# 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. 
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data_Fe-C11-298K
_database_code_depnum_ccdc_archive 'CCDC 2105602'
loop_
_audit_author_name
_audit_author_address
'Shuting Liu'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H60 Fe N6 O4'
_chemical_formula_sum            'C48 H60 Fe N6 O4'
_chemical_formula_weight         840.87
_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      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                   9.2662(4)
_cell_length_b                   10.9952(4)
_cell_length_c                   22.8338(9)
_cell_angle_alpha                86.6740(10)
_cell_angle_beta                 89.749(2)
_cell_angle_gamma                85.972(2)
_cell_volume                     2316.74(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7908
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      25.909
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26722
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.025
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6706
_reflns_number_total             9081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.478
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.104
_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)+(0.0764P)²+1.0614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C48-C47
 1.5 with sigma of 0.01
 C44-C46
 1.3 with sigma of 0.01
3. Rigid bond restraints
 C46, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C44 \\sim C46: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C38(H38), C42(H42), C44(H44), C48(H48)
5.c X=CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B)
;
_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 0.70962(4) 0.30773(3) 0.92306(2) 0.04478(14) Uani 1 1 d . . . . .
O1 O 0.7827(2) 0.40684(16) 0.85579(8) 0.0507(5) Uani 1 1 d . . . . .
O2 O 0.5110(2) 0.31729(16) 0.88730(8) 0.0513(5) Uani 1 1 d . . . . .
N3 N 0.6282(2) 0.2661(2) 1.00050(9) 0.0483(5) Uani 1 1 d . . . . .
N6 N 0.9069(3) 0.2410(2) 0.94615(9) 0.0493(5) Uani 1 1 d . . . . .
N4 N 0.5909(3) 0.1239(2) 0.86151(9) 0.0480(5) Uani 1 1 d . . . . .
N5 N 0.7110(2) 0.15557(19) 0.89015(9) 0.0432(5) Uani 1 1 d . . . . .
O4 O -0.0282(2) 0.1322(2) 0.75072(11) 0.0718(6) Uani 1 1 d . . . . .
N2 N 0.7181(3) 0.4589(2) 0.95638(10) 0.0538(6) Uani 1 1 d . . . . .
N1 N 0.7738(3) 0.5544(2) 0.92363(11) 0.0658(7) Uani 1 1 d . . . . .
C1 C 0.9421(3) 0.1280(2) 0.92632(11) 0.0485(6) Uani 1 1 d . . . . .
C2 C 0.3538(3) 0.1999(2) 0.83360(11) 0.0479(6) Uani 1 1 d . . . . .
C3 C 0.6227(4) 0.3600(3) 1.03673(12) 0.0586(8) Uani 1 1 d . . . . .
C4 C 0.4919(3) 0.2176(2) 0.86267(11) 0.0461(6) Uani 1 1 d . . . . .
O3 O 1.0352(4) 0.8461(2) 0.70530(11) 0.1058(11) Uani 1 1 d . . . . .
C5 C 0.8020(3) 0.5150(2) 0.87052(12) 0.0534(7) Uani 1 1 d . . . . .
C6 C 0.8260(3) 0.0815(2) 0.89430(12) 0.0515(7) Uani 1 1 d . . . . .
H6 H 0.832990 0.005493 0.878187 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5760(3) 0.1614(3) 1.02035(12) 0.0529(7) Uani 1 1 d . . . . .
H7 H 0.577225 0.097404 0.995410 0.063 Uiso 1 1 calc R U . . .
C8 C 1.0763(3) 0.0677(3) 0.93654(14) 0.0608(8) Uani 1 1 d . . . . .
H8 H 1.098459 -0.008475 0.921806 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8810(4) 0.5717(3) 0.76966(13) 0.0612(8) Uani 1 1 d . . . . .
H9 H 0.856150 0.495499 0.759027 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3356(3) 0.0926(3) 0.80511(13) 0.0566(7) Uani 1 1 d . . . . .
H10 H 0.411924 0.032988 0.804492 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0083(4) 0.2906(3) 0.97805(13) 0.0581(7) Uani 1 1 d . . . . .
H11 H 0.986254 0.367054 0.992492 0.070 Uiso 1 1 calc R U . . .
C12 C 0.8600(4) 0.6024(3) 0.82650(13) 0.0612(8) Uani 1 1 d . . . . .
C13 C 1.1768(4) 0.1216(3) 0.96876(14) 0.0657(8) Uani 1 1 d . . . . .
H13 H 1.267633 0.082209 0.975977 0.079 Uiso 1 1 calc R U . . .
C14 C 0.5206(4) 0.1436(3) 1.07574(13) 0.0661(9) Uani 1 1 d . . . . .
H14 H 0.486724 0.068795 1.088232 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2374(3) 0.2863(3) 0.83392(12) 0.0526(7) Uani 1 1 d . . . . .
H15 H 0.246543 0.357982 0.852844 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6764(4) 0.4699(3) 1.01014(13) 0.0700(10) Uani 1 1 d . . . . .
H16 H 0.680764 0.541581 1.029600 0.084 Uiso 1 1 calc R U . . .
C17 C 0.0932(3) 0.1607(3) 0.77871(13) 0.0566(7) Uani 1 1 d . . . . .
C18 C 0.1074(3) 0.2684(3) 0.80672(13) 0.0567(7) Uani 1 1 d . . . . .
H18 H 0.030827 0.327739 0.807199 0.068 Uiso 1 1 calc R U . . .
C19 C 1.1419(4) 0.2331(3) 0.98998(14) 0.0660(9) Uani 1 1 d . . . . .
H19 H 1.208155 0.270000 1.012385 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9379(4) 0.6500(3) 0.72765(13) 0.0663(9) Uani 1 1 d . . . . .
H20 H 0.950287 0.626563 0.689375 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2074(3) 0.0732(3) 0.77799(14) 0.0611(8) Uani 1 1 d . . . . .
H21 H 0.197860 0.001289 0.759247 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5669(4) 0.3482(3) 1.09275(14) 0.0779(11) Uani 1 1 d . . . . .
H22 H 0.563658 0.413536 1.116914 0.093 Uiso 1 1 calc R U . . .
C23 C -0.1446(3) 0.2234(3) 0.74385(14) 0.0619(8) Uani 1 1 d . . . . .
H23A H -0.111666 0.295407 0.722689 0.074 Uiso 1 1 calc R U . . .
H23B H -0.179359 0.246622 0.782029 0.074 Uiso 1 1 calc R U . . .
C24 C -0.3903(4) 0.2681(3) 0.70200(15) 0.0702(9) Uani 1 1 d . . . . .
H24A H -0.354610 0.341696 0.683368 0.084 Uiso 1 1 calc R U . . .
H24B H -0.427191 0.288277 0.740320 0.084 Uiso 1 1 calc R U . . .
C25 C -0.2648(4) 0.1735(3) 0.71038(15) 0.0690(9) Uani 1 1 d . . . . .
H25A H -0.297087 0.101456 0.731684 0.083 Uiso 1 1 calc R U . . .
H25B H -0.229125 0.149701 0.672405 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5163(4) 0.2385(3) 1.11237(15) 0.0790(11) Uani 1 1 d . . . . .
H26 H 0.479412 0.228735 1.150164 0.095 Uiso 1 1 calc R U . . .
C27 C 0.9758(5) 0.7618(3) 0.74233(14) 0.0792(11) Uani 1 1 d . . . . .
C28 C 1.0676(5) 0.8175(3) 0.64685(13) 0.0774(11) Uani 1 1 d . . . . .
H28A H 0.980208 0.801094 0.626366 0.093 Uiso 1 1 calc R U . . .
H28B H 1.134959 0.745929 0.646289 0.093 Uiso 1 1 calc R U . . .
C29 C -0.5144(4) 0.2304(4) 0.66571(16) 0.0771(10) Uani 1 1 d . . . . .
H29A H -0.548696 0.155275 0.683284 0.093 Uiso 1 1 calc R U . . .
H29B H -0.479616 0.214206 0.626609 0.093 Uiso 1 1 calc R U . . .
C30 C 1.3405(5) 1.1331(4) 0.43719(16) 0.0924(13) Uani 1 1 d . . . . .
H30A H 1.267476 1.199817 0.441212 0.111 Uiso 1 1 calc R U . . .
H30B H 1.424059 1.150319 0.459945 0.111 Uiso 1 1 calc R U . . .
C31 C 1.1337(5) 0.9266(3) 0.61822(15) 0.0853(12) Uani 1 1 d . . . . .
H31A H 1.219575 0.942245 0.639932 0.102 Uiso 1 1 calc R U . . .
H31B H 1.065631 0.997342 0.620333 0.102 Uiso 1 1 calc R U . . .
C32 C 1.3841(5) 1.1294(4) 0.37319(16) 0.0939(13) Uani 1 1 d . . . . .
H32A H 1.456227 1.062234 0.368987 0.113 Uiso 1 1 calc R U . . .
H32B H 1.300227 1.113648 0.350257 0.113 Uiso 1 1 calc R U . . .
C33 C -0.8883(4) 0.3940(4) 0.62182(18) 0.0905(12) Uani 1 1 d . . . . .
H33A H -0.924466 0.405623 0.661181 0.109 Uiso 1 1 calc R U . . .
H33B H -0.852939 0.470640 0.606664 0.109 Uiso 1 1 calc R U . . .
C34 C 1.1747(5) 0.9110(4) 0.55457(15) 0.0861(12) Uani 1 1 d . . . . .
H34A H 1.089541 0.893916 0.532781 0.103 Uiso 1 1 calc R U . . .
H34B H 1.244935 0.841747 0.552305 0.103 Uiso 1 1 calc R U . . .
C35 C 1.2382(5) 1.0246(4) 0.52663(15) 0.0864(12) Uani 1 1 d . . . . .
H35A H 1.167734 1.093494 0.529602 0.104 Uiso 1 1 calc R U . . .
H35B H 1.322818 1.041262 0.548908 0.104 Uiso 1 1 calc R U . . .
C36 C 1.2814(5) 1.0157(4) 0.46274(15) 0.0908(13) Uani 1 1 d . . . . .
H36A H 1.197805 0.997799 0.440172 0.109 Uiso 1 1 calc R U . . .
H36B H 1.354457 0.948742 0.459484 0.109 Uiso 1 1 calc R U . . .
C37 C 1.4853(5) 1.2449(4) 0.28460(16) 0.0993(14) Uani 1 1 d . . . . .
H37A H 1.559938 1.180066 0.279293 0.119 Uiso 1 1 calc R U . . .
H37B H 1.401702 1.227979 0.261821 0.119 Uiso 1 1 calc R U . . .
C38 C 0.8969(6) 0.7172(3) 0.84045(17) 0.1123(18) Uani 1 1 d . . . . .
H38 H 0.883985 0.741013 0.878659 0.135 Uiso 1 1 calc R U . . .
C39 C 1.4439(5) 1.2451(4) 0.34898(16) 0.0959(13) Uani 1 1 d . . . . .
H39A H 1.528691 1.259810 0.371566 0.115 Uiso 1 1 calc R U . . .
H39B H 1.372383 1.312412 0.354202 0.115 Uiso 1 1 calc R U . . .
C40 C -0.7635(4) 0.2967(4) 0.62477(18) 0.0882(11) Uani 1 1 d . . . . .
H40A H -0.798891 0.220632 0.640627 0.106 Uiso 1 1 calc R U . . .
H40B H -0.729262 0.283873 0.585256 0.106 Uiso 1 1 calc R U . . .
C41 C -0.6397(4) 0.3272(4) 0.66113(17) 0.0839(11) Uani 1 1 d . . . . .
H41A H -0.674807 0.341820 0.700364 0.101 Uiso 1 1 calc R U . . .
H41B H -0.603738 0.402728 0.644800 0.101 Uiso 1 1 calc R U . . .
C42 C 0.9518(6) 0.7962(4) 0.79908(18) 0.130(2) Uani 1 1 d . . . . .
H42 H 0.973169 0.873698 0.809165 0.156 Uiso 1 1 calc R U . . .
C43 C -1.0111(5) 0.3624(5) 0.5837(2) 0.1049(14) Uani 1 1 d . . . . .
H43A H -0.975030 0.350205 0.544375 0.126 Uiso 1 1 calc R U . . .
H43B H -1.047286 0.286179 0.599023 0.126 Uiso 1 1 calc R U . . .
C44 C 1.5384(8) 1.3618(6) 0.2625(2) 0.147(3) Uani 1 1 d D U . . .
H44 H 1.471744 1.428091 0.266289 0.177 Uiso 1 1 calc R U . . .
C45 C -1.1323(6) 0.4589(6) 0.5807(3) 0.131(2) Uani 1 1 d . . . . .
H45A H -1.167364 0.467540 0.620469 0.157 Uiso 1 1 calc R U . . .
H45B H -1.091385 0.534990 0.568362 0.157 Uiso 1 1 calc R U . . .
C46 C 1.6483(9) 1.3884(8) 0.2409(3) 0.206(4) Uani 1 1 d D U . . .
H46A H 1.722026 1.328366 0.235221 0.247 Uiso 1 1 calc R U . . .
H46B H 1.661449 1.469497 0.229578 0.247 Uiso 1 1 calc R U . . .
C47 C -1.3201(13) 0.3879(11) 0.5149(5) 0.270(6) Uani 1 1 d D . . . .
H47A H -1.286387 0.308229 0.508254 0.324 Uiso 1 1 calc R U . . .
H47B H -1.406097 0.420795 0.497769 0.324 Uiso 1 1 calc R U . . .
C48 C -1.2521(10) 0.4487(11) 0.5457(4) 0.210(4) Uani 1 1 d D . . . .
H48 H -1.304800 0.523814 0.546222 0.252 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 1.9764(18) . ?
Fe1 O2 2.010(2) . ?
Fe1 N3 1.962(2) . ?
Fe1 N6 1.983(2) . ?
Fe1 N5 1.873(2) . ?
Fe1 N2 1.874(2) . ?
O1 C5 1.279(3) . ?
O2 C4 1.284(3) . ?
N3 C3 1.358(4) . ?
N3 C7 1.334(3) . ?
N6 C1 1.364(4) . ?
N6 C11 1.354(4) . ?
N4 N5 1.369(3) . ?
N4 C4 1.332(3) . ?
N5 C6 1.295(3) . ?
O4 C17 1.360(4) . ?
O4 C23 1.423(4) . ?
N2 N1 1.382(3) . ?
N2 C16 1.295(4) . ?
N1 C5 1.330(3) . ?
C1 C6 1.443(4) . ?
C1 C8 1.382(4) . ?
C2 C4 1.474(4) . ?
C2 C10 1.401(4) . ?
C2 C15 1.387(4) . ?
C3 C16 1.440(4) . ?
C3 C22 1.380(4) . ?
O3 C27 1.361(4) . ?
O3 C28 1.415(4) . ?
C5 C12 1.476(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C14 1.371(4) . ?
C8 H8 0.9300 . ?
C8 C13 1.376(4) . ?
C9 H9 0.9300 . ?
C9 C12 1.370(4) . ?
C9 C20 1.379(4) . ?
C10 H10 0.9300 . ?
C10 C21 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C19 1.371(4) . ?
C12 C38 1.386(4) . ?
C13 H13 0.9300 . ?
C13 C19 1.362(5) . ?
C14 H14 0.9300 . ?
C14 C26 1.373(5) . ?
C15 H15 0.9300 . ?
C15 C18 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C21 1.381(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C27 1.363(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C26 1.374(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.506(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(5) . ?
C24 C29 1.516(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C42 1.384(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C31 1.500(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C41 1.519(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C32 1.516(5) . ?
C30 C36 1.522(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C34 1.517(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C39 1.499(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C40 1.518(5) . ?
C33 C43 1.508(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.524(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.518(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.518(5) . ?
C37 C44 1.469(6) . ?
C38 H38 0.9300 . ?
C38 C42 1.367(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.488(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C45 1.489(7) . ?
C44 H44 0.9300 . ?
C44 C46 1.177(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C48 1.385(9) . ?
C46 H46A 0.9300 . ?
C46 H46B 0.9300 . ?
C47 H47A 0.9300 . ?
C47 H47B 0.9300 . ?
C47 C48 1.207(7) . ?
C48 H48 0.9300 . ?

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 90.93(8) . . ?
O1 Fe1 N6 92.62(8) . . ?
N3 Fe1 O1 159.97(9) . . ?
N3 Fe1 O2 90.41(9) . . ?
N3 Fe1 N6 93.07(9) . . ?
N6 Fe1 O2 159.58(9) . . ?
N5 Fe1 O1 99.95(8) . . ?
N5 Fe1 O2 79.11(9) . . ?
N5 Fe1 N3 99.93(9) . . ?
N5 Fe1 N6 80.47(9) . . ?
N5 Fe1 N2 177.20(11) . . ?
N2 Fe1 O1 79.38(8) . . ?
N2 Fe1 O2 103.60(10) . . ?
N2 Fe1 N3 80.89(9) . . ?
N2 Fe1 N6 96.82(10) . . ?
C5 O1 Fe1 110.51(16) . . ?
C4 O2 Fe1 109.56(17) . . ?
C3 N3 Fe1 113.33(18) . . ?
C7 N3 Fe1 128.6(2) . . ?
C7 N3 C3 118.0(2) . . ?
C1 N6 Fe1 113.34(18) . . ?
C11 N6 Fe1 129.7(2) . . ?
C11 N6 C1 117.0(3) . . ?
C4 N4 N5 107.6(2) . . ?
N4 N5 Fe1 119.75(17) . . ?
C6 N5 Fe1 119.72(19) . . ?
C6 N5 N4 120.5(2) . . ?
C17 O4 C23 118.1(2) . . ?
N1 N2 Fe1 119.08(17) . . ?
C16 N2 Fe1 119.2(2) . . ?
C16 N2 N1 121.7(2) . . ?
C5 N1 N2 106.8(2) . . ?
N6 C1 C6 112.9(3) . . ?
N6 C1 C8 122.0(3) . . ?
C8 C1 C6 125.1(3) . . ?
C10 C2 C4 120.3(3) . . ?
C15 C2 C4 122.1(3) . . ?
C15 C2 C10 117.6(3) . . ?
N3 C3 C16 113.4(2) . . ?
N3 C3 C22 121.6(3) . . ?
C22 C3 C16 125.0(3) . . ?
O2 C4 N4 124.0(3) . . ?
O2 C4 C2 120.7(2) . . ?
N4 C4 C2 115.3(2) . . ?
C27 O3 C28 119.5(3) . . ?
O1 C5 N1 124.1(2) . . ?
O1 C5 C12 118.7(2) . . ?
N1 C5 C12 117.2(2) . . ?
N5 C6 C1 113.6(2) . . ?
N5 C6 H6 123.2 . . ?
C1 C6 H6 123.2 . . ?
N3 C7 H7 118.4 . . ?
N3 C7 C14 123.2(3) . . ?
C14 C7 H7 118.4 . . ?
C1 C8 H8 120.4 . . ?
C13 C8 C1 119.3(3) . . ?
C13 C8 H8 120.4 . . ?
C12 C9 H9 118.9 . . ?
C12 C9 C20 122.2(3) . . ?
C20 C9 H9 118.9 . . ?
C2 C10 H10 119.2 . . ?
C21 C10 C2 121.6(3) . . ?
C21 C10 H10 119.2 . . ?
N6 C11 H11 118.5 . . ?
N6 C11 C19 122.9(3) . . ?
C19 C11 H11 118.5 . . ?
C9 C12 C5 120.6(3) . . ?
C9 C12 C38 117.2(3) . . ?
C38 C12 C5 122.2(3) . . ?
C8 C13 H13 120.3 . . ?
C19 C13 C8 119.3(3) . . ?
C19 C13 H13 120.3 . . ?
C7 C14 H14 120.7 . . ?
C7 C14 C26 118.6(3) . . ?
C26 C14 H14 120.7 . . ?
C2 C15 H15 119.1 . . ?
C2 C15 C18 121.7(3) . . ?
C18 C15 H15 119.1 . . ?
N2 C16 C3 113.2(3) . . ?
N2 C16 H16 123.4 . . ?
C3 C16 H16 123.4 . . ?
O4 C17 C18 124.9(3) . . ?
O4 C17 C21 115.0(3) . . ?
C21 C17 C18 120.1(3) . . ?
C15 C18 C17 119.2(3) . . ?
C15 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C11 C19 H19 120.3 . . ?
C13 C19 C11 119.5(3) . . ?
C13 C19 H19 120.3 . . ?
C9 C20 H20 120.0 . . ?
C27 C20 C9 119.9(3) . . ?
C27 C20 H20 120.0 . . ?
C10 C21 C17 119.8(3) . . ?
C10 C21 H21 120.1 . . ?
C17 C21 H21 120.1 . . ?
C3 C22 H22 120.4 . . ?
C26 C22 C3 119.2(3) . . ?
C26 C22 H22 120.4 . . ?
O4 C23 H23A 109.9 . . ?
O4 C23 H23B 109.9 . . ?
O4 C23 C25 109.0(3) . . ?
H23A C23 H23B 108.3 . . ?
C25 C23 H23A 109.9 . . ?
C25 C23 H23B 109.9 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C25 C24 C29 115.2(3) . . ?
C29 C24 H24A 108.5 . . ?
C29 C24 H24B 108.5 . . ?
C23 C25 C24 110.5(3) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C14 C26 C22 119.5(3) . . ?
C14 C26 H26 120.3 . . ?
C22 C26 H26 120.3 . . ?
O3 C27 C20 125.5(3) . . ?
O3 C27 C42 115.6(3) . . ?
C20 C27 C42 118.9(3) . . ?
O3 C28 H28A 110.4 . . ?
O3 C28 H28B 110.4 . . ?
O3 C28 C31 106.6(3) . . ?
H28A C28 H28B 108.6 . . ?
C31 C28 H28A 110.4 . . ?
C31 C28 H28B 110.4 . . ?
C24 C29 H29A 109.1 . . ?
C24 C29 H29B 109.1 . . ?
C24 C29 C41 112.6(3) . . ?
H29A C29 H29B 107.8 . . ?
C41 C29 H29A 109.1 . . ?
C41 C29 H29B 109.1 . . ?
H30A C30 H30B 107.6 . . ?
C32 C30 H30A 108.7 . . ?
C32 C30 H30B 108.7 . . ?
C32 C30 C36 114.1(4) . . ?
C36 C30 H30A 108.7 . . ?
C36 C30 H30B 108.7 . . ?
C28 C31 H31A 108.9 . . ?
C28 C31 H31B 108.9 . . ?
C28 C31 C34 113.4(3) . . ?
H31A C31 H31B 107.7 . . ?
C34 C31 H31A 108.9 . . ?
C34 C31 H31B 108.9 . . ?
C30 C32 H32A 108.9 . . ?
C30 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C39 C32 C30 113.4(4) . . ?
C39 C32 H32A 108.9 . . ?
C39 C32 H32B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C40 C33 H33A 109.0 . . ?
C40 C33 H33B 109.0 . . ?
C43 C33 H33A 109.0 . . ?
C43 C33 H33B 109.0 . . ?
C43 C33 C40 113.1(4) . . ?
C31 C34 H34A 109.2 . . ?
C31 C34 H34B 109.2 . . ?
C31 C34 C35 111.8(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.7(3) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C30 C36 H36A 109.2 . . ?
C30 C36 H36B 109.2 . . ?
C35 C36 C30 112.0(3) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
H37A C37 H37B 107.9 . . ?
C39 C37 H37A 109.1 . . ?
C39 C37 H37B 109.1 . . ?
C44 C37 H37A 109.1 . . ?
C44 C37 H37B 109.1 . . ?
C44 C37 C39 112.4(4) . . ?
C12 C38 H38 119.4 . . ?
C42 C38 C12 121.2(3) . . ?
C42 C38 H38 119.4 . . ?
C32 C39 C37 114.5(4) . . ?
C32 C39 H39A 108.6 . . ?
C32 C39 H39B 108.6 . . ?
C37 C39 H39A 108.6 . . ?
C37 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C33 C40 H40A 108.7 . . ?
C33 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 C33 114.0(4) . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C29 C41 H41A 108.5 . . ?
C29 C41 H41B 108.5 . . ?
C40 C41 C29 115.1(3) . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C27 C42 H42 119.7 . . ?
C38 C42 C27 120.5(3) . . ?
C38 C42 H42 119.7 . . ?
C33 C43 H43A 109.1 . . ?
C33 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C45 C43 C33 112.6(4) . . ?
C45 C43 H43A 109.1 . . ?
C45 C43 H43B 109.1 . . ?
C37 C44 H44 113.5 . . ?
C46 C44 C37 133.0(8) . . ?
C46 C44 H44 113.5 . . ?
C43 C45 H45A 107.1 . . ?
C43 C45 H45B 107.1 . . ?
H45A C45 H45B 106.8 . . ?
C48 C45 C43 121.1(7) . . ?
C48 C45 H45A 107.1 . . ?
C48 C45 H45B 107.1 . . ?
C44 C46 H46A 120.0 . . ?
C44 C46 H46B 120.0 . . ?
H46A C46 H46B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C48 C47 H47B 120.0 . . ?
C45 C48 H48 105.4 . . ?
C47 C48 C45 149.1(14) . . ?
C47 C48 H48 105.4 . . ?

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 C5 N1 -1.1(4) . . . . ?
Fe1 O1 C5 C12 178.5(2) . . . . ?
Fe1 O2 C4 N4 -0.3(3) . . . . ?
Fe1 O2 C4 C2 179.22(18) . . . . ?
Fe1 N3 C3 C16 0.7(4) . . . . ?
Fe1 N3 C3 C22 179.1(3) . . . . ?
Fe1 N3 C7 C14 -179.6(2) . . . . ?
Fe1 N6 C1 C6 -1.6(3) . . . . ?
Fe1 N6 C1 C8 178.2(2) . . . . ?
Fe1 N6 C11 C19 -179.3(2) . . . . ?
Fe1 N5 C6 C1 1.1(3) . . . . ?
Fe1 N2 N1 C5 4.2(3) . . . . ?
Fe1 N2 C16 C3 -2.1(4) . . . . ?
O1 Fe1 N5 N4 -90.07(18) . . . . ?
O1 Fe1 N5 C6 89.4(2) . . . . ?
O1 Fe1 N2 N1 -3.9(2) . . . . ?
O1 Fe1 N2 C16 178.5(3) . . . . ?
O1 C5 C12 C9 5.5(5) . . . . ?
O1 C5 C12 C38 -173.7(4) . . . . ?
O2 Fe1 N5 N4 -1.05(17) . . . . ?
O2 Fe1 N5 C6 178.5(2) . . . . ?
O2 Fe1 N2 N1 -92.3(2) . . . . ?
O2 Fe1 N2 C16 90.2(3) . . . . ?
N3 Fe1 N5 N4 87.45(18) . . . . ?
N3 Fe1 N5 C6 -93.0(2) . . . . ?
N3 Fe1 N2 N1 179.5(2) . . . . ?
N3 Fe1 N2 C16 2.0(3) . . . . ?
N3 C3 C16 N2 0.8(5) . . . . ?
N3 C3 C22 C26 0.3(6) . . . . ?
N3 C7 C14 C26 1.1(5) . . . . ?
N6 Fe1 N5 N4 178.92(18) . . . . ?
N6 Fe1 N5 C6 -1.6(2) . . . . ?
N6 Fe1 N2 N1 87.5(2) . . . . ?
N6 Fe1 N2 C16 -90.1(3) . . . . ?
N6 C1 C6 N5 0.4(3) . . . . ?
N6 C1 C8 C13 1.4(4) . . . . ?
N6 C11 C19 C13 0.6(5) . . . . ?
N4 N5 C6 C1 -179.4(2) . . . . ?
N5 N4 C4 O2 -0.5(3) . . . . ?
N5 N4 C4 C2 179.98(19) . . . . ?
O4 C17 C18 C15 179.8(3) . . . . ?
O4 C17 C21 C10 -179.9(3) . . . . ?
O4 C23 C25 C24 -179.8(3) . . . . ?
N2 N1 C5 O1 -1.8(4) . . . . ?
N2 N1 C5 C12 178.6(3) . . . . ?
N1 N2 C16 C3 -179.6(3) . . . . ?
N1 C5 C12 C9 -174.9(3) . . . . ?
N1 C5 C12 C38 5.9(6) . . . . ?
C1 N6 C11 C19 0.8(4) . . . . ?
C1 C8 C13 C19 0.1(5) . . . . ?
C2 C10 C21 C17 -0.2(5) . . . . ?
C2 C15 C18 C17 0.5(4) . . . . ?
C3 N3 C7 C14 -1.6(5) . . . . ?
C3 C22 C26 C14 -0.7(6) . . . . ?
C4 N4 N5 Fe1 1.1(3) . . . . ?
C4 N4 N5 C6 -178.4(2) . . . . ?
C4 C2 C10 C21 179.5(3) . . . . ?
C4 C2 C15 C18 -179.6(2) . . . . ?
O3 C27 C42 C38 -177.9(5) . . . . ?
O3 C28 C31 C34 -179.8(4) . . . . ?
C5 C12 C38 C42 179.3(5) . . . . ?
C6 C1 C8 C13 -178.8(3) . . . . ?
C7 N3 C3 C16 -177.6(3) . . . . ?
C7 N3 C3 C22 0.8(5) . . . . ?
C7 C14 C26 C22 0.1(6) . . . . ?
C8 C1 C6 N5 -179.4(3) . . . . ?
C8 C13 C19 C11 -1.1(5) . . . . ?
C9 C12 C38 C42 0.0(7) . . . . ?
C9 C20 C27 O3 178.7(4) . . . . ?
C9 C20 C27 C42 -2.2(7) . . . . ?
C10 C2 C4 O2 177.8(2) . . . . ?
C10 C2 C4 N4 -2.6(4) . . . . ?
C10 C2 C15 C18 -0.5(4) . . . . ?
C11 N6 C1 C6 178.3(2) . . . . ?
C11 N6 C1 C8 -1.9(4) . . . . ?
C12 C9 C20 C27 0.4(6) . . . . ?
C12 C38 C42 C27 -1.8(9) . . . . ?
C15 C2 C4 O2 -3.2(4) . . . . ?
C15 C2 C4 N4 176.4(2) . . . . ?
C15 C2 C10 C21 0.4(4) . . . . ?
C16 N2 N1 C5 -178.3(3) . . . . ?
C16 C3 C22 C26 178.6(4) . . . . ?
C17 O4 C23 C25 178.4(3) . . . . ?
C18 C17 C21 C10 0.1(5) . . . . ?
C20 C9 C12 C5 -178.6(3) . . . . ?
C20 C9 C12 C38 0.7(6) . . . . ?
C20 C27 C42 C38 2.9(8) . . . . ?
C21 C17 C18 C15 -0.2(4) . . . . ?
C22 C3 C16 N2 -177.6(3) . . . . ?
C23 O4 C17 C18 7.0(5) . . . . ?
C23 O4 C17 C21 -173.0(3) . . . . ?
C24 C29 C41 C40 178.6(3) . . . . ?
C25 C24 C29 C41 177.5(3) . . . . ?
C27 O3 C28 C31 -178.9(4) . . . . ?
C28 O3 C27 C20 -2.7(7) . . . . ?
C28 O3 C27 C42 178.2(4) . . . . ?
C28 C31 C34 C35 178.7(4) . . . . ?
C29 C24 C25 C23 176.6(3) . . . . ?
C30 C32 C39 C37 -178.7(4) . . . . ?
C31 C34 C35 C36 -179.8(4) . . . . ?
C32 C30 C36 C35 -179.5(4) . . . . ?
C33 C40 C41 C29 179.0(3) . . . . ?
C33 C43 C45 C48 177.1(6) . . . . ?
C34 C35 C36 C30 178.6(4) . . . . ?
C36 C30 C32 C39 -179.2(4) . . . . ?
C39 C37 C44 C46 121.2(8) . . . . ?
C40 C33 C43 C45 -179.5(4) . . . . ?
C43 C33 C40 C41 178.8(4) . . . . ?
C43 C45 C48 C47 9(3) . . . . ?
C44 C37 C39 C32 178.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Fe-C11-373K
_database_code_depnum_ccdc_archive 'CCDC 2105604'
loop_
_audit_author_name
_audit_author_address
'Shuting Liu'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H60 Fe N6 O4'
_chemical_formula_sum            'C48 H60 Fe N6 O4'
_chemical_formula_weight         840.87
_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      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                   8.921(2)
_cell_length_b                   11.118(3)
_cell_length_c                   24.709(6)
_cell_angle_alpha                81.936(7)
_cell_angle_beta                 83.521(7)
_cell_angle_gamma                82.046(7)
_cell_volume                     2392.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    373.0
_cell_measurement_theta_max      25.695
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.047
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      373.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4903
_reflns_number_total             9301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.421
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9301
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.079
_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)+(0.1208P)²+1.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C33-C32
 1.54 with sigma of 0.01
 C36-C37
 1.54 with sigma of 0.01
 C34-C36
 1.54 with sigma of 0.01
 C33-C35
 1.54 with sigma of 0.01
 C37-C38
 1.54 with sigma of 0.01
 C35-C34
 1.54 with sigma of 0.01
 C38-C39
 1.32 with sigma of 0.01
 C30-C40
 1.54 with sigma of 0.01
 C40-C41
 1.54 with sigma of 0.01
 C44-C45
 1.54 with sigma of 0.01
 C41-C43
 1.54 with sigma of 0.01
 C43-C42
 1.54 with sigma of 0.01
 C42-C44
 1.54 with sigma of 0.01
 C46-C47 = C47-C48
 1.53 with sigma of 0.02
 C46-C47
 1.32 with sigma of 0.01
 C45-C48
 1.54 with sigma of 0.01
 C46-C48
 2.54 with sigma of 0.04
 C37-C39
 2.45 with sigma of 0.01
 C36-C38
 2.5 with sigma of 0.01
 C46-C47 \\sim C47-C48
 with sigma of 0.02
3. Rigid bond restraints
 O4, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C46 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C37 \\sim C38: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C27 \\sim C30 \\sim C40 \\sim C41 \\sim C43 \\sim C42 \\sim C44 \\sim C45 \\sim
C48 \\sim C47 \\sim C46: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
C34 \\sim C36: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C38 \\sim C39: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
O4 \\sim C27: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
5. Rigid body (RIGU) restrains
 C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C38(H38), C47(H47)
6.c X=CH2 refined with riding coordinates:
 C39(H39A,H39B), C46(H46A,H46B)
;
_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 0.68981(8) 0.33171(6) 0.43045(3) 0.0580(3) Uani 1 1 d . . . . .
O1 O 0.7752(4) 0.4591(3) 0.37022(14) 0.0694(10) Uani 1 1 d . . . . .
O2 O 0.4878(4) 0.3259(3) 0.39552(15) 0.0666(9) Uani 1 1 d . . . . .
N2 N 0.7310(4) 0.4781(3) 0.47043(17) 0.0544(10) Uani 1 1 d . . . . .
N5 N 0.7092(5) 0.1594(4) 0.40179(16) 0.0574(10) Uani 1 1 d . . . . .
N6 N 0.9181(4) 0.2308(3) 0.45183(16) 0.0555(10) Uani 1 1 d . . . . .
N1 N 0.8041(5) 0.5699(4) 0.44027(17) 0.0622(11) Uani 1 1 d . . . . .
N4 N 0.5946(5) 0.1343(4) 0.37444(17) 0.0615(11) Uani 1 1 d . . . . .
N3 N 0.6012(4) 0.2900(4) 0.51681(17) 0.0590(11) Uani 1 1 d . . . . .
C1 C 0.3564(6) 0.2205(4) 0.34257(19) 0.0563(12) Uani 1 1 d . . . . .
C2 C 0.8219(5) 0.5487(4) 0.3875(2) 0.0573(12) Uani 1 1 d . . . . .
C3 C 0.6231(5) 0.3725(4) 0.5495(2) 0.0553(12) Uani 1 1 d . . . . .
O4 O -0.0109(5) 0.1830(5) 0.2597(2) 0.1148(16) Uani 1 1 d . U . . .
C4 C 0.4860(5) 0.2296(4) 0.37280(19) 0.0552(12) Uani 1 1 d . . . . .
C5 C 0.6966(6) 0.4754(4) 0.5226(2) 0.0607(13) Uani 1 1 d . . . . .
H5 H 0.717919 0.536285 0.541729 0.073 Uiso 1 1 calc R U . . .
C6 C 0.3552(6) 0.1230(5) 0.3128(2) 0.0690(14) Uani 1 1 d . . . . .
H6 H 0.439323 0.063576 0.311188 0.083 Uiso 1 1 calc R U . . .
C7 C 0.9517(5) 0.1218(4) 0.43188(19) 0.0523(11) Uani 1 1 d . . . . .
C8 C 0.8983(6) 0.6361(5) 0.3477(2) 0.0642(13) Uani 1 1 d . . . . .
O3 O 1.1186(6) 0.8754(5) 0.23150(19) 0.1182(18) Uani 1 1 d . . . . .
C9 C 0.8334(6) 0.0861(5) 0.4050(2) 0.0615(13) Uani 1 1 d . . . . .
H9 H 0.846204 0.012228 0.390451 0.074 Uiso 1 1 calc R U . . .
C10 C 1.1616(6) 0.2004(5) 0.4859(2) 0.0678(14) Uani 1 1 d . . . . .
H10 H 1.230575 0.228656 0.505183 0.081 Uiso 1 1 calc R U . . .
C11 C 1.1964(6) 0.0922(5) 0.4646(2) 0.0697(14) Uani 1 1 d . . . . .
H11 H 1.290982 0.046435 0.468231 0.084 Uiso 1 1 calc R U . . .
C12 C 1.0224(5) 0.2665(5) 0.4784(2) 0.0624(13) Uani 1 1 d . . . . .
H12 H 0.999517 0.340668 0.492678 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5805(7) 0.3572(5) 0.6055(2) 0.0764(16) Uani 1 1 d . . . . .
H13 H 0.597792 0.414934 0.627156 0.092 Uiso 1 1 calc R U . . .
C14 C 0.5348(6) 0.1929(5) 0.5404(3) 0.0671(14) Uani 1 1 d . . . . .
H14 H 0.517411 0.136229 0.518205 0.081 Uiso 1 1 calc R U . . .
C15 C 0.2301(6) 0.3082(5) 0.3429(2) 0.0677(14) Uani 1 1 d . . . . .
H15 H 0.229426 0.374953 0.361818 0.081 Uiso 1 1 calc R U . . .
C16 C 1.0901(6) 0.0513(5) 0.4374(2) 0.0663(14) Uani 1 1 d . . . . .
H16 H 1.111603 -0.022789 0.423029 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2316(7) 0.1134(6) 0.2859(2) 0.0794(17) Uani 1 1 d . . . . .
H17 H 0.232569 0.047671 0.266274 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1060(7) 0.2011(6) 0.2878(2) 0.0776(16) Uani 1 1 d . . . . .
C19 C 0.4907(7) 0.1721(5) 0.5956(3) 0.0827(17) Uani 1 1 d . . . . .
H19 H 0.446585 0.102261 0.610452 0.099 Uiso 1 1 calc R U . . .
C20 C 0.1053(6) 0.2997(6) 0.3161(2) 0.0755(16) Uani 1 1 d . . . . .
H20 H 0.021699 0.359702 0.317098 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5131(7) 0.2568(6) 0.6285(3) 0.0861(18) Uani 1 1 d . . . . .
H21 H 0.482781 0.245786 0.665928 0.103 Uiso 1 1 calc R U . . .
C22 C 1.0419(8) 0.7961(6) 0.2682(3) 0.094(2) Uani 1 1 d . . . . .
C23 C 0.8946(8) 0.6324(6) 0.2924(3) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.841688 0.574873 0.281516 0.116 Uiso 1 1 calc R U . . .
C24 C 0.9796(8) 0.7222(6) 0.3618(3) 0.095(2) Uani 1 1 d . . . . .
H24 H 0.987548 0.726228 0.398702 0.114 Uiso 1 1 calc R U . . .
C25 C 0.9654(9) 0.7094(7) 0.2529(3) 0.107(2) Uani 1 1 d . . . . .
H25 H 0.961697 0.703249 0.215940 0.128 Uiso 1 1 calc R U . . .
C26 C 1.0485(9) 0.8014(7) 0.3228(3) 0.114(3) Uani 1 1 d . . . . .
H26 H 1.100561 0.859687 0.333495 0.136 Uiso 1 1 calc R U . . .
C27 C -0.1452(9) 0.2609(10) 0.2620(4) 0.147(2) Uani 1 1 d . U . . .
H27A H -0.127377 0.341393 0.243768 0.176 Uiso 1 1 calc R U . . .
H27B H -0.181017 0.268542 0.300102 0.176 Uiso 1 1 calc R U . . .
C28 C 1.0991(10) 0.8848(7) 0.1754(3) 0.119(3) Uani 1 1 d . . . . .
H28A H 0.991690 0.902028 0.170197 0.143 Uiso 1 1 calc R U . . .
H28B H 1.138228 0.807911 0.161632 0.143 Uiso 1 1 calc R U . . .
C29 C 1.1820(10) 0.9858(8) 0.1442(3) 0.123(3) Uani 1 1 d . . . . .
H29A H 1.288282 0.970106 0.151074 0.148 Uiso 1 1 calc R U . . .
H29B H 1.139776 1.062838 0.157242 0.148 Uiso 1 1 calc R U . . .
C30 C -0.2636(12) 0.2150(13) 0.2354(4) 0.192(3) Uani 1 1 d D U . . .
H30A H -0.360489 0.264097 0.242968 0.231 Uiso 1 1 calc R U . . .
H30B H -0.273514 0.131246 0.251211 0.231 Uiso 1 1 calc R U . . .
C31 C 1.1700(12) 0.9958(9) 0.0834(4) 0.152(4) Uani 1 1 d . . . . .
H31A H 1.212286 0.918385 0.070715 0.182 Uiso 1 1 calc R U . . .
H31B H 1.063374 1.010196 0.076941 0.182 Uiso 1 1 calc R U . . .
C32 C 1.2494(13) 1.0951(11) 0.0506(3) 0.169(4) Uani 1 1 d D . . . .
H32A H 1.355469 1.081826 0.057771 0.203 Uiso 1 1 calc R U . . .
H32B H 1.205340 1.172759 0.062665 0.203 Uiso 1 1 calc R U . . .
C33 C 1.2403(15) 1.1031(12) -0.0114(4) 0.198(5) Uani 1 1 d D . . . .
H33A H 1.284368 1.025690 -0.023719 0.238 Uiso 1 1 calc R U . . .
H33B H 1.134435 1.117247 -0.018862 0.238 Uiso 1 1 calc R U . . .
C34 C 1.3202(18) 1.2035(14) -0.1045(5) 0.247(6) Uani 1 1 d D U . . .
H34A H 1.216390 1.218261 -0.114353 0.296 Uiso 1 1 calc R U . . .
H34B H 1.366408 1.124937 -0.115053 0.296 Uiso 1 1 calc R U . . .
C35 C 1.3232(16) 1.2050(13) -0.0431(4) 0.222(6) Uani 1 1 d D . . . .
H35A H 1.427623 1.194089 -0.034102 0.267 Uiso 1 1 calc R U . . .
H35B H 1.274772 1.283316 -0.032986 0.267 Uiso 1 1 calc R U . . .
C36 C 1.4106(18) 1.3057(15) -0.1333(5) 0.257(6) Uani 1 1 d D U . . .
H36A H 1.359877 1.384608 -0.124740 0.309 Uiso 1 1 calc R U . . .
H36B H 1.511609 1.294250 -0.120930 0.309 Uiso 1 1 calc R U . . .
C37 C 1.421(2) 1.3008(16) -0.1949(6) 0.298(8) Uani 1 1 d D U . . .
H37A H 1.325895 1.336164 -0.209138 0.358 Uiso 1 1 calc R U . . .
H37B H 1.442683 1.216554 -0.202443 0.358 Uiso 1 1 calc R U . . .
C38 C 1.5501(16) 1.374(2) -0.2226(6) 0.310(8) Uani 1 1 d D U . . .
H38 H 1.650334 1.345316 -0.216035 0.372 Uiso 1 1 calc R U . . .
C39 C 1.520(2) 1.4723(16) -0.2544(9) 0.346(9) Uani 1 1 d D U . . .
H39A H 1.419893 1.500736 -0.261022 0.416 Uiso 1 1 calc R U . . .
H39B H 1.598202 1.516026 -0.271085 0.416 Uiso 1 1 calc R U . . .
C40 C -0.2269(14) 0.2196(15) 0.1748(5) 0.233(3) Uani 1 1 d D U . . .
H40A H -0.149873 0.152186 0.166928 0.279 Uiso 1 1 calc R U . . .
H40B H -0.186112 0.295430 0.160396 0.279 Uiso 1 1 calc R U . . .
C41 C -0.3693(16) 0.2116(17) 0.1463(6) 0.262(3) Uani 1 1 d D U . . .
H41A H -0.409462 0.135269 0.160110 0.314 Uiso 1 1 calc R U . . .
H41B H -0.447030 0.278509 0.154338 0.314 Uiso 1 1 calc R U . . .
C42 C -0.287(2) 0.3436(16) 0.0589(7) 0.283(4) Uani 1 1 d D U . . .
H42A H -0.193929 0.361021 0.071613 0.340 Uiso 1 1 calc R U . . .
H42B H -0.368124 0.408830 0.065625 0.340 Uiso 1 1 calc R U . . .
C43 C -0.3291(19) 0.2183(16) 0.0838(6) 0.281(4) Uani 1 1 d D U . . .
H43A H -0.244443 0.156302 0.076212 0.337 Uiso 1 1 calc R U . . .
H43B H -0.415318 0.201061 0.066877 0.337 Uiso 1 1 calc R U . . .
C44 C -0.265(2) 0.3203(17) -0.0015(7) 0.295(4) Uani 1 1 d D U . . .
H44A H -0.187408 0.251922 -0.007778 0.354 Uiso 1 1 calc R U . . .
H44B H -0.358797 0.307649 -0.014814 0.354 Uiso 1 1 calc R U . . .
C45 C -0.212(2) 0.4435(17) -0.0265(7) 0.301(4) Uani 1 1 d D U . . .
H45A H -0.291040 0.511469 -0.021676 0.361 Uiso 1 1 calc R U . . .
H45B H -0.120604 0.457753 -0.011913 0.361 Uiso 1 1 calc R U . . .
C46 C -0.182(2) 0.5807(19) -0.1529(8) 0.327(6) Uani 1 1 d D U . . .
H46A H -0.260023 0.544560 -0.163698 0.393 Uiso 1 1 calc R U . . .
H46B H -0.152598 0.652220 -0.172947 0.393 Uiso 1 1 calc R U . . .
C47 C -0.111(2) 0.5287(19) -0.1077(8) 0.309(4) Uani 1 1 d D U . . .
H47 H -0.032327 0.557448 -0.093546 0.371 Uiso 1 1 calc R U . . .
C48 C -0.183(2) 0.4190(18) -0.0857(7) 0.309(4) Uani 1 1 d D U . . .
H48A H -0.114344 0.344363 -0.089883 0.370 Uiso 1 1 calc R U . . .
H48B H -0.275944 0.416409 -0.101986 0.370 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 2.062(4) . ?
Fe1 O2 2.097(3) . ?
Fe1 N2 2.111(4) . ?
Fe1 N5 2.113(4) . ?
Fe1 N6 2.265(4) . ?
Fe1 N3 2.199(4) . ?
O1 C2 1.275(5) . ?
O2 C4 1.279(5) . ?
N2 N1 1.373(5) . ?
N2 C5 1.287(6) . ?
N5 N4 1.367(5) . ?
N5 C9 1.284(6) . ?
N6 C7 1.355(5) . ?
N6 C12 1.328(6) . ?
N1 C2 1.344(6) . ?
N4 C4 1.333(6) . ?
N3 C3 1.350(6) . ?
N3 C14 1.333(6) . ?
C1 C4 1.468(7) . ?
C1 C6 1.394(6) . ?
C1 C15 1.384(7) . ?
C2 C8 1.463(7) . ?
C3 C5 1.441(7) . ?
C3 C13 1.385(7) . ?
O4 C18 1.366(6) . ?
O4 C27 1.378(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C17 1.375(7) . ?
C7 C9 1.435(6) . ?
C7 C16 1.377(7) . ?
C8 C23 1.377(8) . ?
C8 C24 1.380(7) . ?
O3 C22 1.367(7) . ?
O3 C28 1.404(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.364(7) . ?
C10 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C11 C16 1.380(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C21 1.365(8) . ?
C14 H14 0.9300 . ?
C14 C19 1.374(8) . ?
C15 H15 0.9300 . ?
C15 C20 1.378(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.381(8) . ?
C18 C20 1.381(8) . ?
C19 H19 0.9300 . ?
C19 C21 1.375(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C25 1.371(8) . ?
C22 C26 1.367(9) . ?
C23 H23 0.9300 . ?
C23 C25 1.364(8) . ?
C24 H24 0.9300 . ?
C24 C26 1.364(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.485(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.503(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C31 1.505(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C40 1.493(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.488(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.532(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C35 1.516(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.523(9) . ?
C34 C36 1.531(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.522(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.538(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.273(9) . ?
C39 H39A 0.9300 . ?
C39 H39B 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.539(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C43 1.537(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.522(9) . ?
C42 C44 1.538(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.533(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C48 1.512(9) . ?
C46 H46A 0.9300 . ?
C46 H46B 0.9300 . ?
C46 C47 1.365(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.464(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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 96.24(14) . . ?
O1 Fe1 N2 73.49(14) . . ?
O1 Fe1 N5 110.49(14) . . ?
O1 Fe1 N6 96.14(14) . . ?
O1 Fe1 N3 146.97(14) . . ?
O2 Fe1 N2 123.95(14) . . ?
O2 Fe1 N5 73.39(14) . . ?
O2 Fe1 N6 146.65(13) . . ?
O2 Fe1 N3 97.27(14) . . ?
N2 Fe1 N5 162.32(15) . . ?
N2 Fe1 N6 89.28(14) . . ?
N2 Fe1 N3 73.95(15) . . ?
N5 Fe1 N6 73.27(15) . . ?
N5 Fe1 N3 102.22(15) . . ?
N3 Fe1 N6 88.83(14) . . ?
C2 O1 Fe1 115.3(3) . . ?
C4 O2 Fe1 114.2(3) . . ?
N1 N2 Fe1 118.4(3) . . ?
C5 N2 Fe1 119.8(3) . . ?
C5 N2 N1 121.7(4) . . ?
N4 N5 Fe1 118.5(3) . . ?
C9 N5 Fe1 120.0(3) . . ?
C9 N5 N4 121.1(4) . . ?
C7 N6 Fe1 113.3(3) . . ?
C12 N6 Fe1 129.0(3) . . ?
C12 N6 C7 117.6(4) . . ?
C2 N1 N2 107.8(4) . . ?
C4 N4 N5 108.9(4) . . ?
C3 N3 Fe1 114.4(3) . . ?
C14 N3 Fe1 128.2(4) . . ?
C14 N3 C3 117.4(5) . . ?
C6 C1 C4 121.4(5) . . ?
C15 C1 C4 121.1(4) . . ?
C15 C1 C6 117.5(5) . . ?
O1 C2 N1 124.4(5) . . ?
O1 C2 C8 118.5(4) . . ?
N1 C2 C8 117.2(4) . . ?
N3 C3 C5 115.7(4) . . ?
N3 C3 C13 121.9(5) . . ?
C13 C3 C5 122.4(4) . . ?
C18 O4 C27 120.2(6) . . ?
O2 C4 N4 124.7(4) . . ?
O2 C4 C1 119.1(4) . . ?
N4 C4 C1 116.2(4) . . ?
N2 C5 C3 116.1(4) . . ?
N2 C5 H5 122.0 . . ?
C3 C5 H5 122.0 . . ?
C1 C6 H6 119.5 . . ?
C17 C6 C1 121.0(5) . . ?
C17 C6 H6 119.5 . . ?
N6 C7 C9 115.3(4) . . ?
N6 C7 C16 121.6(4) . . ?
C16 C7 C9 123.1(4) . . ?
C23 C8 C2 119.5(5) . . ?
C23 C8 C24 116.4(5) . . ?
C24 C8 C2 124.0(5) . . ?
C22 O3 C28 119.5(5) . . ?
N5 C9 C7 117.9(4) . . ?
N5 C9 H9 121.1 . . ?
C7 C9 H9 121.1 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C12 118.4(5) . . ?
C12 C10 H10 120.8 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C16 119.4(5) . . ?
C16 C11 H11 120.3 . . ?
N6 C12 C10 123.8(5) . . ?
N6 C12 H12 118.1 . . ?
C10 C12 H12 118.1 . . ?
C3 C13 H13 120.3 . . ?
C21 C13 C3 119.4(5) . . ?
C21 C13 H13 120.3 . . ?
N3 C14 H14 118.2 . . ?
N3 C14 C19 123.6(5) . . ?
C19 C14 H14 118.2 . . ?
C1 C15 H15 119.0 . . ?
C20 C15 C1 122.1(5) . . ?
C20 C15 H15 119.0 . . ?
C7 C16 C11 119.1(5) . . ?
C7 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
C6 C17 H17 119.9 . . ?
C6 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
O4 C18 C17 115.7(5) . . ?
O4 C18 C20 124.4(6) . . ?
C17 C18 C20 119.9(5) . . ?
C14 C19 H19 120.7 . . ?
C14 C19 C21 118.6(5) . . ?
C21 C19 H19 120.7 . . ?
C15 C20 C18 119.2(5) . . ?
C15 C20 H20 120.4 . . ?
C18 C20 H20 120.4 . . ?
C13 C21 C19 119.1(6) . . ?
C13 C21 H21 120.4 . . ?
C19 C21 H21 120.4 . . ?
O3 C22 C25 123.4(6) . . ?
O3 C22 C26 117.4(6) . . ?
C26 C22 C25 119.1(6) . . ?
C8 C23 H23 118.6 . . ?
C25 C23 C8 122.8(6) . . ?
C25 C23 H23 118.6 . . ?
C8 C24 H24 119.3 . . ?
C26 C24 C8 121.4(6) . . ?
C26 C24 H24 119.3 . . ?
C22 C25 H25 120.3 . . ?
C23 C25 C22 119.4(6) . . ?
C23 C25 H25 120.3 . . ?
C22 C26 H26 119.6 . . ?
C24 C26 C22 120.8(6) . . ?
C24 C26 H26 119.6 . . ?
O4 C27 H27A 109.4 . . ?
O4 C27 H27B 109.4 . . ?
O4 C27 C30 111.3(9) . . ?
H27A C27 H27B 108.0 . . ?
C30 C27 H27A 109.4 . . ?
C30 C27 H27B 109.4 . . ?
O3 C28 H28A 109.7 . . ?
O3 C28 H28B 109.7 . . ?
O3 C28 C29 109.7(6) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C28 C29 C31 111.6(7) . . ?
H29A C29 H29B 108.0 . . ?
C31 C29 H29A 109.3 . . ?
C31 C29 H29B 109.3 . . ?
C27 C30 H30A 109.2 . . ?
C27 C30 H30B 109.2 . . ?
C27 C30 C40 112.3(9) . . ?
H30A C30 H30B 107.9 . . ?
C40 C30 H30A 109.2 . . ?
C40 C30 H30B 109.2 . . ?
C29 C31 H31A 108.8 . . ?
C29 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C29 113.8(8) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.7(8) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C33 C32 111.9(9) . . ?
C35 C33 H33A 109.2 . . ?
C35 C33 H33B 109.2 . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
C35 C34 C36 106.4(10) . . ?
C36 C34 H34A 110.5 . . ?
C36 C34 H34B 110.5 . . ?
C33 C35 C34 109.9(9) . . ?
C33 C35 H35A 109.7 . . ?
C33 C35 H35B 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C34 C36 H36A 110.1 . . ?
C34 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 C34 108.1(11) . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C36 C37 C38 108.4(9) . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(12) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39A 120.0 . . ?
C38 C39 H39B 120.0 . . ?
H39A C39 H39B 120.0 . . ?
C30 C40 H40A 109.4 . . ?
C30 C40 H40B 109.4 . . ?
C30 C40 C41 111.1(10) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C43 C41 C40 110.0(12) . . ?
C43 C41 H41A 109.7 . . ?
C43 C41 H41B 109.7 . . ?
H42A C42 H42B 109.8 . . ?
C43 C42 H42A 112.2 . . ?
C43 C42 H42B 112.2 . . ?
C43 C42 C44 97.6(13) . . ?
C44 C42 H42A 112.2 . . ?
C44 C42 H42B 112.2 . . ?
C41 C43 H43A 109.3 . . ?
C41 C43 H43B 109.3 . . ?
C42 C43 C41 111.7(15) . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C42 C44 H44A 112.2 . . ?
C42 C44 H44B 112.2 . . ?
H44A C44 H44B 109.8 . . ?
C45 C44 C42 97.9(14) . . ?
C45 C44 H44A 112.2 . . ?
C45 C44 H44B 112.2 . . ?
C44 C45 H45A 112.1 . . ?
C44 C45 H45B 112.1 . . ?
H45A C45 H45B 109.8 . . ?
C48 C45 C44 98.3(14) . . ?
C48 C45 H45A 112.1 . . ?
C48 C45 H45B 112.1 . . ?
H46A C46 H46B 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C47 C46 H46B 120.0 . . ?
C46 C47 H47 126.7 . . ?
C46 C47 C48 106.7(16) . . ?
C48 C47 H47 126.7 . . ?
C45 C48 H48A 112.2 . . ?
C45 C48 H48B 112.2 . . ?
C47 C48 C45 97.8(15) . . ?
C47 C48 H48A 112.2 . . ?
C47 C48 H48B 112.2 . . ?
H48A C48 H48B 109.8 . . ?

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 C2 N1 -7.1(6) . . . . ?
Fe1 O1 C2 C8 173.8(3) . . . . ?
Fe1 O2 C4 N4 5.8(6) . . . . ?
Fe1 O2 C4 C1 -174.4(3) . . . . ?
Fe1 N2 N1 C2 5.6(5) . . . . ?
Fe1 N2 C5 C3 -3.3(6) . . . . ?
Fe1 N5 N4 C4 -1.6(5) . . . . ?
Fe1 N5 C9 C7 4.2(6) . . . . ?
Fe1 N6 C7 C9 -4.7(5) . . . . ?
Fe1 N6 C7 C16 175.4(4) . . . . ?
Fe1 N6 C12 C10 -175.6(4) . . . . ?
Fe1 N3 C3 C5 1.6(5) . . . . ?
Fe1 N3 C3 C13 -177.0(4) . . . . ?
Fe1 N3 C14 C19 176.3(4) . . . . ?
O1 C2 C8 C23 11.2(8) . . . . ?
O1 C2 C8 C24 -166.9(6) . . . . ?
N2 N1 C2 O1 1.0(7) . . . . ?
N2 N1 C2 C8 -179.9(4) . . . . ?
N5 N4 C4 O2 -2.9(7) . . . . ?
N5 N4 C4 C1 177.3(4) . . . . ?
N6 C7 C9 N5 0.7(7) . . . . ?
N6 C7 C16 C11 0.8(8) . . . . ?
N1 N2 C5 C3 -178.6(4) . . . . ?
N1 C2 C8 C23 -167.9(5) . . . . ?
N1 C2 C8 C24 14.0(8) . . . . ?
N4 N5 C9 C7 176.7(4) . . . . ?
N3 C3 C5 N2 1.0(7) . . . . ?
N3 C3 C13 C21 -0.7(8) . . . . ?
N3 C14 C19 C21 1.3(9) . . . . ?
C1 C6 C17 C18 0.2(9) . . . . ?
C1 C15 C20 C18 -0.3(9) . . . . ?
C2 C8 C23 C25 -178.8(7) . . . . ?
C2 C8 C24 C26 180.0(6) . . . . ?
C3 N3 C14 C19 -1.1(7) . . . . ?
C3 C13 C21 C19 0.8(9) . . . . ?
O4 C18 C20 C15 180.0(6) . . . . ?
O4 C27 C30 C40 -68.1(14) . . . . ?
C4 C1 C6 C17 178.2(5) . . . . ?
C4 C1 C15 C20 -178.1(5) . . . . ?
C5 N2 N1 C2 -179.0(4) . . . . ?
C5 C3 C13 C21 -179.1(5) . . . . ?
C6 C1 C4 O2 174.0(4) . . . . ?
C6 C1 C4 N4 -6.2(7) . . . . ?
C6 C1 C15 C20 1.4(8) . . . . ?
C6 C17 C18 O4 -179.9(5) . . . . ?
C6 C17 C18 C20 1.0(10) . . . . ?
C7 N6 C12 C10 1.0(8) . . . . ?
C8 C23 C25 C22 -1.0(13) . . . . ?
C8 C24 C26 C22 -1.5(13) . . . . ?
O3 C22 C25 C23 178.6(7) . . . . ?
O3 C22 C26 C24 -177.5(7) . . . . ?
O3 C28 C29 C31 177.5(8) . . . . ?
C9 N5 N4 C4 -174.2(5) . . . . ?
C9 C7 C16 C11 -179.1(5) . . . . ?
C10 C11 C16 C7 0.9(8) . . . . ?
C11 C10 C12 N6 0.7(9) . . . . ?
C12 N6 C7 C9 178.2(4) . . . . ?
C12 N6 C7 C16 -1.7(7) . . . . ?
C12 C10 C11 C16 -1.6(8) . . . . ?
C13 C3 C5 N2 179.6(5) . . . . ?
C14 N3 C3 C5 179.4(4) . . . . ?
C14 N3 C3 C13 0.8(7) . . . . ?
C14 C19 C21 C13 -1.1(9) . . . . ?
C15 C1 C4 O2 -6.5(7) . . . . ?
C15 C1 C4 N4 173.3(5) . . . . ?
C15 C1 C6 C17 -1.4(8) . . . . ?
C16 C7 C9 N5 -179.4(5) . . . . ?
C17 C18 C20 C15 -1.0(9) . . . . ?
C18 O4 C27 C30 -172.0(7) . . . . ?
C22 O3 C28 C29 174.4(7) . . . . ?
C23 C8 C24 C26 1.9(10) . . . . ?
C24 C8 C23 C25 -0.6(11) . . . . ?
C25 C22 C26 C24 -0.3(13) . . . . ?
C26 C22 C25 C23 1.5(13) . . . . ?
C27 O4 C18 C17 175.7(7) . . . . ?
C27 O4 C18 C20 -5.2(11) . . . . ?
C27 C30 C40 C41 -162.0(13) . . . . ?
C28 O3 C22 C25 11.3(12) . . . . ?
C28 O3 C22 C26 -171.6(8) . . . . ?
C28 C29 C31 C32 179.6(9) . . . . ?
C29 C31 C32 C33 178.6(10) . . . . ?
C30 C40 C41 C43 179.2(14) . . . . ?
C31 C32 C33 C35 -179.7(11) . . . . ?
C32 C33 C35 C34 176.1(12) . . . . ?
C34 C36 C37 C38 -162.7(14) . . . . ?
C35 C34 C36 C37 175.5(14) . . . . ?
C36 C34 C35 C33 -178.0(12) . . . . ?
C36 C37 C38 C39 -113(2) . . . . ?
C40 C41 C43 C42 -67(2) . . . . ?
C42 C44 C45 C48 177.4(14) . . . . ?
C43 C42 C44 C45 -176.6(14) . . . . ?
C44 C42 C43 C41 -176.7(12) . . . . ?
C44 C45 C48 C47 -171.8(14) . . . . ?
C46 C47 C48 C45 -130(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Fe-C11-350K
_database_code_depnum_ccdc_archive 'CCDC 2105603'
loop_
_audit_author_name
_audit_author_address
'Shuting Liu'
;Changchun Institute of Applied Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H60 Fe N6 O4'
_chemical_formula_sum            'C48 H60 Fe N6 O4'
_chemical_formula_weight         840.87
_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      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                   9.1950(4)
_cell_length_b                   11.1984(5)
_cell_length_c                   23.1034(11)
_cell_angle_alpha                87.452(2)
_cell_angle_beta                 87.594(2)
_cell_angle_gamma                84.078(2)
_cell_volume                     2362.23(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    350.0
_cell_measurement_theta_max      26.069
_cell_measurement_theta_min      2.428
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26931
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.082
_diffrn_reflns_theta_min         1.999
_diffrn_ambient_temperature      350.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5606
_reflns_number_total             9253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.343
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9253
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.093
_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)+(0.0942P)²+0.9062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C44-C40
 1.54 with sigma of 0.01
 C43-C46
 1.54 with sigma of 0.01
 C47-C46
 1.52 with sigma of 0.01
 C44-C48
 1.32 with sigma of 0.01
3. Rigid bond restraints
 N5, Fe1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C47 \\sim C46: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
C44 \\sim C48: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3.8A
Uanis(C32) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C26(H26), C31(H31),
  C32(H32), C42(H42), C44(H44), C46(H46)
5.c X=CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B)
;
_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 -0.20241(6) 0.68847(4) 0.07788(2) 0.0624(2) Uani 1 1 d . U . . .
O1 O -0.0018(3) 0.6967(2) 0.11403(11) 0.0767(7) Uani 1 1 d . . . . .
O2 O -0.2837(3) 0.5796(2) 0.14153(10) 0.0786(7) Uani 1 1 d . . . . .
N6 N -0.1169(3) 0.7165(3) -0.00793(13) 0.0701(8) Uani 1 1 d . . . . .
N3 N -0.4155(3) 0.7744(3) 0.05287(12) 0.0655(7) Uani 1 1 d . . . . .
N2 N -0.2113(3) 0.8579(3) 0.10777(12) 0.0614(7) Uani 1 1 d . . . . .
N1 N -0.0935(3) 0.8902(3) 0.13549(12) 0.0660(8) Uani 1 1 d . . . . .
O3 O 0.5221(3) 0.8763(3) 0.24853(13) 0.0965(9) Uani 1 1 d . . . . .
N5 N -0.2300(3) 0.5336(3) 0.03854(13) 0.0696(8) Uani 1 1 d . U . . .
N4 N -0.2941(4) 0.4442(3) 0.06988(14) 0.0833(10) Uani 1 1 d . . . . .
C1 C 0.0094(4) 0.7975(3) 0.13647(14) 0.0636(9) Uani 1 1 d . . . . .
C2 C 0.1449(4) 0.8156(4) 0.16612(14) 0.0660(9) Uani 1 1 d . . . . .
C3 C -0.1267(5) 0.6243(4) -0.04284(17) 0.0784(11) Uani 1 1 d . . . . .
C4 C -0.5195(4) 0.7296(4) 0.02396(16) 0.0759(10) Uani 1 1 d . . . . .
H4 H -0.499906 0.652879 0.009885 0.091 Uiso 1 1 calc R U . . .
C5 C -0.4467(4) 0.8865(3) 0.07290(14) 0.0626(9) Uani 1 1 d . . . . .
C6 C -0.3281(4) 0.9304(3) 0.10280(15) 0.0680(9) Uani 1 1 d . . . . .
H6 H -0.336295 1.006811 0.117531 0.082 Uiso 1 1 calc R U . . .
C7 C -0.3160(4) 0.4796(4) 0.12420(16) 0.0722(10) Uani 1 1 d . . . . .
O4 O -0.5636(5) 0.1672(3) 0.28880(14) 0.1471(17) Uani 1 1 d . . . . .
C8 C -0.6535(4) 0.7914(5) 0.01407(18) 0.0831(12) Uani 1 1 d . . . . .
H8 H -0.721932 0.757603 -0.006904 0.100 Uiso 1 1 calc R U . . .
C9 C -0.0562(4) 0.8120(4) -0.0299(2) 0.0838(12) Uani 1 1 d . . . . .
H9 H -0.047422 0.874920 -0.005728 0.101 Uiso 1 1 calc R U . . .
C10 C 0.2633(4) 0.7284(4) 0.16629(16) 0.0729(10) Uani 1 1 d . . . . .
H10 H 0.256460 0.656830 0.148092 0.088 Uiso 1 1 calc R U . . .
C11 C -0.1912(5) 0.5229(4) -0.01540(17) 0.0880(13) Uani 1 1 d . . . . .
H11 H -0.203849 0.454474 -0.035276 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2851(5) 0.9381(4) 0.22116(18) 0.0826(11) Uani 1 1 d . . . . .
H12 H 0.291859 1.009058 0.239867 0.099 Uiso 1 1 calc R U . . .
C13 C 0.3913(4) 0.7448(4) 0.19280(16) 0.0758(10) Uani 1 1 d . . . . .
H13 H 0.469742 0.685344 0.191941 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4023(4) 0.8504(4) 0.22065(16) 0.0756(10) Uani 1 1 d . . . . .
C15 C 0.1586(4) 0.9216(4) 0.19432(16) 0.0764(10) Uani 1 1 d . . . . .
H15 H 0.080990 0.981846 0.194895 0.092 Uiso 1 1 calc R U . . .
C16 C -0.5814(4) 0.9520(4) 0.06500(17) 0.0787(11) Uani 1 1 d . . . . .
H16 H -0.601106 1.028270 0.079619 0.094 Uiso 1 1 calc R U . . .
C17 C -0.3997(5) 0.4266(4) 0.22405(17) 0.0915(13) Uani 1 1 d . . . . .
H17 H -0.370284 0.499055 0.234986 0.110 Uiso 1 1 calc R U . . .
C18 C -0.6849(5) 0.9028(5) 0.03537(19) 0.0877(12) Uani 1 1 d . . . . .
H18 H -0.776003 0.945219 0.029856 0.105 Uiso 1 1 calc R U . . .
C19 C -0.0059(5) 0.8224(5) -0.0862(2) 0.1064(16) Uani 1 1 d . . . . .
H19 H 0.034043 0.891600 -0.099981 0.128 Uiso 1 1 calc R U . . .
C20 C -0.3814(5) 0.3979(4) 0.16732(18) 0.0818(11) Uani 1 1 d . . . . .
C21 C 0.6417(5) 0.7859(4) 0.25359(18) 0.0855(12) Uani 1 1 d . . . . .
H21A H 0.681113 0.764699 0.215390 0.103 Uiso 1 1 calc R U . . .
H21B H 0.609240 0.714430 0.273214 0.103 Uiso 1 1 calc R U . . .
C22 C -0.4598(6) 0.3529(4) 0.26594(18) 0.0999(15) Uani 1 1 d . . . . .
H22 H -0.471083 0.376528 0.304087 0.120 Uiso 1 1 calc R U . . .
C23 C 0.8861(5) 0.7410(5) 0.29560(19) 0.0973(14) Uani 1 1 d . . . . .
H23A H 0.928251 0.720878 0.257637 0.117 Uiso 1 1 calc R U . . .
H23B H 0.851043 0.668712 0.313379 0.117 Uiso 1 1 calc R U . . .
C24 C -0.5022(6) 0.2467(4) 0.2516(2) 0.1115(18) Uani 1 1 d . . . . .
C25 C 0.7574(5) 0.8334(5) 0.2876(2) 0.0940(13) Uani 1 1 d . . . . .
H25A H 0.789768 0.904342 0.267501 0.113 Uiso 1 1 calc R U . . .
H25B H 0.716140 0.856584 0.325303 0.113 Uiso 1 1 calc R U . . .
C26 C -0.0757(6) 0.6291(5) -0.1001(2) 0.1147(17) Uani 1 1 d . . . . .
H26 H -0.082156 0.564852 -0.123747 0.138 Uiso 1 1 calc R U . . .
C27 C 1.3806(6) 0.6151(6) 0.3770(2) 0.1257(19) Uani 1 1 d . . . . .
H27A H 1.344521 0.541044 0.392185 0.151 Uiso 1 1 calc R U . . .
H27B H 1.420861 0.600976 0.338141 0.151 Uiso 1 1 calc R U . . .
C28 C 1.0069(5) 0.7777(5) 0.3322(2) 0.1052(15) Uani 1 1 d . . . . .
H28A H 1.041326 0.850955 0.315234 0.126 Uiso 1 1 calc R U . . .
H28B H 0.966720 0.794861 0.370804 0.126 Uiso 1 1 calc R U . . .
C29 C 1.1356(5) 0.6818(5) 0.3370(2) 0.1119(16) Uani 1 1 d . . . . .
H29A H 1.099614 0.608003 0.352525 0.134 Uiso 1 1 calc R U . . .
H29B H 1.176513 0.666564 0.298302 0.134 Uiso 1 1 calc R U . . .
C30 C 1.2538(6) 0.7112(6) 0.3735(2) 0.1194(18) Uani 1 1 d . . . . .
H30A H 1.213539 0.725408 0.412319 0.143 Uiso 1 1 calc R U . . .
H30B H 1.289698 0.785156 0.358168 0.143 Uiso 1 1 calc R U . . .
C31 C -0.0152(7) 0.7304(6) -0.1216(2) 0.126(2) Uani 1 1 d . . . . .
H31 H 0.019035 0.735554 -0.159956 0.152 Uiso 1 1 calc R U . . .
C32 C -0.4255(8) 0.2898(5) 0.1532(2) 0.142(2) Uani 1 1 d . U . . .
H32 H -0.414684 0.266506 0.115039 0.170 Uiso 1 1 calc R U . . .
C33 C -0.6425(7) 0.0829(5) 0.3777(2) 0.129(2) Uani 1 1 d . . . . .
H33A H -0.570079 0.014314 0.372977 0.155 Uiso 1 1 calc R U . . .
H33B H -0.729945 0.066037 0.358797 0.155 Uiso 1 1 calc R U . . .
C34 C -0.5854(7) 0.1907(5) 0.34796(18) 0.1172(18) Uani 1 1 d . . . . .
H34A H -0.655043 0.260951 0.352945 0.141 Uiso 1 1 calc R U . . .
H34B H -0.493790 0.205736 0.364277 0.141 Uiso 1 1 calc R U . . .
C35 C -0.6789(7) 0.0963(5) 0.4418(2) 0.128(2) Uani 1 1 d . . . . .
H35A H -0.592514 0.115285 0.460772 0.154 Uiso 1 1 calc R U . . .
H35B H -0.754149 0.162760 0.446724 0.154 Uiso 1 1 calc R U . . .
C36 C 1.5012(7) 0.6446(7) 0.4143(3) 0.141(2) Uani 1 1 d . . . . .
H36A H 1.538544 0.717968 0.398996 0.169 Uiso 1 1 calc R U . . .
H36B H 1.461444 0.658892 0.453209 0.169 Uiso 1 1 calc R U . . .
C37 C -0.8674(8) -0.1284(6) 0.6223(3) 0.154(3) Uani 1 1 d . . . . .
H37A H -0.946583 -0.065338 0.628123 0.185 Uiso 1 1 calc R U . . .
H37B H -0.786048 -0.110156 0.644644 0.185 Uiso 1 1 calc R U . . .
C38 C -0.7311(7) -0.0154(6) 0.4702(2) 0.139(2) Uani 1 1 d . . . . .
H38A H -0.814446 -0.035427 0.449555 0.167 Uiso 1 1 calc R U . . .
H38B H -0.654041 -0.080634 0.465519 0.167 Uiso 1 1 calc R U . . .
C39 C -0.8213(8) -0.1278(6) 0.5597(2) 0.153(3) Uani 1 1 d . . . . .
H39A H -0.901758 -0.149881 0.538023 0.183 Uiso 1 1 calc R U . . .
H39B H -0.740430 -0.189732 0.554601 0.183 Uiso 1 1 calc R U . . .
C40 C -0.9652(9) -0.2491(7) 0.7071(3) 0.165(3) Uani 1 1 d D . . . .
H40A H -1.049530 -0.190737 0.712977 0.198 Uiso 1 1 calc R U . . .
H40B H -0.887141 -0.227368 0.730321 0.198 Uiso 1 1 calc R U . . .
C41 C -0.7744(8) -0.0098(6) 0.5331(2) 0.145(2) Uani 1 1 d . . . . .
H41A H -0.854510 0.052775 0.538077 0.175 Uiso 1 1 calc R U . . .
H41B H -0.692490 0.012196 0.554056 0.175 Uiso 1 1 calc R U . . .
C42 C -0.4852(8) 0.2153(5) 0.1945(2) 0.157(3) Uani 1 1 d . U . . .
H42 H -0.514626 0.142721 0.183740 0.188 Uiso 1 1 calc R U . . .
C43 C 1.6239(8) 0.5471(8) 0.4171(4) 0.173(3) Uani 1 1 d D . . . .
H43A H 1.589036 0.473090 0.432837 0.207 Uiso 1 1 calc R U . . .
H43B H 1.667069 0.532972 0.378644 0.207 Uiso 1 1 calc R U . . .
C44 C -1.0039(13) -0.3716(8) 0.7262(4) 0.221(4) Uani 1 1 d D U . . .
H44 H -0.932311 -0.434240 0.718332 0.265 Uiso 1 1 calc R U . . .
C45 C -0.9176(9) -0.2469(6) 0.6452(3) 0.158(3) Uani 1 1 d . . . . .
H45A H -0.998088 -0.265441 0.622455 0.189 Uiso 1 1 calc R U . . .
H45B H -0.837959 -0.309727 0.639542 0.189 Uiso 1 1 calc R U . . .
C46 C 1.7335(11) 0.5876(11) 0.4553(5) 0.237(5) Uani 1 1 d D U . . .
H46 H 1.706155 0.669005 0.459853 0.284 Uiso 1 1 calc R U . . .
C47 C 1.8458(13) 0.5631(15) 0.4842(6) 0.326(6) Uani 1 1 d D U . . .
H47A H 1.892037 0.485147 0.485701 0.391 Uiso 1 1 calc R U . . .
H47B H 1.882885 0.622763 0.504255 0.391 Uiso 1 1 calc R U . . .
C48 C -1.1139(12) -0.4010(12) 0.7501(4) 0.262(5) Uani 1 1 d D U . . .
H48A H -1.190275 -0.343144 0.759358 0.314 Uiso 1 1 calc R U . . .
H48B H -1.122591 -0.481679 0.759439 0.314 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 2.069(3) . ?
Fe1 O2 2.036(3) . ?
Fe1 N6 2.124(3) . ?
Fe1 N3 2.181(3) . ?
Fe1 N2 2.040(3) . ?
Fe1 N5 2.037(3) . ?
O1 C1 1.279(4) . ?
O2 C7 1.273(4) . ?
N6 C3 1.351(5) . ?
N6 C9 1.328(5) . ?
N3 C4 1.339(4) . ?
N3 C5 1.356(4) . ?
N2 N1 1.369(4) . ?
N2 C6 1.283(4) . ?
N1 C1 1.330(5) . ?
O3 C14 1.362(4) . ?
O3 C21 1.421(5) . ?
N5 N4 1.377(4) . ?
N5 C11 1.289(5) . ?
N4 C7 1.334(5) . ?
C1 C2 1.483(5) . ?
C2 C10 1.386(5) . ?
C2 C15 1.399(5) . ?
C3 C11 1.445(5) . ?
C3 C26 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C8 1.372(6) . ?
C5 C6 1.453(5) . ?
C5 C16 1.387(5) . ?
C6 H6 0.9300 . ?
C7 C20 1.475(5) . ?
O4 C24 1.359(5) . ?
O4 C34 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C18 1.360(6) . ?
C9 H9 0.9300 . ?
C9 C19 1.365(6) . ?
C10 H10 0.9300 . ?
C10 C13 1.382(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C14 1.381(6) . ?
C12 C15 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C17 C20 1.363(5) . ?
C17 C22 1.379(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C31 1.355(8) . ?
C20 C32 1.372(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C25 1.502(5) . ?
C22 H22 0.9300 . ?
C22 C24 1.348(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.502(6) . ?
C23 C28 1.524(6) . ?
C24 C42 1.380(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C31 1.378(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.505(7) . ?
C27 C36 1.504(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.518(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.475(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C42 1.372(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.494(6) . ?
C33 C35 1.514(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C38 1.500(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C43 1.488(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.489(7) . ?
C37 C45 1.516(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C41 1.494(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C41 1.527(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C44 1.496(8) . ?
C40 C45 1.479(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C46 1.484(8) . ?
C44 H44 0.9300 . ?
C44 C48 1.201(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C47 1.254(8) . ?
C47 H47A 0.9300 . ?
C47 H47B 0.9300 . ?
C48 H48A 0.9300 . ?
C48 H48B 0.9300 . ?

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 N6 93.03(11) . . ?
O1 Fe1 N3 150.45(11) . . ?
O2 Fe1 O1 96.19(10) . . ?
O2 Fe1 N6 150.68(12) . . ?
O2 Fe1 N3 95.08(11) . . ?
O2 Fe1 N2 108.42(11) . . ?
O2 Fe1 N5 74.88(11) . . ?
N6 Fe1 N3 90.33(11) . . ?
N2 Fe1 O1 75.12(11) . . ?
N2 Fe1 N6 100.83(11) . . ?
N2 Fe1 N3 75.41(12) . . ?
N5 Fe1 O1 116.30(12) . . ?
N5 Fe1 N6 76.08(12) . . ?
N5 Fe1 N3 93.01(12) . . ?
N5 Fe1 N2 168.09(13) . . ?
C1 O1 Fe1 112.9(2) . . ?
C7 O2 Fe1 114.3(2) . . ?
C3 N6 Fe1 114.2(2) . . ?
C9 N6 Fe1 127.6(3) . . ?
C9 N6 C3 118.2(4) . . ?
C4 N3 Fe1 129.2(3) . . ?
C4 N3 C5 117.2(3) . . ?
C5 N3 Fe1 113.4(2) . . ?
N1 N2 Fe1 118.8(2) . . ?
C6 N2 Fe1 120.2(2) . . ?
C6 N2 N1 121.0(3) . . ?
C1 N1 N2 108.6(3) . . ?
C14 O3 C21 118.4(3) . . ?
N4 N5 Fe1 119.0(2) . . ?
C11 N5 Fe1 119.5(3) . . ?
C11 N5 N4 121.5(3) . . ?
C7 N4 N5 107.3(3) . . ?
O1 C1 N1 124.6(3) . . ?
O1 C1 C2 119.3(3) . . ?
N1 C1 C2 116.1(3) . . ?
C10 C2 C1 121.1(3) . . ?
C10 C2 C15 117.6(4) . . ?
C15 C2 C1 121.3(4) . . ?
N6 C3 C11 114.8(3) . . ?
N6 C3 C26 121.1(4) . . ?
C26 C3 C11 124.1(4) . . ?
N3 C4 H4 118.4 . . ?
N3 C4 C8 123.2(4) . . ?
C8 C4 H4 118.4 . . ?
N3 C5 C6 114.3(3) . . ?
N3 C5 C16 121.8(3) . . ?
C16 C5 C6 123.9(4) . . ?
N2 C6 C5 116.4(3) . . ?
N2 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
O2 C7 N4 124.3(3) . . ?
O2 C7 C20 117.5(3) . . ?
N4 C7 C20 118.2(4) . . ?
C24 O4 C34 120.6(4) . . ?
C4 C8 H8 120.5 . . ?
C18 C8 C4 119.1(4) . . ?
C18 C8 H8 120.5 . . ?
N6 C9 H9 118.4 . . ?
N6 C9 C19 123.3(5) . . ?
C19 C9 H9 118.4 . . ?
C2 C10 H10 119.1 . . ?
C13 C10 C2 121.7(4) . . ?
C13 C10 H10 119.1 . . ?
N5 C11 C3 115.4(4) . . ?
N5 C11 H11 122.3 . . ?
C3 C11 H11 122.3 . . ?
C14 C12 H12 119.7 . . ?
C15 C12 H12 119.7 . . ?
C15 C12 C14 120.7(4) . . ?
C10 C13 H13 120.2 . . ?
C10 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
O3 C14 C12 115.7(4) . . ?
O3 C14 C13 124.9(4) . . ?
C12 C14 C13 119.4(4) . . ?
C2 C15 H15 119.5 . . ?
C12 C15 C2 120.9(4) . . ?
C12 C15 H15 119.5 . . ?
C5 C16 H16 120.5 . . ?
C18 C16 C5 119.1(4) . . ?
C18 C16 H16 120.5 . . ?
C20 C17 H17 118.5 . . ?
C20 C17 C22 122.9(4) . . ?
C22 C17 H17 118.5 . . ?
C8 C18 C16 119.5(4) . . ?
C8 C18 H18 120.2 . . ?
C16 C18 H18 120.2 . . ?
C9 C19 H19 120.5 . . ?
C31 C19 C9 119.0(5) . . ?
C31 C19 H19 120.5 . . ?
C17 C20 C7 120.8(4) . . ?
C17 C20 C32 116.5(4) . . ?
C32 C20 C7 122.7(4) . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C25 108.6(4) . . ?
H21A C21 H21B 108.3 . . ?
C25 C21 H21A 110.0 . . ?
C25 C21 H21B 110.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C22 C17 120.0(4) . . ?
C24 C22 H22 120.0 . . ?
H23A C23 H23B 107.4 . . ?
C25 C23 H23A 108.4 . . ?
C25 C23 H23B 108.4 . . ?
C25 C23 C28 115.7(4) . . ?
C28 C23 H23A 108.4 . . ?
C28 C23 H23B 108.4 . . ?
O4 C24 C42 116.2(4) . . ?
C22 C24 O4 125.5(4) . . ?
C22 C24 C42 118.3(4) . . ?
C21 C25 H25A 109.4 . . ?
C21 C25 H25B 109.4 . . ?
C23 C25 C21 111.3(4) . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C3 C26 H26 120.5 . . ?
C31 C26 C3 119.0(5) . . ?
C31 C26 H26 120.5 . . ?
H27A C27 H27B 107.6 . . ?
C30 C27 H27A 108.7 . . ?
C30 C27 H27B 108.7 . . ?
C36 C27 H27A 108.7 . . ?
C36 C27 H27B 108.7 . . ?
C36 C27 C30 114.3(6) . . ?
C23 C28 H28A 109.0 . . ?
C23 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C23 112.9(5) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 C28 115.2(5) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C27 C30 H30A 108.7 . . ?
C27 C30 H30B 108.7 . . ?
C29 C30 C27 114.1(5) . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C19 C31 C26 119.4(5) . . ?
C19 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C20 C32 H32 119.4 . . ?
C20 C32 C42 121.3(5) . . ?
C42 C32 H32 119.4 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C34 C33 C35 114.2(5) . . ?
C35 C33 H33A 108.7 . . ?
C35 C33 H33B 108.7 . . ?
O4 C34 C33 107.6(4) . . ?
O4 C34 H34A 110.2 . . ?
O4 C34 H34B 110.2 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C33 C35 H35A 109.1 . . ?
C33 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C38 C35 C33 112.3(5) . . ?
C38 C35 H35A 109.1 . . ?
C38 C35 H35B 109.1 . . ?
C27 C36 H36A 109.1 . . ?
C27 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C43 C36 C27 112.7(6) . . ?
C43 C36 H36A 109.1 . . ?
C43 C36 H36B 109.1 . . ?
H37A C37 H37B 107.7 . . ?
C39 C37 H37A 108.8 . . ?
C39 C37 H37B 108.8 . . ?
C39 C37 C45 113.6(6) . . ?
C45 C37 H37A 108.8 . . ?
C45 C37 H37B 108.8 . . ?
C35 C38 H38A 108.2 . . ?
C35 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C41 C38 C35 116.4(5) . . ?
C41 C38 H38A 108.2 . . ?
C41 C38 H38B 108.2 . . ?
C37 C39 H39A 108.2 . . ?
C37 C39 H39B 108.2 . . ?
C37 C39 C41 116.5(6) . . ?
H39A C39 H39B 107.3 . . ?
C41 C39 H39A 108.2 . . ?
C41 C39 H39B 108.2 . . ?
H40A C40 H40B 108.1 . . ?
C44 C40 H40A 109.6 . . ?
C44 C40 H40B 109.6 . . ?
C45 C40 H40A 109.6 . . ?
C45 C40 H40B 109.6 . . ?
C45 C40 C44 110.2(7) . . ?
C38 C41 C39 113.6(5) . . ?
C38 C41 H41A 108.8 . . ?
C38 C41 H41B 108.8 . . ?
C39 C41 H41A 108.8 . . ?
C39 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C24 C42 H42 119.5 . . ?
C32 C42 C24 120.9(5) . . ?
C32 C42 H42 119.5 . . ?
C36 C43 H43A 110.3 . . ?
C36 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C46 C43 C36 106.9(8) . . ?
C46 C43 H43A 110.3 . . ?
C46 C43 H43B 110.3 . . ?
C40 C44 H44 115.2 . . ?
C48 C44 C40 129.6(12) . . ?
C48 C44 H44 115.2 . . ?
C37 C45 H45A 108.6 . . ?
C37 C45 H45B 108.6 . . ?
C40 C45 C37 114.5(6) . . ?
C40 C45 H45A 108.6 . . ?
C40 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C43 C46 H46 105.5 . . ?
C47 C46 C43 149.0(15) . . ?
C47 C46 H46 105.5 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C44 C48 H48A 120.0 . . ?
C44 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?

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 C1 N1 -2.2(4) . . . . ?
Fe1 O1 C1 C2 177.7(2) . . . . ?
Fe1 O2 C7 N4 2.7(5) . . . . ?
Fe1 O2 C7 C20 -177.5(3) . . . . ?
Fe1 N6 C3 C11 -0.9(5) . . . . ?
Fe1 N6 C3 C26 180.0(4) . . . . ?
Fe1 N6 C9 C19 -179.1(3) . . . . ?
Fe1 N3 C4 C8 175.8(3) . . . . ?
Fe1 N3 C5 C6 4.7(4) . . . . ?
Fe1 N3 C5 C16 -175.3(3) . . . . ?
Fe1 N2 N1 C1 0.6(3) . . . . ?
Fe1 N2 C6 C5 -2.8(4) . . . . ?
Fe1 N5 N4 C7 -4.4(4) . . . . ?
Fe1 N5 C11 C3 1.4(5) . . . . ?
O1 C1 C2 C10 4.6(5) . . . . ?
O1 C1 C2 C15 -176.1(3) . . . . ?
O2 C7 C20 C17 -3.1(6) . . . . ?
O2 C7 C20 C32 177.6(5) . . . . ?
N6 C3 C11 N5 -0.3(6) . . . . ?
N6 C3 C26 C31 -0.5(8) . . . . ?
N6 C9 C19 C31 -1.4(8) . . . . ?
N3 C4 C8 C18 -1.3(6) . . . . ?
N3 C5 C6 N2 -1.6(4) . . . . ?
N3 C5 C16 C18 -1.0(6) . . . . ?
N2 N1 C1 O1 1.1(5) . . . . ?
N2 N1 C1 C2 -178.8(3) . . . . ?
N1 N2 C6 C5 -179.6(3) . . . . ?
N1 C1 C2 C10 -175.5(3) . . . . ?
N1 C1 C2 C15 3.8(5) . . . . ?
O3 C21 C25 C23 178.9(3) . . . . ?
N5 N4 C7 O2 1.0(6) . . . . ?
N5 N4 C7 C20 -178.8(3) . . . . ?
N4 N5 C11 C3 179.4(4) . . . . ?
N4 C7 C20 C17 176.7(4) . . . . ?
N4 C7 C20 C32 -2.6(7) . . . . ?
C1 C2 C10 C13 178.8(3) . . . . ?
C1 C2 C15 C12 -179.3(3) . . . . ?
C2 C10 C13 C14 0.8(6) . . . . ?
C3 N6 C9 C19 1.3(6) . . . . ?
C3 C26 C31 C19 0.5(9) . . . . ?
C4 N3 C5 C6 -178.8(3) . . . . ?
C4 N3 C5 C16 1.2(5) . . . . ?
C4 C8 C18 C16 1.5(6) . . . . ?
C5 N3 C4 C8 -0.1(5) . . . . ?
C5 C16 C18 C8 -0.4(6) . . . . ?
C6 N2 N1 C1 177.5(3) . . . . ?
C6 C5 C16 C18 179.0(3) . . . . ?
C7 C20 C32 C42 179.6(6) . . . . ?
O4 C24 C42 C32 179.4(6) . . . . ?
C9 N6 C3 C11 178.7(4) . . . . ?
C9 N6 C3 C26 -0.3(6) . . . . ?
C9 C19 C31 C26 0.4(9) . . . . ?
C10 C2 C15 C12 -0.1(5) . . . . ?
C10 C13 C14 O3 179.5(3) . . . . ?
C10 C13 C14 C12 -0.4(6) . . . . ?
C11 N5 N4 C7 177.6(4) . . . . ?
C11 C3 C26 C31 -179.5(5) . . . . ?
C14 O3 C21 C25 -177.9(3) . . . . ?
C14 C12 C15 C2 0.4(6) . . . . ?
C15 C2 C10 C13 -0.5(5) . . . . ?
C15 C12 C14 O3 179.9(3) . . . . ?
C15 C12 C14 C13 -0.1(6) . . . . ?
C16 C5 C6 N2 178.4(3) . . . . ?
C17 C20 C32 C42 0.2(9) . . . . ?
C17 C22 C24 O4 -179.5(5) . . . . ?
C17 C22 C24 C42 -0.7(9) . . . . ?
C20 C17 C22 C24 0.7(8) . . . . ?
C20 C32 C42 C24 -0.3(12) . . . . ?
C21 O3 C14 C12 175.0(3) . . . . ?
C21 O3 C14 C13 -5.0(6) . . . . ?
C22 C17 C20 C7 -179.8(4) . . . . ?
C22 C17 C20 C32 -0.4(8) . . . . ?
C22 C24 C42 C32 0.6(11) . . . . ?
C23 C28 C29 C30 -178.2(4) . . . . ?
C24 O4 C34 C33 -175.4(5) . . . . ?
C25 C23 C28 C29 -178.2(4) . . . . ?
C26 C3 C11 N5 178.8(4) . . . . ?
C27 C36 C43 C46 -179.6(6) . . . . ?
C28 C23 C25 C21 -177.1(4) . . . . ?
C28 C29 C30 C27 -179.5(5) . . . . ?
C30 C27 C36 C43 179.6(5) . . . . ?
C33 C35 C38 C41 -178.1(6) . . . . ?
C34 O4 C24 C22 -1.4(10) . . . . ?
C34 O4 C24 C42 179.9(6) . . . . ?
C34 C33 C35 C38 -178.1(5) . . . . ?
C35 C33 C34 O4 -177.2(5) . . . . ?
C35 C38 C41 C39 -178.0(6) . . . . ?
C36 C27 C30 C29 -179.9(5) . . . . ?
C36 C43 C46 C47 167(2) . . . . ?
C37 C39 C41 C38 -179.4(6) . . . . ?
C39 C37 C45 C40 -179.5(6) . . . . ?
C44 C40 C45 C37 -176.7(8) . . . . ?
C45 C37 C39 C41 177.9(6) . . . . ?
C45 C40 C44 C48 -127.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
