1A 114.99(8) . . ?
O1A Fe1A N2A 143.72(10) . . ?
O1A Fe1A N1A 87.26(10) . . ?
N2A Fe1A Cl1A 100.17(8) . . ?
N1A Fe1A Cl1A 100.47(8) . . ?
N1A Fe1A N2A 77.45(10) . . ?
O2 Fe1 Cl1 102.57(8) . . ?
O2 Fe1 N1 157.76(11) . . ?
O2 Fe1 N2 87.64(11) . . ?
O1 Fe1 Cl1 115.93(8) . . ?
O1 Fe1 O2 93.04(10) . . ?
O1 Fe1 N1 87.57(11) . . ?
O1 Fe1 N2 137.35(11) . . ?
N1 Fe1 Cl1 97.09(8) . . ?
N1 Fe1 N2 77.11(12) . . ?
N2 Fe1 Cl1 105.43(8) . . ?
C1A O2A Fe1A 128.49(19) . . ?
C20A O1A Fe1A 133.8(2) . . ?
C2A O3A C22A 117.0(3) . . ?
C1 O2 Fe1 128.48(19) . . ?
C20 O1 Fe1 131.5(2) . . ?
C19A O4A C21A 117.3(3) . . ?
C14 N1 Fe1 126.8(2) . . ?
C14 N1 C13 121.2(3) . . ?
C13 N1 Fe1 111.9(2) . . ?
C7A N2A Fe1A 123.5(2) . . ?
C7A N2A C8A 120.5(3) . . ?
C8A N2A Fe1A 115.7(2) . . ?
C14A N1A Fe1A 127.2(2) . . ?
C14A N1A C13A 121.8(3) . . ?
C13A N1A Fe1A 110.7(2) . . ?
H10E O10 H10F 104.5 . . ?
C19 O4 C21 117.6(4) . . ?
C2 O3 C22 118.3(4) . . ?
C7 N2 Fe1 124.0(3) . . ?
C7 N2 C8 121.2(3) . . ?
C8 N2 Fe1 114.6(2) . . ?
O2A C1A C6A 123.3(3) . . ?
O2A C1A C2A 117.6(3) . . ?
C6A C1A C2A 119.0(3) . . ?
O1A C20A C15A 123.3(3) . . ?
O1A C20A C19A 118.8(3) . . ?
C15A C20A C19A 117.9(3) . . ?
C20A C15A C14A 122.4(3) . . ?
C20A C15A C16A 120.0(3) . . ?
C16A C15A C14A 117.6(3) . . ?
N1A C14A C15A 125.4(3) . . ?
N1A C14A H14A 117.3 . . ?
C15A C14A H14A 117.3 . . ?
C1A C6A C5A 119.2(3) . . ?
C1A C6A C7A 122.4(3) . . ?
C5A C6A C7A 118.3(3) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 119.9(3) . . ?
C4A C3A H3A 120.0 . . ?
O4A C19A C20A 114.4(3) . . ?
O4A C19A C18A 124.6(3) . . ?
C18A C19A C20A 120.9(3) . . ?
O3A C2A C1A 114.4(3) . . ?
O3A C2A C3A 125.2(3) . . ?
C3A C2A C1A 120.4(3) . . ?
C19A C18A H18A 119.9 . . ?
C19A C18A C17A 120.2(3) . . ?
C17A C18A H18A 119.9 . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A C6A 120.8(3) . . ?
C4A C5A H5A 119.6 . . ?
H9C O9 H9D 109.5 . . ?
O2 C1 C2 117.4(2) . . ?
O2 C1 C6 122.6(2) . . ?
C2 C1 C6 120.0 . . ?
O3 C2 C1 114.9(2) . . ?
O3 C2 C3 125.1(2) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 123.5(2) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 116.3(2) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A C3A 120.6(3) . . ?
C5A C4A H4A 119.7 . . ?
N2A C7A C6A 125.4(3) . . ?
N2A C7A H7A 117.3 . . ?
C6A C7A H7A 117.3 . . ?
H12A C12A H12B 108.2 . . ?
C13A C12A H12A 109.7 . . ?
C13A C12A H12B 109.7 . . ?
C13A C12A C11A 109.8(3) . . ?
C11A C12A H12A 109.7 . . ?
C11A C12A H12B 109.7 . . ?
C20 C15 C14 122.7(3) . . ?
C20 C15 C16 120.6(4) . . ?
C16 C15 C14 116.7(4) . . ?
O1 C20 C15 124.2(3) . . ?
O1 C20 C19 117.3(4) . . ?
C15 C20 C19 118.5(3) . . ?
N1 C14 C15 124.1(3) . . ?
N1 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C15A C16A H16A 119.7 . . ?
C17A C16A C15A 120.7(3) . . ?
C17A C16A H16A 119.7 . . ?
N2 C7 C6 125.8(3) . . ?
N2 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A C18A 120.4(3) . . ?
C16A C17A H17A 119.8 . . ?
N1 C13 H13 107.8 . . ?
N1 C13 C8 104.2(3) . . ?
N1 C13 C12 117.3(3) . . ?
C8 C13 H13 107.8 . . ?
C12 C13 H13 107.8 . . ?
C12 C13 C8 111.4(3) . . ?
N1A C13A C12A 116.9(3) . . ?
N1A C13A H13A 107.7 . . ?
N1A C13A C8A 105.9(3) . . ?
C12A C13A H13A 107.7 . . ?
C12A C13A C8A 110.5(3) . . ?
C8A C13A H13A 107.7 . . ?
O4 C19 C20 113.9(3) . . ?
O4 C19 C18 125.7(4) . . ?
C18 C19 C20 120.4(4) . . ?
H9AA C9A H9AB 108.2 . . ?
C8A C9A H9AA 109.7 . . ?
C8A C9A H9AB 109.7 . . ?
C8A C9A C10A 109.8(3) . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
N2A C8A C13A 105.9(3) . . ?
N2A C8A C9A 115.2(3) . . ?
N2A C8A H8A 108.2 . . ?
C13A C8A C9A 111.0(3) . . ?
C13A C8A H8A 108.2 . . ?
C9A C8A H8A 108.2 . . ?
N2 C8 C13 106.8(3) . . ?
N2 C8 H8 107.9 . . ?
N2 C8 C9 115.3(3) . . ?
C13 C8 H8 107.9 . . ?
C13 C8 C9 111.0(3) . . ?
C9 C8 H8 107.9 . . ?
O3A C22A H22A 109.5 . . ?
O3A C22A H22B 109.5 . . ?
O3A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C13 C12 H12C 109.2 . . ?
C13 C12 H12D 109.2 . . ?
H12C C12 H12D 107.9 . . ?
C11 C12 C13 111.8(4) . . ?
C11 C12 H12C 109.2 . . ?
C11 C12 H12D 109.2 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
O4A C21A H21A 109.5 . . ?
O4A C21A H21B 109.5 . . ?
O4A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C12A C11A H11A 109.2 . . ?
C12A C11A H11B 109.2 . . ?
H11A C11A H11B 107.9 . . ?
C10A C11A C12A 112.0(3) . . ?
C10A C11A H11A 109.2 . . ?
C10A C11A H11B 109.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C8 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
C8 C9 C10 107.8(4) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
C11A C10A C9A 111.7(3) . . ?
C11A C10A H10A 109.3 . . ?
C11A C10A H10B 109.3 . . ?
H10A C10A H10B 107.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O3 C22 H22D 109.5 . . ?
O3 C22 H22E 109.5 . . ?
O3 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
O4 C21 H21D 109.5 . . ?
O4 C21 H21E 109.5 . . ?
O4 C21 H21F 109.5 . . ?
H21D C21 H21E 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C12 C11 H11C 109.7 . . ?
C12 C11 H11D 109.7 . . ?
H11C C11 H11D 108.2 . . ?
C10 C11 C12 110.0(4) . . ?
C10 C11 H11C 109.7 . . ?
C10 C11 H11D 109.7 . . ?
C9 C10 H10C 109.2 . . ?
C9 C10 H10D 109.2 . . ?
C11 C10 C9 112.0(4) . . ?
C11 C10 H10C 109.2 . . ?
C11 C10 H10D 109.2 . . ?
H10C C10 H10D 107.9 . . ?

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
Fe1A O2A C1A C6A 26.1(4) . . . . ?
Fe1A O2A C1A C2A -156.1(2) . . . . ?
Fe1A O1A C20A C15A -2.0(5) . . . . ?
Fe1A O1A C20A C19A 179.6(2) . . . . ?
Fe1A N2A C7A C6A -9.6(5) . . . . ?
Fe1A N2A C8A C13A -24.5(3) . . . . ?
Fe1A N2A C8A C9A -147.6(3) . . . . ?
Fe1A N1A C14A C15A 5.9(5) . . . . ?
Fe1A N1A C13A C12A -176.0(2) . . . . ?
Fe1A N1A C13A C8A -52.4(3) . . . . ?
Fe1 O2 C1 C2 157.74(16) . . . . ?
Fe1 O2 C1 C6 -23.4(3) . . . . ?
Fe1 O1 C20 C15 14.1(5) . . . . ?
Fe1 O1 C20 C19 -167.6(2) . . . . ?
Fe1 N1 C14 C15 -5.2(5) . . . . ?
Fe1 N1 C13 C8 51.8(3) . . . . ?
Fe1 N1 C13 C12 175.4(3) . . . . ?
Fe1 N2 C7 C6 6.9(5) . . . . ?
Fe1 N2 C8 C13 29.7(3) . . . . ?
Fe1 N2 C8 C9 153.4(3) . . . . ?
Cl1 Fe1 O1 C20 77.5(3) . . . . ?
Cl1A Fe1A O2A C1A 66.0(2) . . . . ?
O2A C1A C6A C5A 179.4(3) . . . . ?
O2A C1A C6A C7A 3.2(5) . . . . ?
O2A C1A C2A O3A -1.2(4) . . . . ?
O2A C1A C2A C3A 178.6(3) . . . . ?
O1A Fe1A O2A C1A -177.5(2) . . . . ?
O1A C20A C15A C14A -4.0(5) . . . . ?
O1A C20A C15A C16A 179.8(3) . . . . ?
O1A C20A C19A O4A -0.9(4) . . . . ?
O1A C20A C19A C18A 179.0(3) . . . . ?
O2 Fe1 O1 C20 -176.9(3) . . . . ?
O2 C1 C2 O3 -1.0(2) . . . . ?
O2 C1 C2 C3 178.9(2) . . . . ?
O2 C1 C6 C5 -178.9(2) . . . . ?
O2 C1 C6 C7 -4.1(3) . . . . ?
O1 C20 C19 O4 -1.0(4) . . . . ?
O1 C20 C19 C18 179.4(3) . . . . ?
O4A C19A C18A C17A -179.6(3) . . . . ?
N1 Fe1 O1 C20 -19.2(3) . . . . ?
N1 C13 C8 N2 -50.6(3) . . . . ?
N1 C13 C8 C9 -177.0(3) . . . . ?
N1 C13 C12 C11 -175.5(3) . . . . ?
N2A Fe1A O2A C1A -33.8(2) . . . . ?
N1A Fe1A O2A C1A -88.5(3) . . . . ?
N1A C13A C8A N2A 47.9(3) . . . . ?
N1A C13A C8A C9A 173.6(3) . . . . ?
O4 C19 C18 C17 -178.9(4) . . . . ?
O3 C2 C3 C4 179.9(3) . . . . ?
N2 Fe1 O1 C20 -87.1(3) . . . . ?
N2 C8 C9 C10 -177.0(3) . . . . ?
C1A C6A C5A C4A 1.1(5) . . . . ?
C1A C6A C7A N2A -10.0(5) . . . . ?
C20A C15A C14A N1A 1.6(5) . . . . ?
C20A C15A C16A C17A 2.0(5) . . . . ?
C20A C19A C18A C17A 0.5(5) . . . . ?
C15A C20A C19A O4A -179.3(3) . . . . ?
C15A C20A C19A C18A 0.6(5) . . . . ?
C15A C16A C17A C18A -0.9(5) . . . . ?
C14A N1A C13A C12A 9.1(5) . . . . ?
C14A N1A C13A C8A 132.7(3) . . . . ?
C14A C15A C16A C17A -174.3(3) . . . . ?
C6A C1A C2A O3A 176.7(3) . . . . ?
C6A C1A C2A C3A -3.4(4) . . . . ?
C6A C5A C4A C3A -2.0(5) . . . . ?
C19A C20A C15A C14A 174.3(3) . . . . ?
C19A C20A C15A C16A -1.8(4) . . . . ?
C19A C18A C17A C16A -0.4(5) . . . . ?
C2A C1A C6A C5A 1.6(4) . . . . ?
C2A C1A C6A C7A -174.6(3) . . . . ?
C2A C3A C4A C5A 0.1(5) . . . . ?
C5A C6A C7A N2A 173.8(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C7 N2 11.5(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 174.8(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 -175.1(2) . . . . ?
C5 C6 C7 N2 -173.6(3) . . . . ?
C6 C1 C2 O3 -179.9(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C4A C3A C2A O3A -177.5(3) . . . . ?
C4A C3A C2A C1A 2.6(5) . . . . ?
C7A N2A C8A C13A 150.4(3) . . . . ?
C7A N2A C8A C9A 27.4(4) . . . . ?
C7A C6A C5A C4A 177.4(3) . . . . ?
C12A C13A C8A N2A 175.4(3) . . . . ?
C12A C13A C8A C9A -58.9(4) . . . . ?
C12A C11A C10A C9A 55.4(5) . . . . ?
C15 C20 C19 O4 177.3(3) . . . . ?
C15 C20 C19 C18 -2.3(5) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C20 C15 C14 N1 -7.1(5) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C20 C19 C18 C17 0.7(6) . . . . ?
C14 N1 C13 C8 -130.9(3) . . . . ?
C14 N1 C13 C12 -7.3(5) . . . . ?
C14 C15 C20 O1 3.6(5) . . . . ?
C14 C15 C20 C19 -174.6(3) . . . . ?
C14 C15 C16 C17 176.8(3) . . . . ?
C16A C15A C14A N1A 177.9(3) . . . . ?
C7 N2 C8 C13 -146.5(3) . . . . ?
C7 N2 C8 C9 -22.7(5) . . . . ?
C13 N1 C14 C15 178.0(3) . . . . ?
C13 C8 C9 C10 -55.5(4) . . . . ?
C13 C12 C11 C10 57.2(5) . . . . ?
C13A N1A C14A C15A 179.9(3) . . . . ?
C13A C12A C11A C10A -56.4(4) . . . . ?
C8A N2A C7A C6A 175.9(3) . . . . ?
C8A C9A C10A C11A -54.7(4) . . . . ?
C8 N2 C7 C6 -177.4(3) . . . . ?
C8 C13 C12 C11 -55.6(4) . . . . ?
C8 C9 C10 C11 58.5(5) . . . . ?
C22A O3A C2A C1A 179.9(3) . . . . ?
C22A O3A C2A C3A 0.0(5) . . . . ?
C12 C13 C8 N2 -178.0(3) . . . . ?
C12 C13 C8 C9 55.6(4) . . . . ?
C12 C11 C10 C9 -59.3(5) . . . . ?
C16 C15 C20 O1 -179.9(3) . . . . ?
C16 C15 C20 C19 1.9(5) . . . . ?
C16 C15 C14 N1 176.3(3) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C21A O4A C19A C20A -177.9(3) . . . . ?
C21A O4A C19A C18A 2.2(5) . . . . ?
C11A C12A C13A N1A 179.0(3) . . . . ?
C11A C12A C13A C8A 57.8(4) . . . . ?
C10A C9A C8A N2A 176.8(3) . . . . ?
C10A C9A C8A C13A 56.4(4) . . . . ?
C22 O3 C2 C1 177.4(3) . . . . ?
C22 O3 C2 C3 -2.4(4) . . . . ?
C21 O4 C19 C20 177.1(3) . . . . ?
C21 O4 C19 C18 -3.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
