# Supplementary Information (SI) for RSC Advances.
# 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_sel13
_database_code_depnum_ccdc_archive 'CCDC 2491569'
loop_
_audit_author_name
_audit_author_address
'David Harding'
;Suranaree University of Technology
Thailand
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT031_sel13               
;
PROBLEM: Refined Extinction Parameter Within Range of ...      1.750 Sigma
RESPONSE: The structure was collected at room temperature and consequently reflections at higher angles are a little weak.
;
# Added during the CSD deposition process: Friday 26 September 2025 01:05 AM
# end Validation Reply Form

_audit_creation_date             2025-09-26
_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         'C32 H22 Fe N4 O2, N O3, C2 H6 O'
_chemical_formula_sum            'C34 H28 Fe N5 O6'
_chemical_formula_weight         658.46
_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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.2636(11)
_cell_length_b                   11.9494(11)
_cell_length_c                   12.8936(12)
_cell_angle_alpha                85.389(6)
_cell_angle_beta                 78.976(6)
_cell_angle_gamma                67.687(5)
_cell_volume                     1435.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      3.5
_shelx_estimated_absorpt_T_max   0.453
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    4.703
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1482
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5398
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.056
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 35
	           Slice: 22.0000 - 197.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 31
	           Slice: 44.0000 - 199.0000
	     Image width: 5.0000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2978
_reflns_number_total             5398
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0014(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.065
_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)+(0.1829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3282
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.919(5)
 0.081(5)
2. 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
3. Restrained distances
 O6-C33 \\sim O6-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 O6-C34 \\sim O6-C34A
 with sigma of 0.04
4. Rigid bond restraints
 C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C34A \\sim C33A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C33 \\sim C34: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
6. Rigid body (RIGU) restrains
 C34, C33, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H6A(0.65) H6B(0.35) C33(0.65) H33A(0.65) H33B(0.65) C34(0.65)
 H34A(0.65) H34B(0.65) H34C(0.65) C33A(0.35) H33C(0.35) H33D(0.35) C34A(0.35)
 H34D(0.35) H34E(0.35) H34F(0.35)
8.a Free rotating group:
 O6(C33,C34)
8.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C33A(H33C,H33D)
8.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C13(H13), C24(H24), C31(H31), C12(H12), C29(H29), C6(H6), C10(H10),
 C17(H17), C18(H18), C15(H15), C1(H1), C2(H2), C14(H14), C8(H8), C30(H30),
 C7(H7), C3(H3), C28(H28), C19(H19), C23(H23), C22(H22)
8.d Tetrahedral OH refined with riding coordinates:
 O6(H6A), O6(H6B)
8.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72157(10) 0.75076(9) 0.62628(7) 0.0585(4) Uani 1 1 d . . . . .
O1 O 0.8698(4) 0.7718(4) 0.5264(4) 0.0629(12) Uani 1 1 d . . . . .
O2 O 0.6238(5) 0.7312(4) 0.5234(3) 0.0654(13) Uani 1 1 d . . . . .
N2 N 0.5982(6) 0.9208(5) 0.6292(4) 0.0598(14) Uani 1 1 d . . . . .
N4 N 0.8425(5) 0.5801(5) 0.6307(4) 0.0632(15) Uani 1 1 d . . . . .
N1 N 0.5658(5) 0.7380(5) 0.7378(4) 0.0558(13) Uani 1 1 d . . . . .
N3 N 0.8183(5) 0.7601(5) 0.7429(4) 0.0613(15) Uani 1 1 d . . . . .
O5 O 0.7445(7) 0.3412(6) 0.7753(5) 0.110(2) Uani 1 1 d . . . . .
N5 N 0.7986(8) 0.3264(8) 0.8568(6) 0.088(2) Uani 1 1 d . . . . .
C5 C 0.4533(6) 0.8459(6) 0.7590(5) 0.0548(15) Uani 1 1 d . . . . .
C4 C 0.3319(7) 0.8570(8) 0.8338(6) 0.072(2) Uani 1 1 d . . . . .
C26 C 0.8448(8) 0.4985(7) 0.5686(5) 0.0675(19) Uani 1 1 d . . . . .
H26 H 0.912452 0.420961 0.573831 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7536(7) 0.9853(6) 0.4957(5) 0.0588(17) Uani 1 1 d . . . . .
C9 C 0.4659(6) 0.9499(7) 0.7014(5) 0.0617(18) Uani 1 1 d . . . . .
C13 C 0.8882(8) 1.0840(7) 0.3686(6) 0.0691(19) Uani 1 1 d . . . . .
H13 H 0.894901 1.153631 0.334341 0.083 Uiso 1 1 calc R U . . .
C24 C 1.0283(8) 0.4368(8) 0.7294(6) 0.079(2) Uani 1 1 d . . . . .
H24 H 1.040687 0.370270 0.690318 0.095 Uiso 1 1 calc R U . . .
O3 O 0.7675(8) 0.4096(7) 0.9176(6) 0.119(2) Uani 1 1 d . . . . .
C21 C 0.9141(7) 0.6495(7) 0.7687(5) 0.0655(19) Uani 1 1 d . . . . .
C25 C 0.9321(7) 0.5519(7) 0.7087(5) 0.0616(17) Uani 1 1 d . . . . .
C16 C 0.8683(7) 0.8720(7) 0.4784(5) 0.0601(18) Uani 1 1 d . . . . .
C31 C 0.5612(8) 0.6369(7) 0.4026(6) 0.069(2) Uani 1 1 d . . . . .
H31 H 0.491766 0.710965 0.389037 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7537(7) 0.5169(7) 0.4934(5) 0.0621(18) Uani 1 1 d . . . . .
C32 C 0.6472(7) 0.6309(6) 0.4757(5) 0.0590(17) Uani 1 1 d . . . . .
C12 C 0.7666(8) 1.0867(7) 0.4396(6) 0.0683(19) Uani 1 1 d . . . . .
H12 H 0.689523 1.160098 0.450340 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6814(8) 0.4223(8) 0.3656(6) 0.080(2) Uani 1 1 d . . . . .
H29 H 0.691673 0.354542 0.329166 0.095 Uiso 1 1 calc R U . . .
C6 C 0.2208(7) 0.9727(8) 0.8500(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.138822 0.981999 0.899709 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6244(7) 1.0059(7) 0.5679(5) 0.0645(19) Uani 1 1 d . . . . .
H10 H 0.554619 1.083510 0.572268 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7994(8) 0.8581(7) 0.7956(6) 0.0685(19) Uani 1 1 d . . . . .
H17 H 0.738117 0.933269 0.775678 0.082 Uiso 1 1 calc R U . . .
C18 C 0.8697(9) 0.8504(9) 0.8802(6) 0.085(2) Uani 1 1 d . . . . .
H18 H 0.851925 0.919799 0.917325 0.102 Uiso 1 1 calc R U . . .
O4 O 0.8830(7) 0.2257(7) 0.8789(5) 0.125(3) Uani 1 1 d . . . . .
C15 C 0.9898(7) 0.8666(8) 0.4047(6) 0.070(2) Uani 1 1 d . . . . .
H15 H 1.065117 0.792593 0.390723 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9903(8) 0.6383(8) 0.8507(6) 0.0690(19) Uani 1 1 d . . . . .
C1 C 0.5587(8) 0.6425(7) 0.7895(5) 0.0673(18) Uani 1 1 d . . . . .
H1 H 0.634986 0.569174 0.775323 0.081 Uiso 1 1 calc R U . . .
C2 C 0.4408(8) 0.6453(8) 0.8658(6) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.441020 0.574414 0.901396 0.085 Uiso 1 1 calc R U . . .
C14 C 1.0000(8) 0.9711(8) 0.3513(6) 0.080(2) Uani 1 1 d . . . . .
H14 H 1.082654 0.965085 0.303606 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3576(7) 1.0574(7) 0.7192(6) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.364702 1.125231 0.681725 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5766(8) 0.5351(8) 0.3493(6) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.516128 0.541976 0.301859 0.091 Uiso 1 1 calc R U . . .
C7 C 0.2334(8) 1.0691(8) 0.7937(7) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.159277 1.144257 0.804154 0.097 Uiso 1 1 calc R U . . .
C3 C 0.3288(8) 0.7472(8) 0.8884(6) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.249814 0.748118 0.938172 0.094 Uiso 1 1 calc R U . . .
C28 C 0.7686(8) 0.4140(7) 0.4368(6) 0.070(2) Uani 1 1 d . . . . .
H28 H 0.838866 0.339610 0.448268 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9653(8) 0.7408(8) 0.9092(6) 0.082(2) Uani 1 1 d . . . . .
H19 H 1.011786 0.735028 0.965848 0.098 Uiso 1 1 calc R U . . .
C23 C 1.1070(8) 0.4242(8) 0.8123(7) 0.081(2) Uani 1 1 d . . . . .
H23 H 1.173241 0.348653 0.826320 0.097 Uiso 1 1 calc R U . . .
C22 C 1.0868(9) 0.5223(8) 0.8722(7) 0.081(2) Uani 1 1 d . . . . .
H22 H 1.137472 0.511442 0.927245 0.097 Uiso 1 1 calc R U . . .
O6 O 0.6230(8) 0.1532(6) 0.7899(6) 0.131(3) Uani 1 1 d DG . . . .
H6A H 0.656803 0.205879 0.786014 0.196 Uiso 0.65 1 calc R U P A 1
H6B H 0.678697 0.187803 0.769044 0.196 Uiso 0.35 1 calc R U P B 2
C33 C 0.5599(18) 0.1411(11) 0.8970(8) 0.138(7) Uani 0.65 1 d DG U P C 1
H33A H 0.630789 0.121813 0.942574 0.165 Uiso 0.65 1 calc R U P C 1
H33B H 0.523401 0.076569 0.903101 0.165 Uiso 0.65 1 calc R U P C 1
C34 C 0.4391(16) 0.2603(16) 0.9293(11) 0.154(8) Uani 0.65 1 d DG U P C 1
H34A H 0.385836 0.290844 0.872794 0.231 Uiso 0.65 1 calc R U P C 1
H34B H 0.477944 0.317530 0.944392 0.231 Uiso 0.65 1 calc R U P C 1
H34C H 0.377074 0.248089 0.991220 0.231 Uiso 0.65 1 calc R U P C 1
C33A C 0.513(3) 0.2235(18) 0.8671(18) 0.085(7) Uani 0.35 1 d D U P C 2
H33C H 0.431295 0.272409 0.834263 0.102 Uiso 0.35 1 calc R U P C 2
H33D H 0.544583 0.277766 0.898019 0.102 Uiso 0.35 1 calc R U P C 2
C34A C 0.468(4) 0.147(3) 0.951(2) 0.128(12) Uani 0.35 1 d D U P C 2
H34D H 0.443634 0.088752 0.920314 0.192 Uiso 0.35 1 calc R U P C 2
H34E H 0.385645 0.197203 0.998996 0.192 Uiso 0.35 1 calc R U P C 2
H34F H 0.544521 0.105999 0.989581 0.192 Uiso 0.35 1 calc R U P C 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
Fe1 O1 1.877(5) . ?
Fe1 O2 1.887(4) . ?
Fe1 N2 1.943(6) . ?
Fe1 N4 1.947(6) . ?
Fe1 N1 1.979(5) . ?
Fe1 N3 1.986(6) . ?
O1 C16 1.300(8) . ?
O2 C32 1.310(7) . ?
N2 C9 1.429(8) . ?
N2 C10 1.315(9) . ?
N4 C26 1.301(9) . ?
N4 C25 1.426(8) . ?
N1 C5 1.370(8) . ?
N1 C1 1.293(9) . ?
N3 C21 1.375(9) . ?
N3 C17 1.333(8) . ?
O5 N5 1.251(8) . ?
N5 O3 1.222(9) . ?
N5 O4 1.236(9) . ?
C5 C4 1.392(9) . ?
C5 C9 1.431(9) . ?
C4 C6 1.419(10) . ?
C4 C3 1.446(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.421(9) . ?
C11 C16 1.416(9) . ?
C11 C12 1.398(9) . ?
C11 C10 1.416(9) . ?
C9 C8 1.343(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(10) . ?
C13 C14 1.401(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(9) . ?
C24 C23 1.424(11) . ?
C21 C25 1.386(10) . ?
C21 C20 1.401(9) . ?
C16 C15 1.399(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(9) . ?
C31 C30 1.387(10) . ?
C27 C32 1.420(9) . ?
C27 C28 1.424(9) . ?
C12 H12 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.400(10) . ?
C29 C28 1.373(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.346(11) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.398(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.406(11) . ?
C20 C19 1.404(11) . ?
C20 C22 1.408(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(10) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.409(10) . ?
C30 H30 0.9300 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(11) . ?
C22 H22 0.9300 . ?
O6 H6A 0.8200 . ?
O6 H6B 0.8200 . ?
O6 C33 1.4295 . ?
O6 C33A 1.400(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.5153 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.482(18) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 94.0(2) . . ?
O1 Fe1 N2 94.7(2) . . ?
O1 Fe1 N4 87.4(2) . . ?
O1 Fe1 N1 175.79(19) . . ?
O1 Fe1 N3 90.4(2) . . ?
O2 Fe1 N2 87.2(2) . . ?
O2 Fe1 N4 94.5(2) . . ?
O2 Fe1 N1 89.2(2) . . ?
O2 Fe1 N3 174.6(2) . . ?
N2 Fe1 N4 177.2(2) . . ?
N2 Fe1 N1 82.8(2) . . ?
N2 Fe1 N3 95.5(2) . . ?
N4 Fe1 N1 95.0(2) . . ?
N4 Fe1 N3 82.6(2) . . ?
N1 Fe1 N3 86.5(2) . . ?
C16 O1 Fe1 126.5(4) . . ?
C32 O2 Fe1 127.0(4) . . ?
C9 N2 Fe1 114.8(5) . . ?
C10 N2 Fe1 125.4(4) . . ?
C10 N2 C9 119.7(6) . . ?
C26 N4 Fe1 124.4(5) . . ?
C26 N4 C25 122.3(6) . . ?
C25 N4 Fe1 113.3(5) . . ?
C5 N1 Fe1 113.2(4) . . ?
C1 N1 Fe1 128.2(5) . . ?
C1 N1 C5 118.6(6) . . ?
C21 N3 Fe1 112.9(5) . . ?
C17 N3 Fe1 127.6(5) . . ?
C17 N3 C21 119.6(6) . . ?
O3 N5 O5 121.3(9) . . ?
O3 N5 O4 118.4(9) . . ?
O4 N5 O5 120.3(9) . . ?
N1 C5 C4 122.7(7) . . ?
N1 C5 C9 117.0(5) . . ?
C4 C5 C9 120.3(6) . . ?
C5 C4 C6 118.5(8) . . ?
C5 C4 C3 116.5(7) . . ?
C6 C4 C3 125.0(7) . . ?
N4 C26 H26 117.0 . . ?
N4 C26 C27 126.1(7) . . ?
C27 C26 H26 117.0 . . ?
C12 C11 C16 119.0(6) . . ?
C12 C11 C10 116.0(6) . . ?
C10 C11 C16 125.0(7) . . ?
N2 C9 C5 112.1(6) . . ?
C8 C9 N2 128.9(7) . . ?
C8 C9 C5 119.0(6) . . ?
C12 C13 H13 121.7 . . ?
C12 C13 C14 116.6(7) . . ?
C14 C13 H13 121.7 . . ?
C25 C24 H24 121.0 . . ?
C25 C24 C23 118.0(8) . . ?
C23 C24 H24 121.0 . . ?
N3 C21 C25 116.7(6) . . ?
N3 C21 C20 120.8(7) . . ?
C25 C21 C20 122.5(7) . . ?
C24 C25 N4 125.4(7) . . ?
C21 C25 N4 114.5(6) . . ?
C21 C25 C24 120.1(7) . . ?
O1 C16 C11 124.8(6) . . ?
O1 C16 C15 117.0(6) . . ?
C15 C16 C11 118.2(7) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.5(7) . . ?
C26 C27 C28 117.3(7) . . ?
C32 C27 C26 123.1(7) . . ?
C32 C27 C28 119.5(6) . . ?
O2 C32 C31 117.4(6) . . ?
O2 C32 C27 124.7(6) . . ?
C31 C32 C27 117.9(6) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.7(6) . . ?
C13 C12 H12 118.2 . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.4(7) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 C4 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
N2 C10 C11 123.3(6) . . ?
N2 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
N3 C17 H17 119.3 . . ?
N3 C17 C18 121.5(7) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.1(7) . . ?
C14 C15 H15 119.4 . . ?
C21 C20 C19 119.5(7) . . ?
C21 C20 C22 117.6(8) . . ?
C19 C20 C22 122.9(8) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C13 C14 C15 121.3(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.1(8) . . ?
C7 C8 H8 119.4 . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3 . . ?
C18 C19 C20 118.0(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.3(8) . . ?
C22 C23 H23 119.4 . . ?
C20 C22 H22 119.7 . . ?
C23 C22 C20 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C33 O6 H6A 109.5 . . ?
C33A O6 H6B 109.5 . . ?
O6 C33 H33A 110.1 . . ?
O6 C33 H33B 110.1 . . ?
O6 C33 C34 107.8 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C33A H33C 109.3 . . ?
O6 C33A H33D 109.3 . . ?
O6 C33A C34A 111.5(18) . . ?
H33C C33A H33D 108.0 . . ?
C34A C33A H33C 109.3 . . ?
C34A C33A H33D 109.3 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?

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 O1 C16 C11 1.8(10) . . . . ?
Fe1 O1 C16 C15 -178.5(5) . . . . ?
Fe1 O2 C32 C31 179.5(5) . . . . ?
Fe1 O2 C32 C27 -0.5(10) . . . . ?
Fe1 N2 C9 C5 1.2(7) . . . . ?
Fe1 N2 C9 C8 -177.9(6) . . . . ?
Fe1 N2 C10 C11 -4.8(10) . . . . ?
Fe1 N4 C26 C27 -5.1(10) . . . . ?
Fe1 N4 C25 C24 179.5(6) . . . . ?
Fe1 N4 C25 C21 1.7(7) . . . . ?
Fe1 N1 C5 C4 179.3(5) . . . . ?
Fe1 N1 C5 C9 -1.8(7) . . . . ?
Fe1 N1 C1 C2 -179.0(5) . . . . ?
Fe1 N3 C21 C25 2.2(8) . . . . ?
Fe1 N3 C21 C20 -178.7(5) . . . . ?
Fe1 N3 C17 C18 176.6(5) . . . . ?
O1 Fe1 O2 C32 85.2(5) . . . . ?
O1 C16 C15 C14 -177.9(7) . . . . ?
O2 Fe1 O1 C16 83.8(6) . . . . ?
N2 Fe1 O1 C16 -3.7(6) . . . . ?
N2 Fe1 O2 C32 179.8(6) . . . . ?
N2 C9 C8 C7 179.5(7) . . . . ?
N4 Fe1 O1 C16 178.1(6) . . . . ?
N4 Fe1 O2 C32 -2.5(6) . . . . ?
N4 C26 C27 C32 1.0(11) . . . . ?
N4 C26 C27 C28 -176.8(7) . . . . ?
N1 Fe1 O2 C32 -97.4(5) . . . . ?
N1 C5 C4 C6 -179.9(6) . . . . ?
N1 C5 C4 C3 -0.8(10) . . . . ?
N1 C5 C9 N2 0.4(9) . . . . ?
N1 C5 C9 C8 179.6(6) . . . . ?
N1 C1 C2 C3 0.6(12) . . . . ?
N3 Fe1 O1 C16 -99.3(6) . . . . ?
N3 C21 C25 N4 -2.6(9) . . . . ?
N3 C21 C25 C24 179.5(6) . . . . ?
N3 C21 C20 C19 1.8(10) . . . . ?
N3 C21 C20 C22 -179.8(7) . . . . ?
N3 C17 C18 C19 2.4(12) . . . . ?
C5 N1 C1 C2 0.1(11) . . . . ?
C5 C4 C6 C7 0.1(11) . . . . ?
C5 C4 C3 C2 1.4(11) . . . . ?
C5 C9 C8 C7 0.5(11) . . . . ?
C4 C5 C9 N2 179.4(6) . . . . ?
C4 C5 C9 C8 -1.5(10) . . . . ?
C4 C6 C7 C8 -1.0(12) . . . . ?
C26 N4 C25 C24 -1.4(11) . . . . ?
C26 N4 C25 C21 -179.2(6) . . . . ?
C26 C27 C32 O2 2.1(11) . . . . ?
C26 C27 C32 C31 -177.9(6) . . . . ?
C26 C27 C28 C29 177.5(7) . . . . ?
C11 C16 C15 C14 1.8(11) . . . . ?
C9 N2 C10 C11 178.8(6) . . . . ?
C9 C5 C4 C6 1.2(10) . . . . ?
C9 C5 C4 C3 -179.8(6) . . . . ?
C9 C8 C7 C6 0.7(12) . . . . ?
C24 C23 C22 C20 -1.8(13) . . . . ?
C21 N3 C17 C18 -3.2(10) . . . . ?
C21 C20 C19 C18 -2.5(11) . . . . ?
C21 C20 C22 C23 1.4(11) . . . . ?
C25 N4 C26 C27 175.9(6) . . . . ?
C25 C24 C23 C22 1.4(12) . . . . ?
C25 C21 C20 C19 -179.1(7) . . . . ?
C25 C21 C20 C22 -0.7(11) . . . . ?
C16 C11 C12 C13 -1.7(11) . . . . ?
C16 C11 C10 N2 1.5(11) . . . . ?
C16 C15 C14 C13 -1.1(12) . . . . ?
C32 C31 C30 C29 -1.2(12) . . . . ?
C32 C27 C28 C29 -0.4(11) . . . . ?
C12 C11 C16 O1 179.1(6) . . . . ?
C12 C11 C16 C15 -0.5(10) . . . . ?
C12 C11 C10 N2 -177.5(6) . . . . ?
C12 C13 C14 C15 -1.0(12) . . . . ?
C6 C4 C3 C2 -179.6(7) . . . . ?
C10 N2 C9 C5 177.9(6) . . . . ?
C10 N2 C9 C8 -1.1(11) . . . . ?
C10 C11 C16 O1 0.2(11) . . . . ?
C10 C11 C16 C15 -179.5(6) . . . . ?
C10 C11 C12 C13 177.4(6) . . . . ?
C17 N3 C21 C25 -178.0(6) . . . . ?
C17 N3 C21 C20 1.1(10) . . . . ?
C17 C18 C19 C20 0.6(12) . . . . ?
C20 C21 C25 N4 178.3(6) . . . . ?
C20 C21 C25 C24 0.4(11) . . . . ?
C1 N1 C5 C4 0.1(10) . . . . ?
C1 N1 C5 C9 179.1(6) . . . . ?
C1 C2 C3 C4 -1.4(12) . . . . ?
C14 C13 C12 C11 2.4(11) . . . . ?
C30 C31 C32 O2 -179.1(6) . . . . ?
C30 C31 C32 C27 1.0(11) . . . . ?
C30 C29 C28 C27 0.2(11) . . . . ?
C3 C4 C6 C7 -178.9(8) . . . . ?
C28 C27 C32 O2 179.9(6) . . . . ?
C28 C27 C32 C31 -0.2(10) . . . . ?
C28 C29 C30 C31 0.6(12) . . . . ?
C19 C20 C22 C23 179.8(7) . . . . ?
C23 C24 C25 N4 -178.4(7) . . . . ?
C23 C24 C25 C21 -0.7(10) . . . . ?
C22 C20 C19 C18 179.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.919(5)
2 0.081(5)

