# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1-120k
_database_code_depnum_ccdc_archive 'CCDC 2347760'
loop_
_audit_author_name
_audit_author_address
'YU LUO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36.15 H30.3 Cl0.3 F4 Fe N4 O6'
_chemical_formula_sum            'C36.15 H30.30 Cl0.30 F4 Fe N4 O6'
_chemical_formula_weight         759.23
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.418(2)
_cell_length_b                   12.9986(18)
_cell_length_c                   17.693(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.066(3)
_cell_angle_gamma                90
_cell_volume                     3501.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.8378.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1561
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6920
_reflns_number_total             8056
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.067
_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)+(0.0391P)²+3.7216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-O8
 1.45 with sigma of 0.02
 C35-C37
 1.54 with sigma of 0.02
 C33-C9
 1.54 with sigma of 0.02
 O8-C35
 1.45 with sigma of 0.02
 O2-C33
 1.45 with sigma of 0.02
 O8-C37
 2.45 with sigma of 0.04
 O2-C9
 2.45 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O8 \\sim C35 \\sim C37 \\sim O7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O7 \\sim O8 \\sim C35 \\sim C37: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O3 \\sim O2 \\sim C31 \\sim C33 \\sim C9: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
Uanis(O8) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C35) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(O7)=Sof(O8)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=1-FVAR(1)
 Sof(O3)=Sof(O2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=FVAR(1)
 Fixed Sof: Cl39(0.15) Cl2(0.15) C40(0.15) H40A(0.15) H40B(0.15)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C33(H33A,H33B), C35(H35A,H35B), C40(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C24(H24), C26(H26), C28(H28), C30(H30), C32(H32),
 C34(H34), C36(H36), C38(H38), C5(H5), C11(H11), C23(H23), C3(H3)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.12657(2) 0.77325(2) 0.43826(2) 0.01222(7) Uani 1 1 d . . . . .
F1 F 0.31101(7) 0.88870(9) 0.56726(7) 0.0260(3) Uani 1 1 d . . . . .
F4 F 0.48096(7) 0.88783(10) 0.56775(7) 0.0271(3) Uani 1 1 d . . . . .
F2 F -0.16359(9) 0.38849(9) 0.20886(7) 0.0288(3) Uani 1 1 d . . . . .
O1 O -0.13397(8) 0.91550(9) 0.40449(7) 0.0150(2) Uani 1 1 d . . . . .
O4 O -0.11018(8) 0.82342(9) 0.54229(7) 0.0157(3) Uani 1 1 d . . . . .
F3 F -0.14787(10) 0.29591(9) 0.34671(8) 0.0373(3) Uani 1 1 d . . . . .
O6 O -0.08721(10) 0.50564(11) 0.67607(8) 0.0270(3) Uani 1 1 d . . . . .
N1 N -0.12122(9) 0.63244(11) 0.46840(9) 0.0142(3) Uani 1 1 d . . . . .
N4 N 0.74424(9) 0.77953(11) 0.43970(9) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.00258(9) 0.78019(11) 0.44189(8) 0.0143(3) Uani 1 1 d . . . . .
N3 N -0.13880(9) 0.72098(11) 0.33640(9) 0.0139(3) Uani 1 1 d . . . . .
O3 O -0.0885(9) 1.0202(9) 0.1928(7) 0.0364(17) Uani 0.733(6) 1 d . U P A 2
O2 O -0.1134(7) 0.8643(5) 0.1446(4) 0.0382(12) Uani 0.733(6) 1 d D U P A 2
O5 O -0.04996(13) 0.65021(12) 0.74167(9) 0.0396(4) Uani 1 1 d . . . . .
C1 C -0.13258(11) 0.56369(13) 0.40531(10) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.46687(11) 0.80516(14) 0.44639(11) 0.0168(4) Uani 1 1 d . . . . .
C6 C -0.14200(11) 0.61180(13) 0.33343(10) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.28144(11) 0.80675(14) 0.44569(11) 0.0167(4) Uani 1 1 d . . . . .
C10 C -0.13041(11) 0.94934(14) 0.33818(11) 0.0164(4) Uani 1 1 d . . . . .
C12 C -0.15237(12) 0.55234(14) 0.26670(10) 0.0175(4) Uani 1 1 d . . . . .
H12 H -0.158449 0.584410 0.217903 0.021 Uiso 1 1 calc R U . . .
C14 C 0.42974(12) 0.84860(14) 0.50555(11) 0.0182(4) Uani 1 1 d . . . . .
C16 C 0.34006(12) 0.84923(14) 0.50514(11) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.31842(12) 0.76418(15) 0.38559(11) 0.0199(4) Uani 1 1 d . . . . .
H18 H 0.280808 0.735148 0.343266 0.024 Uiso 1 1 calc R U . . .
C20 C -0.09981(11) 0.77146(14) 0.60378(10) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.18552(11) 0.80011(14) 0.44579(10) 0.0166(4) Uani 1 1 d . . . . .
C24 C -0.13459(13) 0.45615(14) 0.40981(11) 0.0210(4) Uani 1 1 d . . . . .
H24 H -0.128606 0.422826 0.458145 0.025 Uiso 1 1 calc R U . . .
C26 C 0.05038(11) 0.70509(13) 0.41578(10) 0.0154(3) Uani 1 1 d . . . . .
H26 H 0.020995 0.644462 0.395631 0.018 Uiso 1 1 calc R U . . .
C28 C 0.13618(12) 0.87814(14) 0.47294(11) 0.0183(4) Uani 1 1 d . . . . .
H28 H 0.163841 0.939747 0.493095 0.022 Uiso 1 1 calc R U . . .
C30 C -0.10637(12) 0.59928(14) 0.53903(10) 0.0174(4) Uani 1 1 d . . . . .
H30 H -0.103277 0.526902 0.546395 0.021 Uiso 1 1 calc R U . . .
C32 C 0.68570(12) 0.70975(14) 0.40658(11) 0.0171(4) Uani 1 1 d . . . . .
H32 H 0.706782 0.653289 0.380605 0.021 Uiso 1 1 calc R U . . .
C34 C 0.71156(12) 0.85901(14) 0.47535(11) 0.0185(4) Uani 1 1 d . . . . .
H34 H 0.751344 0.909853 0.498571 0.022 Uiso 1 1 calc R U . . .
C36 C 0.04640(12) 0.86483(14) 0.47020(11) 0.0178(4) Uani 1 1 d . . . . .
H36 H 0.014094 0.918460 0.489373 0.021 Uiso 1 1 calc R U . . .
C38 C 0.14003(11) 0.71194(14) 0.41686(10) 0.0164(3) Uani 1 1 d . . . . .
H38 H 0.170763 0.656687 0.397925 0.020 Uiso 1 1 calc R U . . .
C19 C 0.56285(11) 0.79786(14) 0.44582(10) 0.0170(4) Uani 1 1 d . . . . .
C5 C 0.62337(12) 0.87067(14) 0.48001(11) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.604025 0.927881 0.506321 0.022 Uiso 1 1 calc R U . . .
C21 C -0.15365(13) 0.44688(15) 0.27262(11) 0.0207(4) Uani 1 1 d . . . . .
C11 C 0.59638(12) 0.71601(14) 0.40841(11) 0.0181(4) Uani 1 1 d . . . . .
H11 H 0.557946 0.664545 0.384171 0.022 Uiso 1 1 calc R U . . .
C23 C 0.40803(12) 0.76308(15) 0.38594(11) 0.0192(4) Uani 1 1 d . . . . .
H23 H 0.430377 0.732959 0.344028 0.023 Uiso 1 1 calc R U . . .
C3 C -0.13154(12) 0.77600(14) 0.27582(11) 0.0180(4) Uani 1 1 d . . . . .
H3 H -0.131380 0.740182 0.229041 0.022 Uiso 1 1 calc R U . . .
C25 C -0.09443(12) 0.66190(14) 0.60592(11) 0.0191(4) Uani 1 1 d . . . . .
C13 C -0.12385(13) 0.88496(14) 0.27415(11) 0.0197(4) Uani 1 1 d . . . . .
C27 C -0.13584(13) 1.06531(14) 0.33186(11) 0.0207(4) Uani 1 1 d . . . . .
H27A H -0.076495 1.094454 0.341239 0.031 Uiso 1 1 calc R U . . .
H27B H -0.169906 1.092145 0.369850 0.031 Uiso 1 1 calc R U . . .
H27C H -0.164640 1.084459 0.280413 0.031 Uiso 1 1 calc R U . . .
C7 C -0.09675(15) 0.83614(16) 0.67507(11) 0.0261(4) Uani 1 1 d . . . . .
H7A H -0.038820 0.829519 0.706670 0.039 Uiso 1 1 calc R U . . .
H7B H -0.142035 0.812516 0.704177 0.039 Uiso 1 1 calc R U . . .
H7C H -0.107407 0.908359 0.660607 0.039 Uiso 1 1 calc R U . . .
C29 C -0.07548(14) 0.60954(16) 0.68034(11) 0.0253(4) Uani 1 1 d . . . . .
C15 C -0.14533(14) 0.39935(14) 0.34333(12) 0.0235(4) Uani 1 1 d . . . . .
C31 C -0.10623(17) 0.93198(16) 0.20303(12) 0.0312(5) Uani 1 1 d D U . . .
C2 C -0.07370(16) 0.45195(17) 0.74906(12) 0.0310(5) Uani 1 1 d . . . . .
H2A H -0.025234 0.485179 0.783912 0.037 Uiso 1 1 calc R U . . .
H2B H -0.056552 0.379838 0.741100 0.037 Uiso 1 1 calc R U . . .
C17 C -0.15561(18) 0.4532(2) 0.78522(15) 0.0444(6) Uani 1 1 d . . . . .
H17A H -0.205123 0.427404 0.748548 0.067 Uiso 1 1 calc R U . . .
H17B H -0.167889 0.523834 0.799873 0.067 Uiso 1 1 calc R U . . .
H17C H -0.147236 0.409343 0.830819 0.067 Uiso 1 1 calc R U . . .
Cl39 Cl 0.1694(4) 0.9847(5) 0.1112(3) 0.0695(16) Uani 0.15 1 d . . P . .
Cl2 Cl 0.1276(4) 0.8411(5) 0.2264(4) 0.0762(18) Uani 0.15 1 d . . P . .
O7 O -0.070(3) 1.018(3) 0.199(2) 0.043(7) Uani 0.267(6) 1 d . . P A 1
O8 O -0.1242(18) 0.8655(19) 0.1381(12) 0.051(5) Uani 0.267(6) 1 d D U P A 1
C33 C -0.0876(5) 0.9048(5) 0.0749(4) 0.0472(14) Uani 0.733(6) 1 d D U P A 2
H33A H -0.059694 0.849465 0.048681 0.057 Uiso 0.733(6) 1 calc R U P A 2
H33B H -0.043828 0.960285 0.088051 0.057 Uiso 0.733(6) 1 calc R U P A 2
C35 C -0.1036(11) 0.903(2) 0.0647(14) 0.069(5) Uani 0.267(6) 1 d D U P A 1
H35A H -0.125776 0.974343 0.054257 0.083 Uiso 0.267(6) 1 calc R U P A 1
H35B H -0.128944 0.858125 0.021909 0.083 Uiso 0.267(6) 1 calc R U P A 1
C37 C 0.0064(3) 0.9001(4) 0.0784(3) 0.0695(14) Uani 0.733(6) 1 d D U P A 1
H37A H 0.027355 0.917158 0.030364 0.104 Uiso 0.733(6) 1 calc R U P A 1
H37B H 0.026626 0.830984 0.094860 0.104 Uiso 0.733(6) 1 calc R U P A 1
H37C H 0.029687 0.950169 0.117799 0.104 Uiso 0.733(6) 1 calc R U P A 1
C9 C -0.1634(8) 0.9453(8) 0.0233(6) 0.059(3) Uani 0.267(6) 1 d D U P A 2
H9A H -0.146139 0.961378 -0.026366 0.088 Uiso 0.267(6) 1 calc R U P A 2
H9B H -0.184487 1.007920 0.045330 0.088 Uiso 0.267(6) 1 calc R U P A 2
H9C H -0.210326 0.893701 0.016379 0.088 Uiso 0.267(6) 1 calc R U P A 2
C40 C 0.1750(15) 0.8576(17) 0.1410(15) 0.065(6) Uani 0.15 1 d . . P . .
H40A H 0.237171 0.835349 0.150696 0.078 Uiso 0.15 1 calc R U P . .
H40B H 0.143430 0.813676 0.099942 0.078 Uiso 0.15 1 calc R U P . .


_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 1.9410(12) . ?
Fe1 O4 1.9314(13) . ?
Fe1 N1 1.9047(15) . ?
Fe1 N4 1.9977(15) 1_455 ?
Fe1 N2 1.9841(15) . ?
Fe1 N3 1.9073(15) . ?
F1 C16 1.352(2) . ?
F4 C14 1.349(2) . ?
F2 C21 1.348(2) . ?
O1 C10 1.262(2) . ?
O4 C20 1.269(2) . ?
F3 C15 1.347(2) . ?
O6 C29 1.363(2) . ?
O6 C2 1.454(2) . ?
N1 C1 1.419(2) . ?
N1 C30 1.307(2) . ?
N4 C32 1.347(2) . ?
N4 C34 1.349(2) . ?
N2 C26 1.348(2) . ?
N2 C36 1.346(2) . ?
N3 C6 1.421(2) . ?
N3 C3 1.308(2) . ?
O3 C31 1.200(13) . ?
O2 C31 1.348(6) . ?
O2 C33 1.453(6) . ?
O5 C29 1.215(3) . ?
C1 C6 1.404(3) . ?
C1 C24 1.401(2) . ?
C4 C14 1.390(3) . ?
C4 C19 1.484(2) . ?
C4 C23 1.400(3) . ?
C6 C12 1.399(2) . ?
C8 C16 1.389(3) . ?
C8 C18 1.397(3) . ?
C8 C22 1.482(2) . ?
C10 C13 1.425(3) . ?
C10 C27 1.513(2) . ?
C12 H12 0.9500 . ?
C12 C21 1.375(3) . ?
C14 C16 1.382(2) . ?
C18 H18 0.9500 . ?
C18 C23 1.381(2) . ?
C20 C25 1.427(3) . ?
C20 C7 1.510(3) . ?
C22 C28 1.398(2) . ?
C22 C38 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C15 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C38 1.382(2) . ?
C28 H28 0.9500 . ?
C28 C36 1.388(2) . ?
C30 H30 0.9500 . ?
C30 C25 1.424(3) . ?
C32 H32 0.9500 . ?
C32 C11 1.385(2) . ?
C34 H34 0.9500 . ?
C34 C5 1.383(2) . ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C19 C5 1.398(3) . ?
C19 C11 1.395(3) . ?
C5 H5 0.9500 . ?
C21 C15 1.383(3) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C13 1.422(3) . ?
C25 C29 1.470(3) . ?
C13 C31 1.462(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 O7 1.26(4) . ?
C31 O8 1.430(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C17 1.503(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl39 C40 1.73(2) . ?
Cl2 C40 1.79(3) . ?
O8 C35 1.469(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C9 1.463(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C37 1.677(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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 N4 87.40(5) . 1_455 ?
O1 Fe1 N2 88.67(6) . . ?
O4 Fe1 O1 87.95(5) . . ?
O4 Fe1 N4 87.42(6) . 1_455 ?
O4 Fe1 N2 88.50(6) . . ?
N1 Fe1 O1 178.24(6) . . ?
N1 Fe1 O4 93.68(6) . . ?
N1 Fe1 N4 92.00(6) . 1_455 ?
N1 Fe1 N2 92.04(6) . . ?
N1 Fe1 N3 85.16(6) . . ?
N2 Fe1 N4 174.43(6) . 1_455 ?
N3 Fe1 O1 93.23(6) . . ?
N3 Fe1 O4 177.89(6) . . ?
N3 Fe1 N4 94.37(6) . 1_455 ?
N3 Fe1 N2 89.78(6) . . ?
C10 O1 Fe1 127.52(12) . . ?
C20 O4 Fe1 128.11(12) . . ?
C29 O6 C2 115.29(16) . . ?
C1 N1 Fe1 112.97(12) . . ?
C30 N1 Fe1 125.29(12) . . ?
C30 N1 C1 121.71(15) . . ?
C32 N4 Fe1 124.62(12) . 1_655 ?
C32 N4 C34 116.44(15) . . ?
C34 N4 Fe1 118.94(12) . 1_655 ?
C26 N2 Fe1 123.79(12) . . ?
C36 N2 Fe1 119.44(12) . . ?
C36 N2 C26 116.75(15) . . ?
C6 N3 Fe1 112.87(12) . . ?
C3 N3 Fe1 124.82(13) . . ?
C3 N3 C6 121.52(16) . . ?
C31 O2 C33 114.4(5) . . ?
C6 C1 N1 114.48(15) . . ?
C24 C1 N1 125.78(17) . . ?
C24 C1 C6 119.73(16) . . ?
C14 C4 C19 124.09(17) . . ?
C14 C4 C23 116.10(16) . . ?
C23 C4 C19 119.77(16) . . ?
C1 C6 N3 114.41(15) . . ?
C12 C6 N3 125.58(16) . . ?
C12 C6 C1 120.00(16) . . ?
C16 C8 C18 116.04(16) . . ?
C16 C8 C22 123.56(16) . . ?
C18 C8 C22 120.31(16) . . ?
O1 C10 C13 123.60(16) . . ?
O1 C10 C27 113.94(16) . . ?
C13 C10 C27 122.44(17) . . ?
C6 C12 H12 120.4 . . ?
C21 C12 C6 119.18(17) . . ?
C21 C12 H12 120.4 . . ?
F4 C14 C4 120.68(16) . . ?
F4 C14 C16 117.30(16) . . ?
C16 C14 C4 121.94(17) . . ?
F1 C16 C8 120.49(16) . . ?
F1 C16 C14 117.22(16) . . ?
C14 C16 C8 122.21(17) . . ?
C8 C18 H18 119.0 . . ?
C23 C18 C8 121.90(17) . . ?
C23 C18 H18 119.0 . . ?
O4 C20 C25 123.56(17) . . ?
O4 C20 C7 113.75(16) . . ?
C25 C20 C7 122.65(17) . . ?
C28 C22 C8 123.75(16) . . ?
C28 C22 C38 116.87(16) . . ?
C38 C22 C8 119.38(16) . . ?
C1 C24 H24 120.4 . . ?
C15 C24 C1 119.17(18) . . ?
C15 C24 H24 120.4 . . ?
N2 C26 H26 118.4 . . ?
N2 C26 C38 123.24(16) . . ?
C38 C26 H26 118.4 . . ?
C22 C28 H28 120.3 . . ?
C36 C28 C22 119.43(16) . . ?
C36 C28 H28 120.3 . . ?
N1 C30 H30 117.1 . . ?
N1 C30 C25 125.88(17) . . ?
C25 C30 H30 117.1 . . ?
N4 C32 H32 118.3 . . ?
N4 C32 C11 123.43(16) . . ?
C11 C32 H32 118.3 . . ?
N4 C34 H34 118.1 . . ?
N4 C34 C5 123.70(17) . . ?
C5 C34 H34 118.1 . . ?
N2 C36 C28 123.66(16) . . ?
N2 C36 H36 118.2 . . ?
C28 C36 H36 118.2 . . ?
C22 C38 H38 120.0 . . ?
C26 C38 C22 120.05(16) . . ?
C26 C38 H38 120.0 . . ?
C5 C19 C4 123.50(16) . . ?
C11 C19 C4 119.76(16) . . ?
C11 C19 C5 116.73(16) . . ?
C34 C5 C19 119.69(17) . . ?
C34 C5 H5 120.2 . . ?
C19 C5 H5 120.2 . . ?
F2 C21 C12 119.90(17) . . ?
F2 C21 C15 119.18(17) . . ?
C12 C21 C15 120.92(17) . . ?
C32 C11 C19 120.01(17) . . ?
C32 C11 H11 120.0 . . ?
C19 C11 H11 120.0 . . ?
C4 C23 H23 119.1 . . ?
C18 C23 C4 121.80(17) . . ?
C18 C23 H23 119.1 . . ?
N3 C3 H3 117.3 . . ?
N3 C3 C13 125.44(17) . . ?
C13 C3 H3 117.3 . . ?
C20 C25 C29 119.23(17) . . ?
C30 C25 C20 123.31(17) . . ?
C30 C25 C29 117.46(17) . . ?
C10 C13 C31 119.00(17) . . ?
C3 C13 C10 123.49(17) . . ?
C3 C13 C31 117.49(17) . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C7 H7A 109.5 . . ?
C20 C7 H7B 109.5 . . ?
C20 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C29 C25 113.77(17) . . ?
O5 C29 O6 120.13(19) . . ?
O5 C29 C25 126.09(19) . . ?
F3 C15 C24 119.86(18) . . ?
F3 C15 C21 119.14(17) . . ?
C24 C15 C21 121.00(17) . . ?
O3 C31 O2 120.1(7) . . ?
O3 C31 C13 127.4(6) . . ?
O2 C31 C13 112.5(3) . . ?
O7 C31 C13 124.1(19) . . ?
O7 C31 O8 122(2) . . ?
O8 C31 C13 113.6(10) . . ?
O6 C2 H2A 109.4 . . ?
O6 C2 H2B 109.4 . . ?
O6 C2 C17 111.12(19) . . ?
H2A C2 H2B 108.0 . . ?
C17 C2 H2A 109.4 . . ?
C17 C2 H2B 109.4 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 O8 C35 117.7(19) . . ?
O2 C33 H33A 109.4 . . ?
O2 C33 H33B 109.4 . . ?
O2 C33 C9 111.2(7) . . ?
H33A C33 H33B 108.0 . . ?
C9 C33 H33A 109.4 . . ?
C9 C33 H33B 109.4 . . ?
O8 C35 H35A 111.2 . . ?
O8 C35 H35B 111.2 . . ?
O8 C35 C37 102.6(15) . . ?
H35A C35 H35B 109.2 . . ?
C37 C35 H35A 111.2 . . ?
C37 C35 H35B 111.2 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C9 H9A 109.5 . . ?
C33 C9 H9B 109.5 . . ?
C33 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Cl39 C40 Cl2 111.3(12) . . ?
Cl39 C40 H40A 109.4 . . ?
Cl39 C40 H40B 109.4 . . ?
Cl2 C40 H40A 109.4 . . ?
Cl2 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?

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 C10 C13 2.9(2) . . . . ?
Fe1 O1 C10 C27 -178.42(11) . . . . ?
Fe1 O4 C20 C25 3.1(3) . . . . ?
Fe1 O4 C20 C7 -174.94(12) . . . . ?
Fe1 N1 C1 C6 2.40(18) . . . . ?
Fe1 N1 C1 C24 -177.85(15) . . . . ?
Fe1 N1 C30 C25 2.2(3) . . . . ?
Fe1 N4 C32 C11 -179.95(14) 1_655 . . . ?
Fe1 N4 C34 C5 -179.75(15) 1_655 . . . ?
Fe1 N2 C26 C38 178.31(13) . . . . ?
Fe1 N2 C36 C28 -177.96(14) . . . . ?
Fe1 N3 C6 C1 -2.08(18) . . . . ?
Fe1 N3 C6 C12 178.69(14) . . . . ?
Fe1 N3 C3 C13 -7.9(3) . . . . ?
F4 C14 C16 F1 -0.3(3) . . . . ?
F4 C14 C16 C8 -177.10(17) . . . . ?
F2 C21 C15 F3 -0.4(3) . . . . ?
F2 C21 C15 C24 179.64(18) . . . . ?
O1 C10 C13 C3 8.1(3) . . . . ?
O1 C10 C13 C31 -170.42(18) . . . . ?
O4 C20 C25 C30 -4.6(3) . . . . ?
O4 C20 C25 C29 175.26(17) . . . . ?
N1 C1 C6 N3 -0.2(2) . . . . ?
N1 C1 C6 C12 179.07(15) . . . . ?
N1 C1 C24 C15 -179.39(17) . . . . ?
N1 C30 C25 C20 1.8(3) . . . . ?
N1 C30 C25 C29 -178.02(17) . . . . ?
N4 C32 C11 C19 0.1(3) . . . . ?
N4 C34 C5 C19 -0.6(3) . . . . ?
N2 C26 C38 C22 -0.2(3) . . . . ?
N3 C6 C12 C21 179.53(16) . . . . ?
N3 C3 C13 C10 -5.4(3) . . . . ?
N3 C3 C13 C31 173.13(19) . . . . ?
C1 N1 C30 C25 -179.77(17) . . . . ?
C1 C6 C12 C21 0.3(3) . . . . ?
C1 C24 C15 F3 -179.64(18) . . . . ?
C1 C24 C15 C21 0.3(3) . . . . ?
C4 C14 C16 F1 176.71(17) . . . . ?
C4 C14 C16 C8 -0.1(3) . . . . ?
C4 C19 C5 C34 -178.62(17) . . . . ?
C4 C19 C11 C32 178.90(17) . . . . ?
C6 N3 C3 C13 -176.98(17) . . . . ?
C6 C1 C24 C15 0.4(3) . . . . ?
C6 C12 C21 F2 180.00(16) . . . . ?
C6 C12 C21 C15 0.4(3) . . . . ?
C8 C18 C23 C4 -0.4(3) . . . . ?
C8 C22 C28 C36 179.64(17) . . . . ?
C8 C22 C38 C26 -179.27(17) . . . . ?
C10 C13 C31 O3 7.1(9) . . . . ?
C10 C13 C31 O2 -171.7(5) . . . . ?
C10 C13 C31 O7 23(2) . . . . ?
C10 C13 C31 O8 -164.2(13) . . . . ?
C12 C21 C15 F3 179.28(18) . . . . ?
C12 C21 C15 C24 -0.7(3) . . . . ?
C14 C4 C19 C5 -32.2(3) . . . . ?
C14 C4 C19 C11 149.08(19) . . . . ?
C14 C4 C23 C18 -0.4(3) . . . . ?
C16 C8 C18 C23 0.9(3) . . . . ?
C16 C8 C22 C28 39.9(3) . . . . ?
C16 C8 C22 C38 -140.61(19) . . . . ?
C18 C8 C16 F1 -177.42(17) . . . . ?
C18 C8 C16 C14 -0.7(3) . . . . ?
C18 C8 C22 C28 -143.62(19) . . . . ?
C18 C8 C22 C38 35.9(3) . . . . ?
C20 C25 C29 O6 169.03(17) . . . . ?
C20 C25 C29 O5 -12.3(3) . . . . ?
C22 C8 C16 F1 -0.8(3) . . . . ?
C22 C8 C16 C14 175.90(18) . . . . ?
C22 C8 C18 C23 -175.78(18) . . . . ?
C22 C28 C36 N2 -0.6(3) . . . . ?
C24 C1 C6 N3 -179.97(16) . . . . ?
C24 C1 C6 C12 -0.7(3) . . . . ?
C26 N2 C36 C28 0.6(3) . . . . ?
C28 C22 C38 C26 0.2(3) . . . . ?
C30 N1 C1 C6 -175.88(15) . . . . ?
C30 N1 C1 C24 3.9(3) . . . . ?
C30 C25 C29 O6 -11.1(3) . . . . ?
C30 C25 C29 O5 167.5(2) . . . . ?
C32 N4 C34 C5 0.9(3) . . . . ?
C34 N4 C32 C11 -0.6(3) . . . . ?
C36 N2 C26 C38 -0.2(3) . . . . ?
C38 C22 C28 C36 0.1(3) . . . . ?
C19 C4 C14 F4 0.0(3) . . . . ?
C19 C4 C14 C16 -176.86(18) . . . . ?
C19 C4 C23 C18 177.21(17) . . . . ?
C5 C19 C11 C32 0.1(3) . . . . ?
C11 C19 C5 C34 0.1(3) . . . . ?
C23 C4 C14 F4 177.57(17) . . . . ?
C23 C4 C14 C16 0.7(3) . . . . ?
C23 C4 C19 C5 150.33(19) . . . . ?
C23 C4 C19 C11 -28.4(3) . . . . ?
C3 N3 C6 C1 168.17(16) . . . . ?
C3 N3 C6 C12 -11.1(3) . . . . ?
C3 C13 C31 O3 -171.5(9) . . . . ?
C3 C13 C31 O2 9.8(6) . . . . ?
C3 C13 C31 O7 -155(2) . . . . ?
C3 C13 C31 O8 17.3(13) . . . . ?
C13 C31 O8 C35 -176.4(15) . . . . ?
C27 C10 C13 C3 -170.48(17) . . . . ?
C27 C10 C13 C31 11.0(3) . . . . ?
C7 C20 C25 C30 173.22(18) . . . . ?
C7 C20 C25 C29 -6.9(3) . . . . ?
C29 O6 C2 C17 84.9(2) . . . . ?
C31 O2 C33 C9 -93.7(9) . . . . ?
C31 O8 C35 C37 72(2) . . . . ?
C2 O6 C29 O5 4.5(3) . . . . ?
C2 O6 C29 C25 -176.79(17) . . . . ?
O7 C31 O8 C35 -4(3) . . . . ?
C33 O2 C31 O3 7.3(12) . . . . ?
C33 O2 C31 C13 -173.9(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_1-300k
_database_code_depnum_ccdc_archive 'CCDC 2347761'
loop_
_audit_author_name
_audit_author_address
'YU LUO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 F4 Fe N4 O6'
_chemical_formula_sum            'C36 H30 F4 Fe N4 O6'
_chemical_formula_weight         746.49
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.877(2)
_cell_length_b                   13.1330(16)
_cell_length_c                   17.844(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.284(4)
_cell_angle_gamma                90
_cell_volume                     3705.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      2.576
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0896 after correction.
The Ratio of minimum to maximum transmission is 0.8192.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78147
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6186
_reflns_number_total             8437
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8437
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²+2.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.01
 O8-C1
 1.45 with sigma of 0.02
 O10-C19 = O12-C37
 1.45 with sigma of 0.01
 C39-C37 = C38-C19
 1.54 with sigma of 0.01
 C20-O6
 2.45 with sigma of 0.04
 C39-O12
 2.45 with sigma of 0.01
 C2-O8
 2.45 with sigma of 0.04
 C38-O10
 2.45 with sigma of 0.01
 O6-C18 \\sim O8-C18
 with sigma of 0.01
 O7-C18 \\sim O9-C18
 with sigma of 0.01
 O6-C41 \\sim O8-C1
 with sigma of 0.01
 C2-C1 \\sim C41-C20
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C20 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
4. Others
 Sof(O8)=Sof(O9)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 1-FVAR(1)
 Sof(O7)=Sof(O6)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=FVAR(1)
 Sof(O10)=Sof(O5)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=1-FVAR(2)
 Sof(O11)=Sof(O12)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C41(H41A,H41B), C37(H37A,H37B), C19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C28(H28), C33(H33), C12(H12), C29(H29), C21(H21), C9(H9),
 C34(H34), C7(H7), C24(H24), C22(H22), C14(H14), C23(H23)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C),
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.11295(2) 0.82038(3) 0.56021(2) 0.04014(15) Uani 1 1 d . . . . .
O2 O 1.12440(13) 0.95686(17) 0.61096(13) 0.0542(5) Uani 1 1 d . . . . .
O4 O 1.10147(13) 0.83463(19) 0.44622(13) 0.0544(6) Uani 1 1 d . . . . .
F3 F 0.68372(12) 0.8497(2) 0.41150(11) 0.0837(8) Uani 1 1 d . . . . .
F4 F 0.51812(12) 0.8458(2) 0.40822(11) 0.0835(8) Uani 1 1 d . . . . .
N2 N 1.12151(14) 0.76041(19) 0.67033(13) 0.0421(5) Uani 1 1 d . . . . .
N4 N 0.25405(14) 0.82308(19) 0.55112(15) 0.0451(6) Uani 1 1 d . . . . .
N1 N 1.11153(14) 0.6626(2) 0.53812(14) 0.0437(5) Uani 1 1 d . . . . .
N3 N 0.97240(14) 0.8293(2) 0.55533(15) 0.0464(6) Uani 1 1 d . . . . .
F1 F 1.0812(2) 0.34131(19) 0.66481(17) 0.1152(11) Uani 1 1 d . . . . .
C31 C 0.52213(16) 0.8337(2) 0.54130(17) 0.0442(7) Uani 1 1 d . . . . .
F2 F 1.0932(3) 0.4392(2) 0.79830(16) 0.1244(12) Uani 1 1 d . . . . .
C26 C 0.70169(17) 0.8364(2) 0.54362(17) 0.0457(7) Uani 1 1 d . . . . .
C25 C 0.79524(17) 0.8351(2) 0.54656(17) 0.0455(7) Uani 1 1 d . . . . .
C13 C 1.10608(17) 0.6018(2) 0.60292(16) 0.0443(6) Uani 1 1 d . . . . .
C8 C 1.11245(18) 0.6536(2) 0.67213(16) 0.0433(6) Uani 1 1 d . . . . .
C32 C 0.42899(16) 0.8291(2) 0.54111(17) 0.0420(6) Uani 1 1 d . . . . .
C35 C 0.30649(17) 0.7611(3) 0.59131(19) 0.0512(8) Uani 1 1 d . . . . .
H35 H 0.283634 0.714386 0.622962 0.061 Uiso 1 1 calc R U . . .
C36 C 0.39299(17) 0.7621(3) 0.58872(19) 0.0508(7) Uani 1 1 d . . . . .
H36 H 0.427002 0.717909 0.618896 0.061 Uiso 1 1 calc R U . . .
C30 C 0.56292(18) 0.8409(3) 0.47611(17) 0.0515(8) Uani 1 1 d . . . . .
C28 C 0.66030(18) 0.8317(3) 0.60990(17) 0.0555(9) Uani 1 1 d . . . . .
H28 H 0.692460 0.829851 0.656152 0.067 Uiso 1 1 calc R U . . .
C33 C 0.37447(18) 0.8928(3) 0.49767(19) 0.0538(8) Uani 1 1 d . . . . .
H33 H 0.395367 0.938375 0.464047 0.065 Uiso 1 1 calc R U . . .
C12 C 1.0944(2) 0.4969(3) 0.6011(2) 0.0624(9) Uani 1 1 d . . . . .
H12 H 1.088681 0.462882 0.555198 0.075 Uiso 1 1 calc R U . . .
C4 C 1.13428(19) 0.9872(3) 0.6772(2) 0.0525(7) Uani 1 1 d . . . . .
C29 C 0.57377(18) 0.8298(3) 0.60817(17) 0.0538(8) Uani 1 1 d . . . . .
H29 H 0.548994 0.825738 0.653309 0.065 Uiso 1 1 calc R U . . .
C27 C 0.64979(18) 0.8424(3) 0.47752(17) 0.0510(8) Uani 1 1 d . . . . .
C21 C 0.92503(19) 0.7795(3) 0.5029(2) 0.0586(9) Uani 1 1 d . . . . .
H21 H 0.952350 0.741590 0.468380 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1070(2) 0.5964(3) 0.73818(19) 0.0603(9) Uani 1 1 d . . . . .
H9 H 1.110381 0.629075 0.784603 0.072 Uiso 1 1 calc R U . . .
C34 C 0.28903(18) 0.8876(3) 0.5051(2) 0.0554(8) Uani 1 1 d . . . . .
H34 H 0.253479 0.931722 0.476268 0.067 Uiso 1 1 calc R U . . .
C7 C 1.1315(3) 0.8130(3) 0.7324(2) 0.0620(9) Uani 1 1 d . . . . .
H7 H 1.135024 0.776194 0.777090 0.074 Uiso 1 1 calc R U . . .
C24 C 0.83821(19) 0.7796(3) 0.4958(2) 0.0587(9) Uani 1 1 d . . . . .
H24 H 0.808467 0.742970 0.457379 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9314(2) 0.8845(3) 0.6033(2) 0.0695(11) Uani 1 1 d . . . . .
H22 H 0.963028 0.922040 0.640100 0.083 Uiso 1 1 calc R U . . .
C14 C 1.1266(2) 0.6211(3) 0.47486(18) 0.0577(8) Uani 1 1 d . . . . .
H14 H 1.134896 0.550943 0.475232 0.069 Uiso 1 1 calc R U . . .
C16 C 1.1159(2) 0.7747(3) 0.39363(18) 0.0609(9) Uani 1 1 d . . . . .
C15 C 1.1319(3) 0.6717(3) 0.40473(19) 0.0682(10) Uani 1 1 d . . . . .
C5 C 1.1376(3) 0.9200(3) 0.7391(2) 0.0682(10) Uani 1 1 d . . . . .
C23 C 0.8438(2) 0.8885(3) 0.6009(2) 0.0673(10) Uani 1 1 d . . . . .
H23 H 0.818000 0.927310 0.635916 0.081 Uiso 1 1 calc R U . . .
C10 C 1.0968(3) 0.4941(3) 0.7346(2) 0.0767(12) Uani 1 1 d . . . . .
C11 C 1.0914(3) 0.4439(3) 0.6664(2) 0.0748(11) Uani 1 1 d . . . . .
C3 C 1.1444(3) 1.1005(3) 0.6867(3) 0.0847(13) Uani 1 1 d . . . . .
H3A H 1.138486 1.132663 0.638146 0.127 Uiso 1 1 calc R U . . .
H3B H 1.199374 1.115211 0.711276 0.127 Uiso 1 1 calc R U . . .
H3C H 1.101771 1.125961 0.716599 0.127 Uiso 1 1 calc R U . . .
C6 C 1.1470(5) 0.9638(4) 0.8146(3) 0.130(3) Uani 1 1 d . . . . .
C17 C 1.1122(4) 0.8260(4) 0.3178(2) 0.1039(18) Uani 1 1 d . . . . .
H17A H 1.081022 0.888500 0.319420 0.156 Uiso 1 1 calc R U . . .
H17B H 1.084608 0.781901 0.280305 0.156 Uiso 1 1 calc R U . . .
H17C H 1.168567 0.840342 0.305483 0.156 Uiso 1 1 calc R U . . .
C18 C 1.1527(5) 0.6075(6) 0.3421(3) 0.122(2) Uani 1 1 d D . . . .
O7 O 1.1963(11) 0.6373(18) 0.2926(8) 0.087(5) Uani 0.273(15) 1 d D U P A 1
O8 O 1.1666(8) 0.5070(5) 0.3614(4) 0.148(5) Uani 0.727(15) 1 d D . P A 2
O9 O 1.1545(12) 0.6357(10) 0.2772(4) 0.200(6) Uani 0.727(15) 1 d D . P A 2
O6 O 1.1198(17) 0.5128(10) 0.3550(11) 0.141(9) Uani 0.273(15) 1 d D U P A 1
C1 C 1.2043(9) 0.4329(13) 0.3087(8) 0.179(6) Uani 0.727(15) 1 d D U P A 2
H1A H 1.237767 0.467405 0.273635 0.214 Uiso 0.727(15) 1 calc R U P A 2
H1B H 1.238538 0.381389 0.335999 0.214 Uiso 0.727(15) 1 calc R U P A 2
C2 C 1.1241(10) 0.3887(17) 0.2699(11) 0.237(8) Uani 0.727(15) 1 d D U P A 2
H2A H 1.097773 0.438036 0.235629 0.356 Uiso 0.727(15) 1 calc R U P A 2
H2B H 1.086201 0.371271 0.306783 0.356 Uiso 0.727(15) 1 calc R U P A 2
H2C H 1.137430 0.328745 0.242581 0.356 Uiso 0.727(15) 1 calc R U P A 2
C20 C 1.161(3) 0.3488(15) 0.3118(16) 0.149(10) Uani 0.273(15) 1 d D U P A 1
H20A H 1.186765 0.312500 0.273252 0.223 Uiso 0.273(15) 1 calc R U P A 1
H20B H 1.110062 0.314276 0.322628 0.223 Uiso 0.273(15) 1 calc R U P A 1
H20C H 1.199300 0.351782 0.356493 0.223 Uiso 0.273(15) 1 calc R U P A 1
C41 C 1.140(3) 0.4546(16) 0.2852(11) 0.141(8) Uani 0.273(15) 1 d D U P A 1
H41A H 1.090976 0.454147 0.248018 0.169 Uiso 0.273(15) 1 calc R U P A 1
H41B H 1.187009 0.485209 0.263003 0.169 Uiso 0.273(15) 1 calc R U P A 1
O10 O 1.1173(12) 0.8932(9) 0.8697(5) 0.138(6) Uani 0.491(13) 1 d D . P B 2
O5 O 1.1045(17) 1.0517(11) 0.8280(9) 0.187(10) Uani 0.491(13) 1 d . . P B 2
O11 O 1.1688(9) 1.0498(10) 0.8306(8) 0.122(5) Uani 0.509(13) 1 d . . P B 1
O12 O 1.1707(6) 0.8933(9) 0.8692(4) 0.082(3) Uani 0.509(13) 1 d D . P B 1
C37 C 1.1820(7) 0.9298(10) 0.9456(5) 0.089(4) Uani 0.509(13) 1 d D . P B 1
H37A H 1.216384 0.991008 0.947704 0.107 Uiso 0.509(13) 1 calc R U P B 1
H37B H 1.211691 0.878757 0.977267 0.107 Uiso 0.509(13) 1 calc R U P B 1
C19 C 1.0958(12) 0.9311(17) 0.9421(7) 0.167(10) Uani 0.491(13) 1 d D U P B 2
H19A H 1.071734 0.876593 0.970014 0.200 Uiso 0.491(13) 1 calc R U P B 2
H19B H 1.054103 0.984987 0.934562 0.200 Uiso 0.491(13) 1 calc R U P B 2
C39 C 1.0967(9) 0.9532(16) 0.9756(8) 0.137(7) Uani 0.509(13) 1 d D . P B 1
H39A H 1.068577 1.006120 0.945796 0.205 Uiso 0.509(13) 1 calc R U P B 1
H39B H 1.105802 0.975077 1.027003 0.205 Uiso 0.509(13) 1 calc R U P B 1
H39C H 1.062292 0.892948 0.972659 0.205 Uiso 0.509(13) 1 calc R U P B 1
C38 C 1.1764(14) 0.9721(17) 0.9867(10) 0.202(12) Uani 0.491(13) 1 d D U P B 2
H38A H 1.209477 1.009068 0.953419 0.304 Uiso 0.491(13) 1 calc R U P B 2
H38B H 1.208972 0.916165 1.008540 0.304 Uiso 0.491(13) 1 calc R U P B 2
H38C H 1.160975 1.016541 1.025874 0.304 Uiso 0.491(13) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 2.009(2) . ?
Fe1 O4 2.034(2) . ?
Fe1 N2 2.110(2) . ?
Fe1 N4 2.261(2) 1_655 ?
Fe1 N1 2.109(3) . ?
Fe1 N3 2.228(2) . ?
O2 C4 1.244(4) . ?
O4 C16 1.262(4) . ?
F3 C27 1.343(3) . ?
F4 C30 1.349(3) . ?
N2 C8 1.411(4) . ?
N2 C7 1.302(4) . ?
N4 C35 1.327(4) . ?
N4 C34 1.336(4) . ?
N1 C13 1.415(4) . ?
N1 C14 1.296(4) . ?
N3 C21 1.318(4) . ?
N3 C22 1.337(4) . ?
F1 C11 1.357(5) . ?
C31 C32 1.480(3) . ?
C31 C30 1.386(4) . ?
C31 C29 1.385(4) . ?
F2 C10 1.352(4) . ?
C26 C25 1.481(4) . ?
C26 C28 1.406(4) . ?
C26 C27 1.378(4) . ?
C25 C24 1.389(4) . ?
C25 C23 1.374(5) . ?
C13 C8 1.405(4) . ?
C13 C12 1.390(5) . ?
C8 C9 1.407(4) . ?
C32 C36 1.383(4) . ?
C32 C33 1.388(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9300 . ?
C30 C27 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(5) . ?
C4 C5 1.411(5) . ?
C4 C3 1.504(5) . ?
C29 H29 0.9300 . ?
C21 H21 0.9300 . ?
C21 C24 1.373(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(6) . ?
C34 H34 0.9300 . ?
C7 H7 0.9300 . ?
C7 C5 1.413(5) . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.426(5) . ?
C16 C15 1.387(6) . ?
C16 C17 1.508(5) . ?
C15 C18 1.462(6) . ?
C5 C6 1.460(6) . ?
C23 H23 0.9300 . ?
C10 C11 1.379(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 O10 1.461(13) . ?
C6 O5 1.370(17) . ?
C6 O11 1.208(13) . ?
C6 O12 1.371(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O7 1.234(10) . ?
C18 O8 1.377(9) . ?
C18 O9 1.219(8) . ?
C18 O6 1.376(12) . ?
O8 C1 1.514(9) . ?
O6 C41 1.519(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C41 1.497(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
O10 C19 1.454(9) . ?
O12 C37 1.441(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.533(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C38 1.541(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O4 111.40(10) . . ?
O2 Fe1 N2 85.28(10) . . ?
O2 Fe1 N4 88.24(9) . 1_655 ?
O2 Fe1 N1 163.71(10) . . ?
O2 Fe1 N3 91.13(9) . . ?
O4 Fe1 N2 163.32(10) . . ?
O4 Fe1 N4 85.69(9) . 1_655 ?
O4 Fe1 N1 84.55(10) . . ?
O4 Fe1 N3 87.65(9) . . ?
N2 Fe1 N4 95.36(9) . 1_655 ?
N2 Fe1 N3 91.97(9) . . ?
N1 Fe1 N2 78.81(10) . . ?
N1 Fe1 N4 89.75(9) . 1_655 ?
N1 Fe1 N3 92.90(9) . . ?
N3 Fe1 N4 172.56(9) . 1_655 ?
C4 O2 Fe1 135.5(2) . . ?
C16 O4 Fe1 132.9(2) . . ?
C8 N2 Fe1 113.23(18) . . ?
C7 N2 Fe1 125.9(2) . . ?
C7 N2 C8 120.8(3) . . ?
C35 N4 Fe1 121.88(19) . 1_455 ?
C35 N4 C34 116.5(2) . . ?
C34 N4 Fe1 121.64(19) . 1_455 ?
C13 N1 Fe1 113.72(19) . . ?
C14 N1 Fe1 125.2(2) . . ?
C14 N1 C13 120.3(3) . . ?
C21 N3 Fe1 120.4(2) . . ?
C21 N3 C22 116.4(3) . . ?
C22 N3 Fe1 123.3(2) . . ?
C30 C31 C32 123.0(3) . . ?
C29 C31 C32 120.8(3) . . ?
C29 C31 C30 116.1(2) . . ?
C28 C26 C25 121.0(3) . . ?
C27 C26 C25 123.3(3) . . ?
C27 C26 C28 115.7(3) . . ?
C24 C25 C26 122.3(3) . . ?
C23 C25 C26 120.9(3) . . ?
C23 C25 C24 116.8(3) . . ?
C8 C13 N1 116.1(3) . . ?
C12 C13 N1 123.9(3) . . ?
C12 C13 C8 119.9(3) . . ?
C13 C8 N2 117.4(3) . . ?
C13 C8 C9 118.2(3) . . ?
C9 C8 N2 124.3(3) . . ?
C36 C32 C31 119.6(3) . . ?
C36 C32 C33 117.0(2) . . ?
C33 C32 C31 123.2(3) . . ?
N4 C35 H35 118.2 . . ?
N4 C35 C36 123.6(3) . . ?
C36 C35 H35 118.2 . . ?
C32 C36 H36 120.1 . . ?
C35 C36 C32 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
F4 C30 C31 120.6(3) . . ?
F4 C30 C27 117.4(3) . . ?
C27 C30 C31 122.0(3) . . ?
C26 C28 H28 119.1 . . ?
C29 C28 C26 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
O2 C4 C5 122.4(3) . . ?
O2 C4 C3 115.2(3) . . ?
C5 C4 C3 122.3(4) . . ?
C31 C29 H29 119.0 . . ?
C28 C29 C31 122.1(3) . . ?
C28 C29 H29 119.0 . . ?
F3 C27 C26 119.9(3) . . ?
F3 C27 C30 117.8(3) . . ?
C30 C27 C26 122.3(3) . . ?
N3 C21 H21 117.7 . . ?
N3 C21 C24 124.6(3) . . ?
C24 C21 H21 117.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
N4 C34 C33 124.0(3) . . ?
N4 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
N2 C7 H7 116.5 . . ?
N2 C7 C5 127.0(4) . . ?
C5 C7 H7 116.5 . . ?
C25 C24 H24 120.3 . . ?
C21 C24 C25 119.3(3) . . ?
C21 C24 H24 120.3 . . ?
N3 C22 H22 118.5 . . ?
N3 C22 C23 123.1(3) . . ?
C23 C22 H22 118.5 . . ?
N1 C14 H14 116.6 . . ?
N1 C14 C15 126.8(4) . . ?
C15 C14 H14 116.6 . . ?
O4 C16 C15 123.1(3) . . ?
O4 C16 C17 113.2(4) . . ?
C15 C16 C17 123.8(4) . . ?
C14 C15 C18 116.0(4) . . ?
C16 C15 C14 123.7(3) . . ?
C16 C15 C18 120.3(4) . . ?
C4 C5 C7 124.0(3) . . ?
C4 C5 C6 118.0(4) . . ?
C7 C5 C6 118.0(4) . . ?
C25 C23 C22 119.9(3) . . ?
C25 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
F2 C10 C9 120.2(4) . . ?
F2 C10 C11 118.9(4) . . ?
C9 C10 C11 120.9(4) . . ?
F1 C11 C12 120.2(4) . . ?
F1 C11 C10 119.3(4) . . ?
C12 C11 C10 120.4(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 O10 111.1(6) . . ?
O5 C6 C5 118.9(10) . . ?
O5 C6 O10 102.8(12) . . ?
O11 C6 C5 126.1(9) . . ?
O11 C6 O12 114.2(9) . . ?
O12 C6 C5 112.9(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 C15 123.0(13) . . ?
O7 C18 O6 130.7(15) . . ?
O8 C18 C15 113.8(5) . . ?
O9 C18 C15 125.3(9) . . ?
O9 C18 O8 120.8(8) . . ?
O6 C18 C15 106.1(9) . . ?
C18 O8 C1 121.6(9) . . ?
C18 O6 C41 102.0(15) . . ?
O8 C1 H1A 111.9 . . ?
O8 C1 H1B 111.9 . . ?
H1A C1 H1B 109.6 . . ?
C2 C1 O8 99.6(12) . . ?
C2 C1 H1A 111.9 . . ?
C2 C1 H1B 111.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C41 C20 H20A 109.5 . . ?
C41 C20 H20B 109.5 . . ?
C41 C20 H20C 109.5 . . ?
O6 C41 H41A 110.7 . . ?
O6 C41 H41B 110.7 . . ?
C20 C41 O6 105.4(16) . . ?
C20 C41 H41A 110.7 . . ?
C20 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C19 O10 C6 119.8(12) . . ?
C6 O12 C37 116.8(10) . . ?
O12 C37 H37A 109.4 . . ?
O12 C37 H37B 109.4 . . ?
O12 C37 C39 111.0(8) . . ?
H37A C37 H37B 108.0 . . ?
C39 C37 H37A 109.4 . . ?
C39 C37 H37B 109.4 . . ?
O10 C19 H19A 109.9 . . ?
O10 C19 H19B 109.9 . . ?
O10 C19 C38 109.1(10) . . ?
H19A C19 H19B 108.3 . . ?
C38 C19 H19A 109.9 . . ?
C38 C19 H19B 109.9 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C38 H38A 109.5 . . ?
C19 C38 H38B 109.5 . . ?
C19 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C4 C5 -2.0(5) . . . . ?
Fe1 O2 C4 C3 176.7(3) . . . . ?
Fe1 O4 C16 C15 11.3(5) . . . . ?
Fe1 O4 C16 C17 -169.9(3) . . . . ?
Fe1 N2 C8 C13 4.9(3) . . . . ?
Fe1 N2 C8 C9 -173.2(3) . . . . ?
Fe1 N2 C7 C5 0.8(6) . . . . ?
Fe1 N4 C35 C36 -178.4(3) 1_455 . . . ?
Fe1 N4 C34 C33 179.6(3) 1_455 . . . ?
Fe1 N1 C13 C8 -7.2(3) . . . . ?
Fe1 N1 C13 C12 172.3(3) . . . . ?
Fe1 N1 C14 C15 -12.2(5) . . . . ?
Fe1 N3 C21 C24 179.4(3) . . . . ?
Fe1 N3 C22 C23 -178.9(3) . . . . ?
O2 C4 C5 C7 1.0(6) . . . . ?
O2 C4 C5 C6 -178.3(5) . . . . ?
O4 C16 C15 C14 5.6(6) . . . . ?
O4 C16 C15 C18 -176.6(5) . . . . ?
F4 C30 C27 F3 0.8(5) . . . . ?
F4 C30 C27 C26 -179.1(3) . . . . ?
N2 C8 C9 C10 178.8(3) . . . . ?
N2 C7 C5 C4 -0.6(7) . . . . ?
N2 C7 C5 C6 178.8(5) . . . . ?
N4 C35 C36 C32 -1.4(5) . . . . ?
N1 C13 C8 N2 1.5(4) . . . . ?
N1 C13 C8 C9 179.7(3) . . . . ?
N1 C13 C12 C11 178.8(3) . . . . ?
N1 C14 C15 C16 -4.2(7) . . . . ?
N1 C14 C15 C18 177.9(5) . . . . ?
N3 C21 C24 C25 -0.2(6) . . . . ?
N3 C22 C23 C25 -0.9(7) . . . . ?
C31 C32 C36 C35 176.9(3) . . . . ?
C31 C32 C33 C34 -175.6(3) . . . . ?
C31 C30 C27 F3 -179.9(3) . . . . ?
C31 C30 C27 C26 0.2(6) . . . . ?
F2 C10 C11 F1 1.1(7) . . . . ?
F2 C10 C11 C12 179.8(4) . . . . ?
C26 C25 C24 C21 -178.2(3) . . . . ?
C26 C25 C23 C22 178.8(4) . . . . ?
C26 C28 C29 C31 -0.9(6) . . . . ?
C25 C26 C28 C29 -178.0(3) . . . . ?
C25 C26 C27 F3 -1.5(5) . . . . ?
C25 C26 C27 C30 178.4(3) . . . . ?
C13 N1 C14 C15 178.4(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C13 C12 C11 F1 -179.0(4) . . . . ?
C13 C12 C11 C10 2.3(7) . . . . ?
C8 N2 C7 C5 -177.0(4) . . . . ?
C8 C13 C12 C11 -1.7(5) . . . . ?
C8 C9 C10 F2 178.7(4) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C32 C31 C30 F4 1.1(5) . . . . ?
C32 C31 C30 C27 -178.2(3) . . . . ?
C32 C31 C29 C28 178.5(3) . . . . ?
C32 C33 C34 N4 -1.2(6) . . . . ?
C35 N4 C34 C33 -0.1(5) . . . . ?
C36 C32 C33 C34 1.2(5) . . . . ?
C30 C31 C32 C36 138.0(4) . . . . ?
C30 C31 C32 C33 -45.3(5) . . . . ?
C30 C31 C29 C28 -0.7(5) . . . . ?
C28 C26 C25 C24 138.9(4) . . . . ?
C28 C26 C25 C23 -40.4(5) . . . . ?
C28 C26 C27 F3 178.3(3) . . . . ?
C28 C26 C27 C30 -1.8(5) . . . . ?
C33 C32 C36 C35 0.0(5) . . . . ?
C12 C13 C8 N2 -178.0(3) . . . . ?
C12 C13 C8 C9 0.2(5) . . . . ?
C4 C5 C6 O10 158.0(9) . . . . ?
C4 C5 C6 O5 39.0(14) . . . . ?
C4 C5 C6 O11 -15.6(14) . . . . ?
C4 C5 C6 O12 -164.6(6) . . . . ?
C29 C31 C32 C36 -41.2(5) . . . . ?
C29 C31 C32 C33 135.4(4) . . . . ?
C29 C31 C30 F4 -179.6(3) . . . . ?
C29 C31 C30 C27 1.1(5) . . . . ?
C27 C26 C25 C24 -41.3(5) . . . . ?
C27 C26 C25 C23 139.5(4) . . . . ?
C27 C26 C28 C29 2.1(5) . . . . ?
C21 N3 C22 C23 1.7(6) . . . . ?
C9 C10 C11 F1 180.0(4) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C34 N4 C35 C36 1.4(5) . . . . ?
C7 N2 C8 C13 -177.0(3) . . . . ?
C7 N2 C8 C9 4.9(5) . . . . ?
C7 C5 C6 O10 -21.4(12) . . . . ?
C7 C5 C6 O5 -140.4(12) . . . . ?
C7 C5 C6 O11 165.0(11) . . . . ?
C7 C5 C6 O12 16.0(10) . . . . ?
C24 C25 C23 C22 -0.6(6) . . . . ?
C22 N3 C21 C24 -1.2(6) . . . . ?
C14 N1 C13 C8 163.4(3) . . . . ?
C14 N1 C13 C12 -17.1(5) . . . . ?
C14 C15 C18 O7 -145.1(12) . . . . ?
C14 C15 C18 O8 -1.7(10) . . . . ?
C14 C15 C18 O9 174.9(13) . . . . ?
C14 C15 C18 O6 30.7(15) . . . . ?
C16 C15 C18 O7 36.9(14) . . . . ?
C16 C15 C18 O8 -179.7(7) . . . . ?
C16 C15 C18 O9 -3.1(16) . . . . ?
C16 C15 C18 O6 -147.3(13) . . . . ?
C15 C18 O8 C1 -168.6(9) . . . . ?
C15 C18 O6 C41 176.5(16) . . . . ?
C5 C6 O10 C19 -160.6(12) . . . . ?
C5 C6 O12 C37 179.6(7) . . . . ?
C23 C25 C24 C21 1.1(5) . . . . ?
C3 C4 C5 C7 -177.6(4) . . . . ?
C3 C4 C5 C6 3.1(7) . . . . ?
C6 O10 C19 C38 -65(2) . . . . ?
C6 O12 C37 C39 73.1(14) . . . . ?
C17 C16 C15 C14 -173.2(4) . . . . ?
C17 C16 C15 C18 4.7(7) . . . . ?
C18 O8 C1 C2 -94.0(19) . . . . ?
C18 O6 C41 C20 144(4) . . . . ?
O7 C18 O6 C41 -8(3) . . . . ?
O9 C18 O8 C1 14.6(18) . . . . ?
O5 C6 O10 C19 -32(2) . . . . ?
O11 C6 O12 C37 26.8(15) . . . . ?


_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_2-120k
_database_code_depnum_ccdc_archive 'CCDC 2347771'
loop_
_audit_author_name
_audit_author_address
'YU LUO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H31 F3 Fe N4 O6, C36 H29.207 F3 Fe N4 O6, 0.25(C H4 O), 0.5[], 0.5[]'
_chemical_formula_sum            'C72.25 H61.21 F6 Fe2 N8 O12.25'
_chemical_formula_weight         1463.19
_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'
F F 0.0171 0.0103 '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                   12.217(5)
_cell_length_b                   13.650(8)
_cell_length_c                   23.294(9)
_cell_angle_alpha                97.356(15)
_cell_angle_beta                 93.002(12)
_cell_angle_gamma                107.035(17)
_cell_volume                     3667(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.9327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1509
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83716
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9006
_reflns_number_total             13871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13871
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+9.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C73
 1.4 with sigma of 0.02
 C79-C78
 1.54 with sigma of 0.02
 O7-C78
 1.45 with sigma of 0.02
 O7-C79
 2.45 with sigma of 0.04
3. Restrained planarity
 C46, C75, C76, C51, C74, C71, F11, F10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C78 \\sim C79: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C78 \\sim C79 \\sim O7 \\sim O14 \\sim C3: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
F10 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
H65 \\sim F8 \\sim C46 \\sim C75 \\sim C76 \\sim C51 \\sim C74 \\sim C71:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O15 \\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H63)=Sof(F5)=1-FVAR(1)
 Sof(H65)=Sof(F8)=FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(C74)=Sof(H74)=Sof(C71)=1-FVAR(2)
 Sof(C48)=Sof(C50)=Sof(H50)=Sof(C47)=Sof(C49)=FVAR(2)
 Sof(O7)=Sof(O14)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=1-FVAR(3)
 Sof(O8)=Sof(O15)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 FVAR(3)
 Fixed Sof: O13(0.25) H13(0.25) C73(0.25) H73A(0.25) H73B(0.25) H73C(0.25)
 F9(0.25) F7(0.25) F6(0.25) F11(0.125) F10(0.125)
6.a Riding coordinates:
 O13(H13), C79(H79A,H79B,H79C)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C39(H39A,H39B), C19(H19A,H19B), C1(H1A,H1B), C78(H78A,H78B)
6.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C27(H27), C56(H56), C55(H55), C57(H57), C53(H53), C58(H58),
 C59(H59), C54(H54), C70(H70), C7(H7), C42(H42), C66(H66), C65(H65), C34(H34),
 C29(H29), C32(H32), C44(H44), C72(H72), C9(H9), C60(H60), C69(H69), C43(H43),
 C63(H63), C12(H12), C14(H14), C41(H41), C75(H75), C74(H74), C50(H50), C77(H77)
6.d Fitted hexagon refined as free rotating group:
 C46(C75,C76,C51,C74,C71)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C4(H4A,H4B,
 H4C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C), C73(H73A,
 H73B,H73C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 0.49977(5) 0.25325(5) 0.87233(3) 0.02434(18) Uani 1 1 d . . . . .
Fe1 Fe 0.22658(5) 0.48119(5) 0.38200(3) 0.02609(18) Uani 1 1 d . . . . .
O1 O 0.1418(3) 0.5210(2) 0.32115(13) 0.0299(7) Uani 1 1 d . . . . .
O2 O 0.2935(3) 0.4141(2) 0.32122(12) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.4265(3) 0.3086(2) 0.81391(12) 0.0267(7) Uani 1 1 d . . . . .
O4 O 0.5686(3) 0.1878(2) 0.81124(13) 0.0293(7) Uani 1 1 d . . . . .
F4 F 0.5133(3) 0.1623(3) 1.13486(13) 0.0635(10) Uani 1 1 d . . . . .
O9 O 0.2596(3) 0.5234(3) 0.93390(15) 0.0480(10) Uani 1 1 d . . . . .
N8 N 1.3609(3) 1.1278(3) 0.86307(15) 0.0268(8) Uani 1 1 d . . . . .
N6 N 0.5664(3) 0.1992(3) 0.93149(15) 0.0257(8) Uani 1 1 d . . . . .
N5 N 0.4397(3) 0.3206(3) 0.93412(15) 0.0238(8) Uani 1 1 d . . . . .
N7 N 0.6362(3) 0.3792(3) 0.87686(15) 0.0259(8) Uani 1 1 d . . . . .
O12 O 0.7654(3) 0.0193(3) 0.92430(16) 0.0493(10) Uani 1 1 d . . . . .
F2 F 0.3480(3) 0.4949(3) 0.65437(13) 0.0748(12) Uani 1 1 d . . . . .
N1 N 0.1641(3) 0.5488(3) 0.44273(15) 0.0279(9) Uani 1 1 d . . . . .
F3 F 0.3972(3) 0.3022(3) 1.13890(13) 0.0686(11) Uani 1 1 d . . . . .
O10 O 0.2762(4) 0.5443(3) 0.84127(14) 0.0490(10) Uani 1 1 d . . . . .
N3 N 0.0985(3) 0.3499(3) 0.37711(15) 0.0282(9) Uani 1 1 d . . . . .
F1 F 0.1931(4) 0.6020(3) 0.65412(13) 0.0778(12) Uani 1 1 d . . . . .
N4 N -0.6445(3) -0.3900(3) 0.38095(15) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.3078(3) 0.4427(3) 0.44272(15) 0.0279(9) Uani 1 1 d . . . . .
O8 O -0.0586(6) 0.7110(6) 0.4363(4) 0.0428(18) Uani 0.710(6) 1 d . . P A 3
C25 C 0.3746(4) 0.3771(3) 0.82109(19) 0.0286(10) Uani 1 1 d . . . . .
C64 C 0.8904(4) 0.7313(3) 0.8337(2) 0.0311(11) Uani 1 1 d . . . . .
H64 H 0.823959 0.709922 0.806613 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3853(4) 0.3882(3) 0.92934(19) 0.0275(10) Uani 1 1 d . . . . .
H27 H 0.363814 0.418388 0.964307 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4601(4) 0.2889(3) 0.98837(19) 0.0284(10) Uani 1 1 d . . . . .
C24 C 0.3546(4) 0.4218(3) 0.87713(18) 0.0281(10) Uani 1 1 d . . . . .
C56 C -0.6139(4) -0.3606(4) 0.3297(2) 0.0348(11) Uani 1 1 d . . . . .
H56 H -0.655825 -0.402684 0.295248 0.042 Uiso 1 1 calc R U . . .
C55 C -0.5820(4) -0.3290(3) 0.4288(2) 0.0315(11) Uani 1 1 d . . . . .
H55 H -0.601261 -0.347602 0.465733 0.038 Uiso 1 1 calc R U . . .
C57 C 0.6964(4) 0.4356(3) 0.92691(18) 0.0265(10) Uani 1 1 d . . . . .
H57 H 0.677799 0.410911 0.962581 0.032 Uiso 1 1 calc R U . . .
C53 C -0.5251(4) -0.2728(4) 0.3239(2) 0.0337(11) Uani 1 1 d . . . . .
H53 H -0.508491 -0.255219 0.286443 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2050(4) 0.5379(4) 0.49906(19) 0.0304(11) Uani 1 1 d . . . . .
C58 C 0.6668(4) 0.4159(3) 0.82723(19) 0.0307(11) Uani 1 1 d . . . . .
H58 H 0.627725 0.376391 0.791553 0.037 Uiso 1 1 calc R U . . .
C59 C 0.7835(4) 0.5276(3) 0.92828(19) 0.0277(10) Uani 1 1 d . . . . .
H59 H 0.824274 0.563485 0.964361 0.033 Uiso 1 1 calc R U . . .
C62 C 0.9005(4) 0.6681(3) 0.87518(19) 0.0268(10) Uani 1 1 d . . . . .
O11 O 0.8188(5) 0.0351(5) 0.8354(2) 0.0898(18) Uani 1 1 d . . . . .
C54 C -0.4922(4) -0.2418(4) 0.4270(2) 0.0352(11) Uani 1 1 d . . . . .
H54 H -0.451140 -0.202136 0.462244 0.042 Uiso 1 1 calc R U . . .
C61 C 0.8121(4) 0.5683(3) 0.87674(19) 0.0267(10) Uani 1 1 d . . . . .
C33 C 0.5268(4) 0.2200(3) 0.98667(18) 0.0271(10) Uani 1 1 d . . . . .
C45 C -0.0850(4) 0.1634(3) 0.3691(2) 0.0302(10) Uani 1 1 d . . . . .
C13 C 0.2842(4) 0.4811(4) 0.49924(18) 0.0293(10) Uani 1 1 d . . . . .
C67 C 1.0739(4) 0.8563(3) 0.8685(2) 0.0301(10) Uani 1 1 d . . . . .
O5 O 0.5085(5) 0.2549(4) 0.43400(18) 0.0844(17) Uani 1 1 d . . . . .
C70 C 1.3738(4) 1.0326(3) 0.8628(2) 0.0310(11) Uani 1 1 d . . . . .
H70 H 1.448932 1.025871 0.862064 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0943(4) 0.6039(4) 0.4351(2) 0.0372(12) Uani 1 1 d . . . . .
H7 H 0.071206 0.635659 0.469168 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0638(4) 0.3051(4) 0.4245(2) 0.0347(11) Uani 1 1 d . . . . .
H42 H 0.103085 0.338002 0.461417 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3639(4) 0.3633(4) 0.3264(2) 0.0342(11) Uani 1 1 d . . . . .
C66 C 0.9735(4) 0.8237(3) 0.8308(2) 0.0296(10) Uani 1 1 d . . . . .
H66 H 0.962193 0.865422 0.802753 0.035 Uiso 1 1 calc R U . . .
C65 C 1.0835(4) 0.7940(4) 0.9104(2) 0.0325(11) Uani 1 1 d . . . . .
H65 H 1.150504 0.815048 0.937122 0.039 Uiso 0.345(8) 1 calc R U P B 2
C68 C 1.1698(4) 0.9505(3) 0.86403(19) 0.0295(10) Uani 1 1 d . . . . .
C34 C 0.6402(4) 0.1461(3) 0.9252(2) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.668437 0.125211 0.958896 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4177(4) 0.3179(4) 1.0405(2) 0.0358(12) Uani 1 1 d . . . . .
H29 H 0.374435 0.365670 1.042390 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2935(4) 0.4990(4) 0.8875(2) 0.0349(11) Uani 1 1 d . . . . .
C5 C 0.0774(4) 0.5783(4) 0.3261(2) 0.0328(11) Uani 1 1 d . . . . .
C35 C 0.6809(4) 0.1176(4) 0.8709(2) 0.0347(11) Uani 1 1 d . . . . .
C32 C 0.5450(4) 0.1769(4) 1.0360(2) 0.0373(12) Uani 1 1 d . . . . .
H32 H 0.587396 0.128512 1.034953 0.045 Uiso 1 1 calc R U . . .
C44 C -0.0490(4) 0.2083(4) 0.3201(2) 0.0339(11) Uani 1 1 d . . . . .
H44 H -0.086397 0.175963 0.282734 0.041 Uiso 1 1 calc R U . . .
C72 C 1.1567(4) 1.0467(3) 0.8596(2) 0.0328(11) Uani 1 1 d . . . . .
H72 H 1.081815 1.054085 0.856368 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1735(5) 0.5785(4) 0.5520(2) 0.0426(13) Uani 1 1 d . . . . .
H9 H 0.119549 0.616441 0.552499 0.051 Uiso 1 1 calc R U . . .
C52 C -0.4605(4) -0.2105(4) 0.3738(2) 0.0336(11) Uani 1 1 d . . . . .
C60 C 0.7514(4) 0.5074(4) 0.8252(2) 0.0317(11) Uani 1 1 d . . . . .
H60 H 0.768725 0.529494 0.788734 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6445(4) 0.1411(4) 0.8170(2) 0.0351(11) Uani 1 1 d . . . . .
C69 C 1.2822(4) 0.9448(3) 0.8637(2) 0.0320(11) Uani 1 1 d . . . . .
H69 H 1.295842 0.879845 0.863977 0.038 Uiso 1 1 calc R U . . .
C43 C -0.0249(4) 0.2152(4) 0.4222(2) 0.0335(11) Uani 1 1 d . . . . .
H43 H -0.045470 0.187946 0.457049 0.040 Uiso 1 1 calc R U . . .
C63 C 0.9998(4) 0.7036(3) 0.9145(2) 0.0323(11) Uani 1 1 d . . . . .
H63 H 1.009024 0.664491 0.944358 0.039 Uiso 0.655(8) 1 calc R U P B 1
C12 C 0.3331(5) 0.4665(4) 0.5517(2) 0.0398(12) Uani 1 1 d . . . . .
H12 H 0.387430 0.428933 0.552226 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3731(4) 0.3830(4) 0.4351(2) 0.0366(12) Uani 1 1 d . . . . .
H14 H 0.405116 0.366198 0.469175 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0404(4) 0.2992(4) 0.3254(2) 0.0316(11) Uani 1 1 d . . . . .
H41 H 0.062471 0.327844 0.291175 0.038 Uiso 1 1 calc R U . . .
C46 C -0.1822(3) 0.0643(3) 0.3671(2) 0.0331(11) Uani 1 1 d G U . . .
C75 C -0.1852(7) 0.0100(6) 0.4139(3) 0.035(4) Uani 0.207(6) 1 d G U P C 2
H75 H -0.125651 0.034106 0.444887 0.042 Uiso 0.207(6) 1 calc R U P C 2
C76 C -0.2754(7) -0.0794(6) 0.4153(3) 0.035(4) Uani 0.207(6) 1 d G U P C 2
C51 C -0.3625(4) -0.1147(3) 0.3700(2) 0.0361(11) Uani 1 1 d G U . C .
C74 C -0.3595(7) -0.0604(7) 0.3232(3) 0.044(4) Uani 0.207(6) 1 d G U P C 2
H74 H -0.419014 -0.084446 0.292226 0.053 Uiso 0.207(6) 1 calc R U P C 2
C71 C -0.2693(7) 0.0291(6) 0.3218(3) 0.040(4) Uani 0.207(6) 1 d G U P C 2
C30 C 0.4394(5) 0.2769(5) 1.0883(2) 0.0466(14) Uani 1 1 d . . . . .
O6 O 0.4929(5) 0.2242(4) 0.33740(18) 0.0928(19) Uani 1 1 d . . . . .
C6 C 0.0495(5) 0.6207(4) 0.3805(2) 0.0410(13) Uani 1 1 d . . . . .
C31 C 0.5005(5) 0.2054(4) 1.0862(2) 0.0432(13) Uani 1 1 d . . . . .
C17 C 0.4056(5) 0.3290(5) 0.2697(2) 0.0472(14) Uani 1 1 d . . . . .
H17A H 0.370208 0.254182 0.258240 0.071 Uiso 1 1 calc R U . . .
H17B H 0.489427 0.344768 0.274545 0.071 Uiso 1 1 calc R U . . .
H17C H 0.384278 0.365737 0.239578 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4014(5) 0.3404(4) 0.3816(2) 0.0423(13) Uani 1 1 d . . . . .
C26 C 0.3367(5) 0.4071(4) 0.7653(2) 0.0446(13) Uani 1 1 d . . . . .
H26A H 0.254206 0.399196 0.763716 0.067 Uiso 1 1 calc R U . . .
H26B H 0.351829 0.362332 0.732265 0.067 Uiso 1 1 calc R U . . .
H26C H 0.379396 0.479508 0.763474 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2219(5) 0.5621(5) 0.6024(2) 0.0521(15) Uani 1 1 d . . . . .
C37 C 0.6918(6) 0.1127(5) 0.7609(2) 0.0576(16) Uani 1 1 d . . . . .
H37A H 0.647155 0.126182 0.728302 0.086 Uiso 1 1 calc R U . . .
H37B H 0.686462 0.038975 0.755948 0.086 Uiso 1 1 calc R U . . .
H37C H 0.772428 0.154350 0.762089 0.086 Uiso 1 1 calc R U . . .
C38 C 0.7620(5) 0.0558(5) 0.8733(2) 0.0490(14) Uani 1 1 d . . . . .
C22 C 0.2078(6) 0.6145(5) 0.8490(2) 0.0549(16) Uani 1 1 d . . . . .
H22A H 0.242827 0.670458 0.882012 0.066 Uiso 1 1 calc R U . . .
H22B H 0.129041 0.576910 0.857192 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3006(5) 0.5079(5) 0.6029(2) 0.0501(15) Uani 1 1 d . . . . .
O7 O -0.0021(18) 0.7514(15) 0.3366(7) 0.080(3) Uani 0.290(6) 1 d D U P A 4
C4 C 0.0294(5) 0.5975(5) 0.2688(2) 0.0523(15) Uani 1 1 d . . . . .
H4A H 0.063924 0.670186 0.264169 0.078 Uiso 1 1 calc R U . . .
H4B H -0.054228 0.582410 0.268429 0.078 Uiso 1 1 calc R U . . .
H4C H 0.047236 0.552486 0.236811 0.078 Uiso 1 1 calc R U . . .
C39 C 0.8364(6) -0.0491(5) 0.9289(3) 0.0622(18) Uani 1 1 d . . . . .
H39A H 0.916422 -0.013618 0.921627 0.075 Uiso 1 1 calc R U . . .
H39B H 0.806171 -0.112463 0.899810 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4713(6) 0.2716(6) 0.3874(2) 0.0650(19) Uani 1 1 d . . . . .
C3 C -0.0269(7) 0.6852(6) 0.3832(3) 0.0716(15) Uani 1 1 d . U . . .
F8 F 1.0221(7) 0.6481(7) 0.9556(4) 0.047(3) Uani 0.345(8) 1 d . . P B 2
C19 C 0.5598(9) 0.1526(8) 0.3408(3) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.518621 0.094151 0.360342 0.130 Uiso 1 1 calc R U . . .
H19B H 0.635304 0.188341 0.363064 0.130 Uiso 1 1 calc R U . . .
C21 C 0.2042(8) 0.6591(5) 0.7936(3) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.172647 0.602815 0.761113 0.118 Uiso 1 1 calc R U . . .
H21B H 0.282203 0.698928 0.787049 0.118 Uiso 1 1 calc R U . . .
H21C H 0.155367 0.704812 0.796570 0.118 Uiso 1 1 calc R U . . .
C40 C 0.8334(6) -0.0761(5) 0.9875(3) 0.0687(19) Uani 1 1 d . . . . .
H40A H 0.872572 -0.128831 0.990284 0.103 Uiso 1 1 calc R U . . .
H40B H 0.753354 -0.103519 0.995906 0.103 Uiso 1 1 calc R U . . .
H40C H 0.872442 -0.014211 1.015614 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5753(9) 0.1148(7) 0.2809(4) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.500194 0.086885 0.258164 0.158 Uiso 1 1 calc R U . . .
H20B H 0.612435 0.060195 0.280965 0.158 Uiso 1 1 calc R U . . .
H20C H 0.623700 0.172157 0.263527 0.158 Uiso 1 1 calc R U . . .
F5 F 1.1751(4) 0.8228(4) 0.9494(2) 0.0503(16) Uani 0.655(8) 1 d . . P B 1
O13 O 1.018(4) -0.332(3) 1.0993(19) 0.224(18) Uani 0.25 1 d D U P . .
H13 H 0.984606 -0.354048 1.127620 0.337 Uiso 0.25 1 d R U P . .
C73 C 0.964(3) -0.262(2) 1.0765(16) 0.102(11) Uani 0.25 1 d D U P . .
H73A H 0.884335 -0.300760 1.061774 0.153 Uiso 0.25 1 calc R U P . .
H73B H 1.005848 -0.233254 1.044850 0.153 Uiso 0.25 1 calc R U P . .
H73C H 0.964930 -0.206282 1.107489 0.153 Uiso 0.25 1 calc R U P . .
C48 C -0.2109(6) -0.0143(5) 0.3229(3) 0.0363(17) Uani 0.793(6) 1 d . . P C 1
C50 C -0.3018(6) -0.1035(5) 0.3242(3) 0.0401(18) Uani 0.793(6) 1 d . . P C 1
H50 H -0.320731 -0.157384 0.291799 0.048 Uiso 0.793(6) 1 calc R U P C 1
C47 C -0.2532(6) 0.0611(5) 0.4137(3) 0.0366(16) Uani 0.793(6) 1 d . . P C 1
C49 C -0.3443(5) -0.0273(5) 0.4155(3) 0.0363(16) Uani 0.793(6) 1 d . . P C 1
F9 F -0.1520(9) -0.0089(7) 0.2765(4) 0.037(3) Uani 0.25 1 d . . P C 1
F7 F -0.2402(10) 0.1380(9) 0.4559(5) 0.047(3) Uani 0.25 1 d . . P C 1
F6 F -0.4128(10) -0.0217(9) 0.4571(4) 0.043(3) Uani 0.25 1 d . . P C 1
F11 F -0.259(2) -0.136(2) 0.4568(11) 0.067(8) Uani 0.125 1 d . . P C 2
F10 F -0.259(2) 0.062(2) 0.2703(10) 0.063(7) Uani 0.125 1 d . U P C 2
C77 C 1.2520(4) 1.1325(4) 0.85990(19) 0.0310(11) Uani 1 1 d . . . . .
H77 H 1.240061 1.197665 0.857750 0.037 Uiso 1 1 calc R U . . .
O15 O -0.0857(7) 0.6970(6) 0.3403(3) 0.0699(15) Uani 0.710(6) 1 d . U P A 3
O14 O -0.020(2) 0.747(2) 0.4311(11) 0.072(5) Uani 0.290(6) 1 d . U P A 4
C1 C -0.1359(8) 0.7743(7) 0.4398(4) 0.061(3) Uani 0.710(6) 1 d . . P A 3
H1A H -0.173985 0.768046 0.476254 0.074 Uiso 0.710(6) 1 calc R U P A 3
H1B H -0.196166 0.749067 0.406735 0.074 Uiso 0.710(6) 1 calc R U P A 3
C2 C -0.0710(13) 0.8862(10) 0.4386(6) 0.114(5) Uani 0.710(6) 1 d . . P A 3
H2A H -0.033684 0.892363 0.402460 0.170 Uiso 0.710(6) 1 calc R U P A 3
H2B H -0.012540 0.911567 0.471917 0.170 Uiso 0.710(6) 1 calc R U P A 3
H2C H -0.124624 0.927405 0.440665 0.170 Uiso 0.710(6) 1 calc R U P A 3
C78 C -0.073(2) 0.818(2) 0.3405(11) 0.090(4) Uani 0.290(6) 1 d D U P A 4
H78A H -0.058584 0.859097 0.379889 0.108 Uiso 0.290(6) 1 calc R U P A 4
H78B H -0.155051 0.774740 0.335475 0.108 Uiso 0.290(6) 1 calc R U P A 4
C79 C -0.053(3) 0.893(2) 0.2945(13) 0.129(7) Uani 0.290(6) 1 d D U P A 4
H79A H -0.049945 0.855496 0.256268 0.193 Uiso 0.290(6) 1 d R U P A 4
H79B H 0.016715 0.951856 0.304668 0.193 Uiso 0.290(6) 1 d R U P A 4
H79C H -0.120455 0.918776 0.293438 0.193 Uiso 0.290(6) 1 d R U P A 4


_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
Fe2 O3 1.938(3) . ?
Fe2 O4 1.942(3) . ?
Fe2 N8 2.006(4) 1_445 ?
Fe2 N6 1.898(4) . ?
Fe2 N5 1.903(4) . ?
Fe2 N7 2.001(4) . ?
Fe1 O1 1.936(3) . ?
Fe1 O2 1.934(3) . ?
Fe1 N1 1.905(4) . ?
Fe1 N3 1.990(4) . ?
Fe1 N4 1.991(4) 1_665 ?
Fe1 N2 1.900(4) . ?
O1 C5 1.261(6) . ?
O2 C16 1.263(6) . ?
O3 C25 1.274(5) . ?
O4 C36 1.280(6) . ?
F4 C31 1.365(5) . ?
O9 C23 1.219(6) . ?
N8 C70 1.352(6) . ?
N8 C77 1.349(6) . ?
N6 C33 1.421(5) . ?
N6 C34 1.315(6) . ?
N5 C27 1.298(6) . ?
N5 C28 1.420(5) . ?
N7 C57 1.357(5) . ?
N7 C58 1.346(5) . ?
O12 C38 1.348(6) . ?
O12 C39 1.458(6) . ?
F2 C11 1.359(6) . ?
N1 C8 1.421(6) . ?
N1 C7 1.311(6) . ?
F3 C30 1.355(5) . ?
O10 C23 1.345(5) . ?
O10 C22 1.446(6) . ?
N3 C42 1.358(5) . ?
N3 C41 1.357(6) . ?
F1 C10 1.364(6) . ?
N4 C56 1.344(5) . ?
N4 C55 1.349(6) . ?
N2 C13 1.429(6) . ?
N2 C14 1.301(6) . ?
O8 C3 1.351(10) . ?
O8 C1 1.453(11) . ?
C25 C24 1.433(6) . ?
C25 C26 1.502(6) . ?
C64 H64 0.9500 . ?
C64 C62 1.399(6) . ?
C64 C66 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C24 1.424(6) . ?
C28 C33 1.412(6) . ?
C28 C29 1.402(6) . ?
C24 C23 1.463(7) . ?
C56 H56 0.9500 . ?
C56 C53 1.389(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.369(6) . ?
C57 H57 0.9500 . ?
C57 C59 1.383(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.399(6) . ?
C8 C13 1.407(7) . ?
C8 C9 1.405(6) . ?
C58 H58 0.9500 . ?
C58 C60 1.376(6) . ?
C59 H59 0.9500 . ?
C59 C61 1.405(6) . ?
C62 C61 1.476(6) . ?
C62 C63 1.404(7) . ?
O11 C38 1.206(6) . ?
C54 H54 0.9500 . ?
C54 C52 1.399(6) . ?
C61 C60 1.405(6) . ?
C33 C32 1.392(6) . ?
C45 C44 1.396(6) . ?
C45 C43 1.395(6) . ?
C45 C46 1.509(5) . ?
C13 C12 1.395(6) . ?
C67 C66 1.394(7) . ?
C67 C65 1.397(6) . ?
C67 C68 1.483(6) . ?
O5 C18 1.230(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.431(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C16 C17 1.507(7) . ?
C16 C15 1.444(7) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
C65 C63 1.370(6) . ?
C65 F5 1.332(6) . ?
C68 C72 1.384(6) . ?
C68 C69 1.399(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.432(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(7) . ?
C5 C6 1.426(7) . ?
C5 C4 1.513(7) . ?
C35 C36 1.416(7) . ?
C35 C38 1.481(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(7) . ?
C44 H44 0.9500 . ?
C44 C41 1.379(6) . ?
C72 H72 0.9500 . ?
C72 C77 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(7) . ?
C52 C51 1.509(5) . ?
C60 H60 0.9500 . ?
C36 C37 1.507(7) . ?
C69 H69 0.9500 . ?
C43 H43 0.9500 . ?
C63 H63 0.9500 . ?
C63 F8 1.357(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(7) . ?
C41 H41 0.9500 . ?
C46 C75 1.3900 . ?
C46 C71 1.3900 . ?
C46 C48 1.339(7) . ?
C46 C47 1.422(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 C51 1.3900 . ?
C76 F11 1.35(3) . ?
C51 C74 1.3900 . ?
C51 C50 1.331(7) . ?
C51 C49 1.447(8) . ?
C74 H74 0.9500 . ?
C74 C71 1.3900 . ?
C71 F10 1.34(2) . ?
C30 C31 1.389(7) . ?
O6 C18 1.336(7) . ?
O6 C19 1.451(8) . ?
C6 C3 1.458(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 C18 1.455(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 C11 1.376(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.499(8) . ?
O7 C3 1.487(18) . ?
O7 C78 1.429(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.458(8) . ?
C3 O15 1.255(8) . ?
C3 O14 1.29(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.466(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O13 H13 0.8398 . ?
O13 C73 1.438(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C48 C50 1.391(8) . ?
C48 F9 1.328(11) . ?
C50 H50 0.9500 . ?
C47 C49 1.388(8) . ?
C47 F7 1.309(13) . ?
C49 F6 1.322(12) . ?
C77 H77 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.558(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9797 . ?

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
O3 Fe2 O4 89.04(13) . . ?
O3 Fe2 N8 89.46(14) . 1_445 ?
O3 Fe2 N7 87.67(14) . . ?
O4 Fe2 N8 90.94(14) . 1_445 ?
O4 Fe2 N7 87.46(14) . . ?
N6 Fe2 O3 177.61(14) . . ?
N6 Fe2 O4 93.08(15) . . ?
N6 Fe2 N8 89.39(15) . 1_445 ?
N6 Fe2 N5 85.31(15) . . ?
N6 Fe2 N7 93.53(15) . . ?
N5 Fe2 O3 92.62(14) . . ?
N5 Fe2 O4 177.17(15) . . ?
N5 Fe2 N8 91.37(15) . 1_445 ?
N5 Fe2 N7 90.31(15) . . ?
N7 Fe2 N8 176.73(14) . 1_445 ?
O1 Fe1 N3 88.93(14) . . ?
O1 Fe1 N4 88.84(14) . 1_665 ?
O2 Fe1 O1 87.39(13) . . ?
O2 Fe1 N3 88.75(14) . . ?
O2 Fe1 N4 87.80(14) . 1_665 ?
N1 Fe1 O1 93.46(15) . . ?
N1 Fe1 O2 178.70(15) . . ?
N1 Fe1 N3 92.25(15) . . ?
N1 Fe1 N4 91.24(16) . 1_665 ?
N3 Fe1 N4 175.97(15) . 1_665 ?
N2 Fe1 O1 178.92(15) . . ?
N2 Fe1 O2 93.65(15) . . ?
N2 Fe1 N1 85.50(17) . . ?
N2 Fe1 N3 90.81(16) . . ?
N2 Fe1 N4 91.48(15) . 1_665 ?
C5 O1 Fe1 128.5(3) . . ?
C16 O2 Fe1 128.3(3) . . ?
C25 O3 Fe2 128.6(3) . . ?
C36 O4 Fe2 127.7(3) . . ?
C70 N8 Fe2 120.0(3) . 1_665 ?
C77 N8 Fe2 123.4(3) . 1_665 ?
C77 N8 C70 116.5(4) . . ?
C33 N6 Fe2 112.8(3) . . ?
C34 N6 Fe2 126.7(3) . . ?
C34 N6 C33 120.5(4) . . ?
C27 N5 Fe2 125.7(3) . . ?
C27 N5 C28 121.6(4) . . ?
C28 N5 Fe2 112.6(3) . . ?
C57 N7 Fe2 124.9(3) . . ?
C58 N7 Fe2 118.3(3) . . ?
C58 N7 C57 116.6(4) . . ?
C38 O12 C39 116.0(4) . . ?
C8 N1 Fe1 113.0(3) . . ?
C7 N1 Fe1 125.1(3) . . ?
C7 N1 C8 121.9(4) . . ?
C23 O10 C22 116.2(4) . . ?
C42 N3 Fe1 122.8(3) . . ?
C41 N3 Fe1 121.4(3) . . ?
C41 N3 C42 115.8(4) . . ?
C56 N4 Fe1 119.4(3) . 1_445 ?
C56 N4 C55 116.0(4) . . ?
C55 N4 Fe1 124.6(3) . 1_445 ?
C13 N2 Fe1 112.8(3) . . ?
C14 N2 Fe1 124.9(3) . . ?
C14 N2 C13 122.2(4) . . ?
C3 O8 C1 116.9(7) . . ?
O3 C25 C24 123.2(4) . . ?
O3 C25 C26 113.7(4) . . ?
C24 C25 C26 123.0(4) . . ?
C62 C64 H64 118.9 . . ?
C66 C64 H64 118.9 . . ?
C66 C64 C62 122.3(4) . . ?
N5 C27 H27 116.6 . . ?
N5 C27 C24 126.7(4) . . ?
C24 C27 H27 116.6 . . ?
C33 C28 N5 114.4(4) . . ?
C29 C28 N5 125.7(4) . . ?
C29 C28 C33 119.9(4) . . ?
C25 C24 C23 125.2(4) . . ?
C27 C24 C25 122.2(4) . . ?
C27 C24 C23 112.4(4) . . ?
N4 C56 H56 117.9 . . ?
N4 C56 C53 124.3(4) . . ?
C53 C56 H56 117.9 . . ?
N4 C55 H55 118.2 . . ?
N4 C55 C54 123.6(4) . . ?
C54 C55 H55 118.2 . . ?
N7 C57 H57 118.6 . . ?
N7 C57 C59 122.9(4) . . ?
C59 C57 H57 118.6 . . ?
C56 C53 H53 120.4 . . ?
C56 C53 C52 119.1(4) . . ?
C52 C53 H53 120.4 . . ?
C13 C8 N1 114.4(4) . . ?
C9 C8 N1 125.8(5) . . ?
C9 C8 C13 119.8(4) . . ?
N7 C58 H58 118.1 . . ?
N7 C58 C60 123.8(4) . . ?
C60 C58 H58 118.1 . . ?
C57 C59 H59 119.7 . . ?
C57 C59 C61 120.5(4) . . ?
C61 C59 H59 119.7 . . ?
C64 C62 C61 121.5(4) . . ?
C64 C62 C63 116.7(4) . . ?
C63 C62 C61 121.8(4) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C52 120.6(4) . . ?
C52 C54 H54 119.7 . . ?
C59 C61 C62 123.5(4) . . ?
C59 C61 C60 115.8(4) . . ?
C60 C61 C62 120.7(4) . . ?
C28 C33 N6 113.9(4) . . ?
C32 C33 N6 126.3(4) . . ?
C32 C33 C28 119.8(4) . . ?
C44 C45 C46 123.9(4) . . ?
C43 C45 C44 116.1(4) . . ?
C43 C45 C46 120.0(4) . . ?
C8 C13 N2 114.4(4) . . ?
C12 C13 N2 125.3(4) . . ?
C12 C13 C8 120.3(4) . . ?
C66 C67 C65 117.0(4) . . ?
C66 C67 C68 122.7(4) . . ?
C65 C67 C68 120.2(4) . . ?
N8 C70 H70 118.6 . . ?
N8 C70 C69 122.8(4) . . ?
C69 C70 H70 118.6 . . ?
N1 C7 H7 116.9 . . ?
N1 C7 C6 126.2(5) . . ?
C6 C7 H7 116.9 . . ?
N3 C42 H42 118.1 . . ?
N3 C42 C43 123.8(4) . . ?
C43 C42 H42 118.1 . . ?
O2 C16 C17 113.9(4) . . ?
O2 C16 C15 123.1(4) . . ?
C15 C16 C17 123.0(5) . . ?
C64 C66 C67 120.7(4) . . ?
C64 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C67 C65 H65 118.8 . . ?
C63 C65 C67 122.5(4) . . ?
C63 C65 H65 118.8 . . ?
F5 C65 C67 120.1(4) . . ?
F5 C65 C63 117.4(4) . . ?
C72 C68 C67 124.5(4) . . ?
C72 C68 C69 115.8(4) . . ?
C69 C68 C67 119.7(4) . . ?
N6 C34 H34 117.8 . . ?
N6 C34 C35 124.3(4) . . ?
C35 C34 H34 117.8 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
O9 C23 O10 120.3(4) . . ?
O9 C23 C24 124.6(4) . . ?
O10 C23 C24 115.2(4) . . ?
O1 C5 C6 123.7(4) . . ?
O1 C5 C4 114.4(4) . . ?
C6 C5 C4 121.9(5) . . ?
C34 C35 C38 115.6(4) . . ?
C36 C35 C34 124.1(5) . . ?
C36 C35 C38 120.2(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.6 . . ?
C45 C44 H44 119.7 . . ?
C41 C44 C45 120.5(4) . . ?
C41 C44 H44 119.7 . . ?
C68 C72 H72 119.7 . . ?
C68 C72 C77 120.6(5) . . ?
C77 C72 H72 119.7 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.7 . . ?
C53 C52 C51 121.3(4) . . ?
C54 C52 C53 116.4(4) . . ?
C54 C52 C51 122.3(4) . . ?
C58 C60 C61 120.2(4) . . ?
C58 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
O4 C36 C35 123.4(4) . . ?
O4 C36 C37 113.9(4) . . ?
C35 C36 C37 122.7(5) . . ?
C70 C69 C68 120.8(4) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C45 C43 H43 119.8 . . ?
C42 C43 C45 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C62 C63 H63 119.6 . . ?
C65 C63 C62 120.8(4) . . ?
C65 C63 H63 119.6 . . ?
F8 C63 C62 122.6(5) . . ?
F8 C63 C65 116.5(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.8 . . ?
N2 C14 H14 116.5 . . ?
N2 C14 C15 126.9(5) . . ?
C15 C14 H14 116.5 . . ?
N3 C41 C44 123.3(4) . . ?
N3 C41 H41 118.3 . . ?
C44 C41 H41 118.3 . . ?
C75 C46 C45 117.7(3) . . ?
C75 C46 C71 120.0 . . ?
C71 C46 C45 122.3(3) . . ?
C48 C46 C45 124.8(4) . . ?
C48 C46 C47 119.1(4) . . ?
C47 C46 C45 115.8(4) . . ?
C46 C75 H75 120.0 . . ?
C46 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C51 C76 C75 120.0 . . ?
F11 C76 C75 114.8(11) . . ?
F11 C76 C51 124.1(11) . . ?
C76 C51 C52 118.5(3) . . ?
C76 C51 C74 120.0 . . ?
C74 C51 C52 121.5(3) . . ?
C50 C51 C52 123.1(5) . . ?
C50 C51 C49 119.3(4) . . ?
C49 C51 C52 117.3(4) . . ?
C51 C74 H74 120.0 . . ?
C71 C74 C51 120.0 . . ?
C71 C74 H74 120.0 . . ?
C74 C71 C46 120.0 . . ?
F10 C71 C46 122.7(10) . . ?
F10 C71 C74 115.5(10) . . ?
F3 C30 C29 120.0(5) . . ?
F3 C30 C31 118.7(4) . . ?
C29 C30 C31 121.3(4) . . ?
C18 O6 C19 117.6(5) . . ?
C7 C6 C3 116.1(5) . . ?
C5 C6 C7 122.9(5) . . ?
C5 C6 C3 121.0(5) . . ?
F4 C31 C32 120.6(5) . . ?
F4 C31 C30 118.4(4) . . ?
C32 C31 C30 121.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C15 C18 123.5(5) . . ?
C14 C15 C16 122.7(5) . . ?
C14 C15 C18 113.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C10 C11 118.8(5) . . ?
C9 C10 F1 119.2(5) . . ?
C9 C10 C11 121.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C35 112.2(4) . . ?
O11 C38 O12 120.6(5) . . ?
O11 C38 C35 127.2(5) . . ?
O10 C22 H22A 110.3 . . ?
O10 C22 H22B 110.3 . . ?
O10 C22 C21 107.1(5) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
F2 C11 C12 119.1(5) . . ?
F2 C11 C10 119.8(5) . . ?
C10 C11 C12 121.1(5) . . ?
C78 O7 C3 108.4(15) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O12 C39 H39A 110.1 . . ?
O12 C39 H39B 110.1 . . ?
O12 C39 C40 107.8(5) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
O5 C18 O6 120.1(6) . . ?
O5 C18 C15 124.5(5) . . ?
O6 C18 C15 115.4(5) . . ?
O8 C3 C6 116.0(6) . . ?
C6 C3 O7 108.1(8) . . ?
O15 C3 O8 116.9(7) . . ?
O15 C3 C6 124.8(6) . . ?
O14 C3 C6 117.1(13) . . ?
O14 C3 O7 106.5(14) . . ?
O6 C19 H19A 110.4 . . ?
O6 C19 H19B 110.4 . . ?
O6 C19 C20 106.9(6) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C73 O13 H13 109.4 . . ?
O13 C73 H73A 109.5 . . ?
O13 C73 H73B 109.5 . . ?
O13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C46 C48 C50 121.7(5) . . ?
F9 C48 C46 120.2(6) . . ?
F9 C48 C50 118.1(6) . . ?
C51 C50 C48 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C48 C50 H50 119.5 . . ?
C49 C47 C46 119.6(5) . . ?
F7 C47 C46 124.2(7) . . ?
F7 C47 C49 116.2(7) . . ?
C47 C49 C51 118.5(5) . . ?
F6 C49 C51 125.0(7) . . ?
F6 C49 C47 116.4(7) . . ?
N8 C77 C72 123.2(4) . . ?
N8 C77 H77 118.4 . . ?
C72 C77 H77 118.4 . . ?
O8 C1 H1A 109.5 . . ?
O8 C1 H1B 109.5 . . ?
O8 C1 C2 110.7(9) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C78 H78A 108.9 . . ?
O7 C78 H78B 108.9 . . ?
O7 C78 C79 113(2) . . ?
H78A C78 H78B 107.7 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C78 C79 H79A 110.0 . . ?
C78 C79 H79B 112.6 . . ?
C78 C79 H79C 105.7 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 O3 C25 C24 -4.6(6) . . . . ?
Fe2 O3 C25 C26 175.2(3) . . . . ?
Fe2 O4 C36 C35 8.7(7) . . . . ?
Fe2 O4 C36 C37 -171.6(4) . . . . ?
Fe2 N8 C70 C69 172.0(3) 1_665 . . . ?
Fe2 N8 C77 C72 -173.0(3) 1_665 . . . ?
Fe2 N6 C33 C28 -8.9(5) . . . . ?
Fe2 N6 C33 C32 168.9(4) . . . . ?
Fe2 N6 C34 C35 -1.7(7) . . . . ?
Fe2 N5 C27 C24 3.4(6) . . . . ?
Fe2 N5 C28 C33 4.1(5) . . . . ?
Fe2 N5 C28 C29 -174.2(4) . . . . ?
Fe2 N7 C57 C59 -173.8(3) . . . . ?
Fe2 N7 C58 C60 173.2(4) . . . . ?
Fe1 O1 C5 C6 -4.0(7) . . . . ?
Fe1 O1 C5 C4 177.0(3) . . . . ?
Fe1 O2 C16 C17 -175.3(3) . . . . ?
Fe1 O2 C16 C15 4.5(7) . . . . ?
Fe1 N1 C8 C13 0.8(5) . . . . ?
Fe1 N1 C8 C9 -179.4(4) . . . . ?
Fe1 N1 C7 C6 2.1(7) . . . . ?
Fe1 N3 C42 C43 179.4(4) . . . . ?
Fe1 N3 C41 C44 -179.8(4) . . . . ?
Fe1 N4 C56 C53 -179.6(4) 1_445 . . . ?
Fe1 N4 C55 C54 178.7(4) 1_445 . . . ?
Fe1 N2 C13 C8 0.9(5) . . . . ?
Fe1 N2 C13 C12 -178.8(4) . . . . ?
Fe1 N2 C14 C15 3.8(7) . . . . ?
O1 C5 C6 C7 1.3(8) . . . . ?
O1 C5 C6 C3 -179.1(5) . . . . ?
O2 C16 C15 C14 -7.5(8) . . . . ?
O2 C16 C15 C18 172.3(5) . . . . ?
O3 C25 C24 C27 -3.9(7) . . . . ?
O3 C25 C24 C23 -178.7(4) . . . . ?
O4 Fe2 N6 C33 -173.4(3) . . . . ?
O4 Fe2 N6 C34 5.5(4) . . . . ?
N8 Fe2 N6 C33 -82.5(3) 1_445 . . . ?
N8 Fe2 N6 C34 96.4(4) 1_445 . . . ?
N8 C70 C69 C68 0.8(7) . . . . ?
N6 C33 C32 C31 -179.9(5) . . . . ?
N6 C34 C35 C36 -1.5(8) . . . . ?
N6 C34 C35 C38 -178.8(5) . . . . ?
N5 Fe2 N6 C33 8.9(3) . . . . ?
N5 Fe2 N6 C34 -172.2(4) . . . . ?
N5 C27 C24 C25 4.5(7) . . . . ?
N5 C27 C24 C23 179.9(4) . . . . ?
N5 C28 C33 N6 3.1(6) . . . . ?
N5 C28 C33 C32 -174.9(4) . . . . ?
N5 C28 C29 C30 176.5(5) . . . . ?
N7 Fe2 N6 C33 98.9(3) . . . . ?
N7 Fe2 N6 C34 -82.2(4) . . . . ?
N7 C57 C59 C61 1.4(7) . . . . ?
N7 C58 C60 C61 0.4(8) . . . . ?
N1 C8 C13 N2 -1.1(5) . . . . ?
N1 C8 C13 C12 178.6(4) . . . . ?
N1 C8 C9 C10 -179.2(5) . . . . ?
N1 C7 C6 C5 -0.4(9) . . . . ?
N1 C7 C6 C3 -180.0(6) . . . . ?
F3 C30 C31 F4 1.3(8) . . . . ?
F3 C30 C31 C32 179.9(5) . . . . ?
N3 C42 C43 C45 0.4(8) . . . . ?
F1 C10 C11 F2 0.0(9) . . . . ?
F1 C10 C11 C12 -179.7(5) . . . . ?
N4 C56 C53 C52 1.3(8) . . . . ?
N4 C55 C54 C52 0.3(8) . . . . ?
N2 C13 C12 C11 -179.5(5) . . . . ?
N2 C14 C15 C16 3.2(9) . . . . ?
N2 C14 C15 C18 -176.7(5) . . . . ?
C25 C24 C23 O9 166.7(5) . . . . ?
C25 C24 C23 O10 -13.6(7) . . . . ?
C64 C62 C61 C59 -147.0(5) . . . . ?
C64 C62 C61 C60 33.4(7) . . . . ?
C64 C62 C63 C65 -2.3(7) . . . . ?
C64 C62 C63 F8 -177.6(6) . . . . ?
C27 N5 C28 C33 -176.1(4) . . . . ?
C27 N5 C28 C29 5.7(7) . . . . ?
C27 C24 C23 O9 -8.5(7) . . . . ?
C27 C24 C23 O10 171.2(4) . . . . ?
C28 N5 C27 C24 -176.4(4) . . . . ?
C28 C33 C32 C31 -2.3(7) . . . . ?
C28 C29 C30 F3 -178.6(5) . . . . ?
C28 C29 C30 C31 -1.3(9) . . . . ?
C56 N4 C55 C54 0.0(7) . . . . ?
C56 C53 C52 C54 -0.8(7) . . . . ?
C56 C53 C52 C51 179.6(5) . . . . ?
C55 N4 C56 C53 -0.8(7) . . . . ?
C55 C54 C52 C53 0.1(8) . . . . ?
C55 C54 C52 C51 179.7(5) . . . . ?
C57 N7 C58 C60 -2.2(7) . . . . ?
C57 C59 C61 C62 177.3(4) . . . . ?
C57 C59 C61 C60 -3.1(7) . . . . ?
C53 C52 C51 C76 -155.1(7) . . . . ?
C53 C52 C51 C74 26.4(9) . . . . ?
C53 C52 C51 C50 -27.5(8) . . . . ?
C53 C52 C51 C49 145.0(5) . . . . ?
C8 N1 C7 C6 179.1(5) . . . . ?
C8 C13 C12 C11 0.8(7) . . . . ?
C8 C9 C10 F1 179.3(5) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C58 N7 C57 C59 1.3(7) . . . . ?
C59 C61 C60 C58 2.3(7) . . . . ?
C62 C64 C66 C67 2.0(7) . . . . ?
C62 C61 C60 C58 -178.1(4) . . . . ?
C54 C52 C51 C76 25.3(9) . . . . ?
C54 C52 C51 C74 -153.2(7) . . . . ?
C54 C52 C51 C50 153.0(6) . . . . ?
C54 C52 C51 C49 -34.6(7) . . . . ?
C61 C62 C63 C65 176.7(4) . . . . ?
C61 C62 C63 F8 1.4(8) . . . . ?
C33 N6 C34 C35 177.1(4) . . . . ?
C33 C28 C29 C30 -1.7(7) . . . . ?
C33 C32 C31 F4 177.9(5) . . . . ?
C33 C32 C31 C30 -0.7(8) . . . . ?
C45 C44 C41 N3 0.3(8) . . . . ?
C45 C46 C75 C76 177.4(4) . . . . ?
C45 C46 C71 C74 -177.3(4) . . . . ?
C45 C46 C71 F10 18.5(18) . . . . ?
C45 C46 C48 C50 179.9(6) . . . . ?
C45 C46 C48 F9 0.4(11) . . . . ?
C45 C46 C47 C49 -179.6(5) . . . . ?
C45 C46 C47 F7 1.5(11) . . . . ?
C13 N2 C14 C15 179.6(5) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C13 C12 C11 F2 -179.6(5) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C67 C65 C63 C62 1.5(7) . . . . ?
C67 C65 C63 F8 177.1(6) . . . . ?
C67 C68 C72 C77 175.3(4) . . . . ?
C67 C68 C69 C70 -176.3(4) . . . . ?
C70 N8 C77 C72 3.5(6) . . . . ?
C7 N1 C8 C13 -176.5(4) . . . . ?
C7 N1 C8 C9 3.2(7) . . . . ?
C7 C6 C3 O8 -8.1(10) . . . . ?
C7 C6 C3 O7 141.7(10) . . . . ?
C7 C6 C3 O15 -170.1(8) . . . . ?
C7 C6 C3 O14 21.4(16) . . . . ?
C42 N3 C41 C44 0.3(7) . . . . ?
C16 C15 C18 O5 176.5(7) . . . . ?
C16 C15 C18 O6 -4.4(10) . . . . ?
C66 C64 C62 C61 -178.4(4) . . . . ?
C66 C64 C62 C63 0.5(7) . . . . ?
C66 C67 C65 C63 1.0(7) . . . . ?
C66 C67 C65 F5 -177.2(5) . . . . ?
C66 C67 C68 C72 49.5(7) . . . . ?
C66 C67 C68 C69 -130.0(5) . . . . ?
C65 C67 C66 C64 -2.8(7) . . . . ?
C65 C67 C68 C72 -132.9(5) . . . . ?
C65 C67 C68 C69 47.6(6) . . . . ?
C68 C67 C66 C64 175.0(4) . . . . ?
C68 C67 C65 C63 -176.8(4) . . . . ?
C68 C67 C65 F5 5.0(7) . . . . ?
C68 C72 C77 N8 1.5(7) . . . . ?
C34 N6 C33 C28 172.2(4) . . . . ?
C34 N6 C33 C32 -10.1(7) . . . . ?
C34 C35 C36 O4 -2.2(8) . . . . ?
C34 C35 C36 C37 178.1(5) . . . . ?
C34 C35 C38 O12 12.7(7) . . . . ?
C34 C35 C38 O11 -169.2(7) . . . . ?
C29 C28 C33 N6 -178.6(4) . . . . ?
C29 C28 C33 C32 3.5(7) . . . . ?
C29 C30 C31 F4 -176.1(5) . . . . ?
C29 C30 C31 C32 2.6(9) . . . . ?
C23 O10 C22 C21 177.5(5) . . . . ?
C5 C6 C3 O8 172.3(6) . . . . ?
C5 C6 C3 O7 -38.0(12) . . . . ?
C5 C6 C3 O15 10.3(12) . . . . ?
C5 C6 C3 O14 -158.2(14) . . . . ?
C44 C45 C43 C42 0.3(7) . . . . ?
C44 C45 C46 C75 159.0(7) . . . . ?
C44 C45 C46 C71 -23.6(9) . . . . ?
C44 C45 C46 C48 31.4(8) . . . . ?
C44 C45 C46 C47 -142.3(5) . . . . ?
C72 C68 C69 C70 4.1(7) . . . . ?
C9 C8 C13 N2 179.1(4) . . . . ?
C9 C8 C13 C12 -1.2(7) . . . . ?
C9 C10 C11 F2 179.0(6) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
C52 C51 C74 C71 178.4(4) . . . . ?
C52 C51 C50 C48 -179.0(6) . . . . ?
C52 C51 C49 C47 178.6(5) . . . . ?
C52 C51 C49 F6 -6.4(11) . . . . ?
C36 C35 C38 O12 -164.7(5) . . . . ?
C36 C35 C38 O11 13.4(10) . . . . ?
C69 C68 C72 C77 -5.2(7) . . . . ?
C43 C45 C44 C41 -0.6(7) . . . . ?
C43 C45 C46 C75 -20.5(8) . . . . ?
C43 C45 C46 C71 156.8(7) . . . . ?
C43 C45 C46 C48 -148.1(6) . . . . ?
C43 C45 C46 C47 38.1(7) . . . . ?
C63 C62 C61 C59 34.0(7) . . . . ?
C63 C62 C61 C60 -145.5(5) . . . . ?
C14 N2 C13 C8 -175.3(4) . . . . ?
C14 N2 C13 C12 5.0(7) . . . . ?
C14 C15 C18 O5 -3.6(10) . . . . ?
C14 C15 C18 O6 175.5(6) . . . . ?
C41 N3 C42 C43 -0.7(7) . . . . ?
C46 C45 C44 C41 179.8(4) . . . . ?
C46 C45 C43 C42 179.8(5) . . . . ?
C46 C75 C76 C51 0.0 . . . . ?
C46 C75 C76 F11 168.5(16) . . . . ?
C46 C48 C50 C51 -1.1(11) . . . . ?
C46 C47 C49 C51 1.2(9) . . . . ?
C46 C47 C49 F6 -174.2(8) . . . . ?
C75 C46 C71 C74 0.0 . . . . ?
C75 C46 C71 F10 -164.2(18) . . . . ?
C75 C76 C51 C52 -178.5(4) . . . . ?
C75 C76 C51 C74 0.0 . . . . ?
C76 C51 C74 C71 0.0 . . . . ?
C51 C74 C71 C46 0.0 . . . . ?
C51 C74 C71 F10 165.3(17) . . . . ?
C71 C46 C75 C76 0.0 . . . . ?
C17 C16 C15 C14 172.2(5) . . . . ?
C17 C16 C15 C18 -8.0(9) . . . . ?
C26 C25 C24 C27 176.4(5) . . . . ?
C26 C25 C24 C23 1.6(7) . . . . ?
C38 O12 C39 C40 177.4(6) . . . . ?
C38 C35 C36 O4 175.0(5) . . . . ?
C38 C35 C36 C37 -4.8(8) . . . . ?
C22 O10 C23 O9 -5.3(7) . . . . ?
C22 O10 C23 C24 175.0(5) . . . . ?
C4 C5 C6 C7 -179.8(5) . . . . ?
C4 C5 C6 C3 -0.2(8) . . . . ?
C39 O12 C38 O11 -2.8(9) . . . . ?
C39 O12 C38 C35 175.4(5) . . . . ?
C18 O6 C19 C20 -177.7(8) . . . . ?
C3 O8 C1 C2 -78.8(11) . . . . ?
C3 O7 C78 C79 179(2) . . . . ?
C19 O6 C18 O5 0.7(12) . . . . ?
C19 O6 C18 C15 -178.4(7) . . . . ?
F5 C65 C63 C62 179.8(5) . . . . ?
C48 C46 C47 C49 6.2(9) . . . . ?
C48 C46 C47 F7 -172.6(9) . . . . ?
C50 C51 C49 C47 -8.6(9) . . . . ?
C50 C51 C49 F6 166.4(9) . . . . ?
C47 C46 C48 C50 -6.5(10) . . . . ?
C47 C46 C48 F9 174.0(8) . . . . ?
C49 C51 C50 C48 8.7(10) . . . . ?
F9 C48 C50 C51 178.5(8) . . . . ?
F7 C47 C49 C51 -179.9(8) . . . . ?
F7 C47 C49 F6 4.7(12) . . . . ?
F11 C76 C51 C52 14.2(18) . . . . ?
F11 C76 C51 C74 -167.4(18) . . . . ?
C77 N8 C70 C69 -4.7(6) . . . . ?
C1 O8 C3 C6 -179.3(7) . . . . ?
C1 O8 C3 O15 -15.8(12) . . . . ?
C78 O7 C3 C6 -177.7(17) . . . . ?
C78 O7 C3 O14 -51(2) . . . . ?

_platon_squeeze_details          
;
TITL 1                P -1         R = 0.09
CELL   12.2170   13.6500   23.2940     97.36     93.00    107.04
SPGR P-1
# Solvent Accessible Volume =       373
# Electrons Found in S.A.V. =        64
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.734 0.903 0.418 !       1.84 eA-3
Q102 0.818 1.008 0.408 !       1.72 eA-3
Q103 0.045 0.980 0.260 !       1.66 eA-3
C104 0.202 0.986 0.368 !       1.61 eA-3
Q105 0.354 0.984 0.440 !       1.59 eA-3
C106 0.194 0.909 0.366 !       1.58 eA-3
C107 0.890 0.781 0.238 !       1.56 eA-3
C108 0.251 0.101 0.378 !       1.52 eA-3
Q109 0.739 0.856 0.462 !       1.52 eA-3
Q110 0.941 0.749 0.061 !       1.46 eA-3
Q111 0.746 0.050 0.268 !       1.24 eA-3
Q112 0.559 0.065 0.479 !       1.22 eA-3
Q113 0.017 0.767 0.336 !       1.14 eA-3
C114 0.096 1.003 0.314 !       1.13 eA-3
C115 0.171 0.067 0.365 !       1.08 eA-3
Q116 0.961 0.879 0.270 !       1.06 eA-3
Q117 0.945 0.828 0.332 !       1.04 eA-3
Q118 0.990 0.719 0.102 !       1.04 eA-3
C119 0.286 0.891 0.413 !       1.04 eA-3
C120 0.174 0.093 0.344 !       1.04 eA-3
Q121 0.722 0.026 0.328 !       0.99 eA-3
C122 0.307 0.079 0.422 !       0.98 eA-3
Q123 0.639 0.952 0.316 !       0.94 eA-3
Q124 0.444 1.000 0.477 !       0.91 eA-3
C125 0.091 0.928 0.318 !       0.89 eA-3
Q126 0.906 0.691 0.336 !       0.89 eA-3
C127 0.147 0.960 0.343 !       0.89 eA-3
Q128 0.485 0.065 0.440 !       0.87 eA-3
C129 0.131 1.000 0.344 !       0.85 eA-3
Q130 1.007 0.765 0.425 !       0.84 eA-3
Q131 0.341 0.919 0.476 !       0.84 eA-3
Q132 0.564 0.302 0.331 !       0.81 eA-3
Q133 0.030 0.123 0.207 !       0.80 eA-3
C134 0.300 0.036 0.362 !       0.80 eA-3
Q135 0.260 0.436 0.382 !       0.79 eA-3
Q136 0.244 0.860 0.472 !       0.76 eA-3
Q137 0.714 0.560 0.353 !       0.72 eA-3
C138 0.028 0.871 0.260 !       0.69 eA-3
Q139 0.618 0.218 0.328 !       0.68 eA-3
Q140 0.948 0.668 0.153 !       0.67 eA-3
Q141 0.140 0.846 0.321 !       0.67 eA-3
C142 0.091 0.958 0.284 !       0.67 eA-3
Q143 0.894 0.030 0.445 !       0.66 eA-3
Q144 0.016 0.736 0.155 !       0.66 eA-3
Q145 0.081 0.965 0.369 !       0.62 eA-3
C146 0.213 0.107 0.429 !       0.61 eA-3
Q147 0.364 0.058 0.387 !       0.60 eA-3
Q148 0.650 0.126 0.468 !       0.60 eA-3
Q149 0.159 0.185 0.296 !       0.60 eA-3
Q150 0.109 0.941 0.243 !       0.60 eA-3
Q151 0.564 0.313 0.437 !       0.59 eA-3
Q152 0.167 0.473 0.319 !       0.59 eA-3
Q153 0.902 0.730 0.104 !       0.57 eA-3
Q154 0.044 0.105 0.363 !       0.56 eA-3
Q155 0.242 0.969 0.336 !       0.55 eA-3
Q156 0.310 0.125 0.359 !       0.55 eA-3
Q157 0.156 0.999 0.269 !       0.55 eA-3
Q158 0.516 0.234 0.447 !       0.53 eA-3
Q159 0.671 0.750 0.429 !       0.53 eA-3
Q160 0.606 0.577 0.097 !       0.52 eA-3
Q161 0.668 0.108 0.213 !       0.52 eA-3
Q162 0.937 0.755 0.180 !       0.52 eA-3
Q163 0.077 0.329 0.397 !       0.52 eA-3
Q164 0.292 0.060 0.313 !       0.52 eA-3
Q165 0.330 0.860 0.453 !       0.51 eA-3
Q166 0.128 0.964 0.403 !       0.51 eA-3
Q167 0.119 0.770 0.393 !       0.50 eA-3
Q168 0.982 0.015 0.046 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.163 0.039 0.654 188 32 ' '
2 0.163 0.961 0.346 187 32 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
