# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2044228'
loop_
_audit_author_name
_audit_author_address
'Hua Wu'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Fe N10 O7'
_chemical_formula_weight         955.74

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.932
_cell_length_b                   15.867
_cell_length_c                   22.885
_cell_angle_alpha                90
_cell_angle_beta                 90.39
_cell_angle_gamma                90
_cell_volume                     9053.0
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33071
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.898
_diffrn_reflns_theta_max         30.005
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             11071
_reflns_number_gt                7570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0873P)²+3.0896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11071
_refine_ls_number_parameters     628
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.78769(2) 0.12256(2) 0.18833(2) 0.03926(10) Uani 1 1 d . . . . .
C1 C 0.42360(12) -0.38526(14) -0.21391(12) 0.0595(6) Uani 1 1 d . . . . .
C2 C 0.44197(11) -0.30502(14) -0.18727(12) 0.0591(6) Uani 1 1 d . . . . .
C3 C 0.48621(12) -0.30059(15) -0.15213(14) 0.0725(8) Uani 1 1 d . . . . .
H3 H 0.505512 -0.349235 -0.143526 0.087 Uiso 1 1 calc R U . . .
C4 C 0.41379(13) -0.23243(17) -0.19909(16) 0.0847(11) Uani 1 1 d . . . . .
H4 H 0.383437 -0.234875 -0.222883 0.102 Uiso 1 1 calc R U . . .
C5 C 0.42979(13) -0.15661(17) -0.17634(17) 0.0860(11) Uani 1 1 d . . . . .
H5 H 0.410134 -0.108073 -0.184258 0.103 Uiso 1 1 calc R U . . .
C6 C 0.50243(11) -0.22458(15) -0.12935(13) 0.0681(8) Uani 1 1 d . . . . .
H6 H 0.532522 -0.222396 -0.105157 0.082 Uiso 1 1 calc R U . . .
C7 C 0.47512(10) -0.15248(14) -0.14166(12) 0.0579(6) Uani 1 1 d . . . . .
C8 C 0.49331(10) -0.06953(14) -0.11940(11) 0.0549(6) Uani 1 1 d . . . . .
C9 C 0.48830(9) 0.07191(14) -0.12269(11) 0.0509(5) Uani 1 1 d . . . . .
C10 C 0.54711(9) 0.00907(13) -0.06272(10) 0.0489(5) Uani 1 1 d . . . . .
C11 C 0.46417(9) 0.14755(14) -0.14872(11) 0.0498(5) Uani 1 1 d . . . . .
C12 C 0.41247(10) 0.14269(15) -0.17005(13) 0.0622(7) Uani 1 1 d . . . . .
H11 H 0.393093 0.092900 -0.166480 0.075 Uiso 1 1 calc R U . . .
C13 C 0.38967(9) 0.21159(15) -0.19659(12) 0.0571(6) Uani 1 1 d . . . . .
H12 H 0.354264 0.208726 -0.209489 0.069 Uiso 1 1 calc R U . . .
C14 C 0.41809(8) 0.28447(13) -0.20441(9) 0.0429(4) Uani 1 1 d . . . . .
C15 C 0.39392(9) 0.35547(12) -0.23833(9) 0.0439(5) Uani 1 1 d . . . . .
C16 C 0.46970(9) 0.28983(13) -0.18312(10) 0.0475(5) Uani 1 1 d . . . . .
H14 H 0.489250 0.339227 -0.187959 0.057 Uiso 1 1 calc R U . . .
C17 C 0.49238(9) 0.22218(14) -0.15469(11) 0.0510(5) Uani 1 1 d . . . . .
H15 H 0.526911 0.226583 -0.139367 0.061 Uiso 1 1 calc R U . . .
C18 C 0.58843(9) 0.01362(13) -0.01664(10) 0.0479(5) Uani 1 1 d . . . . .
C19 C 0.61090(10) -0.05936(14) 0.00525(12) 0.0570(6) Uani 1 1 d . . . . .
H18 H 0.599647 -0.111380 -0.008995 0.068 Uiso 1 1 calc R U . . .
C20 C 0.64956(10) -0.05567(14) 0.04772(11) 0.0560(6) Uani 1 1 d . . . . .
H19 H 0.664562 -0.105286 0.062017 0.067 Uiso 1 1 calc R U . . .
C21 C 0.66663(8) 0.02080(14) 0.06968(9) 0.0431(4) Uani 1 1 d . . . . .
C22 C 0.60565(10) 0.09088(14) 0.00504(11) 0.0544(6) Uani 1 1 d . . . . .
H23 H 0.590943 0.140580 -0.009474 0.065 Uiso 1 1 calc R U . . .
C23 C 0.64437(9) 0.09377(14) 0.04788(11) 0.0517(5) Uani 1 1 d . . . . .
H22 H 0.655705 0.145621 0.062342 0.062 Uiso 1 1 calc R U . . .
C24 C 0.70980(8) 0.02205(15) 0.11564(10) 0.0490(5) Uani 1 1 d . . . . .
C26 C 0.89160(9) 0.09826(15) 0.11514(10) 0.0498(5) Uani 1 1 d . . . . .
H45 H 0.910276 0.076716 0.147130 0.060 Uiso 1 1 calc R U . . .
C27 C 0.82943(11) 0.1436(2) 0.06003(12) 0.0722(8) Uani 1 1 d . . . . .
H46 H 0.795564 0.159241 0.046659 0.087 Uiso 1 1 calc R U . . .
C28 C 0.87412(11) 0.1473(2) 0.02873(12) 0.0751(8) Uani 1 1 d . . . . .
H24 H 0.877450 0.166480 -0.009482 0.090 Uiso 1 1 calc R U . . .
C29 C 0.96942(9) 0.11515(16) 0.05212(10) 0.0497(5) Uani 1 1 d . . . . .
C30 C 0.99950(10) 0.04767(15) 0.06900(11) 0.0529(5) Uani 1 1 d . . . . .
H26 H 0.983193 0.002045 0.087187 0.064 Uiso 1 1 calc R U . . .
C31 C 1.05321(9) 0.04666(15) 0.05942(11) 0.0521(5) Uani 1 1 d . . . . .
H27 H 1.073444 0.000027 0.070534 0.063 Uiso 1 1 calc R U . . .
C32 C 1.07789(9) 0.11484(14) 0.03315(10) 0.0468(5) Uani 1 1 d . . . . .
C33 C 1.04682(10) 0.18253(17) 0.01648(12) 0.0607(6) Uani 1 1 d . . . . .
H29 H 1.062877 0.228821 -0.001167 0.073 Uiso 1 1 calc R U . . .
C34 C 0.99292(10) 0.18261(17) 0.02547(12) 0.0604(6) Uani 1 1 d . . . . .
H30 H 0.972210 0.228308 0.013551 0.073 Uiso 1 1 calc R U . . .
C35 C 1.16444(11) 0.04784(19) 0.11041(11) 0.0632(7) Uani 1 1 d . . . . .
H31 H 1.138600 0.076459 0.131794 0.076 Uiso 1 1 calc R U . . .
C36 C 1.19695(11) -0.00958(19) 0.13792(11) 0.0648(7) Uani 1 1 d . . . . .
H32 H 1.192969 -0.020239 0.177619 0.078 Uiso 1 1 calc R U . . .
C37 C 1.23516(9) -0.05098(15) 0.10674(11) 0.0529(5) Uani 1 1 d . . . . .
C38 C 1.24352(10) -0.03014(17) 0.04988(11) 0.0591(6) Uani 1 1 d . . . . .
H34 H 1.271641 -0.054740 0.029546 0.071 Uiso 1 1 calc R U . . .
C39 C 1.16944(9) 0.06382(14) 0.05157(10) 0.0456(5) Uani 1 1 d . . . . .
C40 C 1.21067(10) 0.02701(16) 0.02240(11) 0.0562(6) Uani 1 1 d . . . . .
H35 H 1.216624 0.040738 -0.016527 0.067 Uiso 1 1 calc R U . . .
C41 C 1.24812(10) -0.19087(16) 0.15265(12) 0.0575(6) Uani 1 1 d . . . . .
H50 H 1.211921 -0.204630 0.154672 0.069 Uiso 1 1 calc R U . . .
C42 C 1.33196(10) -0.19606(17) 0.15888(14) 0.0662(7) Uani 1 1 d . . . . .
H51 H 1.366445 -0.215364 0.166936 0.079 Uiso 1 1 calc R U . . .
C43 C 1.32047(11) -0.12068(17) 0.13630(15) 0.0667(7) Uani 1 1 d . . . . .
H37 H 1.344816 -0.079364 0.125205 0.080 Uiso 1 1 calc R U . . .
C44 C 1.15055(8) 0.16464(14) -0.02598(10) 0.0461(5) Uani 1 1 d . . . . .
C45 C 1.18099(11) 0.23439(17) -0.01698(11) 0.0621(6) Uani 1 1 d . . . . .
H38 H 1.192377 0.248168 0.020604 0.075 Uiso 1 1 calc R U . . .
C46 C 1.19495(11) 0.28449(17) -0.06310(12) 0.0642(7) Uani 1 1 d . . . . .
H41 H 1.215750 0.332390 -0.057022 0.077 Uiso 1 1 calc R U . . .
C47 C 1.17821(9) 0.26374(14) -0.11777(10) 0.0471(5) Uani 1 1 d . . . . .
C48 C 1.14874(12) 0.19277(17) -0.12742(11) 0.0631(7) Uani 1 1 d . . . . .
H42 H 1.138038 0.178512 -0.165157 0.076 Uiso 1 1 calc R U . . .
C49 C 1.13494(12) 0.14248(17) -0.08122(11) 0.0627(7) Uani 1 1 d . . . . .
H40 H 1.115102 0.093622 -0.087430 0.075 Uiso 1 1 calc R U . . .
C50 C 1.22923(10) 0.30564(17) -0.20431(11) 0.0577(6) Uani 1 1 d . . . . .
H49 H 1.252505 0.259836 -0.203984 0.069 Uiso 1 1 calc R U . . .
C51 C 1.16557(13) 0.38956(18) -0.18147(15) 0.0722(8) Uani 1 1 d . . . . .
H44 H 1.136382 0.414041 -0.162914 0.087 Uiso 1 1 calc R U . . .
C52 C 1.19039(11) 0.41849(17) -0.22874(13) 0.0659(7) Uani 1 1 d . . . . .
H48 H 1.181427 0.467567 -0.248765 0.079 Uiso 1 1 calc R U . . .
N1 N 0.53235(8) -0.06794(12) -0.07992(9) 0.0564(5) Uani 1 1 d . . . . .
N2 N 0.46934(8) -0.00156(12) -0.14100(10) 0.0594(5) Uani 1 1 d . . . . .
N3 N 0.52759(8) 0.08131(12) -0.08363(9) 0.0531(5) Uani 1 1 d . . . . .
N4 N 0.84049(8) 0.11348(14) 0.11448(9) 0.0538(5) Uani 1 1 d . . . . .
N5 N 0.91397(8) 0.11751(14) 0.06397(9) 0.0533(5) Uani 1 1 d . . . . .
N6 N 1.13293(8) 0.11674(13) 0.02276(9) 0.0536(5) Uani 1 1 d . . . . .
N7 N 1.26630(8) -0.11624(13) 0.13274(10) 0.0552(5) Uani 1 1 d . . . . .
N8 N 1.28607(8) -0.24116(13) 0.16861(9) 0.0539(5) Uani 1 1 d . . . . .
N9 N 1.19107(8) 0.31748(13) -0.16561(9) 0.0514(4) Uani 1 1 d . . . . .
N10 N 1.23049(8) 0.36570(12) -0.24307(8) 0.0497(4) Uani 1 1 d . . . . .
O1 O 0.72555(6) 0.09354(10) 0.13170(7) 0.0499(4) Uani 1 1 d . . . . .
O2 O 0.72673(10) -0.04612(13) 0.13299(12) 0.1011(9) Uani 1 1 d . . . . .
O3 O 0.45142(9) -0.45061(11) -0.19785(10) 0.0729(6) Uani 1 1 d D . . . .
O4 O 0.38617(10) -0.38832(12) -0.24687(12) 0.0924(8) Uani 1 1 d . . . . .
O5 O 0.42157(8) 0.41741(10) -0.25073(8) 0.0650(5) Uani 1 1 d . . . . .
O6 O 0.34663(7) 0.34540(11) -0.25367(8) 0.0604(4) Uani 1 1 d . . . . .
O8 O 0.79812(7) -0.01005(11) 0.21194(8) 0.0598(4) Uani 1 1 d D . . . .
H3WA H 0.4417(13) -0.4943(14) -0.2168(14) 0.090 Uiso 1 1 d D U . . .
H8WA H 0.8287(7) -0.032(2) 0.2094(16) 0.090 Uiso 1 1 d D 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 O6 2.0379(15) 8_556 ?
Fe1 O1 2.0650(14) . ?
Fe1 N10 2.1362(19) 8_456 ?
Fe1 N4 2.154(2) . ?
Fe1 O8 2.1875(18) . ?
Fe1 N8 2.209(2) 3_455 ?
C1 O4 1.197(3) . ?
C1 O3 1.299(3) . ?
C1 C2 1.483(3) . ?
C2 C3 1.362(3) . ?
C2 C4 1.375(4) . ?
C3 C6 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C7 1.378(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.481(3) . ?
C8 N1 1.324(3) . ?
C8 N2 1.327(3) . ?
C9 N2 1.325(3) . ?
C9 N3 1.330(3) . ?
C9 C11 1.467(3) . ?
C10 N3 1.333(3) . ?
C10 N1 1.335(3) . ?
C10 C18 1.471(3) . ?
C11 C12 1.377(3) . ?
C11 C17 1.384(3) . ?
C12 C13 1.372(3) . ?
C12 H11 0.9300 . ?
C13 C14 1.369(3) . ?
C13 H12 0.9300 . ?
C14 C16 1.375(3) . ?
C14 C15 1.493(3) . ?
C15 O5 1.235(3) . ?
C15 O6 1.238(3) . ?
C16 C17 1.375(3) . ?
C16 H14 0.9300 . ?
C17 H15 0.9300 . ?
C18 C19 1.379(3) . ?
C18 C22 1.389(3) . ?
C19 C20 1.366(3) . ?
C19 H18 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H19 0.9300 . ?
C21 C23 1.376(3) . ?
C21 C24 1.500(3) . ?
C22 C23 1.372(3) . ?
C22 H23 0.9300 . ?
C23 H22 0.9300 . ?
C24 O2 1.226(3) . ?
C24 O1 1.254(3) . ?
C26 N4 1.297(3) . ?
C26 N5 1.336(3) . ?
C26 H45 0.9300 . ?
C27 C28 1.330(4) . ?
C27 N4 1.361(4) . ?
C27 H46 0.9300 . ?
C28 N5 1.360(3) . ?
C28 H24 0.9300 . ?
C29 C30 1.362(3) . ?
C29 C34 1.366(3) . ?
C29 N5 1.411(3) . ?
C30 C31 1.358(3) . ?
C30 H26 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H27 0.9300 . ?
C32 C33 1.377(3) . ?
C32 N6 1.395(3) . ?
C33 C34 1.361(3) . ?
C33 H29 0.9300 . ?
C34 H30 0.9300 . ?
C35 C36 1.370(3) . ?
C35 C39 1.377(3) . ?
C35 H31 0.9300 . ?
C36 C37 1.363(4) . ?
C36 H32 0.9300 . ?
C37 C38 1.360(3) . ?
C37 N7 1.422(3) . ?
C38 C40 1.372(3) . ?
C38 H34 0.9300 . ?
C39 C40 1.361(3) . ?
C39 N6 1.400(3) . ?
C40 H35 0.9300 . ?
C41 N8 1.289(3) . ?
C41 N7 1.348(3) . ?
C41 H50 0.9300 . ?
C42 C43 1.333(4) . ?
C42 N8 1.369(3) . ?
C42 H51 0.9300 . ?
C43 N7 1.354(3) . ?
C43 H37 0.9300 . ?
C44 C45 1.357(3) . ?
C44 C49 1.366(3) . ?
C44 N6 1.422(3) . ?
C45 C46 1.368(4) . ?
C45 H38 0.9300 . ?
C46 C47 1.357(3) . ?
C46 H41 0.9300 . ?
C47 C48 1.362(3) . ?
C47 N9 1.426(3) . ?
C48 C49 1.370(3) . ?
C48 H42 0.9300 . ?
C49 H40 0.9300 . ?
C50 N10 1.302(3) . ?
C50 N9 1.318(3) . ?
C50 H49 0.9300 . ?
C51 C52 1.332(4) . ?
C51 N9 1.357(3) . ?
C51 H44 0.9300 . ?
C52 N10 1.346(3) . ?
C52 H48 0.9300 . ?
O3 H3WA 0.851(10) . ?
O8 H8WA 0.842(10) . ?

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
O6 Fe1 O1 177.37(7) 8_556 . ?
O6 Fe1 N10 88.95(8) 8_556 8_456 ?
O1 Fe1 N10 88.79(7) . 8_456 ?
O6 Fe1 N4 94.92(8) 8_556 . ?
O1 Fe1 N4 87.28(7) . . ?
N10 Fe1 N4 175.55(8) 8_456 . ?
O6 Fe1 O8 89.72(7) 8_556 . ?
O1 Fe1 O8 91.60(6) . . ?
N10 Fe1 O8 88.92(8) 8_456 . ?
N4 Fe1 O8 93.27(8) . . ?
O6 Fe1 N8 84.32(8) 8_556 3_455 ?
O1 Fe1 N8 94.44(7) . 3_455 ?
N10 Fe1 N8 93.07(8) 8_456 3_455 ?
N4 Fe1 N8 85.16(8) . 3_455 ?
O8 Fe1 N8 173.68(7) . 3_455 ?
O4 C1 O3 123.9(2) . . ?
O4 C1 C2 122.1(2) . . ?
O3 C1 C2 114.0(2) . . ?
C3 C2 C4 118.9(2) . . ?
C3 C2 C1 122.3(2) . . ?
C4 C2 C1 118.8(2) . . ?
C2 C3 C6 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C6 C3 H3 119.9 . . ?
C5 C4 C2 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
C4 C5 C7 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C7 C5 H5 120.1 . . ?
C7 C6 C3 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C3 C6 H6 119.5 . . ?
C6 C7 C5 119.1(2) . . ?
C6 C7 C8 121.64(19) . . ?
C5 C7 C8 119.2(2) . . ?
N1 C8 N2 124.5(2) . . ?
N1 C8 C7 118.3(2) . . ?
N2 C8 C7 117.25(18) . . ?
N2 C9 N3 124.8(2) . . ?
N2 C9 C11 116.54(18) . . ?
N3 C9 C11 118.63(19) . . ?
N3 C10 N1 125.59(18) . . ?
N3 C10 C18 117.88(19) . . ?
N1 C10 C18 116.53(18) . . ?
C12 C11 C17 119.2(2) . . ?
C12 C11 C9 118.6(2) . . ?
C17 C11 C9 122.19(19) . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H11 120.1 . . ?
C11 C12 H11 120.1 . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H12 119.4 . . ?
C12 C13 H12 119.4 . . ?
C13 C14 C16 119.34(19) . . ?
C13 C14 C15 119.87(18) . . ?
C16 C14 C15 120.72(19) . . ?
O5 C15 O6 124.7(2) . . ?
O5 C15 C14 119.74(19) . . ?
O6 C15 C14 115.50(19) . . ?
C17 C16 C14 120.0(2) . . ?
C17 C16 H14 120.0 . . ?
C14 C16 H14 120.0 . . ?
C16 C17 C11 120.46(18) . . ?
C16 C17 H15 119.8 . . ?
C11 C17 H15 119.8 . . ?
C19 C18 C22 119.18(18) . . ?
C19 C18 C10 119.99(19) . . ?
C22 C18 C10 120.82(19) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H18 119.8 . . ?
C18 C19 H18 119.8 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H19 119.6 . . ?
C21 C20 H19 119.6 . . ?
C23 C21 C20 119.04(18) . . ?
C23 C21 C24 121.92(19) . . ?
C20 C21 C24 119.02(19) . . ?
C23 C22 C18 119.9(2) . . ?
C23 C22 H23 120.0 . . ?
C18 C22 H23 120.0 . . ?
C22 C23 C21 120.7(2) . . ?
C22 C23 H22 119.6 . . ?
C21 C23 H22 119.6 . . ?
O2 C24 O1 126.60(19) . . ?
O2 C24 C21 117.3(2) . . ?
O1 C24 C21 116.0(2) . . ?
N4 C26 N5 111.3(2) . . ?
N4 C26 H45 124.3 . . ?
N5 C26 H45 124.3 . . ?
C28 C27 N4 110.1(2) . . ?
C28 C27 H46 124.9 . . ?
N4 C27 H46 124.9 . . ?
C27 C28 N5 106.0(2) . . ?
C27 C28 H24 127.0 . . ?
N5 C28 H24 127.0 . . ?
C30 C29 C34 120.4(2) . . ?
C30 C29 N5 120.3(2) . . ?
C34 C29 N5 119.3(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H26 119.8 . . ?
C29 C30 H26 119.8 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H27 119.9 . . ?
C32 C31 H27 119.9 . . ?
C33 C32 C31 118.6(2) . . ?
C33 C32 N6 119.2(2) . . ?
C31 C32 N6 122.1(2) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H29 119.6 . . ?
C32 C33 H29 119.6 . . ?
C33 C34 C29 119.6(2) . . ?
C33 C34 H30 120.2 . . ?
C29 C34 H30 120.2 . . ?
C36 C35 C39 121.0(2) . . ?
C36 C35 H31 119.5 . . ?
C39 C35 H31 119.5 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H32 120.2 . . ?
C35 C36 H32 120.2 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 N7 119.4(2) . . ?
C36 C37 N7 120.9(2) . . ?
C37 C38 C40 120.3(2) . . ?
C37 C38 H34 119.9 . . ?
C40 C38 H34 119.9 . . ?
C40 C39 C35 118.3(2) . . ?
C40 C39 N6 121.1(2) . . ?
C35 C39 N6 120.5(2) . . ?
C39 C40 C38 120.6(2) . . ?
C39 C40 H35 119.7 . . ?
C38 C40 H35 119.7 . . ?
N8 C41 N7 113.1(2) . . ?
N8 C41 H50 123.5 . . ?
N7 C41 H50 123.5 . . ?
C43 C42 N8 110.8(2) . . ?
C43 C42 H51 124.6 . . ?
N8 C42 H51 124.6 . . ?
C42 C43 N7 106.4(2) . . ?
C42 C43 H37 126.8 . . ?
N7 C43 H37 126.8 . . ?
C45 C44 C49 120.4(2) . . ?
C45 C44 N6 119.5(2) . . ?
C49 C44 N6 120.1(2) . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H38 119.9 . . ?
C46 C45 H38 119.9 . . ?
C47 C46 C45 119.5(2) . . ?
C47 C46 H41 120.3 . . ?
C45 C46 H41 120.3 . . ?
C46 C47 C48 120.8(2) . . ?
C46 C47 N9 119.6(2) . . ?
C48 C47 N9 119.6(2) . . ?
C47 C48 C49 119.6(2) . . ?
C47 C48 H42 120.2 . . ?
C49 C48 H42 120.2 . . ?
C44 C49 C48 119.5(2) . . ?
C44 C49 H40 120.2 . . ?
C48 C49 H40 120.2 . . ?
N10 C50 N9 112.0(2) . . ?
N10 C50 H49 124.0 . . ?
N9 C50 H49 124.0 . . ?
C52 C51 N9 106.8(2) . . ?
C52 C51 H44 126.6 . . ?
N9 C51 H44 126.6 . . ?
C51 C52 N10 109.5(2) . . ?
C51 C52 H48 125.3 . . ?
N10 C52 H48 125.3 . . ?
C8 N1 C10 114.75(19) . . ?
C9 N2 C8 116.00(18) . . ?
C9 N3 C10 114.23(19) . . ?
C26 N4 C27 105.6(2) . . ?
C26 N4 Fe1 127.52(17) . . ?
C27 N4 Fe1 125.02(17) . . ?
C26 N5 C28 107.0(2) . . ?
C26 N5 C29 125.3(2) . . ?
C28 N5 C29 127.4(2) . . ?
C32 N6 C39 122.96(18) . . ?
C32 N6 C44 117.07(18) . . ?
C39 N6 C44 119.13(18) . . ?
C41 N7 C43 105.7(2) . . ?
C41 N7 C37 126.7(2) . . ?
C43 N7 C37 127.2(2) . . ?
C41 N8 C42 104.1(2) . . ?
C41 N8 Fe1 132.56(17) . 3_545 ?
C42 N8 Fe1 122.05(16) . 3_545 ?
C50 N9 C51 106.2(2) . . ?
C50 N9 C47 126.7(2) . . ?
C51 N9 C47 127.0(2) . . ?
C50 N10 C52 105.5(2) . . ?
C50 N10 Fe1 125.70(17) . 8 ?
C52 N10 Fe1 128.70(16) . 8 ?
C24 O1 Fe1 128.14(14) . . ?
C1 O3 H3WA 111(2) . . ?
C15 O6 Fe1 146.46(17) . 8_455 ?
Fe1 O8 H8WA 119(3) . . ?

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
O4 C1 C2 C3 -176.5(3) . . . . ?
O3 C1 C2 C3 3.9(5) . . . . ?
O4 C1 C2 C4 2.6(5) . . . . ?
O3 C1 C2 C4 -177.0(3) . . . . ?
C4 C2 C3 C6 -0.5(5) . . . . ?
C1 C2 C3 C6 178.6(3) . . . . ?
C3 C2 C4 C5 0.3(6) . . . . ?
C1 C2 C4 C5 -178.8(3) . . . . ?
C2 C4 C5 C7 0.8(6) . . . . ?
C2 C3 C6 C7 -0.5(5) . . . . ?
C3 C6 C7 C5 1.6(5) . . . . ?
C3 C6 C7 C8 -177.5(3) . . . . ?
C4 C5 C7 C6 -1.8(6) . . . . ?
C4 C5 C7 C8 177.4(3) . . . . ?
C6 C7 C8 N1 -9.9(4) . . . . ?
C5 C7 C8 N1 170.9(3) . . . . ?
C6 C7 C8 N2 169.6(3) . . . . ?
C5 C7 C8 N2 -9.6(5) . . . . ?
N2 C9 C11 C12 26.0(4) . . . . ?
N3 C9 C11 C12 -155.0(3) . . . . ?
N2 C9 C11 C17 -151.2(3) . . . . ?
N3 C9 C11 C17 27.8(4) . . . . ?
C17 C11 C12 C13 -0.2(4) . . . . ?
C9 C11 C12 C13 -177.6(3) . . . . ?
C11 C12 C13 C14 2.6(5) . . . . ?
C12 C13 C14 C16 -2.7(4) . . . . ?
C12 C13 C14 C15 174.3(2) . . . . ?
C13 C14 C15 O5 -172.2(2) . . . . ?
C16 C14 C15 O5 4.8(3) . . . . ?
C13 C14 C15 O6 5.5(3) . . . . ?
C16 C14 C15 O6 -177.5(2) . . . . ?
C13 C14 C16 C17 0.5(4) . . . . ?
C15 C14 C16 C17 -176.5(2) . . . . ?
C14 C16 C17 C11 1.8(4) . . . . ?
C12 C11 C17 C16 -2.0(4) . . . . ?
C9 C11 C17 C16 175.3(2) . . . . ?
N3 C10 C18 C19 -178.2(2) . . . . ?
N1 C10 C18 C19 1.9(4) . . . . ?
N3 C10 C18 C22 1.2(4) . . . . ?
N1 C10 C18 C22 -178.7(2) . . . . ?
C22 C18 C19 C20 0.0(4) . . . . ?
C10 C18 C19 C20 179.5(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C19 C20 C21 C23 -0.4(4) . . . . ?
C19 C20 C21 C24 -179.1(2) . . . . ?
C19 C18 C22 C23 -0.3(4) . . . . ?
C10 C18 C22 C23 -179.8(2) . . . . ?
C18 C22 C23 C21 0.2(4) . . . . ?
C20 C21 C23 C22 0.2(4) . . . . ?
C24 C21 C23 C22 178.8(2) . . . . ?
C23 C21 C24 O2 179.1(3) . . . . ?
C20 C21 C24 O2 -2.4(4) . . . . ?
C23 C21 C24 O1 -2.1(3) . . . . ?
C20 C21 C24 O1 176.5(2) . . . . ?
N4 C27 C28 N5 1.1(4) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
N5 C29 C30 C31 -177.7(2) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C30 C31 C32 N6 179.6(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
N6 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C29 0.9(4) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
N5 C29 C34 C33 176.8(2) . . . . ?
C39 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 5.2(4) . . . . ?
C35 C36 C37 N7 -174.4(3) . . . . ?
C36 C37 C38 C40 -5.7(4) . . . . ?
N7 C37 C38 C40 173.9(2) . . . . ?
C36 C35 C39 C40 -5.9(4) . . . . ?
C36 C35 C39 N6 174.1(3) . . . . ?
C35 C39 C40 C38 5.5(4) . . . . ?
N6 C39 C40 C38 -174.6(2) . . . . ?
C37 C38 C40 C39 0.2(4) . . . . ?
N8 C42 C43 N7 1.5(4) . . . . ?
C49 C44 C45 C46 1.9(4) . . . . ?
N6 C44 C45 C46 -175.2(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C45 C46 C47 N9 177.7(3) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
N9 C47 C48 C49 -178.0(3) . . . . ?
C45 C44 C49 C48 -2.2(4) . . . . ?
N6 C44 C49 C48 175.0(3) . . . . ?
C47 C48 C49 C44 0.6(4) . . . . ?
N9 C51 C52 N10 0.6(4) . . . . ?
N2 C8 N1 C10 -0.5(4) . . . . ?
C7 C8 N1 C10 178.9(2) . . . . ?
N3 C10 N1 C8 -3.0(4) . . . . ?
C18 C10 N1 C8 176.9(2) . . . . ?
N3 C9 N2 C8 -2.3(4) . . . . ?
C11 C9 N2 C8 176.7(2) . . . . ?
N1 C8 N2 C9 2.9(4) . . . . ?
C7 C8 N2 C9 -176.5(3) . . . . ?
N2 C9 N3 C10 -0.7(4) . . . . ?
C11 C9 N3 C10 -179.7(2) . . . . ?
N1 C10 N3 C9 3.5(4) . . . . ?
C18 C10 N3 C9 -176.3(2) . . . . ?
N5 C26 N4 C27 0.3(3) . . . . ?
N5 C26 N4 Fe1 -164.53(17) . . . . ?
C28 C27 N4 C26 -0.9(4) . . . . ?
C28 C27 N4 Fe1 164.5(2) . . . . ?
N4 C26 N5 C28 0.3(3) . . . . ?
N4 C26 N5 C29 174.3(2) . . . . ?
C27 C28 N5 C26 -0.8(4) . . . . ?
C27 C28 N5 C29 -174.6(3) . . . . ?
C30 C29 N5 C26 46.2(4) . . . . ?
C34 C29 N5 C26 -131.4(3) . . . . ?
C30 C29 N5 C28 -141.1(3) . . . . ?
C34 C29 N5 C28 41.3(4) . . . . ?
C33 C32 N6 C39 161.8(2) . . . . ?
C31 C32 N6 C39 -18.7(4) . . . . ?
C33 C32 N6 C44 -28.9(3) . . . . ?
C31 C32 N6 C44 150.6(2) . . . . ?
C40 C39 N6 C32 138.8(3) . . . . ?
C35 C39 N6 C32 -41.3(4) . . . . ?
C40 C39 N6 C44 -30.3(3) . . . . ?
C35 C39 N6 C44 149.6(3) . . . . ?
C45 C44 N6 C32 114.2(3) . . . . ?
C49 C44 N6 C32 -63.0(3) . . . . ?
C45 C44 N6 C39 -76.1(3) . . . . ?
C49 C44 N6 C39 106.7(3) . . . . ?
N8 C41 N7 C43 0.4(3) . . . . ?
N8 C41 N7 C37 173.4(2) . . . . ?
C42 C43 N7 C41 -1.1(3) . . . . ?
C42 C43 N7 C37 -174.1(3) . . . . ?
C38 C37 N7 C41 -115.3(3) . . . . ?
C36 C37 N7 C41 64.3(4) . . . . ?
C38 C37 N7 C43 56.3(4) . . . . ?
C36 C37 N7 C43 -124.1(3) . . . . ?
N7 C41 N8 C42 0.5(3) . . . . ?
N7 C41 N8 Fe1 -166.12(18) . . . 3_545 ?
C43 C42 N8 C41 -1.2(4) . . . . ?
C43 C42 N8 Fe1 167.2(2) . . . 3_545 ?
N10 C50 N9 C51 1.1(3) . . . . ?
N10 C50 N9 C47 179.3(2) . . . . ?
C52 C51 N9 C50 -1.0(4) . . . . ?
C52 C51 N9 C47 -179.2(3) . . . . ?
C46 C47 N9 C50 101.6(3) . . . . ?
C48 C47 N9 C50 -79.2(3) . . . . ?
C46 C47 N9 C51 -80.5(4) . . . . ?
C48 C47 N9 C51 98.7(3) . . . . ?
N9 C50 N10 C52 -0.8(3) . . . . ?
N9 C50 N10 Fe1 176.67(17) . . . 8 ?
C51 C52 N10 C50 0.1(4) . . . . ?
C51 C52 N10 Fe1 -177.2(2) . . . 8 ?
O2 C24 O1 Fe1 4.1(4) . . . . ?
C21 C24 O1 Fe1 -174.63(14) . . . . ?
O5 C15 O6 Fe1 21.8(5) . . . 8_455 ?
C14 C15 O6 Fe1 -155.8(2) . . . 8_455 ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.066

