# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Fe(L1)2
_database_code_depnum_ccdc_archive 'CCDC 2369607'
loop_
_audit_author_name
_audit_author_address
'Ashwini Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H53 Fe N4 O4, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C57 H55 Cl3 Fe N4 O8'
_chemical_formula_weight         1086.25
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.792(4)
_cell_length_b                   18.867(5)
_cell_length_c                   20.060(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.225(8)
_cell_angle_gamma                90
_cell_volume                     4986(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1810 before and 0.0865 after correction. The Ratio of minimum to maximum transmission is 0.7247. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6587
_reflns_number_total             8825
_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       '[Fe(L1)2]ClO4'
_computing_data_collection       ?
_computing_data_reduction        '[Fe(L1)2]ClO4'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.041
_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)+(0.0841P)²+12.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C53(H53), C55(H55), C51(H51), C23(H23), C25(H25), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C50(H50A,H50B), C49(H49A,H49B), C56(H56A,H56B), C52(H52A,
 H52B), C20(H20A,H20B), C54(H54A,H54B), C21(H21A,H21B), C48(H48A,H48B),
 C24(H24A,H24B), C28(H28A,H28B), C26(H26A,H26B), C57(H57A,H57B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C42(H42), C39(H39), C41(H41), C3(H3), C7(H7), C5(H5),
 C13(H13), C44(H44), C35(H35), C34(H34), C11(H11), C8(H8), C33(H33), C36(H36),
 C6(H6), C16(H16), C30(H30), C43(H43), C31(H31), C15(H15), C14(H14)
;
_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 0.54145(4) 0.21794(3) 0.74253(3) 0.01929(17) Uani 1 1 d . . . . .
Cl1 Cl 0.08274(8) 0.37046(5) 0.82268(6) 0.0273(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32365(11) 0.59407(7) 0.91641(8) 0.0484(4) Uani 1 1 d . . . . .
Cl2 Cl 0.22441(15) 0.51379(13) 1.00090(9) 0.0920(7) Uani 1 1 d . . . . .
O1 O 0.5336(2) 0.13572(14) 0.79677(14) 0.0208(6) Uani 1 1 d . . . . .
O3 O 0.5157(2) 0.17422(14) 0.65223(15) 0.0231(6) Uani 1 1 d . . . . .
O2 O 0.3938(2) 0.24794(15) 0.71200(15) 0.0233(6) Uani 1 1 d . . . . .
O4 O 0.6954(2) 0.20941(14) 0.78246(15) 0.0222(6) Uani 1 1 d . . . . .
O5 O 0.1756(2) 0.37884(17) 0.80401(18) 0.0368(8) Uani 1 1 d . . . . .
N3 N 0.5835(2) 0.30805(17) 0.69452(17) 0.0192(7) Uani 1 1 d . . . . .
N1 N 0.5368(2) 0.27647(17) 0.83219(18) 0.0199(7) Uani 1 1 d . . . . .
O8 O 0.0062(2) 0.33727(19) 0.76615(17) 0.0407(9) Uani 1 1 d . . . . .
N4 N 0.8625(2) 0.23220(18) 0.80310(18) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.2497(3) 0.30986(18) 0.69585(18) 0.0240(8) Uani 1 1 d . . . . .
H2 H 0.222774 0.349617 0.705036 0.029 Uiso 1 1 calc R . . . .
O6 O 0.0493(3) 0.43793(18) 0.8384(2) 0.0491(10) Uani 1 1 d . . . . .
C1 C 0.5842(3) 0.1262(2) 0.8627(2) 0.0196(9) Uani 1 1 d . . . . .
C2 C 0.6109(3) 0.0551(2) 0.8851(2) 0.0214(9) Uani 1 1 d . . . . .
H2A H 0.589835 0.017385 0.852678 0.026 Uiso 1 1 calc R . . . .
C42 C 0.7104(3) 0.4763(2) 0.7689(2) 0.0280(10) Uani 1 1 d . . . . .
H42 H 0.698808 0.525938 0.764140 0.034 Uiso 1 1 calc R . . . .
C37 C 0.4279(3) 0.3045(2) 0.5087(2) 0.0221(9) Uani 1 1 d . . . . .
C29 C 0.4726(3) 0.2036(2) 0.5913(2) 0.0221(9) Uani 1 1 d . . . . .
C39 C 0.5459(3) 0.3215(2) 0.6280(2) 0.0200(9) Uani 1 1 d . . . . .
H39 H 0.564553 0.365074 0.611539 0.024 Uiso 1 1 calc R . . . .
C45 C 0.7467(3) 0.3303(2) 0.7818(2) 0.0203(9) Uani 1 1 d . . . . .
C10 C 0.6121(3) 0.1812(2) 0.9118(2) 0.0197(8) Uani 1 1 d . . . . .
C32 C 0.3731(3) 0.2578(2) 0.4553(2) 0.0234(9) Uani 1 1 d . . . . .
C9 C 0.6720(3) 0.1657(2) 0.9836(2) 0.0208(9) Uani 1 1 d . . . . .
O7 O 0.1014(4) 0.3262(2) 0.8820(2) 0.0632(12) Uani 1 1 d . . . . .
C41 C 0.6390(3) 0.4295(2) 0.7295(2) 0.0246(9) Uani 1 1 d . . . . .
H41 H 0.577635 0.447164 0.698451 0.029 Uiso 1 1 calc R . . . .
C38 C 0.4790(3) 0.2763(2) 0.5780(2) 0.0207(9) Uani 1 1 d . . . . .
C3 C 0.6658(3) 0.0405(2) 0.9517(2) 0.0245(9) Uani 1 1 d . . . . .
H3 H 0.682539 -0.007437 0.964718 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7662(3) 0.2020(2) 1.1014(2) 0.0258(9) Uani 1 1 d . . . . .
H7 H 0.787832 0.238592 1.135029 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7603(3) 0.0794(2) 1.0715(2) 0.0236(9) Uani 1 1 d . . . . .
H5 H 0.778260 0.031530 1.083945 0.028 Uiso 1 1 calc R . . . .
C12 C 0.4954(3) 0.3461(2) 0.8239(2) 0.0207(9) Uani 1 1 d . . . . .
C13 C 0.5456(3) 0.4012(2) 0.8664(2) 0.0262(9) Uani 1 1 d . . . . .
H13 H 0.605949 0.391550 0.902977 0.031 Uiso 1 1 calc R . . . .
C40 C 0.6561(3) 0.3570(2) 0.7348(2) 0.0225(9) Uani 1 1 d . . . . .
C44 C 0.8165(3) 0.3785(2) 0.8216(2) 0.0238(9) Uani 1 1 d . . . . .
H44 H 0.877258 0.361353 0.853744 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6994(3) 0.0951(2) 1.0030(2) 0.0206(9) Uani 1 1 d . . . . .
C46 C 0.7665(3) 0.2534(2) 0.7886(2) 0.0207(9) Uani 1 1 d . . . . .
C35 C 0.3804(3) 0.4014(2) 0.4257(2) 0.0274(10) Uani 1 1 d . . . . .
H35 H 0.383447 0.450297 0.415280 0.033 Uiso 1 1 calc R . . . .
C34 C 0.3275(3) 0.3548(2) 0.3737(2) 0.0289(10) Uani 1 1 d . . . . .
H34 H 0.294765 0.372002 0.328074 0.035 Uiso 1 1 calc R . . . .
C11 C 0.5729(3) 0.2513(2) 0.8949(2) 0.0200(9) Uani 1 1 d . . . . .
H11 H 0.573301 0.281868 0.932603 0.024 Uiso 1 1 calc R . . . .
C8 C 0.7080(3) 0.2184(2) 1.0347(2) 0.0231(9) Uani 1 1 d . . . . .
H8 H 0.691774 0.266569 1.022778 0.028 Uiso 1 1 calc R . . . .
C33 C 0.3227(3) 0.2845(2) 0.3883(2) 0.0274(10) Uani 1 1 d . . . . .
H33 H 0.285155 0.253142 0.352949 0.033 Uiso 1 1 calc R . . . .
C36 C 0.4285(3) 0.3770(2) 0.4922(2) 0.0248(9) Uani 1 1 d . . . . .
H36 H 0.462534 0.409728 0.527424 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7937(3) 0.1315(2) 1.1200(2) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.835082 0.120193 1.165738 0.032 Uiso 1 1 calc R . . . .
C47 C 0.8997(3) 0.1599(2) 0.8263(2) 0.0194(8) Uani 1 1 d . . . . .
C17 C 0.4054(3) 0.3602(2) 0.7703(2) 0.0218(9) Uani 1 1 d . . . . .
C18 C 0.3493(3) 0.3023(2) 0.7244(2) 0.0233(9) Uani 1 1 d . . . . .
C16 C 0.3696(3) 0.4296(2) 0.7603(2) 0.0272(10) Uani 1 1 d . . . . .
H16 H 0.309173 0.439661 0.723959 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4197(3) 0.1586(2) 0.5347(2) 0.0265(10) Uani 1 1 d . . . . .
H30 H 0.418489 0.108992 0.542389 0.032 Uiso 1 1 calc R . . . .
C22 C 0.1649(3) 0.1960(2) 0.6955(2) 0.0273(10) Uani 1 1 d . . . . .
H22A H 0.230529 0.171501 0.715689 0.033 Uiso 1 1 calc R . . . .
H22B H 0.140956 0.213650 0.734373 0.033 Uiso 1 1 calc R . . . .
C43 C 0.7997(3) 0.4502(2) 0.8156(2) 0.0297(10) Uani 1 1 d . . . . .
H43 H 0.848612 0.482106 0.843223 0.036 Uiso 1 1 calc R . . . .
C50 C 0.8776(3) 0.1427(2) 0.8951(2) 0.0234(9) Uani 1 1 d . . . . .
H50A H 0.907193 0.179825 0.930051 0.028 Uiso 1 1 calc R . . . .
H50B H 0.803406 0.141575 0.887552 0.028 Uiso 1 1 calc R . . . .
C49 C 0.8521(3) 0.1033(2) 0.7720(2) 0.0261(9) Uani 1 1 d . . . . .
H49A H 0.866186 0.114281 0.727464 0.031 Uiso 1 1 calc R . . . .
H49B H 0.777573 0.102648 0.763211 0.031 Uiso 1 1 calc R . . . .
C56 C 1.0396(3) 0.0725(2) 0.9340(2) 0.0319(10) Uani 1 1 d . . . . .
H56A H 1.070946 0.109427 0.968795 0.038 Uiso 1 1 calc R . . . .
H56B H 1.069558 0.026160 0.952109 0.038 Uiso 1 1 calc R . . . .
C31 C 0.3712(3) 0.1847(2) 0.4703(2) 0.0269(10) Uani 1 1 d . . . . .
H31 H 0.335227 0.153143 0.434644 0.032 Uiso 1 1 calc R . . . .
C15 C 0.4202(4) 0.4840(2) 0.8023(2) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.394972 0.531092 0.794698 0.037 Uiso 1 1 calc R . . . .
C52 C 0.8761(4) 0.0146(2) 0.8687(3) 0.0339(11) Uani 1 1 d . . . . .
H52A H 0.801945 0.013091 0.861444 0.041 Uiso 1 1 calc R . . . .
H52B H 0.904603 -0.032384 0.886183 0.041 Uiso 1 1 calc R . . . .
C53 C 0.8970(3) 0.0305(2) 0.7991(3) 0.0302(10) Uani 1 1 d . . . . .
H53 H 0.865549 -0.006966 0.764221 0.036 Uiso 1 1 calc R . . . .
C55 C 1.0601(3) 0.0888(2) 0.8646(2) 0.0283(10) Uani 1 1 d . . . . .
H55 H 1.135066 0.089842 0.872060 0.034 Uiso 1 1 calc R . . . .
C51 C 0.9236(3) 0.0709(2) 0.9218(3) 0.0307(11) Uani 1 1 d . . . . .
H51 H 0.909449 0.059917 0.966818 0.037 Uiso 1 1 calc R . . . .
C19 C 0.1793(3) 0.2585(2) 0.6503(2) 0.0226(9) Uani 1 1 d . . . . .
C20 C 0.2176(3) 0.2308(2) 0.5903(2) 0.0244(9) Uani 1 1 d . . . . .
H20A H 0.226949 0.270949 0.561017 0.029 Uiso 1 1 calc R . . . .
H20B H 0.283863 0.206884 0.609626 0.029 Uiso 1 1 calc R . . . .
C54 C 1.0128(3) 0.0317(2) 0.8116(3) 0.0304(10) Uani 1 1 d . . . . .
H54A H 1.041992 -0.015089 0.829072 0.036 Uiso 1 1 calc R . . . .
H54B H 1.027725 0.041412 0.767141 0.036 Uiso 1 1 calc R . . . .
C23 C 0.1400(3) 0.1786(2) 0.5460(2) 0.0266(10) Uani 1 1 d . . . . .
H23 H 0.165043 0.160002 0.507411 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5089(4) 0.4695(2) 0.8561(3) 0.0311(10) Uani 1 1 d . . . . .
H14 H 0.543796 0.506664 0.885485 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0782(3) 0.2961(2) 0.6191(2) 0.0254(9) Uani 1 1 d . . . . .
H21A H 0.087596 0.336448 0.590026 0.030 Uiso 1 1 calc R . . . .
H21B H 0.053177 0.315051 0.656996 0.030 Uiso 1 1 calc R . . . .
C48 C 1.0150(3) 0.1608(2) 0.8378(2) 0.0246(9) Uani 1 1 d . . . . .
H48A H 1.029115 0.171870 0.793314 0.030 Uiso 1 1 calc R . . . .
H48B H 1.046734 0.198065 0.872078 0.030 Uiso 1 1 calc R . . . .
C24 C 0.0384(3) 0.2158(2) 0.5151(2) 0.0282(10) Uani 1 1 d . . . . .
H24A H -0.011610 0.182051 0.486282 0.034 Uiso 1 1 calc R . . . .
H24B H 0.046604 0.255376 0.484795 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0000(3) 0.2445(2) 0.5743(2) 0.0278(10) Uani 1 1 d . . . . .
H25 H -0.066036 0.269535 0.554072 0.033 Uiso 1 1 calc R . . . .
C28 C 0.1255(4) 0.1169(2) 0.5917(2) 0.0318(10) Uani 1 1 d . . . . .
H28A H 0.076022 0.082790 0.563004 0.038 Uiso 1 1 calc R . . . .
H28B H 0.190901 0.091916 0.611353 0.038 Uiso 1 1 calc R . . . .
C27 C 0.0874(3) 0.1443(2) 0.6508(2) 0.0318(10) Uani 1 1 d . . . . .
H27 H 0.077995 0.103626 0.680275 0.038 Uiso 1 1 calc R . . . .
C26 C -0.0148(3) 0.1827(3) 0.6200(3) 0.0359(11) Uani 1 1 d . . . . .
H26A H -0.065737 0.149155 0.591641 0.043 Uiso 1 1 calc R . . . .
H26B H -0.039933 0.200783 0.658163 0.043 Uiso 1 1 calc R . . . .
C57 C 0.2394(4) 0.5258(3) 0.9192(3) 0.0494(14) Uani 1 1 d . . . . .
H57A H 0.172447 0.536454 0.885491 0.059 Uiso 1 1 calc R . . . .
H57B H 0.264425 0.481129 0.904290 0.059 Uiso 1 1 calc R . . . .


_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 1.916(3) . ?
Fe1 O3 1.925(3) . ?
Fe1 O2 2.026(3) . ?
Fe1 O4 2.042(3) . ?
Fe1 N3 2.118(3) . ?
Fe1 N1 2.128(3) . ?
Cl1 O5 1.446(3) . ?
Cl1 O8 1.444(3) . ?
Cl1 O6 1.421(4) . ?
Cl1 O7 1.414(4) . ?
Cl3 C57 1.746(5) . ?
Cl2 C57 1.728(6) . ?
O1 C1 1.312(5) . ?
O3 C29 1.313(5) . ?
O2 C18 1.257(5) . ?
O4 C46 1.263(5) . ?
N3 C39 1.305(5) . ?
N3 C40 1.424(5) . ?
N1 C12 1.423(5) . ?
N1 C11 1.298(5) . ?
N4 C46 1.331(5) . ?
N4 C47 1.483(5) . ?
N2 H2 0.8800 . ?
N2 C18 1.330(5) . ?
N2 C19 1.479(5) . ?
C1 C2 1.427(6) . ?
C1 C10 1.404(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.354(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.383(6) . ?
C42 C43 1.398(6) . ?
C37 C32 1.420(6) . ?
C37 C38 1.459(6) . ?
C37 C36 1.408(6) . ?
C29 C38 1.404(6) . ?
C29 C30 1.433(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.428(6) . ?
C45 C40 1.416(6) . ?
C45 C44 1.392(6) . ?
C45 C46 1.475(6) . ?
C10 C9 1.462(6) . ?
C10 C11 1.431(6) . ?
C32 C33 1.411(6) . ?
C32 C31 1.413(6) . ?
C9 C4 1.407(6) . ?
C9 C8 1.408(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.434(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(6) . ?
C7 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.413(6) . ?
C5 C6 1.364(6) . ?
C12 C13 1.392(6) . ?
C12 C17 1.405(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.372(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.394(6) . ?
C35 C36 1.382(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.365(6) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C6 H6 0.9500 . ?
C47 C50 1.533(6) . ?
C47 C49 1.527(6) . ?
C47 C48 1.539(5) . ?
C17 C18 1.490(6) . ?
C17 C16 1.394(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.379(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.358(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C19 1.536(6) . ?
C22 C27 1.527(6) . ?
C43 H43 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.523(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C53 1.538(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.531(6) . ?
C56 C51 1.546(6) . ?
C31 H31 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.398(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.536(7) . ?
C52 C51 1.511(7) . ?
C53 H53 1.0000 . ?
C53 C54 1.541(6) . ?
C55 H55 1.0000 . ?
C55 C54 1.519(6) . ?
C55 C48 1.525(6) . ?
C51 H51 1.0000 . ?
C19 C20 1.542(5) . ?
C19 C21 1.524(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C23 1.530(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.525(6) . ?
C23 C28 1.531(6) . ?
C14 H14 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C25 1.532(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.534(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.534(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.523(6) . ?
C27 H27 1.0000 . ?
C27 C26 1.542(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 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 O3 99.30(12) . . ?
O1 Fe1 O2 100.19(12) . . ?
O1 Fe1 O4 86.59(11) . . ?
O1 Fe1 N3 167.75(13) . . ?
O1 Fe1 N1 85.37(12) . . ?
O3 Fe1 O2 86.91(12) . . ?
O3 Fe1 O4 102.48(12) . . ?
O3 Fe1 N3 85.14(12) . . ?
O3 Fe1 N1 166.99(12) . . ?
O2 Fe1 O4 167.47(11) . . ?
O2 Fe1 N3 91.41(12) . . ?
O2 Fe1 N1 80.29(12) . . ?
O4 Fe1 N3 81.28(12) . . ?
O4 Fe1 N1 89.86(12) . . ?
N3 Fe1 N1 92.79(12) . . ?
O8 Cl1 O5 110.0(2) . . ?
O6 Cl1 O5 109.3(2) . . ?
O6 Cl1 O8 110.6(2) . . ?
O7 Cl1 O5 109.2(3) . . ?
O7 Cl1 O8 108.3(2) . . ?
O7 Cl1 O6 109.4(3) . . ?
C1 O1 Fe1 125.5(2) . . ?
C29 O3 Fe1 127.0(3) . . ?
C18 O2 Fe1 132.4(3) . . ?
C46 O4 Fe1 132.3(3) . . ?
C39 N3 Fe1 122.8(3) . . ?
C39 N3 C40 117.0(3) . . ?
C40 N3 Fe1 120.2(3) . . ?
C12 N1 Fe1 119.5(3) . . ?
C11 N1 Fe1 122.0(3) . . ?
C11 N1 C12 118.5(3) . . ?
C46 N4 C47 125.1(3) . . ?
C18 N2 H2 116.6 . . ?
C18 N2 C19 126.9(3) . . ?
C19 N2 H2 116.6 . . ?
O1 C1 C2 117.2(4) . . ?
O1 C1 C10 124.0(4) . . ?
C10 C1 C2 118.8(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2A 119.4 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C32 C37 C38 119.4(4) . . ?
C36 C37 C32 117.7(4) . . ?
C36 C37 C38 122.9(4) . . ?
O3 C29 C38 123.6(4) . . ?
O3 C29 C30 118.1(4) . . ?
C38 C29 C30 118.2(4) . . ?
N3 C39 H39 117.2 . . ?
N3 C39 C38 125.6(4) . . ?
C38 C39 H39 117.2 . . ?
C40 C45 C46 120.9(4) . . ?
C44 C45 C40 118.3(4) . . ?
C44 C45 C46 120.8(4) . . ?
C1 C10 C9 120.1(4) . . ?
C1 C10 C11 120.7(4) . . ?
C11 C10 C9 118.8(4) . . ?
C33 C32 C37 120.0(4) . . ?
C33 C32 C31 121.1(4) . . ?
C31 C32 C37 119.0(4) . . ?
C4 C9 C10 119.2(4) . . ?
C4 C9 C8 117.3(4) . . ?
C8 C9 C10 123.4(4) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(4) . . ?
C40 C41 H41 119.7 . . ?
C29 C38 C37 119.9(4) . . ?
C29 C38 C39 120.9(4) . . ?
C39 C38 C37 118.7(4) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.9(4) . . ?
C4 C3 H3 119.1 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C13 C12 N1 120.5(4) . . ?
C13 C12 C17 119.6(4) . . ?
C17 C12 N1 119.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C45 C40 N3 118.7(4) . . ?
C41 C40 N3 121.4(4) . . ?
C41 C40 C45 119.9(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.6(4) . . ?
C43 C44 H44 119.2 . . ?
C9 C4 C3 118.6(4) . . ?
C9 C4 C5 120.0(4) . . ?
C5 C4 C3 121.3(4) . . ?
O4 C46 N4 121.1(4) . . ?
O4 C46 C45 121.4(3) . . ?
N4 C46 C45 117.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
N1 C11 C10 125.3(4) . . ?
N1 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
N4 C47 C50 109.5(3) . . ?
N4 C47 C49 112.6(3) . . ?
N4 C47 C48 106.4(3) . . ?
C50 C47 C48 109.8(3) . . ?
C49 C47 C50 109.7(3) . . ?
C49 C47 C48 108.8(3) . . ?
C12 C17 C18 121.0(4) . . ?
C16 C17 C12 118.8(4) . . ?
C16 C17 C18 120.2(4) . . ?
O2 C18 N2 120.4(4) . . ?
O2 C18 C17 121.7(4) . . ?
N2 C18 C17 118.0(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.1(4) . . ?
C31 C30 H30 119.0 . . ?
H22A C22 H22B 108.2 . . ?
C19 C22 H22A 109.8 . . ?
C19 C22 H22B 109.8 . . ?
C27 C22 H22A 109.8 . . ?
C27 C22 H22B 109.8 . . ?
C27 C22 C19 109.6(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C47 C50 H50A 109.8 . . ?
C47 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C47 109.4(3) . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C47 C49 H49A 109.9 . . ?
C47 C49 H49B 109.9 . . ?
C47 C49 C53 109.1(4) . . ?
H49A C49 H49B 108.3 . . ?
C53 C49 H49A 109.9 . . ?
C53 C49 H49B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
C55 C56 C51 108.8(4) . . ?
C51 C56 H56A 109.9 . . ?
C51 C56 H56B 109.9 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C51 C52 C53 110.1(4) . . ?
C49 C53 H53 109.7 . . ?
C49 C53 C54 109.5(4) . . ?
C52 C53 C49 109.4(4) . . ?
C52 C53 H53 109.7 . . ?
C52 C53 C54 108.6(4) . . ?
C54 C53 H53 109.7 . . ?
C56 C55 H55 109.3 . . ?
C54 C55 C56 109.8(4) . . ?
C54 C55 H55 109.3 . . ?
C54 C55 C48 109.8(4) . . ?
C48 C55 C56 109.4(4) . . ?
C48 C55 H55 109.3 . . ?
C50 C51 C56 110.0(3) . . ?
C50 C51 H51 109.3 . . ?
C56 C51 H51 109.3 . . ?
C52 C51 C50 109.2(4) . . ?
C52 C51 C56 109.7(4) . . ?
C52 C51 H51 109.3 . . ?
N2 C19 C22 108.3(3) . . ?
N2 C19 C20 112.9(3) . . ?
N2 C19 C21 107.6(3) . . ?
C22 C19 C20 109.5(3) . . ?
C21 C19 C22 109.8(3) . . ?
C21 C19 C20 108.7(3) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C23 C20 C19 109.2(3) . . ?
C23 C20 H20A 109.8 . . ?
C23 C20 H20B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C55 C54 C53 109.5(3) . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C20 C23 H23 109.5 . . ?
C20 C23 C28 109.5(4) . . ?
C24 C23 C20 109.9(4) . . ?
C24 C23 H23 109.5 . . ?
C24 C23 C28 109.0(4) . . ?
C28 C23 H23 109.5 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C19 C21 H21A 109.6 . . ?
C19 C21 H21B 109.6 . . ?
C19 C21 C25 110.1(3) . . ?
H21A C21 H21B 108.1 . . ?
C25 C21 H21A 109.6 . . ?
C25 C21 H21B 109.6 . . ?
C47 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C55 C48 C47 109.8(3) . . ?
C55 C48 H48A 109.7 . . ?
C55 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.5(4) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C21 C25 C24 109.5(4) . . ?
C21 C25 H25 109.6 . . ?
C21 C25 C26 109.2(4) . . ?
C24 C25 H25 109.6 . . ?
C24 C25 C26 109.4(4) . . ?
C26 C25 H25 109.6 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C27 C28 C23 110.2(4) . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C22 C27 H27 109.5 . . ?
C22 C27 C26 109.5(4) . . ?
C28 C27 C22 109.3(4) . . ?
C28 C27 H27 109.5 . . ?
C28 C27 C26 109.4(4) . . ?
C26 C27 H27 109.5 . . ?
C25 C26 C27 109.2(4) . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
Cl3 C57 H57A 108.9 . . ?
Cl3 C57 H57B 108.9 . . ?
Cl2 C57 Cl3 113.3(3) . . ?
Cl2 C57 H57A 108.9 . . ?
Cl2 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C2 -149.1(3) . . . . ?
Fe1 O1 C1 C10 31.7(5) . . . . ?
Fe1 O3 C29 C38 30.1(5) . . . . ?
Fe1 O3 C29 C30 -152.5(3) . . . . ?
Fe1 O2 C18 N2 178.3(3) . . . . ?
Fe1 O2 C18 C17 -1.1(6) . . . . ?
Fe1 O4 C46 N4 -165.8(3) . . . . ?
Fe1 O4 C46 C45 15.8(6) . . . . ?
Fe1 N3 C39 C38 -5.2(5) . . . . ?
Fe1 N3 C40 C45 46.3(4) . . . . ?
Fe1 N3 C40 C41 -132.8(3) . . . . ?
Fe1 N1 C12 C13 -134.0(3) . . . . ?
Fe1 N1 C12 C17 43.0(4) . . . . ?
Fe1 N1 C11 C10 -5.1(5) . . . . ?
O1 C1 C2 C3 178.0(3) . . . . ?
O1 C1 C10 C9 -177.6(3) . . . . ?
O1 C1 C10 C11 9.7(6) . . . . ?
O3 C29 C38 C37 -179.4(3) . . . . ?
O3 C29 C38 C39 9.1(6) . . . . ?
O3 C29 C30 C31 178.6(4) . . . . ?
N3 C39 C38 C37 168.1(4) . . . . ?
N3 C39 C38 C29 -20.4(6) . . . . ?
N1 C12 C13 C14 176.3(4) . . . . ?
N1 C12 C17 C18 3.5(6) . . . . ?
N1 C12 C17 C16 -176.0(4) . . . . ?
N4 C47 C50 C51 -175.4(3) . . . . ?
N4 C47 C49 C53 178.3(3) . . . . ?
N4 C47 C48 C55 177.8(3) . . . . ?
N2 C19 C20 C23 -179.7(3) . . . . ?
N2 C19 C21 C25 -177.0(3) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C10 C9 C4 -1.2(5) . . . . ?
C1 C10 C9 C8 176.0(4) . . . . ?
C1 C10 C11 N1 -21.8(6) . . . . ?
C2 C1 C10 C9 3.1(5) . . . . ?
C2 C1 C10 C11 -169.6(3) . . . . ?
C2 C3 C4 C9 1.7(6) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C42 C41 C40 N3 -179.9(4) . . . . ?
C42 C41 C40 C45 1.1(6) . . . . ?
C37 C32 C33 C34 1.1(6) . . . . ?
C37 C32 C31 C30 0.7(6) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C39 N3 C40 C45 -133.4(4) . . . . ?
C39 N3 C40 C41 47.5(5) . . . . ?
C45 C44 C43 C42 0.3(6) . . . . ?
C10 C1 C2 C3 -2.7(5) . . . . ?
C10 C9 C4 C3 -1.2(5) . . . . ?
C10 C9 C4 C5 177.8(3) . . . . ?
C10 C9 C8 C7 -178.5(4) . . . . ?
C32 C37 C38 C29 -0.7(5) . . . . ?
C32 C37 C38 C39 170.9(3) . . . . ?
C32 C37 C36 C35 -2.3(6) . . . . ?
C9 C10 C11 N1 165.4(4) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C38 C37 C32 C33 179.6(4) . . . . ?
C38 C37 C32 C31 -1.3(6) . . . . ?
C38 C37 C36 C35 179.0(4) . . . . ?
C38 C29 C30 C31 -3.9(6) . . . . ?
C12 N1 C11 C10 176.5(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C12 C17 C18 O2 -27.8(6) . . . . ?
C12 C17 C18 N2 152.7(4) . . . . ?
C12 C17 C16 C15 -0.6(6) . . . . ?
C13 C12 C17 C18 -179.4(4) . . . . ?
C13 C12 C17 C16 1.1(6) . . . . ?
C40 N3 C39 C38 174.5(4) . . . . ?
C40 C45 C44 C43 -0.7(6) . . . . ?
C40 C45 C46 O4 -34.3(6) . . . . ?
C40 C45 C46 N4 147.3(4) . . . . ?
C44 C45 C40 N3 -179.1(3) . . . . ?
C44 C45 C40 C41 0.0(6) . . . . ?
C44 C45 C46 O4 145.5(4) . . . . ?
C44 C45 C46 N4 -32.9(5) . . . . ?
C4 C9 C8 C7 -1.2(6) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C46 N4 C47 C50 -60.4(5) . . . . ?
C46 N4 C47 C49 61.9(5) . . . . ?
C46 N4 C47 C48 -179.0(4) . . . . ?
C46 C45 C40 N3 0.7(5) . . . . ?
C46 C45 C40 C41 179.8(4) . . . . ?
C46 C45 C44 C43 179.5(4) . . . . ?
C35 C34 C33 C32 -1.6(6) . . . . ?
C34 C35 C36 C37 1.9(6) . . . . ?
C11 N1 C12 C13 44.4(5) . . . . ?
C11 N1 C12 C17 -138.6(4) . . . . ?
C11 C10 C9 C4 171.6(3) . . . . ?
C11 C10 C9 C8 -11.2(5) . . . . ?
C8 C9 C4 C3 -178.6(3) . . . . ?
C8 C9 C4 C5 0.4(5) . . . . ?
C8 C7 C6 C5 -1.3(6) . . . . ?
C33 C32 C31 C30 179.8(4) . . . . ?
C36 C37 C32 C33 0.8(6) . . . . ?
C36 C37 C32 C31 179.9(4) . . . . ?
C36 C37 C38 C29 178.0(4) . . . . ?
C36 C37 C38 C39 -10.4(6) . . . . ?
C36 C35 C34 C33 0.1(6) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C6 C5 C4 C9 -0.1(6) . . . . ?
C6 C5 C4 C3 178.9(4) . . . . ?
C47 N4 C46 O4 -11.9(6) . . . . ?
C47 N4 C46 C45 166.5(4) . . . . ?
C47 C50 C51 C56 59.7(5) . . . . ?
C47 C50 C51 C52 -60.7(4) . . . . ?
C47 C49 C53 C52 58.7(4) . . . . ?
C47 C49 C53 C54 -60.3(5) . . . . ?
C17 C12 C13 C14 -0.8(6) . . . . ?
C17 C16 C15 C14 -0.3(6) . . . . ?
C18 N2 C19 C22 72.6(5) . . . . ?
C18 N2 C19 C20 -48.9(5) . . . . ?
C18 N2 C19 C21 -168.9(4) . . . . ?
C18 C17 C16 C15 179.9(4) . . . . ?
C16 C17 C18 O2 151.7(4) . . . . ?
C16 C17 C18 N2 -27.7(6) . . . . ?
C16 C15 C14 C13 0.6(7) . . . . ?
C30 C29 C38 C37 3.2(5) . . . . ?
C30 C29 C38 C39 -168.2(4) . . . . ?
C22 C19 C20 C23 59.5(4) . . . . ?
C22 C19 C21 C25 -59.4(5) . . . . ?
C22 C27 C26 C25 60.5(5) . . . . ?
C43 C42 C41 C40 -1.4(6) . . . . ?
C50 C47 C49 C53 -59.5(4) . . . . ?
C50 C47 C48 C55 59.3(4) . . . . ?
C49 C47 C50 C51 60.6(4) . . . . ?
C49 C47 C48 C55 -60.7(4) . . . . ?
C49 C53 C54 C55 59.5(5) . . . . ?
C56 C55 C54 C53 61.0(5) . . . . ?
C56 C55 C48 C47 -60.3(5) . . . . ?
C31 C32 C33 C34 -178.0(4) . . . . ?
C52 C53 C54 C55 -60.0(5) . . . . ?
C53 C52 C51 C50 60.5(5) . . . . ?
C53 C52 C51 C56 -60.1(5) . . . . ?
C55 C56 C51 C50 -60.5(5) . . . . ?
C55 C56 C51 C52 59.6(5) . . . . ?
C51 C56 C55 C54 -60.1(5) . . . . ?
C51 C56 C55 C48 60.4(5) . . . . ?
C51 C52 C53 C49 -59.6(5) . . . . ?
C51 C52 C53 C54 59.9(5) . . . . ?
C19 N2 C18 O2 2.2(6) . . . . ?
C19 N2 C18 C17 -178.4(4) . . . . ?
C19 C22 C27 C28 60.0(5) . . . . ?
C19 C22 C27 C26 -59.8(5) . . . . ?
C19 C20 C23 C24 60.5(4) . . . . ?
C19 C20 C23 C28 -59.2(4) . . . . ?
C19 C21 C25 C24 -59.9(5) . . . . ?
C19 C21 C25 C26 59.9(4) . . . . ?
C20 C19 C21 C25 60.4(4) . . . . ?
C20 C23 C24 C25 -59.7(5) . . . . ?
C20 C23 C28 C27 60.0(5) . . . . ?
C54 C55 C48 C47 60.3(4) . . . . ?
C23 C24 C25 C21 58.9(5) . . . . ?
C23 C24 C25 C26 -60.7(5) . . . . ?
C23 C28 C27 C22 -60.1(5) . . . . ?
C23 C28 C27 C26 59.7(5) . . . . ?
C21 C19 C20 C23 -60.4(4) . . . . ?
C21 C25 C26 C27 -60.1(5) . . . . ?
C48 C47 C50 C51 -58.9(4) . . . . ?
C48 C47 C49 C53 60.6(4) . . . . ?
C48 C55 C54 C53 -59.3(5) . . . . ?
C24 C23 C28 C27 -60.3(5) . . . . ?
C24 C25 C26 C27 59.8(5) . . . . ?
C28 C23 C24 C25 60.3(5) . . . . ?
C28 C27 C26 C25 -59.3(5) . . . . ?
C27 C22 C19 N2 176.5(3) . . . . ?
C27 C22 C19 C20 -60.0(4) . . . . ?
C27 C22 C19 C21 59.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Fe(L3)2
# Added during the CSD deposition process: Friday 19 July 2024 07:26 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2369608'
loop_
_audit_author_name
_audit_author_address
'Ashwini Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_Fe(L3)2             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.63 eA-3
RESPONSE: The crystal quality was not good. The residual peak Q1 was very close to Cl atom of dichloromethane molecule.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        FeL3
_chemical_formula_moiety         'C60 H58 Fe N4 O8, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C61 H59 Cl3 Fe N4 O12'
_chemical_formula_weight         1202.32
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.160(3)
_cell_length_b                   15.966(3)
_cell_length_c                   20.287(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.259(6)
_cell_angle_gamma                90
_cell_volume                     5410.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1510 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.8562. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       'Single solvent'
_exptl_crystal_recrystallization_method 'in DCM'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11471
_reflns_number_total             13564
_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       19Juna
_computing_data_collection       ?
_computing_data_reduction        19Juna
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         13564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.065
_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)+(0.0901P)²+16.0079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O11A(0.7) O11B(0.3) O12B(0.6) O12A(0.4)
3.a Ternary CH refined with riding coordinates:
 C53(H53), C55(H55), C27(H27), C51(H51), C23(H23), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C50(H50A,H50B), C54(H54A,H54B), C20(H20A,
 H20B), C52(H52A,H52B), C49(H49A,H49B), C28(H28A,H28B), C48(H48A,H48B),
 C56(H56A,H56B), C24(H24A,H24B), C26(H26A,H26B), C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C31(H31), C16(H16), C11(H11), C39(H39), C30(H30), C2(H2A),
 C41(H41), C13(H13), C15(H15), C33(H33), C8(H8), C14(H14), C35(H35), C3(H3),
 C42(H42), C5(H5), C36(H36), C7(H7), C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72501(2) 0.47854(3) 0.59196(2) 0.01428(11) Uani 1 1 d . . . . .
Cl1 Cl 1.11186(5) 0.34769(6) 0.70989(5) 0.0328(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71481(8) 0.57452(8) 0.80226(6) 0.0528(3) Uani 1 1 d . . . . .
Cl3 Cl 0.80347(10) 0.64492(12) 0.93005(8) 0.0743(4) Uani 1 1 d . . . . .
O2 O 0.71418(12) 0.54917(13) 0.50658(10) 0.0183(4) Uani 1 1 d . . . . .
O4 O 0.76497(12) 0.42122(13) 0.68321(10) 0.0186(4) Uani 1 1 d . . . . .
O1 O 0.68634(12) 0.37024(13) 0.55788(10) 0.0170(4) Uani 1 1 d . . . . .
O3 O 0.62333(12) 0.52180(13) 0.59702(11) 0.0179(4) Uani 1 1 d . . . . .
O7 O 0.55921(16) 1.06365(14) 0.60880(14) 0.0319(6) Uani 1 1 d . . . . .
O8 O 0.44270(16) 1.00221(16) 0.56463(14) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.77276(14) 0.58412(16) 0.65061(12) 0.0172(5) Uani 1 1 d . . . . .
O5 O 1.02623(16) -0.04188(16) 0.59084(13) 0.0316(6) Uani 1 1 d . . . . .
N1 N 0.83182(14) 0.44358(16) 0.56496(12) 0.0158(5) Uani 1 1 d . . . . .
N4 N 0.84299(15) 0.38822(17) 0.78469(13) 0.0202(5) Uani 1 1 d . . . . .
H4 H 0.884708 0.402991 0.816581 0.024 Uiso 1 1 calc R . . . .
N2 N 0.74286(15) 0.60115(17) 0.41156(13) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.780869 0.611562 0.390036 0.024 Uiso 1 1 calc R . . . .
O10 O 1.13518(18) 0.4178(2) 0.67571(16) 0.0442(7) Uani 1 1 d . . . . .
O9 O 1.02681(18) 0.3368(2) 0.69157(18) 0.0465(7) Uani 1 1 d . . . . .
O6 O 0.90223(17) -0.09195(17) 0.57361(17) 0.0428(7) Uani 1 1 d . . . . .
C31 C 0.48829(17) 0.69421(19) 0.56077(16) 0.0200(6) Uani 1 1 d . . . . .
H31 H 0.432276 0.702644 0.545187 0.024 Uiso 1 1 calc R . . . .
C17 C 0.85203(17) 0.57151(18) 0.50651(15) 0.0178(5) Uani 1 1 d . . . . .
C12 C 0.88369(17) 0.50695(19) 0.55128(15) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.76524(17) 0.57254(18) 0.47441(15) 0.0173(5) Uani 1 1 d . . . . .
C46 C 0.82591(17) 0.43543(19) 0.72924(15) 0.0185(6) Uani 1 1 d . . . . .
C16 C 0.90219(19) 0.63516(19) 0.49422(16) 0.0216(6) Uani 1 1 d . . . . .
H16 H 0.881308 0.678803 0.463373 0.026 Uiso 1 1 calc R . . . .
C40 C 0.85252(17) 0.58036(19) 0.69012(15) 0.0180(5) Uani 1 1 d . . . . .
C29 C 0.60028(17) 0.59972(18) 0.59148(15) 0.0166(5) Uani 1 1 d . . . . .
C38 C 0.65270(17) 0.66768(18) 0.61303(15) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.85515(17) 0.36639(19) 0.56338(14) 0.0170(5) Uani 1 1 d . . . . .
H11 H 0.908004 0.357380 0.557860 0.020 Uiso 1 1 calc R . . . .
C32 C 0.53854(18) 0.76466(19) 0.57928(15) 0.0195(6) Uani 1 1 d . . . . .
C45 C 0.88118(17) 0.5059(2) 0.72461(15) 0.0194(6) Uani 1 1 d . . . . .
C39 C 0.73346(17) 0.65394(19) 0.64920(15) 0.0181(5) Uani 1 1 d . . . . .
H39 H 0.760728 0.699670 0.674332 0.022 Uiso 1 1 calc R . . . .
C30 C 0.51753(17) 0.61509(19) 0.56458(16) 0.0198(6) Uani 1 1 d . . . . .
H30 H 0.482448 0.569556 0.549145 0.024 Uiso 1 1 calc R . . . .
C9 C 0.84645(18) 0.21301(19) 0.57183(15) 0.0184(6) Uani 1 1 d . . . . .
C1 C 0.72535(17) 0.29943(18) 0.56398(14) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.68020(17) 0.22407(19) 0.56367(15) 0.0189(6) Uani 1 1 d . . . . .
H2A H 0.624739 0.227412 0.562955 0.023 Uiso 1 1 calc R . . . .
C4 C 0.79887(19) 0.13991(19) 0.56757(15) 0.0206(6) Uani 1 1 d . . . . .
C37 C 0.62174(18) 0.75212(19) 0.60500(15) 0.0189(6) Uani 1 1 d . . . . .
C41 C 0.90433(19) 0.6478(2) 0.69213(16) 0.0225(6) Uani 1 1 d . . . . .
H41 H 0.885048 0.698789 0.670264 0.027 Uiso 1 1 calc R . . . .
C13 C 0.96496(18) 0.5055(2) 0.58206(15) 0.0196(6) Uani 1 1 d . . . . .
H13 H 0.986780 0.460933 0.611544 0.024 Uiso 1 1 calc R . . . .
C15 C 0.98268(19) 0.6351(2) 0.52688(17) 0.0227(6) Uani 1 1 d . . . . .
H15 H 1.016316 0.679982 0.520035 0.027 Uiso 1 1 calc R . . . .
C53 C 0.80114(18) 0.1964(2) 0.88121(16) 0.0225(6) Uani 1 1 d . . . . .
H53 H 0.831775 0.171820 0.924818 0.027 Uiso 1 1 calc R . . . .
C33 C 0.50612(19) 0.8460(2) 0.57365(16) 0.0220(6) Uani 1 1 d . . . . .
H33 H 0.450164 0.853660 0.556948 0.026 Uiso 1 1 calc R . . . .
C8 C 0.92989(19) 0.2023(2) 0.57939(16) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.963645 0.250178 0.584267 0.027 Uiso 1 1 calc R . . . .
C21 C 0.60875(19) 0.5373(2) 0.36774(16) 0.0224(6) Uani 1 1 d . . . . .
H21A H 0.607190 0.515817 0.413193 0.027 Uiso 1 1 calc R . . . .
H21B H 0.632685 0.493605 0.343924 0.027 Uiso 1 1 calc R . . . .
C19 C 0.65967(18) 0.61697(19) 0.37471(15) 0.0195(6) Uani 1 1 d . . . . .
C34 C 0.5553(2) 0.9152(2) 0.59232(16) 0.0233(6) Uani 1 1 d . . . . .
C14 C 1.01372(18) 0.5697(2) 0.56933(16) 0.0221(6) Uani 1 1 d . . . . .
H14 H 1.069280 0.568736 0.590086 0.027 Uiso 1 1 calc R . . . .
C22 C 0.62285(19) 0.6856(2) 0.41129(16) 0.0219(6) Uani 1 1 d . . . . .
H22A H 0.620691 0.666210 0.457194 0.026 Uiso 1 1 calc R . . . .
H22B H 0.656319 0.736692 0.415941 0.026 Uiso 1 1 calc R . . . .
C47 C 0.79825(18) 0.3131(2) 0.79766(15) 0.0196(6) Uani 1 1 d . . . . .
C50 C 0.79303(19) 0.2483(2) 0.74086(16) 0.0230(6) Uani 1 1 d . . . . .
H50A H 0.763663 0.272529 0.697288 0.028 Uiso 1 1 calc R . . . .
H50B H 0.847572 0.233293 0.736463 0.028 Uiso 1 1 calc R . . . .
C54 C 0.71691(19) 0.2192(2) 0.88785(16) 0.0250(6) Uani 1 1 d . . . . .
H54A H 0.719881 0.260072 0.925063 0.030 Uiso 1 1 calc R . . . .
H54B H 0.688971 0.168531 0.898556 0.030 Uiso 1 1 calc R . . . .
C10 C 0.80861(17) 0.29388(18) 0.56918(14) 0.0169(5) Uani 1 1 d . . . . .
C35 C 0.6382(2) 0.9032(2) 0.61576(17) 0.0264(7) Uani 1 1 d . . . . .
H35 H 0.672184 0.950382 0.627940 0.032 Uiso 1 1 calc R . . . .
C55 C 0.67058(18) 0.2574(2) 0.82080(16) 0.0239(6) Uani 1 1 d . . . . .
H55 H 0.615316 0.272460 0.824857 0.029 Uiso 1 1 calc R . . . .
C3 C 0.71543(19) 0.1479(2) 0.56437(16) 0.0221(6) Uani 1 1 d . . . . .
H3 H 0.683739 0.098779 0.562694 0.027 Uiso 1 1 calc R . . . .
C42 C 0.98345(19) 0.6408(2) 0.72567(17) 0.0261(7) Uani 1 1 d . . . . .
H42 H 1.017882 0.687899 0.728140 0.031 Uiso 1 1 calc R . . . .
C27 C 0.5233(2) 0.5572(2) 0.32758(17) 0.0260(7) Uani 1 1 d . . . . .
H27 H 0.489575 0.505534 0.323712 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8342(2) 0.0605(2) 0.56876(17) 0.0252(6) Uani 1 1 d . . . . .
H5 H 0.801838 0.011771 0.565719 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6631(2) 0.6476(2) 0.30365(16) 0.0255(7) Uani 1 1 d . . . . .
H20A H 0.696577 0.698652 0.307297 0.031 Uiso 1 1 calc R . . . .
H20B H 0.687619 0.603933 0.280219 0.031 Uiso 1 1 calc R . . . .
C52 C 0.7957(2) 0.1316(2) 0.82391(17) 0.0266(7) Uani 1 1 d . . . . .
H52A H 0.850163 0.115523 0.820018 0.032 Uiso 1 1 calc R . . . .
H52B H 0.767915 0.080667 0.834341 0.032 Uiso 1 1 calc R . . . .
C49 C 0.71408(18) 0.3369(2) 0.80514(16) 0.0216(6) Uani 1 1 d . . . . .
H49A H 0.683583 0.362936 0.762723 0.026 Uiso 1 1 calc R . . . .
H49B H 0.717928 0.378035 0.842301 0.026 Uiso 1 1 calc R . . . .
C28 C 0.48728(19) 0.6256(2) 0.36431(17) 0.0268(7) Uani 1 1 d . . . . .
H28A H 0.484923 0.605730 0.410044 0.032 Uiso 1 1 calc R . . . .
H28B H 0.432019 0.638046 0.338929 0.032 Uiso 1 1 calc R . . . .
C36 C 0.6708(2) 0.8243(2) 0.62131(17) 0.0244(6) Uani 1 1 d . . . . .
H36 H 0.727126 0.817793 0.636315 0.029 Uiso 1 1 calc R . . . .
C7 C 0.96277(19) 0.1241(2) 0.57980(17) 0.0252(6) Uani 1 1 d . . . . .
H7 H 1.018804 0.118534 0.583901 0.030 Uiso 1 1 calc R . . . .
C48 C 0.84441(18) 0.2743(2) 0.86458(16) 0.0231(6) Uani 1 1 d . . . . .
H48A H 0.899120 0.259050 0.860747 0.028 Uiso 1 1 calc R . . . .
H48B H 0.849036 0.315730 0.901580 0.028 Uiso 1 1 calc R . . . .
C51 C 0.7495(2) 0.1697(2) 0.75706(17) 0.0245(6) Uani 1 1 d . . . . .
H51 H 0.745814 0.127847 0.719803 0.029 Uiso 1 1 calc R . . . .
C23 C 0.53834(19) 0.7052(2) 0.37032(18) 0.0263(7) Uani 1 1 d . . . . .
H23 H 0.513964 0.749977 0.393610 0.032 Uiso 1 1 calc R . . . .
C43 C 1.01321(18) 0.5669(2) 0.75556(16) 0.0259(7) Uani 1 1 d . . . . .
H43 H 1.068607 0.561751 0.776111 0.031 Uiso 1 1 calc R . . . .
C44 C 0.96220(19) 0.5000(2) 0.75562(16) 0.0238(6) Uani 1 1 d . . . . .
H44 H 0.982732 0.449179 0.777152 0.029 Uiso 1 1 calc R . . . .
C59 C 0.5217(2) 1.0013(2) 0.58957(17) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.9152(2) 0.0525(2) 0.57429(16) 0.0243(6) Uani 1 1 d . . . . .
C25 C 0.5788(2) 0.6667(2) 0.26323(17) 0.0286(7) Uani 1 1 d . . . . .
H25 H 0.581273 0.686453 0.216967 0.034 Uiso 1 1 calc R . . . .
C56 C 0.6653(2) 0.1940(2) 0.76326(17) 0.0272(7) Uani 1 1 d . . . . .
H56A H 0.636204 0.143422 0.772570 0.033 Uiso 1 1 calc R . . . .
H56B H 0.635405 0.218763 0.720131 0.033 Uiso 1 1 calc R . . . .
C24 C 0.5433(2) 0.7355(2) 0.29916(18) 0.0294(7) Uani 1 1 d . . . . .
H24A H 0.489140 0.750070 0.272522 0.035 Uiso 1 1 calc R . . . .
H24B H 0.577210 0.786248 0.303133 0.035 Uiso 1 1 calc R . . . .
C57 C 0.9550(2) -0.0304(2) 0.57950(17) 0.0279(7) Uani 1 1 d . . . . .
C26 C 0.5274(2) 0.5872(2) 0.25694(17) 0.0308(7) Uani 1 1 d . . . . .
H26A H 0.472773 0.599261 0.229925 0.037 Uiso 1 1 calc R . . . .
H26B H 0.551060 0.542937 0.233484 0.037 Uiso 1 1 calc R . . . .
C60 C 0.4053(3) 1.0825(2) 0.5663(2) 0.0393(9) Uani 1 1 d . . . . .
H60A H 0.426461 1.122092 0.537906 0.059 Uiso 1 1 calc GR . . . .
H60B H 0.416654 1.103200 0.613053 0.059 Uiso 1 1 calc GR . . . .
H60C H 0.347309 1.076928 0.549244 0.059 Uiso 1 1 calc GR . . . .
C58 C 0.9345(3) -0.1747(3) 0.5806(3) 0.0472(11) Uani 1 1 d . . . . .
H58A H 0.971472 -0.181548 0.550611 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.890943 -0.215497 0.568350 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.963406 -0.183898 0.627630 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.8099(3) 0.5995(3) 0.8549(3) 0.0562(13) Uani 1 1 d . . . . .
H61A H 0.842117 0.547593 0.864572 0.067 Uiso 1 1 calc R . . . .
H61B H 0.838239 0.638137 0.830226 0.067 Uiso 1 1 calc R . . . .
O11A O 1.1576(4) 0.2757(4) 0.7026(5) 0.081(3) Uani 0.7 1 d . . P A 1
O11B O 1.1308(9) 0.2792(11) 0.6640(7) 0.058(4) Uani 0.3 1 d . . P A 2
O12B O 1.1413(8) 0.3465(9) 0.7771(8) 0.077(5) Uani 0.6 1 d . . P A 2
O12A O 1.1294(12) 0.3747(14) 0.7831(12) 0.057(5) Uani 0.4 1 d . . P A 1


_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 2.039(2) . ?
Fe1 O4 2.038(2) . ?
Fe1 O1 1.923(2) . ?
Fe1 O3 1.901(2) . ?
Fe1 N3 2.117(3) . ?
Fe1 N1 2.105(2) . ?
Cl1 O10 1.422(3) . ?
Cl1 O9 1.432(3) . ?
Cl1 O11A 1.419(6) . ?
Cl1 O11B 1.519(14) . ?
Cl1 O12B 1.341(15) . ?
Cl1 O12A 1.51(2) . ?
Cl2 C61 1.779(5) . ?
Cl3 C61 1.714(6) . ?
O2 C18 1.263(4) . ?
O4 C46 1.253(4) . ?
O1 C1 1.305(3) . ?
O3 C29 1.302(3) . ?
O7 C59 1.202(4) . ?
O8 C59 1.333(4) . ?
O8 C60 1.437(4) . ?
N3 C40 1.420(4) . ?
N3 C39 1.300(4) . ?
O5 C57 1.205(4) . ?
N1 C12 1.416(4) . ?
N1 C11 1.298(4) . ?
N4 H4 0.8800 . ?
N4 C46 1.330(4) . ?
N4 C47 1.480(4) . ?
N2 H2 0.8800 . ?
N2 C18 1.326(4) . ?
N2 C19 1.473(4) . ?
O6 C57 1.323(5) . ?
O6 C58 1.427(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.415(4) . ?
C31 C30 1.355(4) . ?
C17 C12 1.399(4) . ?
C17 C18 1.482(4) . ?
C17 C16 1.391(4) . ?
C12 C13 1.391(4) . ?
C46 C45 1.489(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C40 C45 1.409(4) . ?
C40 C41 1.391(4) . ?
C29 C38 1.413(4) . ?
C29 C30 1.421(4) . ?
C38 C39 1.428(4) . ?
C38 C37 1.445(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.426(4) . ?
C32 C37 1.417(4) . ?
C32 C33 1.407(4) . ?
C45 C44 1.392(4) . ?
C39 H39 0.9500 . ?
C30 H30 0.9500 . ?
C9 C4 1.416(4) . ?
C9 C8 1.415(4) . ?
C9 C10 1.441(4) . ?
C1 C2 1.430(4) . ?
C1 C10 1.411(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.357(4) . ?
C4 C3 1.424(4) . ?
C4 C5 1.403(4) . ?
C37 C36 1.420(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(5) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(4) . ?
C53 C52 1.543(5) . ?
C53 C48 1.525(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.370(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C19 1.531(4) . ?
C21 C27 1.538(4) . ?
C19 C22 1.538(4) . ?
C19 C20 1.536(4) . ?
C34 C35 1.406(5) . ?
C34 C59 1.487(4) . ?
C14 H14 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(4) . ?
C47 C50 1.536(4) . ?
C47 C49 1.534(4) . ?
C47 C48 1.537(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.535(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.535(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(4) . ?
C55 H55 1.0000 . ?
C55 C49 1.543(5) . ?
C55 C56 1.532(5) . ?
C3 H3 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.371(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.530(5) . ?
C27 C26 1.528(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C25 1.521(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.531(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C23 1.533(5) . ?
C36 H36 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.394(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C56 1.528(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.543(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9500 . ?
C6 C57 1.481(4) . ?
C25 H25 1.0000 . ?
C25 C24 1.521(5) . ?
C25 C26 1.535(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 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
O12Bb Cl1 O10 115.1(6) . . ?
O11Aa Cl1 O10 111.3(3) . . ?
O11Aa Cl1 O9 115.4(4) . . ?
O2 Fe1 N3 89.15(9) . . ?
O2 Fe1 N1 80.84(9) . . ?
O4 Fe1 O2 165.04(9) . . ?
O4 Fe1 N3 80.84(9) . . ?
O4 Fe1 N1 89.18(9) . . ?
O1 Fe1 O2 103.61(9) . . ?
O1 Fe1 O4 86.51(9) . . ?
O1 Fe1 N3 167.22(9) . . ?
O1 Fe1 N1 85.26(9) . . ?
O3 Fe1 O2 86.50(9) . . ?
O3 Fe1 O4 103.64(9) . . ?
O3 Fe1 O1 95.78(9) . . ?
O3 Fe1 N3 85.53(9) . . ?
O3 Fe1 N1 167.18(9) . . ?
N1 Fe1 N3 96.29(10) . . ?
O10 Cl1 O9 110.68(19) . . ?
O10 Cl1 O11B 98.3(7) . . ?
O10 Cl1 O12A 103.9(10) . . ?
O9 Cl1 O11B 95.9(6) . . ?
O9 Cl1 O12A 104.6(8) . . ?
O12Bb Cl1 O9 112.7(6) . . ?
O12Bb Cl1 O11B 122.0(9) . . ?
O11Aa Cl1 O12A 110.1(8) . . ?
C18 O2 Fe1 131.55(19) . . ?
C46 O4 Fe1 130.2(2) . . ?
C1 O1 Fe1 128.14(18) . . ?
C29 O3 Fe1 127.34(19) . . ?
C59 O8 C60 114.9(3) . . ?
C40 N3 Fe1 118.84(19) . . ?
C39 N3 Fe1 122.6(2) . . ?
C39 N3 C40 118.5(3) . . ?
C12 N1 Fe1 119.03(19) . . ?
C11 N1 Fe1 123.4(2) . . ?
C11 N1 C12 117.5(2) . . ?
C46 N4 H4 117.0 . . ?
C46 N4 C47 126.0(3) . . ?
C47 N4 H4 117.0 . . ?
C18 N2 H2 117.3 . . ?
C18 N2 C19 125.5(3) . . ?
C19 N2 H2 117.3 . . ?
C57 O6 C58 115.9(3) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.1(3) . . ?
C12 C17 C18 119.7(3) . . ?
C16 C17 C12 119.4(3) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C12 N1 119.1(3) . . ?
C13 C12 N1 120.7(3) . . ?
C13 C12 C17 120.2(3) . . ?
O2 C18 N2 121.1(3) . . ?
O2 C18 C17 121.1(3) . . ?
N2 C18 C17 117.8(3) . . ?
O4 C46 N4 120.8(3) . . ?
O4 C46 C45 121.7(3) . . ?
N4 C46 C45 117.5(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C45 C40 N3 119.8(3) . . ?
C41 C40 N3 120.7(3) . . ?
C41 C40 C45 119.3(3) . . ?
O3 C29 C38 123.2(3) . . ?
O3 C29 C30 117.1(3) . . ?
C38 C29 C30 119.7(3) . . ?
C29 C38 C39 121.0(3) . . ?
C29 C38 C37 119.3(3) . . ?
C39 C38 C37 119.3(3) . . ?
N1 C11 H11 117.0 . . ?
N1 C11 C10 125.9(3) . . ?
C10 C11 H11 117.0 . . ?
C31 C32 C37 119.1(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C37 120.4(3) . . ?
C40 C45 C46 120.9(3) . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 C40 118.7(3) . . ?
N3 C39 C38 125.5(3) . . ?
N3 C39 H39 117.3 . . ?
C38 C39 H39 117.3 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C4 C9 C10 119.2(3) . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C10 123.2(3) . . ?
O1 C1 C2 117.6(3) . . ?
O1 C1 C10 123.4(3) . . ?
C10 C1 C2 119.1(3) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C9 C4 C3 119.3(3) . . ?
C5 C4 C9 120.2(3) . . ?
C5 C4 C3 120.5(3) . . ?
C32 C37 C38 119.1(3) . . ?
C32 C37 C36 117.7(3) . . ?
C36 C37 C38 123.2(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C54 C53 H53 109.4 . . ?
C54 C53 C52 109.4(3) . . ?
C52 C53 H53 109.4 . . ?
C48 C53 H53 109.4 . . ?
C48 C53 C54 110.1(3) . . ?
C48 C53 C52 109.2(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
H21A C21 H21B 108.2 . . ?
C19 C21 H21A 109.8 . . ?
C19 C21 H21B 109.8 . . ?
C19 C21 C27 109.4(3) . . ?
C27 C21 H21A 109.8 . . ?
C27 C21 H21B 109.8 . . ?
N2 C19 C21 111.7(2) . . ?
N2 C19 C22 109.6(2) . . ?
N2 C19 C20 106.8(2) . . ?
C21 C19 C22 110.3(3) . . ?
C21 C19 C20 108.8(3) . . ?
C20 C19 C22 109.6(3) . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 C59 121.2(3) . . ?
C35 C34 C59 119.5(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C19 C22 H22A 109.9 . . ?
C19 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 C19 109.1(3) . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
N4 C47 C50 110.8(2) . . ?
N4 C47 C49 110.8(2) . . ?
N4 C47 C48 107.5(2) . . ?
C50 C47 C48 108.7(3) . . ?
C49 C47 C50 110.3(3) . . ?
C49 C47 C48 108.6(2) . . ?
C47 C50 H50A 109.7 . . ?
C47 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 C47 109.7(3) . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C53 C54 C55 109.0(2) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C11 C10 C9 118.3(3) . . ?
C1 C10 C11 121.3(3) . . ?
C1 C10 C9 119.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C54 C55 H55 109.3 . . ?
C54 C55 C49 109.4(3) . . ?
C49 C55 H55 109.3 . . ?
C56 C55 C54 109.9(3) . . ?
C56 C55 H55 109.3 . . ?
C56 C55 C49 109.5(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C21 C27 H27 109.6 . . ?
C28 C27 C21 109.4(3) . . ?
C28 C27 H27 109.6 . . ?
C26 C27 C21 108.5(3) . . ?
C26 C27 H27 109.6 . . ?
C26 C27 C28 110.1(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C25 C20 C19 109.5(3) . . ?
C25 C20 H20A 109.8 . . ?
C25 C20 H20B 109.8 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C51 C52 C53 109.3(3) . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C47 C49 C55 109.1(3) . . ?
C47 C49 H49A 109.9 . . ?
C47 C49 H49B 109.9 . . ?
C55 C49 H49A 109.9 . . ?
C55 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C23 110.1(3) . . ?
H28A C28 H28B 108.2 . . ?
C23 C28 H28A 109.6 . . ?
C23 C28 H28B 109.6 . . ?
C37 C36 H36 119.4 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C53 C48 C47 110.2(3) . . ?
C53 C48 H48A 109.6 . . ?
C53 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C51 H51 109.5 . . ?
C52 C51 C50 109.6(3) . . ?
C52 C51 H51 109.5 . . ?
C56 C51 C50 109.0(3) . . ?
C56 C51 C52 109.6(3) . . ?
C56 C51 H51 109.5 . . ?
C22 C23 C28 109.1(3) . . ?
C22 C23 H23 109.7 . . ?
C22 C23 C24 108.9(3) . . ?
C28 C23 H23 109.7 . . ?
C28 C23 C24 109.8(3) . . ?
C24 C23 H23 109.7 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C45 C44 H44 119.5 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
O7 C59 O8 122.4(3) . . ?
O7 C59 C34 125.4(3) . . ?
O8 C59 C34 112.2(3) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C57 122.0(3) . . ?
C7 C6 C57 118.4(3) . . ?
C20 C25 H25 109.3 . . ?
C20 C25 C26 109.7(3) . . ?
C24 C25 C20 108.8(3) . . ?
C24 C25 H25 109.3 . . ?
C24 C25 C26 110.5(3) . . ?
C26 C25 H25 109.3 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
C51 C56 C55 109.8(3) . . ?
C51 C56 H56A 109.7 . . ?
C51 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 C23 109.7(3) . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O5 C57 O6 123.2(3) . . ?
O5 C57 C6 125.5(3) . . ?
O6 C57 C6 111.3(3) . . ?
C27 C26 C25 109.3(3) . . ?
C27 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl2 C61 H61A 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
Cl3 C61 Cl2 113.0(3) . . ?
Cl3 C61 H61A 109.0 . . ?
Cl3 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O2 C18 N2 163.6(2) . . . . ?
Fe1 O2 C18 C17 -18.4(4) . . . . ?
Fe1 O4 C46 N4 -177.5(2) . . . . ?
Fe1 O4 C46 C45 3.3(4) . . . . ?
Fe1 O1 C1 C2 151.8(2) . . . . ?
Fe1 O1 C1 C10 -29.8(4) . . . . ?
Fe1 O3 C29 C38 -32.1(4) . . . . ?
Fe1 O3 C29 C30 150.3(2) . . . . ?
Fe1 N3 C40 C45 -39.5(3) . . . . ?
Fe1 N3 C40 C41 136.8(2) . . . . ?
Fe1 N3 C39 C38 4.8(4) . . . . ?
Fe1 N1 C12 C17 -49.7(3) . . . . ?
Fe1 N1 C12 C13 129.9(2) . . . . ?
Fe1 N1 C11 C10 10.0(4) . . . . ?
O4 C46 C45 C40 31.3(4) . . . . ?
O4 C46 C45 C44 -150.0(3) . . . . ?
O1 C1 C2 C3 174.7(3) . . . . ?
O1 C1 C10 C11 -4.4(4) . . . . ?
O1 C1 C10 C9 -176.4(3) . . . . ?
O3 C29 C38 C39 -6.8(5) . . . . ?
O3 C29 C38 C37 -179.9(3) . . . . ?
O3 C29 C30 C31 176.3(3) . . . . ?
N3 C40 C45 C46 -9.6(4) . . . . ?
N3 C40 C45 C44 171.7(3) . . . . ?
N3 C40 C41 C42 -174.2(3) . . . . ?
N1 C12 C13 C14 -178.0(3) . . . . ?
N1 C11 C10 C9 -175.1(3) . . . . ?
N1 C11 C10 C1 12.8(5) . . . . ?
N4 C46 C45 C40 -147.9(3) . . . . ?
N4 C46 C45 C44 30.8(4) . . . . ?
N4 C47 C50 C51 177.6(2) . . . . ?
N4 C47 C49 C55 -178.2(2) . . . . ?
N4 C47 C48 C53 179.8(2) . . . . ?
N2 C19 C22 C23 176.6(3) . . . . ?
N2 C19 C20 C25 -178.9(3) . . . . ?
C31 C32 C37 C38 -1.4(4) . . . . ?
C31 C32 C37 C36 178.3(3) . . . . ?
C31 C32 C33 C34 179.5(3) . . . . ?
C17 C12 C13 C14 1.7(5) . . . . ?
C17 C16 C15 C14 2.9(5) . . . . ?
C12 N1 C11 C10 -173.5(3) . . . . ?
C12 C17 C18 O2 36.8(4) . . . . ?
C12 C17 C18 N2 -145.2(3) . . . . ?
C12 C17 C16 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C18 N2 C19 C21 -59.9(4) . . . . ?
C18 N2 C19 C22 62.7(4) . . . . ?
C18 N2 C19 C20 -178.8(3) . . . . ?
C18 C17 C12 N1 0.1(4) . . . . ?
C18 C17 C12 C13 -179.6(3) . . . . ?
C18 C17 C16 C15 177.3(3) . . . . ?
C46 N4 C47 C50 55.8(4) . . . . ?
C46 N4 C47 C49 -67.0(4) . . . . ?
C46 N4 C47 C48 174.5(3) . . . . ?
C46 C45 C44 C43 -175.7(3) . . . . ?
C16 C17 C12 N1 178.3(3) . . . . ?
C16 C17 C12 C13 -1.4(4) . . . . ?
C16 C17 C18 O2 -141.4(3) . . . . ?
C16 C17 C18 N2 36.6(4) . . . . ?
C16 C15 C14 C13 -2.6(5) . . . . ?
C40 N3 C39 C38 -178.9(3) . . . . ?
C40 C45 C44 C43 3.0(5) . . . . ?
C40 C41 C42 C43 2.3(5) . . . . ?
C29 C38 C39 N3 19.0(5) . . . . ?
C29 C38 C37 C32 3.6(4) . . . . ?
C29 C38 C37 C36 -176.0(3) . . . . ?
C38 C29 C30 C31 -1.4(5) . . . . ?
C38 C37 C36 C35 -177.0(3) . . . . ?
C11 N1 C12 C17 133.6(3) . . . . ?
C11 N1 C12 C13 -46.7(4) . . . . ?
C32 C31 C30 C29 3.8(5) . . . . ?
C32 C37 C36 C35 3.4(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C32 C33 C34 C59 -177.3(3) . . . . ?
C45 C40 C41 C42 2.1(5) . . . . ?
C39 N3 C40 C45 144.0(3) . . . . ?
C39 N3 C40 C41 -39.7(4) . . . . ?
C39 C38 C37 C32 -169.6(3) . . . . ?
C39 C38 C37 C36 10.8(5) . . . . ?
C30 C31 C32 C37 -2.4(5) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C30 C29 C38 C39 170.8(3) . . . . ?
C30 C29 C38 C37 -2.3(4) . . . . ?
C9 C4 C3 C2 1.6(5) . . . . ?
C9 C4 C5 C6 0.2(5) . . . . ?
C9 C8 C7 C6 -1.4(5) . . . . ?
C1 C2 C3 C4 2.0(5) . . . . ?
C2 C1 C10 C11 174.1(3) . . . . ?
C2 C1 C10 C9 2.1(4) . . . . ?
C4 C9 C8 C7 2.6(5) . . . . ?
C4 C9 C10 C11 -170.8(3) . . . . ?
C4 C9 C10 C1 1.4(4) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C4 C5 C6 C57 176.5(3) . . . . ?
C37 C38 C39 N3 -167.9(3) . . . . ?
C37 C32 C33 C34 0.9(5) . . . . ?
C41 C40 C45 C46 174.1(3) . . . . ?
C41 C40 C45 C44 -4.6(4) . . . . ?
C41 C42 C43 C44 -4.0(5) . . . . ?
C53 C54 C55 C49 -60.3(4) . . . . ?
C53 C54 C55 C56 60.0(4) . . . . ?
C53 C52 C51 C50 59.8(3) . . . . ?
C53 C52 C51 C56 -59.8(4) . . . . ?
C33 C32 C37 C38 177.2(3) . . . . ?
C33 C32 C37 C36 -3.1(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C33 C34 C59 O7 175.0(3) . . . . ?
C33 C34 C59 O8 -3.2(5) . . . . ?
C8 C9 C4 C3 175.9(3) . . . . ?
C8 C9 C4 C5 -2.0(4) . . . . ?
C8 C9 C10 C11 10.0(4) . . . . ?
C8 C9 C10 C1 -177.7(3) . . . . ?
C8 C7 C6 C5 -0.4(5) . . . . ?
C8 C7 C6 C57 -176.1(3) . . . . ?
C21 C19 C22 C23 -60.0(3) . . . . ?
C21 C19 C20 C25 60.3(3) . . . . ?
C21 C27 C28 C23 60.0(3) . . . . ?
C21 C27 C26 C25 -60.6(4) . . . . ?
C19 N2 C18 O2 6.3(5) . . . . ?
C19 N2 C18 C17 -171.8(3) . . . . ?
C19 C21 C27 C28 -58.7(3) . . . . ?
C19 C21 C27 C26 61.4(4) . . . . ?
C19 C22 C23 C28 60.1(3) . . . . ?
C19 C22 C23 C24 -59.7(3) . . . . ?
C19 C20 C25 C24 60.9(4) . . . . ?
C19 C20 C25 C26 -60.1(4) . . . . ?
C34 C35 C36 C37 -1.4(5) . . . . ?
C22 C19 C20 C25 -60.4(4) . . . . ?
C22 C23 C24 C25 61.1(4) . . . . ?
C47 N4 C46 O4 4.0(5) . . . . ?
C47 N4 C46 C45 -176.8(3) . . . . ?
C47 C50 C51 C52 -60.2(3) . . . . ?
C47 C50 C51 C56 59.7(3) . . . . ?
C50 C47 C49 C55 58.6(3) . . . . ?
C50 C47 C48 C53 -60.2(3) . . . . ?
C50 C51 C56 C55 -60.8(3) . . . . ?
C54 C53 C52 C51 60.8(3) . . . . ?
C54 C53 C48 C47 -59.7(3) . . . . ?
C54 C55 C49 C47 61.4(3) . . . . ?
C54 C55 C56 C51 -59.4(3) . . . . ?
C10 C9 C4 C3 -3.3(4) . . . . ?
C10 C9 C4 C5 178.8(3) . . . . ?
C10 C9 C8 C7 -178.2(3) . . . . ?
C10 C1 C2 C3 -3.8(4) . . . . ?
C35 C34 C59 O7 -3.4(5) . . . . ?
C35 C34 C59 O8 178.4(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C27 C21 C19 N2 -178.7(3) . . . . ?
C27 C21 C19 C22 59.1(3) . . . . ?
C27 C21 C19 C20 -61.1(3) . . . . ?
C27 C28 C23 C22 -60.9(4) . . . . ?
C27 C28 C23 C24 58.4(3) . . . . ?
C5 C4 C3 C2 179.5(3) . . . . ?
C5 C6 C57 O5 -172.6(3) . . . . ?
C5 C6 C57 O6 4.1(5) . . . . ?
C20 C19 C22 C23 59.7(3) . . . . ?
C20 C25 C24 C23 -61.5(4) . . . . ?
C20 C25 C26 C27 60.5(4) . . . . ?
C52 C53 C54 C55 -60.5(3) . . . . ?
C52 C53 C48 C47 60.3(3) . . . . ?
C52 C51 C56 C55 59.2(4) . . . . ?
C49 C47 C50 C51 -59.3(3) . . . . ?
C49 C47 C48 C53 59.8(3) . . . . ?
C49 C55 C56 C51 60.8(3) . . . . ?
C28 C27 C26 C25 59.1(4) . . . . ?
C28 C23 C24 C25 -58.2(4) . . . . ?
C7 C6 C57 O5 3.0(5) . . . . ?
C7 C6 C57 O6 179.7(3) . . . . ?
C48 C53 C54 C55 59.4(4) . . . . ?
C48 C53 C52 C51 -59.8(3) . . . . ?
C48 C47 C50 C51 59.7(3) . . . . ?
C48 C47 C49 C55 -60.4(3) . . . . ?
C59 C34 C35 C36 177.5(3) . . . . ?
C56 C55 C49 C47 -59.2(3) . . . . ?
C24 C25 C26 C27 -59.5(4) . . . . ?
C26 C27 C28 C23 -59.2(3) . . . . ?
C26 C25 C24 C23 59.0(4) . . . . ?
C60 O8 C59 O7 -3.7(5) . . . . ?
C60 O8 C59 C34 174.6(3) . . . . ?
C58 O6 C57 O5 -0.8(6) . . . . ?
C58 O6 C57 C6 -177.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
