# Supplementary Information (SI) for ChemComm.
# 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. 
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data_fff
_database_code_depnum_ccdc_archive 'CCDC 2240086'
loop_
_audit_author_name
_audit_author_address
'PRINCI GUPTA'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2022-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Fe N O4'
_chemical_formula_sum            'C18 H15 Fe N O4'
_chemical_formula_weight         365.16
_chemical_absolute_configuration .
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6243(2)
_cell_length_b                   10.6505(3)
_cell_length_c                   19.4172(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1576.73(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      70.12
_cell_measurement_theta_min      4.15
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.869
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4360
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0984 after correction.
The Ratio of minimum to maximum transmission is 0.5788.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29384
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        65.098
_diffrn_reflns_theta_max         65.098
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D-8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                2553
_reflns_number_total             2639
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.7621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.966(7)
 0.034(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C9(H9), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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 0.45771(8) 0.62941(5) 0.37202(3) 0.01985(18) Uani 1 1 d . . . . .
O1 O 0.0849(4) 0.8283(3) 0.31433(16) 0.0318(7) Uani 1 1 d . . . . .
O2 O 0.2525(4) 0.8016(3) 0.22024(15) 0.0360(7) Uani 1 1 d . . . . .
O3 O 0.1760(5) 0.2418(3) 0.32570(15) 0.0365(8) Uani 1 1 d . . . . .
O4 O 0.3585(4) 0.1029(3) 0.36380(17) 0.0396(8) Uani 1 1 d . . . . .
C7 C 0.2887(5) 0.4790(3) 0.38170(19) 0.0207(8) Uani 1 1 d . . . . .
N1 N 0.2716(5) 0.1999(3) 0.37046(19) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.4034(5) 0.4625(4) 0.3241(2) 0.0236(9) Uani 1 1 d . . . . .
H8 H 0.481914 0.394149 0.317917 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1945(5) 0.5935(3) 0.3715(2) 0.0220(7) Uani 1 1 d . . . . .
H11 H 0.110009 0.628755 0.401781 0.026 Uiso 1 1 calc R U . . .
C17 C 0.1994(5) 0.7653(4) 0.2753(2) 0.0248(9) Uani 1 1 d . . . . .
C9 C 0.3816(6) 0.5631(4) 0.2783(2) 0.0252(9) Uani 1 1 d . . . . .
H9 H 0.442048 0.574792 0.236008 0.030 Uiso 1 1 calc R U . . .
C10 C 0.2511(5) 0.6453(4) 0.30709(19) 0.0234(8) Uani 1 1 d . . . . .
C6 C 0.2733(5) 0.3948(3) 0.44185(19) 0.0225(8) Uani 1 1 d . . . . .
C1 C 0.2795(6) 0.2638(4) 0.4376(2) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.2825(6) 0.1861(4) 0.4948(2) 0.0333(10) Uani 1 1 d . . . . .
H2 H 0.292192 0.097709 0.489543 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2711(7) 0.2392(5) 0.5595(2) 0.0420(12) Uani 1 1 d . . . . .
H3 H 0.274267 0.187783 0.599416 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0242(8) 0.9456(4) 0.2845(3) 0.0414(11) Uani 1 1 d . . . . .
H18A H -0.041682 0.928025 0.242199 0.062 Uiso 1 1 calc R U . . .
H18B H 0.125220 0.998925 0.273593 0.062 Uiso 1 1 calc R U . . .
H18C H -0.051997 0.988985 0.317421 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2550(6) 0.3680(5) 0.5655(2) 0.0373(10) Uani 1 1 d . . . . .
H4 H 0.240664 0.404526 0.609765 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2596(6) 0.4437(4) 0.5084(2) 0.0287(9) Uani 1 1 d . . . . .
H5 H 0.253239 0.532145 0.514308 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6065(6) 0.6418(5) 0.4587(2) 0.0377(11) Uani 1 1 d . . . . .
H12 H 0.598261 0.587781 0.497538 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7143(5) 0.6240(5) 0.4017(2) 0.0360(10) Uani 1 1 d . . . . .
H13 H 0.793230 0.555925 0.395320 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6875(6) 0.7233(4) 0.3549(2) 0.0380(11) Uani 1 1 d . . . . .
H14 H 0.744232 0.733664 0.311684 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5604(6) 0.8048(4) 0.3839(3) 0.0397(11) Uani 1 1 d . . . . .
H15 H 0.516192 0.879561 0.363651 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5113(6) 0.7544(5) 0.4489(3) 0.0404(12) Uani 1 1 d . . . . .
H16 H 0.429224 0.789990 0.480063 0.049 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
Fe1 C7 2.065(4) . ?
Fe1 C8 2.049(4) . ?
Fe1 C11 2.043(4) . ?
Fe1 C9 2.036(4) . ?
Fe1 C10 2.025(4) . ?
Fe1 C12 2.035(4) . ?
Fe1 C13 2.040(4) . ?
Fe1 C14 2.044(4) . ?
Fe1 C15 2.039(4) . ?
Fe1 C16 2.041(4) . ?
O1 C17 1.336(5) . ?
O1 C18 1.453(5) . ?
O2 C17 1.207(5) . ?
O3 N1 1.219(5) . ?
O4 N1 1.234(4) . ?
C7 C8 1.430(5) . ?
C7 C11 1.429(5) . ?
C7 C6 1.477(5) . ?
N1 C1 1.472(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.433(6) . ?
C17 C10 1.473(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(6) . ?
C6 C1 1.398(6) . ?
C6 C5 1.398(5) . ?
C1 C2 1.385(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C12 C16 1.415(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.418(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.420(7) . ?
C16 H16 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
C8 Fe1 C7 40.68(15) . . ?
C11 Fe1 C7 40.72(15) . . ?
C11 Fe1 C8 68.69(15) . . ?
C11 Fe1 C14 158.83(18) . . ?
C9 Fe1 C7 68.55(15) . . ?
C9 Fe1 C8 40.17(16) . . ?
C9 Fe1 C11 69.55(16) . . ?
C9 Fe1 C13 121.03(19) . . ?
C9 Fe1 C14 105.55(18) . . ?
C9 Fe1 C15 121.91(18) . . ?
C9 Fe1 C16 159.48(19) . . ?
C10 Fe1 C7 68.65(15) . . ?
C10 Fe1 C8 68.44(16) . . ?
C10 Fe1 C11 41.25(16) . . ?
C10 Fe1 C9 41.49(17) . . ?
C10 Fe1 C12 160.68(18) . . ?
C10 Fe1 C13 157.53(18) . . ?
C10 Fe1 C14 121.63(18) . . ?
C10 Fe1 C15 107.04(17) . . ?
C10 Fe1 C16 123.81(18) . . ?
C12 Fe1 C7 108.84(17) . . ?
C12 Fe1 C8 123.00(19) . . ?
C12 Fe1 C11 124.34(18) . . ?
C12 Fe1 C9 157.06(19) . . ?
C12 Fe1 C13 39.98(19) . . ?
C12 Fe1 C14 68.00(19) . . ?
C12 Fe1 C15 68.4(2) . . ?
C12 Fe1 C16 40.6(2) . . ?
C13 Fe1 C7 123.42(17) . . ?
C13 Fe1 C8 107.30(18) . . ?
C13 Fe1 C11 159.74(17) . . ?
C13 Fe1 C14 40.36(19) . . ?
C13 Fe1 C16 67.68(19) . . ?
C14 Fe1 C7 158.29(18) . . ?
C14 Fe1 C8 121.58(18) . . ?
C15 Fe1 C7 160.14(18) . . ?
C15 Fe1 C8 157.57(18) . . ?
C15 Fe1 C11 123.33(18) . . ?
C15 Fe1 C13 68.01(19) . . ?
C15 Fe1 C14 40.7(2) . . ?
C15 Fe1 C16 40.7(2) . . ?
C16 Fe1 C7 124.39(18) . . ?
C16 Fe1 C8 159.78(19) . . ?
C16 Fe1 C11 108.83(18) . . ?
C16 Fe1 C14 68.19(19) . . ?
C17 O1 C18 114.4(4) . . ?
C8 C7 Fe1 69.1(2) . . ?
C8 C7 C6 126.3(3) . . ?
C11 C7 Fe1 68.8(2) . . ?
C11 C7 C8 107.7(3) . . ?
C11 C7 C6 126.0(3) . . ?
C6 C7 Fe1 126.4(3) . . ?
O3 N1 O4 123.5(4) . . ?
O3 N1 C1 119.1(3) . . ?
O4 N1 C1 117.3(4) . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 70.3(2) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 Fe1 69.4(2) . . ?
C9 C8 C7 109.3(3) . . ?
C9 C8 H8 125.4 . . ?
Fe1 C11 H11 126.1 . . ?
C7 C11 Fe1 70.5(2) . . ?
C7 C11 H11 126.3 . . ?
C7 C11 C10 107.4(3) . . ?
C10 C11 Fe1 68.7(2) . . ?
C10 C11 H11 126.3 . . ?
O1 C17 C10 111.9(3) . . ?
O2 C17 O1 124.1(4) . . ?
O2 C17 C10 124.0(4) . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 70.4(2) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.5(3) . . ?
C10 C9 Fe1 68.8(2) . . ?
C10 C9 H9 126.3 . . ?
C11 C10 Fe1 70.0(2) . . ?
C11 C10 C17 128.2(4) . . ?
C11 C10 C9 108.2(3) . . ?
C17 C10 Fe1 122.8(3) . . ?
C9 C10 Fe1 69.7(2) . . ?
C9 C10 C17 123.4(4) . . ?
C1 C6 C7 123.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 C1 115.4(4) . . ?
C6 C1 N1 120.8(3) . . ?
C2 C1 N1 115.7(3) . . ?
C2 C1 C6 123.4(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
Fe1 C12 H12 125.5 . . ?
C13 C12 Fe1 70.2(3) . . ?
C13 C12 H12 126.0 . . ?
C13 C12 C16 108.1(4) . . ?
C16 C12 Fe1 69.9(3) . . ?
C16 C12 H12 126.0 . . ?
Fe1 C13 H13 126.3 . . ?
C12 C13 Fe1 69.8(2) . . ?
C12 C13 H13 125.5 . . ?
C12 C13 C14 109.0(4) . . ?
C14 C13 Fe1 70.0(2) . . ?
C14 C13 H13 125.5 . . ?
Fe1 C14 H14 126.2 . . ?
C13 C14 Fe1 69.7(2) . . ?
C13 C14 H14 126.2 . . ?
C13 C14 C15 107.6(4) . . ?
C15 C14 Fe1 69.5(2) . . ?
C15 C14 H14 126.2 . . ?
Fe1 C15 H15 125.8 . . ?
C14 C15 Fe1 69.9(2) . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.6(4) . . ?
C16 C15 Fe1 69.7(2) . . ?
C16 C15 H15 126.2 . . ?
Fe1 C16 H16 126.5 . . ?
C12 C16 Fe1 69.4(3) . . ?
C12 C16 C15 107.8(4) . . ?
C12 C16 H16 126.1 . . ?
C15 C16 Fe1 69.5(2) . . ?
C15 C16 H16 126.1 . . ?

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 C7 C8 C9 -58.6(3) . . . . ?
Fe1 C7 C11 C10 59.0(2) . . . . ?
Fe1 C7 C6 C1 -128.7(4) . . . . ?
Fe1 C7 C6 C5 48.2(5) . . . . ?
Fe1 C8 C9 C10 -59.1(3) . . . . ?
Fe1 C11 C10 C17 -116.6(4) . . . . ?
Fe1 C11 C10 C9 59.4(3) . . . . ?
Fe1 C9 C10 C11 -59.7(3) . . . . ?
Fe1 C9 C10 C17 116.6(4) . . . . ?
Fe1 C12 C13 C14 59.2(3) . . . . ?
Fe1 C12 C16 C15 -59.2(3) . . . . ?
Fe1 C13 C14 C15 59.3(3) . . . . ?
Fe1 C14 C15 C16 59.8(3) . . . . ?
Fe1 C15 C16 C12 59.1(3) . . . . ?
O1 C17 C10 Fe1 -89.6(4) . . . . ?
O1 C17 C10 C11 -0.2(6) . . . . ?
O1 C17 C10 C9 -175.6(3) . . . . ?
O2 C17 C10 Fe1 91.2(5) . . . . ?
O2 C17 C10 C11 -179.4(4) . . . . ?
O2 C17 C10 C9 5.2(6) . . . . ?
O3 N1 C1 C6 -37.8(6) . . . . ?
O3 N1 C1 C2 138.5(4) . . . . ?
O4 N1 C1 C6 144.9(4) . . . . ?
O4 N1 C1 C2 -38.8(5) . . . . ?
C7 C8 C9 Fe1 59.1(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C7 C11 C10 Fe1 -60.1(3) . . . . ?
C7 C11 C10 C17 -176.7(4) . . . . ?
C7 C11 C10 C9 -0.7(4) . . . . ?
C7 C6 C1 N1 -10.7(6) . . . . ?
C7 C6 C1 C2 173.3(4) . . . . ?
C7 C6 C5 C4 -176.3(4) . . . . ?
N1 C1 C2 C3 -173.2(4) . . . . ?
C8 C7 C11 Fe1 -58.3(3) . . . . ?
C8 C7 C11 C10 0.7(4) . . . . ?
C8 C7 C6 C1 -39.2(6) . . . . ?
C8 C7 C6 C5 137.6(4) . . . . ?
C8 C9 C10 Fe1 60.1(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C17 176.6(4) . . . . ?
C11 C7 C8 Fe1 58.1(3) . . . . ?
C11 C7 C8 C9 -0.5(4) . . . . ?
C11 C7 C6 C1 142.5(4) . . . . ?
C11 C7 C6 C5 -40.7(6) . . . . ?
C6 C7 C8 Fe1 -120.4(4) . . . . ?
C6 C7 C8 C9 -179.1(4) . . . . ?
C6 C7 C11 Fe1 120.3(4) . . . . ?
C6 C7 C11 C10 179.3(3) . . . . ?
C6 C1 C2 C3 3.0(7) . . . . ?
C1 C6 C5 C4 0.9(6) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 -3.5(8) . . . . ?
C3 C4 C5 C6 2.7(7) . . . . ?
C18 O1 C17 O2 1.3(6) . . . . ?
C18 O1 C17 C10 -177.9(4) . . . . ?
C5 C6 C1 N1 172.3(4) . . . . ?
C5 C6 C1 C2 -3.7(6) . . . . ?
C12 C13 C14 Fe1 -59.1(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C12 C16 Fe1 60.1(3) . . . . ?
C13 C12 C16 C15 1.0(5) . . . . ?
C13 C14 C15 Fe1 -59.5(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 Fe1 -59.9(3) . . . . ?
C14 C15 C16 C12 -0.8(5) . . . . ?
C16 C12 C13 Fe1 -59.9(3) . . . . ?
C16 C12 C13 C14 -0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.966(7)
2 0.034(7)

