# Supplementary Information (SI) for Nanoscale.
# 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. 
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data_as_ms_a1
_database_code_depnum_ccdc_archive 'CCDC 2303436'
loop_
_audit_author_name
_audit_author_address
'Ashi Singh'
;Department of Chemistry, Indian Institute of Technology Delhi
India
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H33 Fe3 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C49 H47 Fe3 N2 O18'
_chemical_formula_weight         1119.43
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   17.1268(7)
_cell_length_b                   20.8958(9)
_cell_length_c                   27.5204(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9849.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12248
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.302
_cell_measurement_theta_min      2.085
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            238131
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_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                9849
_reflns_number_total             12228
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         12228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+17.9602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C21(H21), C7(H7), C3(H3), C17(H17), C42(H42), C20(H20), C18(H18),
 C19(H19), C5(H5), C4(H4), C38(H38), C6(H6), C41(H41), C31(H31), C14(H14),
 C10(H10), C39(H39), C40(H40), C28(H28), C47(H47), C13(H13), C12(H12), C11(H11),
  C24(H24), C35(H35), C25(H25), C26(H26), C27(H27), C32(H32), C44(H44),
 C34(H34), C33(H33)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C)
;
_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
Fe1 Fe 0.69267(2) 0.28657(2) 0.54622(2) 0.01789(8) Uani 1 1 d . . . . .
Fe3 Fe 0.50674(2) 0.23708(2) 0.55477(2) 0.01910(8) Uani 1 1 d . . . . .
Fe2 Fe 0.60508(2) 0.27880(2) 0.65238(2) 0.02133(9) Uani 1 1 d . . . . .
O1 O 0.60132(9) 0.26727(8) 0.58341(6) 0.0189(3) Uani 1 1 d . . . . .
O6 O 0.68490(10) 0.20425(8) 0.50737(6) 0.0227(4) Uani 1 1 d . . . . .
O11 O 0.43426(10) 0.29822(9) 0.59023(7) 0.0253(4) Uani 1 1 d . . . . .
O13 O 0.63304(10) 0.33818(8) 0.49699(6) 0.0229(4) Uani 1 1 d . . . . .
O16 O 0.90753(9) 0.30122(8) 0.47522(7) 0.0238(4) Uani 1 1 d . . . . .
O15 O 0.78855(9) 0.30935(8) 0.50528(6) 0.0226(3) Uani 1 1 d . . . . .
O3 O 0.71743(10) 0.36804(8) 0.58427(7) 0.0246(4) Uani 1 1 d . . . . .
O10 O 0.49318(10) 0.30446(9) 0.66243(7) 0.0273(4) Uani 1 1 d . . . . .
O7 O 0.56231(10) 0.16867(9) 0.51689(7) 0.0266(4) Uani 1 1 d . . . . .
O12 O 0.50876(10) 0.30389(9) 0.50155(7) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.63255(11) 0.37102(9) 0.64618(7) 0.0275(4) Uani 1 1 d . . . . .
O5 O 0.76938(10) 0.23808(9) 0.58851(7) 0.0263(4) Uani 1 1 d . . . . .
O9 O 0.48868(11) 0.17012(9) 0.60721(7) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.57922(11) 0.18637(9) 0.66430(7) 0.0304(4) Uani 1 1 d . . . . .
O4 O 0.71781(10) 0.25693(10) 0.66151(7) 0.0293(4) Uani 1 1 d . . . . .
O14 O 0.61217(12) 0.28803(10) 0.72649(7) 0.0343(4) Uani 1 1 d . . . . .
H14A H 0.566328 0.297696 0.738098 0.051 Uiso 1 1 d R U . . .
H14B H 0.622951 0.250939 0.739278 0.051 Uiso 1 1 d R U . . .
O18 O 0.67429(15) 0.18819(14) 0.77401(9) 0.0529(6) Uani 1 1 d . . . . .
C29 C 0.43644(14) 0.31408(12) 0.63399(9) 0.0226(5) Uani 1 1 d . . . . .
C15 C 0.63365(13) 0.16080(12) 0.50757(9) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.68660(14) 0.39458(12) 0.62068(9) 0.0231(5) Uani 1 1 d . . . . .
O17 O 0.50223(18) 0.32996(13) 0.78609(9) 0.0573(7) Uani 1 1 d . . . . .
C43 C 0.84823(13) 0.27758(12) 0.49456(9) 0.0215(5) Uani 1 1 d . . . . .
H43 H 0.848322 0.233052 0.501534 0.026 Uiso 1 1 calc R U . . .
C16 C 0.65954(14) 0.09414(12) 0.49595(9) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.74412(16) 0.15761(15) 0.83969(10) 0.0427(6) Uani 1 1 d . . . . .
C2 C 0.71562(15) 0.45899(12) 0.63594(10) 0.0252(5) Uani 1 1 d . . . . .
C36 C 0.56097(14) 0.34294(12) 0.48824(9) 0.0218(5) Uani 1 1 d . . . . .
C21 C 0.60561(15) 0.04451(13) 0.49239(11) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.551433 0.053134 0.495821 0.036 Uiso 1 1 calc R U . . .
C22 C 0.52738(15) 0.15355(13) 0.64408(10) 0.0270(5) Uani 1 1 d . . . . .
C37 C 0.53578(15) 0.39983(13) 0.45935(10) 0.0282(5) Uani 1 1 d . . . . .
C7 C 0.68283(16) 0.48854(13) 0.67653(10) 0.0298(6) Uani 1 1 d . . . . .
H7 H 0.642672 0.467663 0.694298 0.036 Uiso 1 1 calc R U . . .
C8 C 0.77174(14) 0.23751(12) 0.63412(10) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.77406(17) 0.48974(15) 0.60998(11) 0.0338(6) Uani 1 1 d . . . . .
H3 H 0.796464 0.469878 0.582237 0.041 Uiso 1 1 calc R U . . .
C9 C 0.84354(16) 0.21301(13) 0.65848(11) 0.0295(6) Uani 1 1 d . . . . .
C17 C 0.73848(15) 0.08071(13) 0.49168(11) 0.0292(6) Uani 1 1 d . . . . .
H17 H 0.775719 0.114195 0.494519 0.035 Uiso 1 1 calc R U . . .
C42 C 0.58936(16) 0.43152(14) 0.43001(12) 0.0353(6) Uani 1 1 d . . . . .
H42 H 0.641860 0.416975 0.428603 0.042 Uiso 1 1 calc R U . . .
C30 C 0.36586(17) 0.34569(14) 0.65514(10) 0.0326(6) Uani 1 1 d . . . . .
C20 C 0.63111(18) -0.01796(14) 0.48377(12) 0.0365(7) Uani 1 1 d . . . . .
H20 H 0.594292 -0.051756 0.480869 0.044 Uiso 1 1 calc R U . . .
N1 N 0.47816(18) 0.33974(17) 0.86630(11) 0.0533(8) Uani 1 1 d . . . . .
C18 C 0.76325(17) 0.01854(14) 0.48326(12) 0.0369(7) Uani 1 1 d . . . . .
H18 H 0.817413 0.009672 0.480078 0.044 Uiso 1 1 calc R U . . .
C19 C 0.70983(18) -0.03044(14) 0.47949(11) 0.0350(6) Uani 1 1 d . . . . .
H19 H 0.727281 -0.072971 0.473929 0.042 Uiso 1 1 calc R U . . .
C5 C 0.76759(19) 0.57855(15) 0.66551(12) 0.0408(7) Uani 1 1 d . . . . .
H5 H 0.786122 0.619147 0.675931 0.049 Uiso 1 1 calc R U . . .
C4 C 0.79964(19) 0.54980(16) 0.62482(12) 0.0408(7) Uani 1 1 d . . . . .
H4 H 0.839285 0.571191 0.606949 0.049 Uiso 1 1 calc R U . . .
C38 C 0.45918(17) 0.42161(15) 0.46156(12) 0.0367(7) Uani 1 1 d . . . . .
H38 H 0.422094 0.399935 0.481260 0.044 Uiso 1 1 calc R U . . .
C23 C 0.50975(17) 0.09033(14) 0.66664(12) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.70888(19) 0.54838(14) 0.69091(12) 0.0382(7) Uani 1 1 d . . . . .
H6 H 0.686168 0.568679 0.718376 0.046 Uiso 1 1 calc R U . . .
C41 C 0.56669(19) 0.48441(16) 0.40266(15) 0.0472(9) Uani 1 1 d . . . . .
H41 H 0.603238 0.505397 0.382155 0.057 Uiso 1 1 calc R U . . .
C31 C 0.30473(18) 0.36251(18) 0.62512(12) 0.0442(8) Uani 1 1 d . . . . .
H31 H 0.308122 0.354845 0.591163 0.053 Uiso 1 1 calc R U . . .
C14 C 0.85093(18) 0.21746(17) 0.70830(12) 0.0396(7) Uani 1 1 d . . . . .
H14 H 0.809855 0.235357 0.727102 0.047 Uiso 1 1 calc R U . . .
C10 C 0.90266(18) 0.18602(17) 0.63147(13) 0.0441(8) Uani 1 1 d . . . . .
H10 H 0.897620 0.182214 0.597210 0.053 Uiso 1 1 calc R U . . .
C39 C 0.43700(19) 0.47468(18) 0.43515(15) 0.0506(9) Uani 1 1 d . . . . .
H39 H 0.384802 0.489838 0.437183 0.061 Uiso 1 1 calc R U . . .
C40 C 0.4905(2) 0.50617(17) 0.40558(16) 0.0524(9) Uani 1 1 d . . . . .
H40 H 0.474724 0.542595 0.387391 0.063 Uiso 1 1 calc R U . . .
C28 C 0.5466(2) 0.07284(16) 0.70959(13) 0.0434(7) Uani 1 1 d . . . . .
H28 H 0.585646 0.099841 0.723066 0.052 Uiso 1 1 calc R U . . .
C47 C 0.70972(19) 0.20095(19) 0.81113(12) 0.0452(8) Uani 1 1 d . . . . .
H47 H 0.713115 0.244650 0.820405 0.054 Uiso 1 1 calc R U . . .
C48 C 0.7848(2) 0.1769(2) 0.88345(15) 0.0582(10) Uani 1 1 d . . . . .
H48A H 0.839821 0.164536 0.881085 0.087 Uiso 1 1 calc R U . . .
H48B H 0.761015 0.155898 0.911634 0.087 Uiso 1 1 calc R U . . .
H48C H 0.780975 0.223471 0.887245 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9184(2) 0.1958(2) 0.73098(14) 0.0510(9) Uani 1 1 d . . . . .
H13 H 0.923628 0.198790 0.765270 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9773(2) 0.1701(2) 0.70373(15) 0.0544(10) Uani 1 1 d . . . . .
H12 H 1.023944 0.156082 0.719137 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9697(2) 0.1644(2) 0.65460(15) 0.0570(10) Uani 1 1 d . . . . .
H11 H 1.010462 0.145530 0.636094 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4572(2) 0.04972(16) 0.64531(15) 0.0484(8) Uani 1 1 d . . . . .
H24 H 0.433493 0.060368 0.615157 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3605(2) 0.3560(2) 0.70445(13) 0.0629(12) Uani 1 1 d . . . . .
H35 H 0.402650 0.344852 0.725196 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4389(3) -0.0083(2) 0.66903(19) 0.0647(11) Uani 1 1 d . . . . .
H25 H 0.403615 -0.037679 0.654510 0.078 Uiso 1 1 calc R U . . .
C26 C 0.4723(3) -0.02201(19) 0.71310(18) 0.0622(11) Uani 1 1 d . . . . .
H26 H 0.456565 -0.059429 0.730080 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5270(3) 0.01650(18) 0.73288(16) 0.0569(10) Uani 1 1 d . . . . .
H27 H 0.551801 0.004980 0.762500 0.068 Uiso 1 1 calc R U . . .
C49 C 0.7428(3) 0.0900(2) 0.82700(15) 0.0608(10) Uani 1 1 d . . . . .
H49A H 0.705176 0.082901 0.800730 0.091 Uiso 1 1 calc R U . . .
H49B H 0.727521 0.064794 0.855494 0.091 Uiso 1 1 calc R U . . .
H49C H 0.794913 0.076700 0.816241 0.091 Uiso 1 1 calc R U . . .
C32 C 0.2381(3) 0.3907(3) 0.64456(15) 0.0809(17) Uani 1 1 d . . . . .
H32 H 0.196275 0.403161 0.623916 0.097 Uiso 1 1 calc R U . . .
C44 C 0.5156(3) 0.3204(2) 0.82782(16) 0.0640(11) Uani 1 1 d . . . . .
H44 H 0.560311 0.294764 0.834054 0.077 Uiso 1 1 calc R U . . .
C34 C 0.2937(3) 0.3826(3) 0.72350(15) 0.108(3) Uani 1 1 d . . . . .
H34 H 0.289478 0.388555 0.757616 0.129 Uiso 1 1 calc R U . . .
C45 C 0.4059(3) 0.3774(3) 0.8570(2) 0.0962(19) Uani 1 1 d . . . . .
H45A H 0.416840 0.422990 0.861626 0.144 Uiso 1 1 calc R U . . .
H45B H 0.365015 0.363884 0.879716 0.144 Uiso 1 1 calc R U . . .
H45C H 0.388355 0.369962 0.823598 0.144 Uiso 1 1 calc R U . . .
C33 C 0.2332(3) 0.4005(4) 0.69404(16) 0.113(3) Uani 1 1 d . . . . .
H33 H 0.187839 0.419575 0.707634 0.136 Uiso 1 1 calc R U . . .
C46 C 0.4870(8) 0.3279(5) 0.9142(2) 0.221(7) Uani 1 1 d . . . . .
H46A H 0.451546 0.293447 0.923993 0.332 Uiso 1 1 calc R U . . .
H46B H 0.474898 0.366703 0.932745 0.332 Uiso 1 1 calc R U . . .
H46C H 0.541046 0.315009 0.920649 0.332 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 O1 1.9125(16) . ?
Fe1 O6 2.0296(17) . ?
Fe1 O13 2.0105(17) . ?
Fe1 O15 2.0476(17) . ?
Fe1 O3 2.0432(17) . ?
Fe1 O5 2.0266(18) . ?
Fe3 O1 1.9088(16) . ?
Fe3 O11 2.0312(17) . ?
Fe3 O16 2.0515(17) 4_456 ?
Fe3 O7 2.0089(18) . ?
Fe3 O12 2.0236(18) . ?
Fe3 O9 2.0337(19) . ?
Fe2 O1 1.9143(17) . ?
Fe2 O10 2.0092(18) . ?
Fe2 O2 1.9908(19) . ?
Fe2 O8 2.0085(19) . ?
Fe2 O4 2.0000(18) . ?
Fe2 O14 2.052(2) . ?
O6 C15 1.263(3) . ?
O11 C29 1.250(3) . ?
O13 C36 1.262(3) . ?
O16 Fe3 2.0515(17) 4_556 ?
O16 C43 1.249(3) . ?
O15 C43 1.254(3) . ?
O3 C1 1.261(3) . ?
O10 C29 1.264(3) . ?
O7 C15 1.259(3) . ?
O12 C36 1.265(3) . ?
O2 C1 1.262(3) . ?
O5 C8 1.256(3) . ?
O9 C22 1.261(3) . ?
O8 C22 1.252(3) . ?
O4 C8 1.259(3) . ?
O14 H14A 0.8714 . ?
O14 H14B 0.8710 . ?
O18 C47 1.218(4) . ?
C29 C30 1.495(3) . ?
C15 C16 1.496(3) . ?
C1 C2 1.495(3) . ?
O17 C44 1.188(5) . ?
C43 H43 0.9500 . ?
C16 C21 1.392(4) . ?
C16 C17 1.386(3) . ?
N2 C47 1.336(4) . ?
N2 C48 1.449(4) . ?
N2 C49 1.456(5) . ?
C2 C7 1.394(4) . ?
C2 C3 1.387(4) . ?
C36 C37 1.494(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(4) . ?
C22 C23 1.491(4) . ?
C37 C42 1.390(4) . ?
C37 C38 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(4) . ?
C8 C9 1.491(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C9 C14 1.380(4) . ?
C9 C10 1.377(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(4) . ?
C30 C31 1.379(4) . ?
C30 C35 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(4) . ?
N1 C44 1.303(5) . ?
N1 C45 1.488(6) . ?
N1 C46 1.350(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.384(5) . ?
C5 C6 1.377(5) . ?
C4 H4 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.379(4) . ?
C23 C28 1.389(5) . ?
C23 C24 1.369(5) . ?
C6 H6 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.385(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.382(5) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.367(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.364(6) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.412(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.350(6) . ?
C27 H27 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C44 H44 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.368(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O6 92.85(7) . . ?
O1 Fe1 O13 93.34(7) . . ?
O1 Fe1 O15 178.23(7) . . ?
O1 Fe1 O3 94.09(7) . . ?
O1 Fe1 O5 96.76(7) . . ?
O6 Fe1 O15 87.69(7) . . ?
O6 Fe1 O3 171.77(7) . . ?
O13 Fe1 O6 93.80(7) . . ?
O13 Fe1 O15 84.94(7) . . ?
O13 Fe1 O3 90.21(7) . . ?
O13 Fe1 O5 169.90(7) . . ?
O3 Fe1 O15 85.51(7) . . ?
O5 Fe1 O6 85.49(7) . . ?
O5 Fe1 O15 84.97(7) . . ?
O5 Fe1 O3 89.30(7) . . ?
O1 Fe3 O11 96.45(7) . . ?
O1 Fe3 O16 176.33(7) . 4_456 ?
O1 Fe3 O7 92.72(7) . . ?
O1 Fe3 O12 93.23(7) . . ?
O1 Fe3 O9 93.63(7) . . ?
O11 Fe3 O16 86.13(7) . 4_456 ?
O11 Fe3 O9 89.94(8) . . ?
O7 Fe3 O11 170.55(7) . . ?
O7 Fe3 O16 84.61(7) . 4_456 ?
O7 Fe3 O12 96.16(8) . . ?
O7 Fe3 O9 87.18(8) . . ?
O12 Fe3 O11 85.65(8) . . ?
O12 Fe3 O16 89.55(7) . 4_456 ?
O12 Fe3 O9 172.22(7) . . ?
O9 Fe3 O16 83.75(7) . 4_456 ?
O1 Fe2 O10 97.94(7) . . ?
O1 Fe2 O2 92.57(7) . . ?
O1 Fe2 O8 91.92(8) . . ?
O1 Fe2 O4 97.37(7) . . ?
O1 Fe2 O14 177.65(8) . . ?
O10 Fe2 O14 83.94(8) . . ?
O2 Fe2 O10 88.79(8) . . ?
O2 Fe2 O8 175.44(8) . . ?
O2 Fe2 O4 90.21(8) . . ?
O2 Fe2 O14 88.86(8) . . ?
O8 Fe2 O10 91.37(8) . . ?
O8 Fe2 O14 86.62(8) . . ?
O4 Fe2 O10 164.69(8) . . ?
O4 Fe2 O8 88.43(8) . . ?
O4 Fe2 O14 80.76(8) . . ?
Fe1 O1 Fe2 118.46(8) . . ?
Fe3 O1 Fe1 122.88(9) . . ?
Fe3 O1 Fe2 118.66(8) . . ?
C15 O6 Fe1 130.73(16) . . ?
C29 O11 Fe3 127.70(16) . . ?
C36 O13 Fe1 131.90(17) . . ?
C43 O16 Fe3 133.70(17) . 4_556 ?
C43 O15 Fe1 131.31(17) . . ?
C1 O3 Fe1 133.36(16) . . ?
C29 O10 Fe2 133.67(17) . . ?
C15 O7 Fe3 131.17(16) . . ?
C36 O12 Fe3 131.83(16) . . ?
C1 O2 Fe2 126.79(16) . . ?
C8 O5 Fe1 126.83(16) . . ?
C22 O9 Fe3 132.86(17) . . ?
C22 O8 Fe2 127.61(18) . . ?
C8 O4 Fe2 134.95(17) . . ?
Fe2 O14 H14A 109.4 . . ?
Fe2 O14 H14B 109.3 . . ?
H14A O14 H14B 104.4 . . ?
O11 C29 O10 125.3(2) . . ?
O11 C29 C30 117.9(2) . . ?
O10 C29 C30 116.8(2) . . ?
O6 C15 C16 117.5(2) . . ?
O7 C15 O6 125.6(2) . . ?
O7 C15 C16 116.9(2) . . ?
O3 C1 O2 125.3(2) . . ?
O3 C1 C2 118.7(2) . . ?
O2 C1 C2 116.0(2) . . ?
O16 C43 O15 123.6(2) . . ?
O16 C43 H43 118.2 . . ?
O15 C43 H43 118.2 . . ?
C21 C16 C15 120.8(2) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 C21 119.4(2) . . ?
C47 N2 C48 120.8(3) . . ?
C47 N2 C49 120.7(3) . . ?
C48 N2 C49 118.5(3) . . ?
C7 C2 C1 119.3(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C7 119.9(2) . . ?
O13 C36 O12 125.8(2) . . ?
O13 C36 C37 116.5(2) . . ?
O12 C36 C37 117.6(2) . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
O9 C22 C23 118.2(3) . . ?
O8 C22 O9 125.5(3) . . ?
O8 C22 C23 116.4(3) . . ?
C42 C37 C36 119.8(2) . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 C42 119.5(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
O5 C8 O4 124.9(2) . . ?
O5 C8 C9 118.6(2) . . ?
O4 C8 C9 116.5(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C14 C9 C8 119.9(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 C14 119.8(3) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C37 C42 H42 119.7 . . ?
C37 C42 C41 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C31 C30 C29 119.5(3) . . ?
C35 C30 C29 120.5(3) . . ?
C35 C30 C31 120.0(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C44 N1 C45 115.7(4) . . ?
C44 N1 C46 133.0(7) . . ?
C46 N1 C45 111.0(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C28 C23 C22 119.7(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 C28 120.0(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C42 C41 H41 120.3 . . ?
C40 C41 C42 119.5(3) . . ?
C40 C41 H41 120.3 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C9 C14 H14 120.0 . . ?
C9 C14 C13 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(4) . . ?
C27 C28 H28 119.7 . . ?
O18 C47 N2 124.4(4) . . ?
O18 C47 H47 117.8 . . ?
N2 C47 H47 117.8 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(4) . . ?
C25 C24 H24 120.7 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H26 119.3 . . ?
C28 C27 H27 120.3 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.3 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
O17 C44 N1 129.7(5) . . ?
O17 C44 H44 115.1 . . ?
N1 C44 H44 115.1 . . ?
C35 C34 H34 119.5 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O6 C15 O7 30.0(4) . . . . ?
Fe1 O6 C15 C16 -149.74(17) . . . . ?
Fe1 O13 C36 O12 -18.1(4) . . . . ?
Fe1 O13 C36 C37 162.18(18) . . . . ?
Fe1 O15 C43 O16 -168.70(17) . . . . ?
Fe1 O3 C1 O2 7.0(4) . . . . ?
Fe1 O3 C1 C2 -173.45(16) . . . . ?
Fe1 O5 C8 O4 14.6(4) . . . . ?
Fe1 O5 C8 C9 -164.57(18) . . . . ?
Fe3 O11 C29 O10 14.4(4) . . . . ?
Fe3 O11 C29 C30 -164.15(18) . . . . ?
Fe3 O16 C43 O15 -170.45(17) 4_556 . . . ?
Fe3 O7 C15 O6 -23.3(4) . . . . ?
Fe3 O7 C15 C16 156.52(18) . . . . ?
Fe3 O12 C36 O13 20.4(4) . . . . ?
Fe3 O12 C36 C37 -159.93(18) . . . . ?
Fe3 O9 C22 O8 19.2(4) . . . . ?
Fe3 O9 C22 C23 -162.12(19) . . . . ?
Fe2 O10 C29 O11 13.6(4) . . . . ?
Fe2 O10 C29 C30 -167.89(19) . . . . ?
Fe2 O2 C1 O3 22.4(4) . . . . ?
Fe2 O2 C1 C2 -157.13(17) . . . . ?
Fe2 O8 C22 O9 10.8(4) . . . . ?
Fe2 O8 C22 C23 -167.89(18) . . . . ?
Fe2 O4 C8 O5 14.4(4) . . . . ?
Fe2 O4 C8 C9 -166.45(19) . . . . ?
O6 C15 C16 C21 -175.8(2) . . . . ?
O6 C15 C16 C17 8.3(4) . . . . ?
O11 C29 C30 C31 -7.0(4) . . . . ?
O11 C29 C30 C35 170.8(3) . . . . ?
O13 C36 C37 C42 21.9(4) . . . . ?
O13 C36 C37 C38 -157.9(3) . . . . ?
O3 C1 C2 C7 -179.1(2) . . . . ?
O3 C1 C2 C3 1.5(4) . . . . ?
O10 C29 C30 C31 174.4(3) . . . . ?
O10 C29 C30 C35 -7.9(5) . . . . ?
O7 C15 C16 C21 4.4(4) . . . . ?
O7 C15 C16 C17 -171.5(2) . . . . ?
O12 C36 C37 C42 -157.8(3) . . . . ?
O12 C36 C37 C38 22.3(4) . . . . ?
O2 C1 C2 C7 0.4(4) . . . . ?
O2 C1 C2 C3 -179.0(2) . . . . ?
O5 C8 C9 C14 173.8(3) . . . . ?
O5 C8 C9 C10 -6.1(4) . . . . ?
O9 C22 C23 C28 -174.7(3) . . . . ?
O9 C22 C23 C24 5.0(4) . . . . ?
O8 C22 C23 C28 4.1(4) . . . . ?
O8 C22 C23 C24 -176.2(3) . . . . ?
O4 C8 C9 C14 -5.5(4) . . . . ?
O4 C8 C9 C10 174.6(3) . . . . ?
C29 C30 C31 C32 178.6(4) . . . . ?
C29 C30 C35 C34 -177.1(5) . . . . ?
C15 C16 C21 C20 -177.0(3) . . . . ?
C15 C16 C17 C18 176.9(3) . . . . ?
C1 C2 C7 C6 -179.6(3) . . . . ?
C1 C2 C3 C4 179.6(3) . . . . ?
C16 C21 C20 C19 0.9(5) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C2 C7 C6 C5 -0.6(5) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C36 C37 C42 C41 179.6(3) . . . . ?
C36 C37 C38 C39 179.2(3) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C21 C20 C19 C18 -0.6(5) . . . . ?
C22 C23 C28 C27 175.4(3) . . . . ?
C22 C23 C24 C25 -176.7(3) . . . . ?
C37 C42 C41 C40 1.3(5) . . . . ?
C37 C38 C39 C40 1.0(6) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C8 C9 C14 C13 -178.8(3) . . . . ?
C8 C9 C10 C11 178.9(3) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C9 C14 C13 C12 0.0(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C17 C16 C21 C20 -1.1(4) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C42 C37 C38 C39 -0.7(5) . . . . ?
C42 C41 C40 C39 -0.9(6) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C30 C35 C34 C33 -1.7(10) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C38 C37 C42 C41 -0.5(5) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C23 C28 C27 C26 0.9(6) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C6 C5 C4 C3 -1.5(5) . . . . ?
C31 C30 C35 C34 0.6(7) . . . . ?
C31 C32 C33 C34 0.2(11) . . . . ?
C14 C9 C10 C11 -1.0(5) . . . . ?
C14 C13 C12 C11 -1.3(6) . . . . ?
C10 C9 C14 C13 1.1(5) . . . . ?
C28 C23 C24 C25 3.0(5) . . . . ?
C48 N2 C47 O18 -179.6(3) . . . . ?
C13 C12 C11 C10 1.5(7) . . . . ?
C24 C23 C28 C27 -4.3(5) . . . . ?
C24 C25 C26 C27 -5.1(7) . . . . ?
C35 C30 C31 C32 0.9(6) . . . . ?
C35 C34 C33 C32 1.3(12) . . . . ?
C25 C26 C27 C28 3.8(7) . . . . ?
C49 N2 C47 O18 1.5(5) . . . . ?
C45 N1 C44 O17 2.7(7) . . . . ?
C46 N1 C44 O17 175.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
