# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_fe50d
_database_code_depnum_ccdc_archive 'CCDC 2112792'
loop_
_audit_author_name
_audit_author_address
'Tao Ye'
;GuangXi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H36 Cl4 Fe5 N32 O2, 2(Cl4 Fe)'
_chemical_formula_sum            'C56 H36 Cl12 Fe7 N32 O2'
_chemical_formula_weight         2005.52
_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      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                   16.9840(11)
_cell_length_b                   17.1651(11)
_cell_length_c                   18.6317(11)
_cell_angle_alpha                77.606(5)
_cell_angle_beta                 67.810(6)
_cell_angle_gamma                77.930(5)
_cell_volume                     4862.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5804
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.0234
_cell_measurement_theta_min      2.8360
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.1510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 16.1623
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8781  -80.0000   31.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00  -54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8781  -77.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063   57.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063  -99.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   42.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063   80.0000  148.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  -40.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063  -57.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2063   19.0000    0.0000 108
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0277246000
_diffrn_orient_matrix_UB_12      0.0269415000
_diffrn_orient_matrix_UB_13      -0.0024671000
_diffrn_orient_matrix_UB_21      -0.0052585000
_diffrn_orient_matrix_UB_22      0.0213018000
_diffrn_orient_matrix_UB_23      -0.0353595000
_diffrn_orient_matrix_UB_31      -0.0357906000
_diffrn_orient_matrix_UB_32      0.0254378000
_diffrn_orient_matrix_UB_33      0.0217859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9353
_reflns_number_total             19855
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         19855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      0.946
_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)+(0.0821P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N22) = Uanis(N22A)
Uanis(N23) = Uanis(N23A)
3. Others
 Sof(N22A)=Sof(H22A)=Sof(N23A)=1-FVAR(1)
 Sof(N22)=Sof(H22)=Sof(N23)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N12(H12), N28(H28), C1(H1), C2(H2), C3(H3), C4(H4), C11(H11),
 C12(H12A), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C25(H25), C26(H26), C27(H27), C28(H28A), C29(H29), C30(H30), C31(H31),
 C32(H32), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C53(H53), C54(H54), C55(H55), C56(H56), N22(H22), N22A(H22A)
;
_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 0.66957(5) 0.19766(5) 0.59269(5) 0.0375(2) Uani 1 1 d . . . . .
Fe2 Fe 0.53603(6) 0.18469(5) 0.78645(5) 0.0404(2) Uani 1 1 d . . . . .
Fe3 Fe 0.55331(6) 0.03994(5) 0.68599(5) 0.0409(2) Uani 1 1 d . . . . .
Fe4 Fe 0.87478(5) 0.22801(5) 0.46999(5) 0.0413(3) Uani 1 1 d . . . . .
Fe5 Fe 0.71246(6) 0.34010(5) 0.42675(5) 0.0418(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41774(11) 0.08898(11) 0.68058(10) 0.0555(5) Uani 1 1 d . . . . .
Cl2 Cl 0.61940(12) 0.10357(11) 0.85526(10) 0.0603(5) Uani 1 1 d . . . . .
Cl3 Cl 0.73783(11) 0.44648(10) 0.46849(11) 0.0564(5) Uani 1 1 d . . . . .
Cl4 Cl 0.90444(11) 0.15876(11) 0.36770(10) 0.0559(5) Uani 1 1 d . . . . .
O1 O 0.5787(2) 0.1355(2) 0.6986(2) 0.0381(10) Uani 1 1 d . . . . .
O2 O 0.7599(2) 0.2595(2) 0.4886(2) 0.0378(10) Uani 1 1 d . . . . .
N1 N 0.5542(3) -0.0758(3) 0.6332(3) 0.0448(13) Uani 1 1 d . . . . .
N2 N 0.6418(3) 0.0457(3) 0.4435(3) 0.0456(14) Uani 1 1 d . . . . .
N3 N 0.6134(3) 0.0616(3) 0.5662(3) 0.0407(13) Uani 1 1 d . . . . .
N4 N 0.6433(3) 0.1312(3) 0.5193(3) 0.0448(14) Uani 1 1 d . . . . .
N5 N 0.7141(3) 0.2462(3) 0.3640(3) 0.0436(13) Uani 1 1 d . . . . .
N6 N 0.7298(3) 0.1435(4) 0.3063(3) 0.0585(16) Uani 1 1 d . . . . .
H6 H 0.725555 0.096898 0.299265 0.070 Uiso 1 1 calc R U . . .
N7 N 0.7713(4) 0.2004(4) 0.2481(3) 0.0625(17) Uani 1 1 d . . . . .
N8 N 0.8015(3) 0.3729(3) 0.3078(3) 0.0505(15) Uani 1 1 d . . . . .
N9 N 0.4193(3) 0.1393(3) 0.8768(3) 0.0486(14) Uani 1 1 d . . . . .
N10 N 0.4316(3) 0.2470(3) 0.7483(3) 0.0417(13) Uani 1 1 d . . . . .
N11 N 0.2915(3) 0.2589(3) 0.7670(3) 0.0544(16) Uani 1 1 d . . . . .
N12 N 0.3362(3) 0.2962(3) 0.6951(3) 0.0496(15) Uani 1 1 d . . . . .
H12 H 0.312924 0.322149 0.661539 0.060 Uiso 1 1 calc R U . . .
N13 N 0.4494(3) 0.3702(3) 0.5549(3) 0.0426(13) Uani 1 1 d . . . . .
N14 N 0.5636(3) 0.2930(3) 0.5812(3) 0.0423(13) Uani 1 1 d . . . . .
N15 N 0.5905(3) 0.3339(3) 0.5060(3) 0.0422(13) Uani 1 1 d . . . . .
N16 N 0.6147(3) 0.4260(3) 0.3684(3) 0.0439(14) Uani 1 1 d . . . . .
N17 N 0.5036(3) 0.2809(3) 0.8715(3) 0.0443(14) Uani 1 1 d . . . . .
N18 N 0.7089(4) 0.3413(3) 0.7434(3) 0.0573(16) Uani 1 1 d . . . . .
N19 N 0.6235(3) 0.2651(3) 0.7343(3) 0.0428(13) Uani 1 1 d . . . . .
N20 N 0.6947(3) 0.2620(3) 0.6677(3) 0.0412(13) Uani 1 1 d . . . . .
N21 N 0.8671(3) 0.3104(3) 0.5457(3) 0.0470(14) Uani 1 1 d . . . . .
N24 N 0.9609(3) 0.3165(3) 0.3921(3) 0.0449(14) Uani 1 1 d . . . . .
N25 N 0.4946(4) -0.0379(3) 0.7991(3) 0.0491(14) Uani 1 1 d . . . . .
N26 N 0.6611(3) -0.0222(3) 0.7198(3) 0.0433(13) Uani 1 1 d . . . . .
N27 N 0.7028(4) -0.1034(4) 0.8147(3) 0.0577(17) Uani 1 1 d . . . . .
N28 N 0.7673(4) -0.0668(3) 0.7606(3) 0.0563(16) Uani 1 1 d . . . . .
H28 H 0.818531 -0.075161 0.761833 0.068 Uiso 1 1 calc R U . . .
N29 N 0.8848(3) 0.0183(3) 0.6305(3) 0.0514(15) Uani 1 1 d . . . . .
N30 N 0.7771(3) 0.1038(3) 0.6022(3) 0.0417(13) Uani 1 1 d . . . . .
N31 N 0.8519(3) 0.1318(3) 0.5577(3) 0.0399(13) Uani 1 1 d . . . . .
N32 N 1.0129(3) 0.1634(3) 0.4820(3) 0.0487(14) Uani 1 1 d . . . . .
C1 C 0.5261(5) -0.1461(5) 0.6694(4) 0.061(2) Uani 1 1 d . . . . .
H1 H 0.506461 -0.156087 0.723866 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5252(5) -0.2037(5) 0.6296(5) 0.072(2) Uani 1 1 d . . . . .
H2 H 0.505102 -0.251683 0.657433 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5532(5) -0.1922(5) 0.5504(5) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.551708 -0.230918 0.523055 0.085 Uiso 1 1 calc R U . . .
C4 C 0.5843(5) -0.1200(5) 0.5113(4) 0.062(2) Uani 1 1 d . . . . .
H4 H 0.605679 -0.109937 0.456836 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5827(4) -0.0642(4) 0.5546(4) 0.0442(16) Uani 1 1 d . . . . .
C6 C 0.6140(4) 0.0142(4) 0.5192(4) 0.0375(15) Uani 1 1 d . . . . .
C7 C 0.6597(4) 0.1173(4) 0.4457(4) 0.0428(16) Uani 1 1 d . . . . .
C8 C 0.6967(4) 0.1705(4) 0.3754(4) 0.0415(16) Uani 1 1 d . . . . .
C9 C 0.7604(4) 0.2598(4) 0.2855(4) 0.0473(18) Uani 1 1 d . . . . .
C10 C 0.8051(4) 0.3312(4) 0.2537(4) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.8495(4) 0.3495(5) 0.1740(4) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.851216 0.318247 0.138194 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8917(4) 0.4180(5) 0.1502(5) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.923414 0.432580 0.097601 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8860(5) 0.4628(5) 0.2043(5) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.912061 0.509157 0.188599 0.086 Uiso 1 1 calc R U . . .
C14 C 0.8413(4) 0.4392(5) 0.2829(4) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.838677 0.469800 0.319508 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4179(5) 0.0857(4) 0.9427(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.469200 0.062030 0.950348 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3405(6) 0.0661(5) 0.9983(4) 0.081(3) Uani 1 1 d . . . . .
H16 H 0.340538 0.028598 1.042440 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2648(6) 0.1009(5) 0.9892(4) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.213085 0.087532 1.026789 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2656(5) 0.1567(5) 0.9233(4) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.214496 0.182142 0.916119 0.091 Uiso 1 1 calc R U . . .
C19 C 0.3436(4) 0.1738(4) 0.8684(4) 0.0484(18) Uani 1 1 d . . . . .
C20 C 0.3529(4) 0.2299(4) 0.7956(4) 0.0443(17) Uani 1 1 d . . . . .
C21 C 0.4183(4) 0.2883(4) 0.6827(4) 0.0408(16) Uani 1 1 d . . . . .
C22 C 0.4786(4) 0.3158(4) 0.6078(3) 0.0368(15) Uani 1 1 d . . . . .
C23 C 0.5213(4) 0.3780(4) 0.4940(3) 0.0375(15) Uani 1 1 d . . . . .
C24 C 0.5322(4) 0.4297(4) 0.4179(3) 0.0406(16) Uani 1 1 d . . . . .
C25 C 0.4639(4) 0.4753(4) 0.4003(4) 0.0490(18) Uani 1 1 d . . . . .
H25 H 0.408187 0.475436 0.436246 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4809(5) 0.5221(4) 0.3257(4) 0.063(2) Uani 1 1 d . . . . .
H26 H 0.436329 0.553700 0.310877 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5644(5) 0.5206(5) 0.2749(4) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.577325 0.551476 0.225409 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6283(4) 0.4727(4) 0.2984(4) 0.056(2) Uani 1 1 d . . . . .
H28A H 0.684596 0.472577 0.263666 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4366(4) 0.2912(4) 0.9380(4) 0.0555(19) Uani 1 1 d . . . . .
H29 H 0.391247 0.262050 0.952045 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4331(5) 0.3429(5) 0.9855(4) 0.066(2) Uani 1 1 d . . . . .
H30 H 0.385700 0.348101 1.031161 0.080 Uiso 1 1 calc R U . . .
C31 C 0.4982(5) 0.3874(5) 0.9675(5) 0.076(3) Uani 1 1 d . . . . .
H31 H 0.497156 0.421966 1.000179 0.092 Uiso 1 1 calc R U . . .
C32 C 0.5658(5) 0.3778(5) 0.8975(5) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.610628 0.408046 0.881632 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5676(4) 0.3252(4) 0.8520(4) 0.0461(17) Uani 1 1 d . . . . .
C34 C 0.6350(4) 0.3121(4) 0.7765(4) 0.0433(16) Uani 1 1 d . . . . .
C35 C 0.7436(4) 0.3082(4) 0.6754(4) 0.0478(17) Uani 1 1 d . . . . .
C36 C 0.8241(4) 0.3320(5) 0.6159(4) 0.0557(19) Uani 1 1 d . . . . .
C37 C 0.9278(5) 0.3639(5) 0.5137(5) 0.062(2) Uani 1 1 d . . . . .
C38 C 0.9788(4) 0.3643(4) 0.4297(4) 0.057(2) Uani 1 1 d . . . . .
C39 C 1.0420(5) 0.4155(5) 0.3925(6) 0.085(3) Uani 1 1 d . . . . .
H39 H 1.053426 0.449156 0.419287 0.102 Uiso 1 1 calc R U . . .
C40 C 1.0864(5) 0.4126(6) 0.3130(6) 0.090(3) Uani 1 1 d . . . . .
H40 H 1.129674 0.444565 0.285781 0.108 Uiso 1 1 calc R U . . .
C41 C 1.0680(5) 0.3641(5) 0.2744(5) 0.070(2) Uani 1 1 d . . . . .
H41 H 1.097515 0.362865 0.221184 0.083 Uiso 1 1 calc R U . . .
C42 C 1.0037(4) 0.3163(4) 0.3168(4) 0.0547(19) Uani 1 1 d . . . . .
H42 H 0.990567 0.282932 0.290829 0.066 Uiso 1 1 calc R U . . .
C43 C 0.4104(5) -0.0451(5) 0.8339(4) 0.066(2) Uani 1 1 d . . . . .
H43 H 0.370534 -0.011587 0.813778 0.079 Uiso 1 1 calc R U . . .
C44 C 0.3828(6) -0.1031(5) 0.9000(5) 0.082(3) Uani 1 1 d . . . . .
H44 H 0.324821 -0.108568 0.923952 0.098 Uiso 1 1 calc R U . . .
C45 C 0.4432(6) -0.1523(5) 0.9295(5) 0.088(3) Uani 1 1 d . . . . .
H45 H 0.425206 -0.189458 0.974634 0.106 Uiso 1 1 calc R U . . .
C46 C 0.5280(5) -0.1469(5) 0.8932(5) 0.080(3) Uani 1 1 d . . . . .
H46 H 0.568719 -0.181784 0.911214 0.096 Uiso 1 1 calc R U . . .
C47 C 0.5527(5) -0.0880(4) 0.8286(4) 0.0497(18) Uani 1 1 d . . . . .
C48 C 0.6401(5) -0.0747(4) 0.7895(4) 0.0474(17) Uani 1 1 d . . . . .
C49 C 0.7440(4) -0.0157(4) 0.7042(4) 0.0453(17) Uani 1 1 d . . . . .
C50 C 0.8009(4) 0.0349(3) 0.6446(3) 0.0370(15) Uani 1 1 d . . . . .
C51 C 0.9150(4) 0.0799(4) 0.5757(4) 0.0446(17) Uani 1 1 d . . . . .
C52 C 1.0045(4) 0.0969(4) 0.5362(4) 0.0459(17) Uani 1 1 d . . . . .
C53 C 1.0728(5) 0.0466(4) 0.5531(5) 0.062(2) Uani 1 1 d . . . . .
H53 H 1.063773 0.001327 0.591401 0.075 Uiso 1 1 calc R U . . .
C54 C 1.1539(5) 0.0658(5) 0.5117(5) 0.073(2) Uani 1 1 d . . . . .
H54 H 1.201687 0.033921 0.520789 0.088 Uiso 1 1 calc R U . . .
C55 C 1.1620(5) 0.1338(5) 0.4564(5) 0.068(2) Uani 1 1 d . . . . .
H55 H 1.216302 0.148410 0.427724 0.081 Uiso 1 1 calc R U . . .
C56 C 1.0930(4) 0.1798(4) 0.4427(4) 0.057(2) Uani 1 1 d . . . . .
H56 H 1.101479 0.224968 0.404287 0.069 Uiso 1 1 calc R U . . .
N22 N 0.8678(8) 0.3783(8) 0.6319(8) 0.056(3) Uani 0.640(15) 1 d . . P A 1
H22 H 0.854736 0.392204 0.677114 0.067 Uiso 0.640(15) 1 calc R U P A 1
N23 N 0.9348(11) 0.4005(11) 0.5684(10) 0.073(4) Uani 0.640(15) 1 d . . P A 1
N22A N 0.8391(15) 0.4126(14) 0.6131(15) 0.056(3) Uani 0.360(15) 1 d . . P A 2
H22A H 0.810120 0.444391 0.647062 0.067 Uiso 0.360(15) 1 calc R U P A 2
N23A N 0.907(2) 0.429(2) 0.5470(19) 0.073(4) Uani 0.360(15) 1 d . . P A 2
Fe6 Fe 0.16043(7) 0.37386(7) 1.00072(7) 0.0758(4) Uani 1 1 d . . . . .
Cl5 Cl 0.21397(16) 0.28277(15) 1.07819(14) 0.0976(8) Uani 1 1 d . . . . .
Cl6 Cl 0.09991(15) 0.48043(15) 1.05773(14) 0.0979(8) Uani 1 1 d . . . . .
Cl7 Cl 0.26244(16) 0.40466(17) 0.89014(14) 0.1171(11) Uani 1 1 d . . . . .
Cl8 Cl 0.06486(19) 0.3264(2) 0.9764(2) 0.1364(12) Uani 1 1 d . . . . .
Fe7 Fe 0.65824(8) 0.62438(8) 0.75726(7) 0.0771(4) Uani 1 1 d . . . . .
Cl9 Cl 0.70515(17) 0.54877(16) 0.84758(14) 0.1004(8) Uani 1 1 d . . . . .
Cl10 Cl 0.70744(18) 0.73944(15) 0.72249(19) 0.1221(10) Uani 1 1 d . . . . .
Cl11 Cl 0.51949(17) 0.6437(2) 0.80498(19) 0.1447(13) Uani 1 1 d . . . . .
Cl12 Cl 0.70613(18) 0.56308(19) 0.65524(16) 0.1164(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.213(4) . ?
Fe1 O2 2.189(4) . ?
Fe1 N4 2.170(6) . ?
Fe1 N14 2.208(5) . ?
Fe1 N20 2.160(5) . ?
Fe1 N30 2.203(5) . ?
Fe2 Cl2 2.3169(18) . ?
Fe2 O1 1.833(4) . ?
Fe2 N9 2.221(5) . ?
Fe2 N10 2.151(5) . ?
Fe2 N17 2.372(5) . ?
Fe2 N19 2.062(6) . ?
Fe3 Cl1 2.3126(19) . ?
Fe3 O1 1.862(4) . ?
Fe3 N1 2.393(5) . ?
Fe3 N3 2.061(5) . ?
Fe3 N25 2.232(5) . ?
Fe3 N26 2.157(5) . ?
Fe4 Cl4 2.301(2) . ?
Fe4 O2 1.830(4) . ?
Fe4 N21 2.156(6) . ?
Fe4 N24 2.221(5) . ?
Fe4 N31 2.045(5) . ?
Fe5 Cl3 2.306(2) . ?
Fe5 O2 1.855(4) . ?
Fe5 N5 2.176(6) . ?
Fe5 N8 2.192(5) . ?
Fe5 N15 2.048(5) . ?
Fe5 N16 2.401(5) . ?
N1 C1 1.337(8) . ?
N1 C5 1.340(8) . ?
N2 C6 1.335(7) . ?
N2 C7 1.339(8) . ?
N3 N4 1.385(7) . ?
N3 C6 1.314(7) . ?
N4 C7 1.357(8) . ?
N5 C8 1.348(8) . ?
N5 C9 1.369(7) . ?
N6 H6 0.8600 . ?
N6 N7 1.372(8) . ?
N6 C8 1.336(8) . ?
N7 C9 1.298(8) . ?
N8 C10 1.334(9) . ?
N8 C14 1.351(9) . ?
N9 C15 1.363(8) . ?
N9 C19 1.349(8) . ?
N10 C20 1.347(7) . ?
N10 C21 1.349(7) . ?
N11 N12 1.358(7) . ?
N11 C20 1.306(7) . ?
N12 H12 0.8600 . ?
N12 C21 1.306(7) . ?
N13 C22 1.368(7) . ?
N13 C23 1.324(7) . ?
N14 N15 1.376(6) . ?
N14 C22 1.338(7) . ?
N15 C23 1.325(7) . ?
N16 C24 1.352(7) . ?
N16 C28 1.341(7) . ?
N17 C29 1.345(7) . ?
N17 C33 1.350(8) . ?
N18 C34 1.324(8) . ?
N18 C35 1.370(8) . ?
N19 N20 1.368(6) . ?
N19 C34 1.327(8) . ?
N20 C35 1.326(8) . ?
N21 C36 1.324(8) . ?
N21 C37 1.400(8) . ?
N24 C38 1.332(9) . ?
N24 C42 1.314(8) . ?
N25 C43 1.350(8) . ?
N25 C47 1.367(8) . ?
N26 C48 1.381(8) . ?
N26 C49 1.351(8) . ?
N27 N28 1.339(7) . ?
N27 C48 1.288(8) . ?
N28 H28 0.8600 . ?
N28 C49 1.343(7) . ?
N29 C50 1.328(7) . ?
N29 C51 1.339(8) . ?
N30 N31 1.349(6) . ?
N30 C50 1.352(7) . ?
N31 C51 1.341(7) . ?
N32 C52 1.344(8) . ?
N32 C56 1.336(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(9) . ?
C5 C6 1.477(8) . ?
C7 C8 1.431(9) . ?
C9 C10 1.472(10) . ?
C10 C11 1.387(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.409(11) . ?
C12 H12A 0.9300 . ?
C12 C13 1.357(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(9) . ?
C19 C20 1.460(8) . ?
C21 C22 1.435(8) . ?
C23 C24 1.471(8) . ?
C24 C25 1.366(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.405(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(8) . ?
C28 H28A 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.360(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.354(9) . ?
C33 C34 1.467(8) . ?
C35 C36 1.468(9) . ?
C36 N22 1.338(14) . ?
C36 N22A 1.45(2) . ?
C37 C38 1.474(10) . ?
C37 N23 1.358(18) . ?
C37 N23A 1.32(4) . ?
C38 C39 1.405(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.391(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.359(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.401(10) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(11) . ?
C45 H45 0.9300 . ?
C45 C46 1.355(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(9) . ?
C47 C48 1.428(9) . ?
C49 C50 1.430(8) . ?
C51 C52 1.478(9) . ?
C52 C53 1.390(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.375(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.346(9) . ?
C56 H56 0.9300 . ?
N22 H22 0.8600 . ?
N22 N23 1.35(2) . ?
N22A H22A 0.8600 . ?
N22A N23A 1.36(4) . ?
Fe6 Cl5 2.187(2) . ?
Fe6 Cl6 2.180(3) . ?
Fe6 Cl7 2.178(3) . ?
Fe6 Cl8 2.184(3) . ?
Fe7 Cl9 2.189(3) . ?
Fe7 Cl10 2.180(3) . ?
Fe7 Cl11 2.161(3) . ?
Fe7 Cl12 2.171(3) . ?

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 O1 179.52(16) . . ?
O2 Fe1 N14 90.23(16) . . ?
O2 Fe1 N30 88.64(17) . . ?
N4 Fe1 O1 90.34(18) . . ?
N4 Fe1 O2 90.13(18) . . ?
N4 Fe1 N14 89.46(19) . . ?
N4 Fe1 N30 90.58(19) . . ?
N14 Fe1 O1 89.89(16) . . ?
N20 Fe1 O1 88.58(17) . . ?
N20 Fe1 O2 90.95(17) . . ?
N20 Fe1 N4 178.9(2) . . ?
N20 Fe1 N14 90.94(19) . . ?
N20 Fe1 N30 89.05(19) . . ?
N30 Fe1 O1 91.24(17) . . ?
N30 Fe1 N14 178.9(2) . . ?
Cl2 Fe2 N17 88.33(13) . . ?
O1 Fe2 Cl2 98.49(12) . . ?
O1 Fe2 N9 113.87(19) . . ?
O1 Fe2 N10 88.45(17) . . ?
O1 Fe2 N17 161.94(18) . . ?
O1 Fe2 N19 90.67(19) . . ?
N9 Fe2 Cl2 89.96(15) . . ?
N9 Fe2 N17 82.7(2) . . ?
N10 Fe2 Cl2 164.87(15) . . ?
N10 Fe2 N9 74.93(19) . . ?
N10 Fe2 N17 89.07(18) . . ?
N19 Fe2 Cl2 92.61(15) . . ?
N19 Fe2 N9 154.7(2) . . ?
N19 Fe2 N10 100.77(19) . . ?
N19 Fe2 N17 72.23(19) . . ?
Cl1 Fe3 N1 89.25(13) . . ?
O1 Fe3 Cl1 97.50(12) . . ?
O1 Fe3 N1 162.93(18) . . ?
O1 Fe3 N3 91.92(19) . . ?
O1 Fe3 N25 113.53(18) . . ?
O1 Fe3 N26 87.85(18) . . ?
N3 Fe3 Cl1 93.84(15) . . ?
N3 Fe3 N1 71.9(2) . . ?
N3 Fe3 N25 153.7(2) . . ?
N3 Fe3 N26 99.83(19) . . ?
N25 Fe3 Cl1 89.53(16) . . ?
N25 Fe3 N1 82.05(19) . . ?
N26 Fe3 Cl1 165.15(15) . . ?
N26 Fe3 N1 89.52(18) . . ?
N26 Fe3 N25 75.6(2) . . ?
O2 Fe4 Cl4 97.97(14) . . ?
O2 Fe4 N21 88.11(19) . . ?
O2 Fe4 N24 116.06(18) . . ?
O2 Fe4 N31 91.95(18) . . ?
N21 Fe4 Cl4 166.83(16) . . ?
N21 Fe4 N24 75.9(2) . . ?
N24 Fe4 Cl4 90.95(16) . . ?
N31 Fe4 Cl4 97.05(15) . . ?
N31 Fe4 N21 94.4(2) . . ?
N31 Fe4 N24 149.5(2) . . ?
Cl3 Fe5 N16 92.22(14) . . ?
O2 Fe5 Cl3 96.11(14) . . ?
O2 Fe5 N5 86.74(18) . . ?
O2 Fe5 N8 114.32(18) . . ?
O2 Fe5 N15 92.34(18) . . ?
O2 Fe5 N16 163.34(18) . . ?
N5 Fe5 Cl3 166.88(15) . . ?
N5 Fe5 N8 76.0(2) . . ?
N5 Fe5 N16 88.41(18) . . ?
N8 Fe5 Cl3 91.21(18) . . ?
N8 Fe5 N16 79.79(18) . . ?
N15 Fe5 Cl3 96.64(16) . . ?
N15 Fe5 N5 96.0(2) . . ?
N15 Fe5 N8 151.3(2) . . ?
N15 Fe5 N16 72.33(18) . . ?
Fe2 O1 Fe1 116.7(2) . . ?
Fe2 O1 Fe3 128.1(2) . . ?
Fe3 O1 Fe1 115.19(19) . . ?
Fe4 O2 Fe1 117.80(18) . . ?
Fe4 O2 Fe5 125.6(2) . . ?
Fe5 O2 Fe1 116.58(18) . . ?
C1 N1 Fe3 130.3(5) . . ?
C1 N1 C5 116.7(6) . . ?
C5 N1 Fe3 112.9(4) . . ?
C6 N2 C7 102.4(5) . . ?
N4 N3 Fe3 129.1(4) . . ?
C6 N3 Fe3 122.7(4) . . ?
C6 N3 N4 107.0(5) . . ?
N3 N4 Fe1 107.0(4) . . ?
C7 N4 Fe1 147.1(5) . . ?
C7 N4 N3 103.4(5) . . ?
C8 N5 Fe5 142.2(4) . . ?
C8 N5 C9 103.5(6) . . ?
C9 N5 Fe5 113.3(5) . . ?
N7 N6 H6 124.6 . . ?
C8 N6 H6 124.6 . . ?
C8 N6 N7 110.8(6) . . ?
C9 N7 N6 102.7(6) . . ?
C10 N8 Fe5 116.3(5) . . ?
C10 N8 C14 117.6(6) . . ?
C14 N8 Fe5 125.1(5) . . ?
C15 N9 Fe2 125.1(5) . . ?
C19 N9 Fe2 116.3(4) . . ?
C19 N9 C15 118.3(6) . . ?
C20 N10 Fe2 115.7(4) . . ?
C20 N10 C21 103.1(5) . . ?
C21 N10 Fe2 139.5(4) . . ?
C20 N11 N12 101.0(5) . . ?
N11 N12 H12 123.7 . . ?
C21 N12 N11 112.6(5) . . ?
C21 N12 H12 123.7 . . ?
C23 N13 C22 101.6(5) . . ?
N15 N14 Fe1 107.4(3) . . ?
C22 N14 Fe1 145.3(4) . . ?
C22 N14 N15 104.1(4) . . ?
N14 N15 Fe5 129.7(4) . . ?
C23 N15 Fe5 123.2(4) . . ?
C23 N15 N14 106.8(5) . . ?
C24 N16 Fe5 112.4(4) . . ?
C28 N16 Fe5 131.5(4) . . ?
C28 N16 C24 116.1(5) . . ?
C29 N17 Fe2 129.5(5) . . ?
C29 N17 C33 117.6(6) . . ?
C33 N17 Fe2 112.5(4) . . ?
C34 N18 C35 101.2(6) . . ?
N20 N19 Fe2 128.7(4) . . ?
C34 N19 Fe2 120.3(4) . . ?
C34 N19 N20 107.3(5) . . ?
N19 N20 Fe1 107.2(4) . . ?
C35 N20 Fe1 148.1(5) . . ?
C35 N20 N19 104.0(5) . . ?
C36 N21 Fe4 143.5(5) . . ?
C36 N21 C37 101.5(6) . . ?
C37 N21 Fe4 115.0(5) . . ?
C38 N24 Fe4 114.3(5) . . ?
C42 N24 Fe4 125.5(5) . . ?
C42 N24 C38 119.3(6) . . ?
C43 N25 Fe3 125.7(5) . . ?
C43 N25 C47 119.5(6) . . ?
C47 N25 Fe3 114.3(4) . . ?
C48 N26 Fe3 114.9(4) . . ?
C49 N26 Fe3 139.7(4) . . ?
C49 N26 C48 103.5(5) . . ?
C48 N27 N28 102.3(5) . . ?
N27 N28 H28 123.3 . . ?
N27 N28 C49 113.3(6) . . ?
C49 N28 H28 123.3 . . ?
C50 N29 C51 102.5(5) . . ?
N31 N30 Fe1 109.2(4) . . ?
N31 N30 C50 103.9(5) . . ?
C50 N30 Fe1 145.3(4) . . ?
N30 N31 Fe4 129.3(4) . . ?
C51 N31 Fe4 122.8(4) . . ?
C51 N31 N30 107.6(5) . . ?
C56 N32 C52 116.1(6) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.4(8) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 C6 113.3(6) . . ?
C4 C5 C6 123.2(6) . . ?
N2 C6 C5 128.2(6) . . ?
N3 C6 N2 113.6(6) . . ?
N3 C6 C5 118.2(6) . . ?
N2 C7 N4 113.5(6) . . ?
N2 C7 C8 121.4(6) . . ?
N4 C7 C8 124.9(6) . . ?
N5 C8 C7 131.3(6) . . ?
N6 C8 N5 108.3(6) . . ?
N6 C8 C7 120.1(6) . . ?
N5 C9 C10 119.1(6) . . ?
N7 C9 N5 114.7(7) . . ?
N7 C9 C10 125.3(6) . . ?
N8 C10 C9 114.3(6) . . ?
N8 C10 C11 124.5(7) . . ?
C11 C10 C9 121.1(8) . . ?
C10 C11 H11 121.8 . . ?
C10 C11 C12 116.4(8) . . ?
C12 C11 H11 121.8 . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(8) . . ?
C14 C13 H13 120.1 . . ?
N8 C14 C13 121.8(8) . . ?
N8 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N9 C15 H15 119.8 . . ?
N9 C15 C16 120.3(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(8) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
N9 C19 C18 122.8(6) . . ?
N9 C19 C20 113.5(6) . . ?
C18 C19 C20 123.7(7) . . ?
N10 C20 C19 119.3(6) . . ?
N11 C20 N10 115.3(6) . . ?
N11 C20 C19 124.9(6) . . ?
N10 C21 C22 130.2(6) . . ?
N12 C21 N10 107.8(5) . . ?
N12 C21 C22 121.8(5) . . ?
N13 C22 C21 119.3(5) . . ?
N14 C22 N13 113.5(5) . . ?
N14 C22 C21 127.1(5) . . ?
N13 C23 N15 114.0(5) . . ?
N13 C23 C24 127.8(5) . . ?
N15 C23 C24 118.2(5) . . ?
N16 C24 C23 113.6(5) . . ?
N16 C24 C25 124.5(6) . . ?
C25 C24 C23 121.8(6) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.5(6) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
N16 C28 C27 124.0(6) . . ?
N16 C28 H28A 118.0 . . ?
C27 C28 H28A 118.0 . . ?
N17 C29 H29 119.0 . . ?
N17 C29 C30 122.0(7) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.3(7) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 122.0 . . ?
C30 C31 C32 116.0(8) . . ?
C32 C31 H31 122.0 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
N17 C33 C32 121.9(7) . . ?
N17 C33 C34 112.8(6) . . ?
C32 C33 C34 125.2(7) . . ?
N18 C34 N19 113.5(6) . . ?
N18 C34 C33 128.1(6) . . ?
N19 C34 C33 118.4(6) . . ?
N18 C35 C36 119.5(6) . . ?
N20 C35 N18 114.1(6) . . ?
N20 C35 C36 126.0(6) . . ?
N21 C36 C35 129.9(7) . . ?
N21 C36 N22 110.1(8) . . ?
N21 C36 N22A 108.0(11) . . ?
N22 C36 C35 119.8(8) . . ?
N22A C36 C35 115.6(11) . . ?
N21 C37 C38 115.5(7) . . ?
N23 C37 N21 113.0(10) . . ?
N23 C37 C38 131.2(10) . . ?
N23A C37 N21 114.8(17) . . ?
N23A C37 C38 122.0(16) . . ?
N24 C38 C37 117.4(7) . . ?
N24 C38 C39 122.9(7) . . ?
C39 C38 C37 119.7(8) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 C38 115.9(9) . . ?
C40 C39 H39 122.1 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(8) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.1(8) . . ?
C42 C41 H41 120.9 . . ?
N24 C42 C41 122.4(8) . . ?
N24 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
N25 C43 H43 119.9 . . ?
N25 C43 C44 120.2(8) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.0(8) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(8) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.8 . . ?
C45 C46 C47 118.4(8) . . ?
C47 C46 H46 120.8 . . ?
N25 C47 C46 122.0(7) . . ?
N25 C47 C48 115.7(6) . . ?
C46 C47 C48 122.3(7) . . ?
N26 C48 C47 118.7(6) . . ?
N27 C48 N26 114.7(6) . . ?
N27 C48 C47 126.5(6) . . ?
N26 C49 C50 131.5(6) . . ?
N28 C49 N26 106.0(6) . . ?
N28 C49 C50 122.4(6) . . ?
N29 C50 N30 114.1(5) . . ?
N29 C50 C49 119.9(5) . . ?
N30 C50 C49 125.9(5) . . ?
N29 C51 N31 111.9(6) . . ?
N29 C51 C52 129.1(6) . . ?
N31 C51 C52 119.0(6) . . ?
N32 C52 C51 113.8(6) . . ?
N32 C52 C53 124.1(6) . . ?
C53 C52 C51 122.0(6) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 117.9(7) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.6(7) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(7) . . ?
C56 C55 H55 119.3 . . ?
N32 C56 C55 122.9(7) . . ?
N32 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C36 N22 H22 124.2 . . ?
C36 N22 N23 111.6(12) . . ?
N23 N22 H22 124.2 . . ?
N22 N23 C37 101.4(13) . . ?
C36 N22A H22A 126.3 . . ?
N23A N22A C36 107(2) . . ?
N23A N22A H22A 126.3 . . ?
C37 N23A N22A 104(3) . . ?
Cl6 Fe6 Cl5 109.13(11) . . ?
Cl6 Fe6 Cl8 109.47(12) . . ?
Cl7 Fe6 Cl5 109.61(10) . . ?
Cl7 Fe6 Cl6 110.28(12) . . ?
Cl7 Fe6 Cl8 108.48(14) . . ?
Cl8 Fe6 Cl5 109.85(13) . . ?
Cl10 Fe7 Cl9 110.30(13) . . ?
Cl11 Fe7 Cl9 108.17(12) . . ?
Cl11 Fe7 Cl10 110.07(13) . . ?
Cl11 Fe7 Cl12 111.93(14) . . ?
Cl12 Fe7 Cl9 108.22(12) . . ?
Cl12 Fe7 Cl10 108.14(13) . . ?

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 N4 C7 N2 157.9(5) . . . . ?
Fe1 N4 C7 C8 -18.9(12) . . . . ?
Fe1 N14 N15 Fe5 -19.9(6) . . . . ?
Fe1 N14 N15 C23 166.2(4) . . . . ?
Fe1 N14 C22 N13 -156.1(6) . . . . ?
Fe1 N14 C22 C21 22.6(12) . . . . ?
Fe1 N20 C35 N18 167.6(6) . . . . ?
Fe1 N20 C35 C36 -6.0(13) . . . . ?
Fe1 N30 N31 Fe4 -16.7(6) . . . . ?
Fe1 N30 N31 C51 168.9(4) . . . . ?
Fe1 N30 C50 N29 -161.5(6) . . . . ?
Fe1 N30 C50 C49 14.3(12) . . . . ?
Fe2 N9 C15 C16 175.0(6) . . . . ?
Fe2 N9 C19 C18 -174.4(6) . . . . ?
Fe2 N9 C19 C20 6.1(7) . . . . ?
Fe2 N10 C20 N11 -170.7(5) . . . . ?
Fe2 N10 C20 C19 1.8(8) . . . . ?
Fe2 N10 C21 N12 166.4(5) . . . . ?
Fe2 N10 C21 C22 -8.9(12) . . . . ?
Fe2 N17 C29 C30 171.2(5) . . . . ?
Fe2 N17 C33 C32 -173.2(6) . . . . ?
Fe2 N17 C33 C34 9.1(7) . . . . ?
Fe2 N19 N20 Fe1 29.0(5) . . . . ?
Fe2 N19 N20 C35 -157.9(4) . . . . ?
Fe2 N19 C34 N18 160.1(4) . . . . ?
Fe2 N19 C34 C33 -19.6(7) . . . . ?
Fe3 N1 C1 C2 174.5(5) . . . . ?
Fe3 N1 C5 C4 -176.1(5) . . . . ?
Fe3 N1 C5 C6 5.1(7) . . . . ?
Fe3 N3 N4 Fe1 25.0(6) . . . . ?
Fe3 N3 N4 C7 -167.6(4) . . . . ?
Fe3 N3 C6 N2 168.2(4) . . . . ?
Fe3 N3 C6 C5 -10.1(8) . . . . ?
Fe3 N25 C43 C44 172.4(6) . . . . ?
Fe3 N25 C47 C46 -172.3(6) . . . . ?
Fe3 N25 C47 C48 8.8(8) . . . . ?
Fe3 N26 C48 N27 -171.1(5) . . . . ?
Fe3 N26 C48 C47 5.0(8) . . . . ?
Fe3 N26 C49 N28 166.2(5) . . . . ?
Fe3 N26 C49 C50 -11.2(12) . . . . ?
Fe4 N21 C36 C35 -10.0(14) . . . . ?
Fe4 N21 C36 N22 165.6(8) . . . . ?
Fe4 N21 C36 N22A -159.8(11) . . . . ?
Fe4 N21 C37 C38 9.0(8) . . . . ?
Fe4 N21 C37 N23 -164.9(9) . . . . ?
Fe4 N21 C37 N23A 159.0(14) . . . . ?
Fe4 N24 C38 C37 -11.5(8) . . . . ?
Fe4 N24 C38 C39 169.9(6) . . . . ?
Fe4 N24 C42 C41 -168.2(5) . . . . ?
Fe4 N31 C51 N29 -174.7(4) . . . . ?
Fe4 N31 C51 C52 6.2(8) . . . . ?
Fe5 N5 C8 N6 -167.7(5) . . . . ?
Fe5 N5 C8 C7 5.1(12) . . . . ?
Fe5 N5 C9 N7 172.0(5) . . . . ?
Fe5 N5 C9 C10 2.5(7) . . . . ?
Fe5 N8 C10 C9 -10.7(7) . . . . ?
Fe5 N8 C10 C11 171.8(5) . . . . ?
Fe5 N8 C14 C13 -169.7(5) . . . . ?
Fe5 N15 C23 N13 -174.6(4) . . . . ?
Fe5 N15 C23 C24 4.3(8) . . . . ?
Fe5 N16 C24 C23 -2.5(7) . . . . ?
Fe5 N16 C24 C25 178.6(5) . . . . ?
Fe5 N16 C28 C27 -177.9(6) . . . . ?
Cl1 Fe3 O1 Fe1 -104.35(16) . . . . ?
Cl1 Fe3 O1 Fe2 74.2(2) . . . . ?
Cl2 Fe2 O1 Fe1 -103.35(17) . . . . ?
Cl2 Fe2 O1 Fe3 78.1(2) . . . . ?
Cl3 Fe5 O2 Fe1 103.98(19) . . . . ?
Cl3 Fe5 O2 Fe4 -75.9(3) . . . . ?
Cl4 Fe4 O2 Fe1 105.77(19) . . . . ?
Cl4 Fe4 O2 Fe5 -74.4(3) . . . . ?
N1 Fe3 O1 Fe1 8.2(7) . . . . ?
N1 Fe3 O1 Fe2 -173.3(4) . . . . ?
N1 C1 C2 C3 0.0(13) . . . . ?
N1 C5 C6 N2 -175.9(6) . . . . ?
N1 C5 C6 N3 2.1(8) . . . . ?
N2 C7 C8 N5 174.7(6) . . . . ?
N2 C7 C8 N6 -13.3(10) . . . . ?
N3 Fe3 O1 Fe1 -10.2(2) . . . . ?
N3 Fe3 O1 Fe2 168.3(3) . . . . ?
N3 N4 C7 N2 0.5(7) . . . . ?
N3 N4 C7 C8 -176.4(6) . . . . ?
N4 N3 C6 N2 -0.2(7) . . . . ?
N4 N3 C6 C5 -178.5(5) . . . . ?
N4 C7 C8 N5 -8.7(11) . . . . ?
N4 C7 C8 N6 163.4(6) . . . . ?
N5 Fe5 O2 Fe1 -88.9(2) . . . . ?
N5 Fe5 O2 Fe4 91.3(3) . . . . ?
N5 C9 C10 N8 5.5(9) . . . . ?
N5 C9 C10 C11 -177.0(6) . . . . ?
N6 N7 C9 N5 -0.4(8) . . . . ?
N6 N7 C9 C10 168.4(6) . . . . ?
N7 N6 C8 N5 1.4(7) . . . . ?
N7 N6 C8 C7 -172.4(6) . . . . ?
N7 C9 C10 N8 -162.9(6) . . . . ?
N7 C9 C10 C11 14.7(11) . . . . ?
N8 Fe5 O2 Fe1 -161.9(2) . . . . ?
N8 Fe5 O2 Fe4 18.2(4) . . . . ?
N8 C10 C11 C12 -1.2(10) . . . . ?
N9 Fe2 O1 Fe1 162.91(19) . . . . ?
N9 Fe2 O1 Fe3 -15.6(3) . . . . ?
N9 C15 C16 C17 -1.3(13) . . . . ?
N9 C19 C20 N10 -5.3(9) . . . . ?
N9 C19 C20 N11 166.4(6) . . . . ?
N10 Fe2 O1 Fe1 90.2(2) . . . . ?
N10 Fe2 O1 Fe3 -88.4(3) . . . . ?
N10 C21 C22 N13 -167.1(7) . . . . ?
N10 C21 C22 N14 14.3(12) . . . . ?
N11 N12 C21 N10 -2.3(8) . . . . ?
N11 N12 C21 C22 173.5(6) . . . . ?
N12 N11 C20 N10 1.1(8) . . . . ?
N12 N11 C20 C19 -171.0(6) . . . . ?
N12 C21 C22 N13 18.2(10) . . . . ?
N12 C21 C22 N14 -160.5(6) . . . . ?
N13 C23 C24 N16 178.1(6) . . . . ?
N13 C23 C24 C25 -3.0(11) . . . . ?
N14 N15 C23 N13 -0.2(7) . . . . ?
N14 N15 C23 C24 178.7(6) . . . . ?
N15 Fe5 O2 Fe1 7.0(2) . . . . ?
N15 Fe5 O2 Fe4 -172.8(3) . . . . ?
N15 N14 C22 N13 -1.2(7) . . . . ?
N15 N14 C22 C21 177.4(6) . . . . ?
N15 C23 C24 N16 -0.6(9) . . . . ?
N15 C23 C24 C25 178.3(6) . . . . ?
N16 Fe5 O2 Fe1 -15.6(8) . . . . ?
N16 Fe5 O2 Fe4 164.6(5) . . . . ?
N16 C24 C25 C26 -0.6(11) . . . . ?
N17 Fe2 O1 Fe1 7.9(7) . . . . ?
N17 Fe2 O1 Fe3 -170.6(4) . . . . ?
N17 C29 C30 C31 0.1(12) . . . . ?
N17 C33 C34 N18 -174.7(6) . . . . ?
N17 C33 C34 N19 4.9(8) . . . . ?
N18 C35 C36 N21 -177.3(7) . . . . ?
N18 C35 C36 N22 7.5(12) . . . . ?
N18 C35 C36 N22A -29.3(14) . . . . ?
N19 Fe2 O1 Fe1 -10.6(2) . . . . ?
N19 Fe2 O1 Fe3 170.9(3) . . . . ?
N19 N20 C35 N18 0.3(7) . . . . ?
N19 N20 C35 C36 -173.4(6) . . . . ?
N20 N19 C34 N18 0.1(7) . . . . ?
N20 N19 C34 C33 -179.5(5) . . . . ?
N20 C35 C36 N21 -4.0(13) . . . . ?
N20 C35 C36 N22 -179.1(9) . . . . ?
N20 C35 C36 N22A 144.0(12) . . . . ?
N21 Fe4 O2 Fe1 -86.0(2) . . . . ?
N21 Fe4 O2 Fe5 93.9(3) . . . . ?
N21 C36 N22 N23 10.1(13) . . . . ?
N21 C36 N22A N23A -14.8(18) . . . . ?
N21 C37 C38 N24 2.0(10) . . . . ?
N21 C37 C38 C39 -179.4(7) . . . . ?
N21 C37 N23 N22 -9.4(13) . . . . ?
N21 C37 N23A N22A 12(2) . . . . ?
N24 Fe4 O2 Fe1 -159.2(2) . . . . ?
N24 Fe4 O2 Fe5 20.6(4) . . . . ?
N24 C38 C39 C40 -0.9(12) . . . . ?
N25 Fe3 O1 Fe1 162.9(2) . . . . ?
N25 Fe3 O1 Fe2 -18.6(3) . . . . ?
N25 C43 C44 C45 0.4(13) . . . . ?
N25 C47 C48 N26 -9.4(9) . . . . ?
N25 C47 C48 N27 166.2(7) . . . . ?
N26 Fe3 O1 Fe1 89.6(2) . . . . ?
N26 Fe3 O1 Fe2 -91.9(3) . . . . ?
N26 C49 C50 N29 -165.0(6) . . . . ?
N26 C49 C50 N30 19.4(12) . . . . ?
N27 N28 C49 N26 -3.4(8) . . . . ?
N27 N28 C49 C50 174.3(6) . . . . ?
N28 N27 C48 N26 1.6(8) . . . . ?
N28 N27 C48 C47 -174.1(7) . . . . ?
N28 C49 C50 N29 17.9(10) . . . . ?
N28 C49 C50 N30 -157.7(6) . . . . ?
N29 C51 C52 N32 178.3(7) . . . . ?
N29 C51 C52 C53 -0.2(11) . . . . ?
N30 N31 C51 N29 0.1(7) . . . . ?
N30 N31 C51 C52 -179.0(5) . . . . ?
N31 Fe4 O2 Fe1 8.4(2) . . . . ?
N31 Fe4 O2 Fe5 -171.8(3) . . . . ?
N31 N30 C50 N29 0.6(7) . . . . ?
N31 N30 C50 C49 176.4(6) . . . . ?
N31 C51 C52 N32 -2.8(9) . . . . ?
N31 C51 C52 C53 178.7(6) . . . . ?
N32 C52 C53 C54 -0.4(11) . . . . ?
C1 N1 C5 C4 -0.1(10) . . . . ?
C1 N1 C5 C6 -178.9(5) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
C2 C3 C4 C5 -1.8(12) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
C3 C4 C5 C6 -180.0(6) . . . . ?
C4 C5 C6 N2 5.2(11) . . . . ?
C4 C5 C6 N3 -176.7(6) . . . . ?
C5 N1 C1 C2 -0.6(11) . . . . ?
C6 N2 C7 N4 -0.6(7) . . . . ?
C6 N2 C7 C8 176.4(6) . . . . ?
C6 N3 N4 Fe1 -167.6(4) . . . . ?
C6 N3 N4 C7 -0.2(6) . . . . ?
C7 N2 C6 N3 0.5(7) . . . . ?
C7 N2 C6 C5 178.6(6) . . . . ?
C8 N5 C9 N7 1.2(8) . . . . ?
C8 N5 C9 C10 -168.4(6) . . . . ?
C8 N6 N7 C9 -0.6(7) . . . . ?
C9 N5 C8 N6 -1.5(7) . . . . ?
C9 N5 C8 C7 171.3(7) . . . . ?
C9 C10 C11 C12 -178.5(6) . . . . ?
C10 N8 C14 C13 -1.3(10) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C11 C12 C13 C14 2.4(11) . . . . ?
C12 C13 C14 N8 -1.0(11) . . . . ?
C14 N8 C10 C9 179.9(5) . . . . ?
C14 N8 C10 C11 2.5(10) . . . . ?
C15 N9 C19 C18 -0.3(10) . . . . ?
C15 N9 C19 C20 -179.7(6) . . . . ?
C15 C16 C17 C18 0.0(14) . . . . ?
C16 C17 C18 C19 1.1(14) . . . . ?
C17 C18 C19 N9 -1.0(12) . . . . ?
C17 C18 C19 C20 178.4(8) . . . . ?
C18 C19 C20 N10 175.2(7) . . . . ?
C18 C19 C20 N11 -13.0(12) . . . . ?
C19 N9 C15 C16 1.4(11) . . . . ?
C20 N10 C21 N12 2.7(7) . . . . ?
C20 N10 C21 C22 -172.6(7) . . . . ?
C20 N11 N12 C21 0.8(8) . . . . ?
C21 N10 C20 N11 -2.4(8) . . . . ?
C21 N10 C20 C19 170.1(6) . . . . ?
C22 N13 C23 N15 -0.5(7) . . . . ?
C22 N13 C23 C24 -179.3(7) . . . . ?
C22 N14 N15 Fe5 174.7(4) . . . . ?
C22 N14 N15 C23 0.8(7) . . . . ?
C23 N13 C22 N14 1.1(8) . . . . ?
C23 N13 C22 C21 -177.7(6) . . . . ?
C23 C24 C25 C26 -179.4(7) . . . . ?
C24 N16 C28 C27 -1.8(11) . . . . ?
C24 C25 C26 C27 -0.7(11) . . . . ?
C25 C26 C27 C28 0.7(12) . . . . ?
C26 C27 C28 N16 0.6(13) . . . . ?
C28 N16 C24 C23 -179.3(6) . . . . ?
C28 N16 C24 C25 1.8(10) . . . . ?
C29 N17 C33 C32 0.5(10) . . . . ?
C29 N17 C33 C34 -177.1(5) . . . . ?
C29 C30 C31 C32 1.6(13) . . . . ?
C30 C31 C32 C33 -2.2(13) . . . . ?
C31 C32 C33 N17 1.3(12) . . . . ?
C31 C32 C33 C34 178.6(7) . . . . ?
C32 C33 C34 N18 7.7(12) . . . . ?
C32 C33 C34 N19 -172.7(7) . . . . ?
C33 N17 C29 C30 -1.2(10) . . . . ?
C34 N18 C35 N20 -0.2(8) . . . . ?
C34 N18 C35 C36 173.9(6) . . . . ?
C34 N19 N20 Fe1 -173.3(4) . . . . ?
C34 N19 N20 C35 -0.2(6) . . . . ?
C35 N18 C34 N19 0.1(8) . . . . ?
C35 N18 C34 C33 179.7(6) . . . . ?
C35 C36 N22 N23 -173.9(9) . . . . ?
C35 C36 N22A N23A -169.5(14) . . . . ?
C36 N21 C37 C38 -171.0(6) . . . . ?
C36 N21 C37 N23 15.2(11) . . . . ?
C36 N21 C37 N23A -20.9(16) . . . . ?
C36 N22 N23 C37 -0.2(13) . . . . ?
C36 N22A N23A C37 2(2) . . . . ?
C37 N21 C36 C35 169.9(8) . . . . ?
C37 N21 C36 N22 -14.6(10) . . . . ?
C37 N21 C36 N22A 20.1(12) . . . . ?
C37 C38 C39 C40 -179.4(7) . . . . ?
C38 N24 C42 C41 0.4(10) . . . . ?
C38 C37 N23 N22 177.9(9) . . . . ?
C38 C37 N23A N22A 159.7(12) . . . . ?
C38 C39 C40 C41 1.1(13) . . . . ?
C39 C40 C41 C42 -0.7(13) . . . . ?
C40 C41 C42 N24 -0.1(12) . . . . ?
C42 N24 C38 C37 178.7(6) . . . . ?
C42 N24 C38 C39 0.1(10) . . . . ?
C43 N25 C47 C46 0.4(11) . . . . ?
C43 N25 C47 C48 -178.5(6) . . . . ?
C43 C44 C45 C46 -2.6(15) . . . . ?
C44 C45 C46 C47 3.6(14) . . . . ?
C45 C46 C47 N25 -2.5(13) . . . . ?
C45 C46 C47 C48 176.3(8) . . . . ?
C46 C47 C48 N26 171.7(7) . . . . ?
C46 C47 C48 N27 -12.7(12) . . . . ?
C47 N25 C43 C44 0.6(11) . . . . ?
C48 N26 C49 N28 3.9(7) . . . . ?
C48 N26 C49 C50 -173.5(7) . . . . ?
C48 N27 N28 C49 1.1(8) . . . . ?
C49 N26 C48 N27 -3.6(8) . . . . ?
C49 N26 C48 C47 172.5(6) . . . . ?
C50 N29 C51 N31 0.2(7) . . . . ?
C50 N29 C51 C52 179.2(7) . . . . ?
C50 N30 N31 Fe4 173.9(4) . . . . ?
C50 N30 N31 C51 -0.4(7) . . . . ?
C51 N29 C50 N30 -0.5(7) . . . . ?
C51 N29 C50 C49 -176.6(6) . . . . ?
C51 C52 C53 C54 178.0(7) . . . . ?
C52 N32 C56 C55 -0.9(11) . . . . ?
C52 C53 C54 C55 0.3(12) . . . . ?
C53 C54 C55 C56 -0.5(13) . . . . ?
C54 C55 C56 N32 0.8(13) . . . . ?
C56 N32 C52 C51 -177.8(6) . . . . ?
C56 N32 C52 C53 0.7(10) . . . . ?
N23 C37 C38 N24 174.5(12) . . . . ?
N23 C37 C38 C39 -6.9(16) . . . . ?
N23A C37 C38 N24 -145.7(17) . . . . ?
N23A C37 C38 C39 32.9(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1477.5 165.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_fe50d               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: These low-angle reflections are probably missing due to the beam stop.
;
_vrf_PLAT934_fe50d               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: These are low-angle reflections that seem to be influenced by the
	beamstop. Removing the reflections from the refinement does not 
	noticeably influence the final result.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_fe51d
_database_code_depnum_ccdc_archive 'CCDC 2112793'
loop_
_audit_author_name
_audit_author_address
'Tao Ye'
;GuangXi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H34 Cl5 Fe6 N32 O2, Cl4 Fe'
_chemical_formula_sum            'C56 H34 Cl9 Fe7 N32 O2'
_chemical_formula_weight         1897.15
_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                   17.9866(12)
_cell_length_b                   23.3546(12)
_cell_length_c                   21.3135(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.296(7)
_cell_angle_gamma                90
_cell_volume                     8450.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6267
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.8640
_cell_measurement_theta_min      3.4800
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.1728
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  60.00   1.00   20.00    --   17.77 -99.00 120.00   80
  2  ω    -50.00  50.00   1.00   20.00    --  -19.96  77.00  30.00  100
  3  ω    -93.00  53.00   1.00   20.00    --  -19.96   0.00-150.00  146
  4  ω    -93.00 -22.00   1.00   20.00    --  -19.96 -19.00  30.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368583000
_diffrn_orient_matrix_UB_12      0.0090090000
_diffrn_orient_matrix_UB_13      -0.0018555000
_diffrn_orient_matrix_UB_21      -0.0076552000
_diffrn_orient_matrix_UB_22      0.0283079000
_diffrn_orient_matrix_UB_23      0.0083305000
_diffrn_orient_matrix_UB_31      0.0180750000
_diffrn_orient_matrix_UB_32      -0.0064073000
_diffrn_orient_matrix_UB_33      0.0342051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7185
_reflns_number_total             17260
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.009
_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)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N12(H12), N28(H28), C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12A),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C25(H25), C26(H26),
  C27(H27), C28(H28A), C29(H29), C30(H30), C31(H31), C32(H32), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C53(H53),
  C54(H54), C55(H55), C56(H56)
2.b Fitted hexagon refined as free rotating group:
 C24(C25,C26,C27,C28,N16)
;
_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 0.41135(7) 0.50437(5) 0.73789(6) 0.0411(3) Uani 1 1 d . . . . .
Fe2 Fe 0.22177(7) 0.46545(5) 0.72820(6) 0.0475(3) Uani 1 1 d . . . . .
Fe3 Fe 0.25252(7) 0.59396(5) 0.67346(6) 0.0474(3) Uani 1 1 d . . . . .
Fe4 Fe 0.57265(7) 0.45892(5) 0.69947(6) 0.0433(3) Uani 1 1 d . . . . .
Fe5 Fe 0.60019(7) 0.50748(5) 0.85121(6) 0.0441(3) Uani 1 1 d . . . . .
Fe6 Fe 0.44076(7) 0.24138(5) 0.79183(6) 0.0476(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23964(15) 0.64293(11) 0.76198(12) 0.0717(7) Uani 1 1 d . . . . .
Cl2 Cl 0.16029(14) 0.43284(11) 0.62204(11) 0.0666(7) Uani 1 1 d . . . . .
Cl3 Cl 0.61783(15) 0.41942(11) 0.90264(12) 0.0705(7) Uani 1 1 d . . . . .
Cl4 Cl 0.63274(14) 0.53953(10) 0.67547(11) 0.0594(6) Uani 1 1 d . . . . .
Cl5 Cl 0.43501(19) 0.24880(14) 0.89517(14) 0.0949(10) Uani 1 1 d . . . . .
O1 O 0.2818(3) 0.5233(2) 0.7113(2) 0.0470(14) Uani 1 1 d . . . . .
O2 O 0.5395(3) 0.4871(2) 0.7657(3) 0.0450(14) Uani 1 1 d . . . . .
N1 N 0.2529(4) 0.6807(3) 0.6162(3) 0.0495(18) Uani 1 1 d . . . . .
N2 N 0.4648(4) 0.6778(3) 0.6959(3) 0.0432(17) Uani 1 1 d . . . . .
N3 N 0.3675(4) 0.6180(3) 0.6905(3) 0.0418(16) Uani 1 1 d . . . . .
N4 N 0.4335(4) 0.5943(3) 0.7327(3) 0.0463(17) Uani 1 1 d . . . . .
N5 N 0.6154(4) 0.5892(3) 0.8131(3) 0.0435(17) Uani 1 1 d . . . . .
N6 N 0.6180(4) 0.6719(3) 0.7632(3) 0.0461(17) Uani 1 1 d . . . . .
N7 N 0.6953(4) 0.6565(3) 0.7961(4) 0.0531(19) Uani 1 1 d . . . . .
N8 N 0.7275(4) 0.5153(3) 0.8691(3) 0.0524(19) Uani 1 1 d . . . . .
N9 N 0.1049(4) 0.4944(3) 0.7345(4) 0.056(2) Uani 1 1 d . . . . .
N10 N 0.2454(4) 0.5043(3) 0.8256(3) 0.0483(18) Uani 1 1 d . . . . .
N11 N 0.1990(5) 0.5479(4) 0.8991(5) 0.079(3) Uani 1 1 d . . . . .
N12 N 0.2783(5) 0.5477(4) 0.9201(4) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.306928 0.561183 0.957934 0.092 Uiso 1 1 calc R U . . .
N13 N 0.4371(5) 0.5489(3) 0.9439(4) 0.056(2) Uani 1 1 d . . . . .
N14 N 0.4251(4) 0.5125(3) 0.8431(3) 0.0446(17) Uani 1 1 d . . . . .
N15 N 0.5019(4) 0.5270(3) 0.8753(3) 0.0442(17) Uani 1 1 d . . . . .
N17 N 0.1838(4) 0.3764(3) 0.7664(3) 0.0547(19) Uani 1 1 d . . . . .
N18 N 0.3646(4) 0.3220(3) 0.7502(3) 0.0479(18) Uani 1 1 d . . . . .
N19 N 0.3123(4) 0.4079(3) 0.7458(3) 0.0424(16) Uani 1 1 d . . . . .
N20 N 0.3833(4) 0.4158(3) 0.7358(3) 0.0435(17) Uani 1 1 d . . . . .
N21 N 0.5459(4) 0.3764(3) 0.7250(3) 0.0419(16) Uani 1 1 d . . . . .
N22 N 0.5115(4) 0.2927(3) 0.7571(3) 0.0519(19) Uani 1 1 d . . . . .
N23 N 0.5881(4) 0.2878(3) 0.7598(3) 0.0486(18) Uani 1 1 d . . . . .
N24 N 0.6890(4) 0.4155(3) 0.7372(3) 0.0537(19) Uani 1 1 d . . . . .
N25 N 0.1219(4) 0.5985(3) 0.6211(4) 0.054(2) Uani 1 1 d . . . . .
N26 N 0.2328(4) 0.5532(3) 0.5788(3) 0.0481(18) Uani 1 1 d . . . . .
N27 N 0.1466(5) 0.5254(4) 0.4818(4) 0.069(2) Uani 1 1 d . . . . .
N28 N 0.2188(5) 0.5041(4) 0.4886(3) 0.064(2) Uani 1 1 d . . . . .
H28 H 0.230099 0.483694 0.459461 0.076 Uiso 1 1 calc R U . . .
N29 N 0.3784(4) 0.4723(3) 0.5263(3) 0.0515(19) Uani 1 1 d . . . . .
N30 N 0.3999(4) 0.4999(3) 0.6316(3) 0.0414(16) Uani 1 1 d . . . . .
N31 N 0.4642(4) 0.4720(3) 0.6282(3) 0.0419(17) Uani 1 1 d . . . . .
N32 N 0.5781(5) 0.4194(3) 0.5968(3) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.1918(5) 0.7112(4) 0.5779(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.141228 0.698081 0.572458 0.076 Uiso 1 1 calc R U . . .
C2 C 0.1998(7) 0.7616(4) 0.5458(5) 0.082(3) Uani 1 1 d . . . . .
H2 H 0.155900 0.780920 0.518427 0.098 Uiso 1 1 calc R U . . .
C3 C 0.2739(7) 0.7816(5) 0.5556(5) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.280943 0.815974 0.536176 0.102 Uiso 1 1 calc R U . . .
C4 C 0.3400(6) 0.7506(4) 0.5950(4) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.390952 0.762459 0.599930 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3261(5) 0.7022(3) 0.6257(3) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.3880(5) 0.6672(3) 0.6702(4) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.4898(5) 0.6324(3) 0.7367(4) 0.0365(18) Uani 1 1 d . . . . .
C8 C 0.5726(5) 0.6302(3) 0.7734(4) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.6893(5) 0.6068(3) 0.8233(4) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.7519(5) 0.5664(4) 0.8563(4) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.8325(6) 0.5794(5) 0.8707(5) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.848916 0.615343 0.861633 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8867(7) 0.5358(5) 0.8993(6) 0.089(4) Uani 1 1 d . . . . .
H12A H 0.940106 0.542160 0.907341 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8626(6) 0.4848(5) 0.9153(5) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.898587 0.456542 0.936625 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7830(6) 0.4763(5) 0.8990(4) 0.067(3) Uani 1 1 d . . . . .
H14 H 0.766164 0.440933 0.909244 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0360(6) 0.4879(4) 0.6848(5) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.035485 0.471454 0.644916 0.084 Uiso 1 1 calc R U . . .
C16 C -0.0334(6) 0.5052(5) 0.6925(6) 0.075(3) Uani 1 1 d . . . . .
H16 H -0.080799 0.501937 0.657722 0.090 Uiso 1 1 calc R U . . .
C17 C -0.0313(7) 0.5274(5) 0.7527(7) 0.087(4) Uani 1 1 d . . . . .
H17 H -0.078030 0.539808 0.758040 0.104 Uiso 1 1 calc R U . . .
C18 C 0.0356(6) 0.5319(5) 0.8037(6) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.036294 0.544844 0.845164 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1042(6) 0.5162(4) 0.7920(6) 0.065(3) Uani 1 1 d . . . . .
C20 C 0.1821(6) 0.5212(5) 0.8423(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.3076(5) 0.5247(4) 0.8766(4) 0.051(2) Uani 1 1 d . . . . .
C22 C 0.3891(5) 0.5265(4) 0.8867(4) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.5062(5) 0.5481(4) 0.9332(4) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.5770(3) 0.5694(2) 0.9775(3) 0.051(2) Uani 1 1 d G . . . .
C25 C 0.5852(3) 0.6019(3) 1.0340(3) 0.057(3) Uani 1 1 d G . . . .
H25 H 0.541413 0.610025 1.046373 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6590(4) 0.6225(3) 1.0719(2) 0.081(3) Uani 1 1 d G . . . .
H26 H 0.664436 0.644250 1.109672 0.097 Uiso 1 1 calc R U . . .
C27 C 0.7245(3) 0.6104(3) 1.0533(3) 0.081(3) Uani 1 1 d G . . . .
H27 H 0.773778 0.624103 1.078711 0.097 Uiso 1 1 calc R U . . .
C28 C 0.7163(3) 0.5778(3) 0.9969(3) 0.073(3) Uani 1 1 d G . . . .
H28A H 0.760098 0.569732 0.984452 0.087 Uiso 1 1 calc R U . . .
N16 N 0.6426(3) 0.5573(2) 0.9589(2) 0.055(2) Uani 1 1 d G . . . .
C29 C 0.1181(6) 0.3629(5) 0.7789(5) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.082892 0.391988 0.779079 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1004(8) 0.3084(6) 0.7913(7) 0.114(5) Uani 1 1 d . . . . .
H30 H 0.054976 0.300945 0.801592 0.137 Uiso 1 1 calc R U . . .
C31 C 0.1499(8) 0.2643(7) 0.7887(9) 0.146(6) Uani 1 1 d . . . . .
H31 H 0.138364 0.226730 0.796673 0.176 Uiso 1 1 calc R U . . .
C32 C 0.2173(7) 0.2773(5) 0.7740(6) 0.100(4) Uani 1 1 d . . . . .
H32 H 0.251145 0.248426 0.770173 0.120 Uiso 1 1 calc R U . . .
C33 C 0.2331(5) 0.3337(4) 0.7653(4) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.3054(5) 0.3514(3) 0.7538(4) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.4128(5) 0.3627(3) 0.7393(4) 0.0385(19) Uani 1 1 d . . . . .
C36 C 0.4894(5) 0.3477(4) 0.7375(4) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.6058(5) 0.3379(4) 0.7412(4) 0.046(2) Uani 1 1 d . . . . .
C38 C 0.6835(5) 0.3588(4) 0.7460(4) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.7481(6) 0.3228(5) 0.7624(5) 0.084(3) Uani 1 1 d . . . . .
H39 H 0.742614 0.283752 0.768045 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8202(7) 0.3460(6) 0.7700(7) 0.108(5) Uani 1 1 d . . . . .
H40 H 0.865189 0.323280 0.781488 0.130 Uiso 1 1 calc R U . . .
C41 C 0.8243(6) 0.4049(6) 0.7600(6) 0.091(4) Uani 1 1 d . . . . .
H41 H 0.872892 0.421976 0.765933 0.109 Uiso 1 1 calc R U . . .
C42 C 0.7583(6) 0.4375(5) 0.7419(5) 0.070(3) Uani 1 1 d . . . . .
H42 H 0.761737 0.476056 0.732519 0.084 Uiso 1 1 calc R U . . .
C43 C 0.0696(6) 0.6222(4) 0.6454(5) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.087782 0.637137 0.688242 0.084 Uiso 1 1 calc R U . . .
C44 C -0.0102(6) 0.6259(5) 0.6102(6) 0.081(3) Uani 1 1 d . . . . .
H44 H -0.046264 0.641333 0.628251 0.098 Uiso 1 1 calc R U . . .
C45 C -0.0316(6) 0.6048(6) 0.5466(6) 0.096(4) Uani 1 1 d . . . . .
H45 H -0.084414 0.607028 0.520494 0.115 Uiso 1 1 calc R U . . .
C46 C 0.0190(7) 0.5811(5) 0.5199(6) 0.084(3) Uani 1 1 d . . . . .
H46 H 0.002299 0.566498 0.476871 0.101 Uiso 1 1 calc R U . . .
C47 C 0.0957(5) 0.5796(4) 0.5588(5) 0.055(2) Uani 1 1 d . . . . .
C48 C 0.1566(5) 0.5535(4) 0.5367(5) 0.054(2) Uani 1 1 d . . . . .
C49 C 0.2698(5) 0.5195(4) 0.5473(4) 0.047(2) Uani 1 1 d . . . . .
C50 C 0.3503(5) 0.4982(3) 0.5695(4) 0.048(2) Uani 1 1 d . . . . .
C51 C 0.4510(6) 0.4569(3) 0.5653(4) 0.048(2) Uani 1 1 d . . . . .
C52 C 0.5100(5) 0.4271(4) 0.5464(5) 0.049(2) Uani 1 1 d . . . . .
C53 C 0.4996(6) 0.4089(4) 0.4825(4) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.452196 0.416094 0.448884 0.071 Uiso 1 1 calc R U . . .
C54 C 0.5583(7) 0.3802(5) 0.4679(5) 0.070(3) Uani 1 1 d . . . . .
H54 H 0.551419 0.365848 0.425636 0.084 Uiso 1 1 calc R U . . .
C55 C 0.6277(6) 0.3740(4) 0.5192(5) 0.070(3) Uani 1 1 d . . . . .
H55 H 0.670411 0.357070 0.510935 0.084 Uiso 1 1 calc R U . . .
C56 C 0.6363(6) 0.3922(4) 0.5837(5) 0.062(3) Uani 1 1 d . . . . .
H56 H 0.683329 0.385343 0.617876 0.075 Uiso 1 1 calc R U . . .
Fe7 Fe 0.96285(10) 0.66248(8) 1.03335(10) 0.1022(6) Uani 1 1 d . . . . .
Cl6 Cl 0.9505(2) 0.58539(17) 1.0857(2) 0.1334(14) Uani 1 1 d . . . . .
Cl7 Cl 1.0238(2) 0.72857(16) 1.10435(19) 0.1239(13) Uani 1 1 d . . . . .
Cl8 Cl 1.0310(2) 0.64146(18) 0.96778(19) 0.1284(14) Uani 1 1 d . . . . .
Cl9 Cl 0.8471(3) 0.6938(3) 0.9783(3) 0.214(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.253(5) . ?
Fe1 O2 2.218(5) . ?
Fe1 N4 2.147(7) . ?
Fe1 N14 2.182(6) . ?
Fe1 N20 2.125(7) . ?
Fe1 N30 2.208(6) . ?
Fe2 Cl2 2.295(3) . ?
Fe2 O1 1.837(5) . ?
Fe2 N9 2.255(7) . ?
Fe2 N10 2.176(7) . ?
Fe2 N17 2.412(8) . ?
Fe2 N19 2.049(6) . ?
Fe3 Cl1 2.283(3) . ?
Fe3 O1 1.836(5) . ?
Fe3 N1 2.367(7) . ?
Fe3 N3 2.057(7) . ?
Fe3 N25 2.245(7) . ?
Fe3 N26 2.152(7) . ?
Fe4 Cl4 2.311(2) . ?
Fe4 O2 1.828(5) . ?
Fe4 N21 2.101(6) . ?
Fe4 N24 2.224(7) . ?
Fe4 N31 2.061(7) . ?
Fe4 N32 2.406(7) . ?
Fe5 Cl3 2.303(3) . ?
Fe5 O2 1.850(5) . ?
Fe5 N5 2.128(7) . ?
Fe5 N8 2.202(7) . ?
Fe5 N15 2.048(7) . ?
Fe6 Cl5 2.245(3) . ?
Fe6 N2 2.206(7) 2_646 ?
Fe6 N6 2.076(7) 2_646 ?
Fe6 N18 2.324(7) . ?
Fe6 N22 2.055(7) . ?
N1 C1 1.337(10) . ?
N1 C5 1.361(10) . ?
N2 C6 1.330(9) . ?
N2 C7 1.351(9) . ?
N3 N4 1.349(8) . ?
N3 C6 1.322(9) . ?
N4 C7 1.329(9) . ?
N5 C8 1.339(9) . ?
N5 C9 1.338(9) . ?
N6 N7 1.382(8) . ?
N6 C8 1.333(10) . ?
N7 C9 1.319(10) . ?
N8 C10 1.329(11) . ?
N8 C14 1.347(11) . ?
N9 C15 1.345(11) . ?
N9 C19 1.330(11) . ?
N10 C20 1.359(11) . ?
N10 C21 1.361(10) . ?
N11 N12 1.346(10) . ?
N11 C20 1.305(11) . ?
N12 H12 0.8600 . ?
N12 C21 1.324(11) . ?
N13 C22 1.345(10) . ?
N13 C23 1.336(11) . ?
N14 N15 1.366(8) . ?
N14 C22 1.338(10) . ?
N15 C23 1.307(10) . ?
N17 C29 1.331(11) . ?
N17 C33 1.340(11) . ?
N18 C34 1.291(10) . ?
N18 C35 1.356(9) . ?
N19 N20 1.374(8) . ?
N19 C34 1.341(9) . ?
N20 C35 1.342(9) . ?
N21 C36 1.316(10) . ?
N21 C37 1.356(10) . ?
N22 N23 1.365(8) . ?
N22 C36 1.369(10) . ?
N23 C37 1.308(10) . ?
N24 C38 1.346(11) . ?
N24 C42 1.320(11) . ?
N25 C43 1.336(11) . ?
N25 C47 1.328(10) . ?
N26 C48 1.368(10) . ?
N26 C49 1.344(10) . ?
N27 N28 1.353(10) . ?
N27 C48 1.301(11) . ?
N28 H28 0.8600 . ?
N28 C49 1.333(10) . ?
N29 C50 1.334(10) . ?
N29 C51 1.345(10) . ?
N30 N31 1.350(8) . ?
N30 C50 1.330(10) . ?
N31 C51 1.328(9) . ?
N32 C52 1.348(10) . ?
N32 C56 1.331(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(11) . ?
C5 C6 1.453(10) . ?
C7 C8 1.436(11) . ?
C9 C10 1.460(11) . ?
C10 C11 1.412(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(14) . ?
C12 H12A 0.9300 . ?
C12 C13 1.350(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.373(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.333(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(12) . ?
C19 C20 1.461(14) . ?
C21 C22 1.409(11) . ?
C23 C24 1.402(9) . ?
C24 C25 1.3900 . ?
C24 N16 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28A 0.9300 . ?
C28 N16 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.360(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(13) . ?
C33 C34 1.462(12) . ?
C35 C36 1.436(11) . ?
C37 C38 1.451(11) . ?
C38 C39 1.382(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.363(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.354(13) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.385(12) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.343(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.355(12) . ?
C47 C48 1.462(12) . ?
C49 C50 1.455(12) . ?
C51 C52 1.435(11) . ?
C52 C53 1.380(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.369(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(12) . ?
C56 H56 0.9300 . ?
Fe7 Cl6 2.168(4) . ?
Fe7 Cl7 2.186(4) . ?
Fe7 Cl8 2.198(4) . ?
Fe7 Cl9 2.152(5) . ?

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 O1 178.8(2) . . ?
N4 Fe1 O1 89.4(2) . . ?
N4 Fe1 O2 89.8(2) . . ?
N4 Fe1 N14 90.4(2) . . ?
N4 Fe1 N30 87.2(2) . . ?
N14 Fe1 O1 89.9(2) . . ?
N14 Fe1 O2 89.2(2) . . ?
N14 Fe1 N30 177.5(2) . . ?
N20 Fe1 O1 88.1(2) . . ?
N20 Fe1 O2 92.7(2) . . ?
N20 Fe1 N4 175.8(2) . . ?
N20 Fe1 N14 93.0(2) . . ?
N20 Fe1 N30 89.5(2) . . ?
N30 Fe1 O1 90.7(2) . . ?
N30 Fe1 O2 90.1(2) . . ?
Cl2 Fe2 N17 87.05(18) . . ?
O1 Fe2 Cl2 100.00(17) . . ?
O1 Fe2 N9 114.3(2) . . ?
O1 Fe2 N10 86.4(2) . . ?
O1 Fe2 N17 161.8(3) . . ?
O1 Fe2 N19 92.0(2) . . ?
N9 Fe2 Cl2 90.2(2) . . ?
N9 Fe2 N17 82.2(3) . . ?
N10 Fe2 Cl2 163.3(2) . . ?
N10 Fe2 N9 73.2(3) . . ?
N10 Fe2 N17 91.5(2) . . ?
N19 Fe2 Cl2 93.31(19) . . ?
N19 Fe2 N9 152.5(3) . . ?
N19 Fe2 N10 101.9(3) . . ?
N19 Fe2 N17 70.7(3) . . ?
Cl1 Fe3 N1 90.87(18) . . ?
O1 Fe3 Cl1 100.37(18) . . ?
O1 Fe3 N1 161.3(2) . . ?
O1 Fe3 N3 92.4(3) . . ?
O1 Fe3 N25 111.2(3) . . ?
O1 Fe3 N26 87.1(2) . . ?
N3 Fe3 Cl1 95.09(19) . . ?
N3 Fe3 N1 71.5(3) . . ?
N3 Fe3 N25 154.3(3) . . ?
N3 Fe3 N26 97.5(3) . . ?
N25 Fe3 Cl1 90.7(2) . . ?
N25 Fe3 N1 83.4(3) . . ?
N26 Fe3 Cl1 165.1(2) . . ?
N26 Fe3 N1 85.6(2) . . ?
N26 Fe3 N25 74.5(3) . . ?
Cl4 Fe4 N32 87.08(19) . . ?
O2 Fe4 Cl4 99.98(17) . . ?
O2 Fe4 N21 88.3(2) . . ?
O2 Fe4 N24 113.2(2) . . ?
O2 Fe4 N31 92.6(2) . . ?
O2 Fe4 N32 164.2(3) . . ?
N21 Fe4 Cl4 165.6(2) . . ?
N21 Fe4 N24 75.9(3) . . ?
N21 Fe4 N32 88.0(3) . . ?
N24 Fe4 Cl4 89.9(2) . . ?
N24 Fe4 N32 80.7(3) . . ?
N31 Fe4 Cl4 96.53(19) . . ?
N31 Fe4 N21 94.9(3) . . ?
N31 Fe4 N24 152.0(3) . . ?
N31 Fe4 N32 72.5(3) . . ?
O2 Fe5 Cl3 100.54(18) . . ?
O2 Fe5 N5 87.9(2) . . ?
O2 Fe5 N8 115.7(2) . . ?
O2 Fe5 N15 91.5(2) . . ?
N5 Fe5 Cl3 165.6(2) . . ?
N5 Fe5 N8 74.6(3) . . ?
N8 Fe5 Cl3 91.2(2) . . ?
N15 Fe5 Cl3 94.3(2) . . ?
N15 Fe5 N5 97.3(3) . . ?
N15 Fe5 N8 150.8(3) . . ?
Cl5 Fe6 N18 95.74(19) . . ?
N2 Fe6 Cl5 102.65(19) 2_646 . ?
N2 Fe6 N18 157.5(2) 2_646 . ?
N6 Fe6 Cl5 115.8(2) 2_646 . ?
N6 Fe6 N2 76.6(3) 2_646 2_646 ?
N6 Fe6 N18 107.0(3) 2_646 . ?
N22 Fe6 Cl5 122.9(2) . . ?
N22 Fe6 N2 83.7(3) . 2_646 ?
N22 Fe6 N6 120.8(3) . 2_646 ?
N22 Fe6 N18 75.4(2) . . ?
Fe2 O1 Fe1 115.6(3) . . ?
Fe3 O1 Fe1 114.2(3) . . ?
Fe3 O1 Fe2 130.2(3) . . ?
Fe4 O2 Fe1 115.7(3) . . ?
Fe4 O2 Fe5 128.0(3) . . ?
Fe5 O2 Fe1 116.1(3) . . ?
C1 N1 Fe3 129.0(6) . . ?
C1 N1 C5 117.0(8) . . ?
C5 N1 Fe3 114.0(5) . . ?
C6 N2 Fe6 146.0(5) . 2_656 ?
C6 N2 C7 101.4(7) . . ?
C7 N2 Fe6 111.9(5) . 2_656 ?
N4 N3 Fe3 128.1(5) . . ?
C6 N3 Fe3 123.5(6) . . ?
C6 N3 N4 107.3(7) . . ?
N3 N4 Fe1 107.3(5) . . ?
C7 N4 Fe1 143.4(5) . . ?
C7 N4 N3 104.5(6) . . ?
C8 N5 Fe5 139.7(6) . . ?
C9 N5 Fe5 117.3(5) . . ?
C9 N5 C8 102.5(7) . . ?
N7 N6 Fe6 136.7(5) . 2_656 ?
C8 N6 Fe6 116.0(5) . 2_656 ?
C8 N6 N7 107.2(6) . . ?
C9 N7 N6 103.6(7) . . ?
C10 N8 Fe5 115.7(6) . . ?
C10 N8 C14 117.5(8) . . ?
C14 N8 Fe5 126.3(7) . . ?
C15 N9 Fe2 123.6(7) . . ?
C19 N9 Fe2 117.5(6) . . ?
C19 N9 C15 118.8(9) . . ?
C20 N10 Fe2 117.0(6) . . ?
C20 N10 C21 103.3(8) . . ?
C21 N10 Fe2 139.2(6) . . ?
C20 N11 N12 101.8(8) . . ?
N11 N12 H12 123.5 . . ?
C21 N12 N11 113.0(8) . . ?
C21 N12 H12 123.5 . . ?
C23 N13 C22 101.3(7) . . ?
N15 N14 Fe1 106.8(4) . . ?
C22 N14 Fe1 145.0(6) . . ?
C22 N14 N15 103.5(6) . . ?
N14 N15 Fe5 129.2(5) . . ?
C23 N15 Fe5 122.3(6) . . ?
C23 N15 N14 107.5(7) . . ?
C29 N17 Fe2 129.8(7) . . ?
C29 N17 C33 117.5(9) . . ?
C33 N17 Fe2 111.9(6) . . ?
C34 N18 Fe6 143.3(6) . . ?
C34 N18 C35 102.9(6) . . ?
C35 N18 Fe6 107.7(5) . . ?
N20 N19 Fe2 127.3(5) . . ?
C34 N19 Fe2 124.6(6) . . ?
C34 N19 N20 106.4(7) . . ?
N19 N20 Fe1 110.8(5) . . ?
C35 N20 Fe1 144.3(6) . . ?
C35 N20 N19 103.7(6) . . ?
C36 N21 Fe4 141.0(6) . . ?
C36 N21 C37 102.3(6) . . ?
C37 N21 Fe4 116.3(5) . . ?
N23 N22 Fe6 132.3(5) . . ?
N23 N22 C36 106.1(7) . . ?
C36 N22 Fe6 120.4(6) . . ?
C37 N23 N22 104.8(7) . . ?
C38 N24 Fe4 113.3(6) . . ?
C42 N24 Fe4 127.0(7) . . ?
C42 N24 C38 118.9(9) . . ?
C43 N25 Fe3 125.6(7) . . ?
C47 N25 Fe3 116.7(6) . . ?
C47 N25 C43 117.5(8) . . ?
C48 N26 Fe3 115.6(6) . . ?
C49 N26 Fe3 140.5(6) . . ?
C49 N26 C48 103.3(7) . . ?
C48 N27 N28 104.2(7) . . ?
N27 N28 H28 125.0 . . ?
C49 N28 N27 109.9(8) . . ?
C49 N28 H28 125.0 . . ?
C50 N29 C51 101.8(7) . . ?
N31 N30 Fe1 106.7(5) . . ?
C50 N30 Fe1 145.8(6) . . ?
C50 N30 N31 103.7(6) . . ?
N30 N31 Fe4 130.6(5) . . ?
C51 N31 Fe4 121.0(6) . . ?
C51 N31 N30 108.2(7) . . ?
C52 N32 Fe4 112.0(6) . . ?
C56 N32 Fe4 130.2(6) . . ?
C56 N32 C52 117.8(8) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(9) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(10) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.3(9) . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 123.6(8) . . ?
N1 C5 C6 112.5(7) . . ?
C4 C5 C6 123.8(8) . . ?
N2 C6 C5 129.1(7) . . ?
N3 C6 N2 113.0(7) . . ?
N3 C6 C5 117.9(7) . . ?
N2 C7 C8 116.3(7) . . ?
N4 C7 N2 113.6(7) . . ?
N4 C7 C8 129.9(7) . . ?
N5 C8 C7 130.2(8) . . ?
N6 C8 N5 111.7(7) . . ?
N6 C8 C7 117.8(7) . . ?
N5 C9 C10 116.6(7) . . ?
N7 C9 N5 114.8(7) . . ?
N7 C9 C10 128.2(8) . . ?
N8 C10 C9 115.1(8) . . ?
N8 C10 C11 122.3(9) . . ?
C11 C10 C9 122.6(9) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 117.0(10) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 C11 121.1(11) . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.3(10) . . ?
C14 C13 H13 121.3 . . ?
N8 C14 C13 124.8(10) . . ?
N8 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
N9 C15 H15 119.7 . . ?
N9 C15 C16 120.6(10) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(10) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(10) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.7(10) . . ?
C19 C18 H18 121.6 . . ?
N9 C19 C18 123.1(10) . . ?
N9 C19 C20 114.1(9) . . ?
C18 C19 C20 122.7(10) . . ?
N10 C20 C19 117.9(9) . . ?
N11 C20 N10 115.0(9) . . ?
N11 C20 C19 126.4(10) . . ?
N10 C21 C22 132.2(8) . . ?
N12 C21 N10 106.7(8) . . ?
N12 C21 C22 121.0(9) . . ?
N13 C22 C21 118.4(8) . . ?
N14 C22 N13 114.2(8) . . ?
N14 C22 C21 127.1(8) . . ?
N13 C23 C24 124.7(8) . . ?
N15 C23 N13 113.5(8) . . ?
N15 C23 C24 121.8(8) . . ?
C25 C24 C23 126.2(5) . . ?
C25 C24 N16 120.0 . . ?
N16 C24 C23 113.8(5) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 N16 120.0 . . ?
N16 C28 H28A 120.0 . . ?
C28 N16 C24 120.0 . . ?
N17 C29 H29 118.6 . . ?
N17 C29 C30 122.8(11) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(11) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.2(13) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(12) . . ?
C33 C32 H32 120.7 . . ?
N17 C33 C32 123.0(9) . . ?
N17 C33 C34 115.0(9) . . ?
C32 C33 C34 122.0(10) . . ?
N18 C34 N19 113.8(7) . . ?
N18 C34 C33 131.1(8) . . ?
N19 C34 C33 115.1(8) . . ?
N18 C35 C36 120.4(7) . . ?
N20 C35 N18 113.3(7) . . ?
N20 C35 C36 126.1(8) . . ?
N21 C36 N22 112.0(7) . . ?
N21 C36 C35 133.9(8) . . ?
N22 C36 C35 113.9(8) . . ?
N21 C37 C38 117.5(8) . . ?
N23 C37 N21 114.7(7) . . ?
N23 C37 C38 127.0(8) . . ?
N24 C38 C37 115.7(8) . . ?
N24 C38 C39 122.6(9) . . ?
C39 C38 C37 121.6(9) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(11) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 121.0 . . ?
C39 C40 C41 117.9(11) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(11) . . ?
C42 C41 H41 119.7 . . ?
N24 C42 C41 121.3(10) . . ?
N24 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
N25 C43 H43 118.2 . . ?
N25 C43 C44 123.5(10) . . ?
C44 C43 H43 118.2 . . ?
C43 C44 H44 122.7 . . ?
C45 C44 C43 114.6(10) . . ?
C45 C44 H44 122.7 . . ?
C44 C45 H45 118.0 . . ?
C46 C45 C44 123.9(11) . . ?
C46 C45 H45 118.0 . . ?
C45 C46 H46 121.7 . . ?
C45 C46 C47 116.5(11) . . ?
C47 C46 H46 121.7 . . ?
N25 C47 C46 123.9(10) . . ?
N25 C47 C48 113.8(8) . . ?
C46 C47 C48 122.2(9) . . ?
N26 C48 C47 119.1(8) . . ?
N27 C48 N26 113.5(8) . . ?
N27 C48 C47 127.2(9) . . ?
N26 C49 C50 129.9(8) . . ?
N28 C49 N26 109.0(8) . . ?
N28 C49 C50 121.0(8) . . ?
N29 C50 C49 119.6(8) . . ?
N30 C50 N29 114.7(8) . . ?
N30 C50 C49 125.6(8) . . ?
N29 C51 C52 127.8(8) . . ?
N31 C51 N29 111.5(8) . . ?
N31 C51 C52 120.7(8) . . ?
N32 C52 C51 113.7(8) . . ?
N32 C52 C53 122.5(8) . . ?
C53 C52 C51 123.8(9) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(9) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 122.0 . . ?
C55 C54 C53 116.0(9) . . ?
C55 C54 H54 122.0 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.9(9) . . ?
C56 C55 H55 119.1 . . ?
N32 C56 C55 120.9(9) . . ?
N32 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
Cl6 Fe7 Cl7 110.08(18) . . ?
Cl6 Fe7 Cl8 108.40(18) . . ?
Cl7 Fe7 Cl8 109.91(16) . . ?
Cl9 Fe7 Cl6 108.5(2) . . ?
Cl9 Fe7 Cl7 108.1(2) . . ?
Cl9 Fe7 Cl8 111.8(2) . . ?

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 N4 C7 N2 145.6(7) . . . . ?
Fe1 N4 C7 C8 -28.9(14) . . . . ?
Fe1 N14 N15 Fe5 -29.4(7) . . . . ?
Fe1 N14 N15 C23 161.9(5) . . . . ?
Fe1 N14 C22 N13 -149.3(7) . . . . ?
Fe1 N14 C22 C21 25.0(17) . . . . ?
Fe1 N20 C35 N18 165.0(6) . . . . ?
Fe1 N20 C35 C36 -10.2(15) . . . . ?
Fe1 N30 N31 Fe4 -20.5(7) . . . . ?
Fe1 N30 N31 C51 165.9(5) . . . . ?
Fe1 N30 C50 N29 -153.3(7) . . . . ?
Fe1 N30 C50 C49 23.8(15) . . . . ?
Fe2 N9 C15 C16 178.3(8) . . . . ?
Fe2 N9 C19 C18 -175.4(8) . . . . ?
Fe2 N9 C19 C20 3.6(10) . . . . ?
Fe2 N10 C20 N11 -175.4(7) . . . . ?
Fe2 N10 C20 C19 -4.7(11) . . . . ?
Fe2 N10 C21 N12 174.6(7) . . . . ?
Fe2 N10 C21 C22 -2.5(17) . . . . ?
Fe2 N17 C29 C30 170.5(9) . . . . ?
Fe2 N17 C33 C32 -168.9(9) . . . . ?
Fe2 N17 C33 C34 10.9(9) . . . . ?
Fe2 N19 N20 Fe1 23.9(7) . . . . ?
Fe2 N19 N20 C35 -165.8(5) . . . . ?
Fe2 N19 C34 N18 166.0(5) . . . . ?
Fe2 N19 C34 C33 -14.2(10) . . . . ?
Fe3 N1 C1 C2 -178.8(7) . . . . ?
Fe3 N1 C5 C4 177.0(7) . . . . ?
Fe3 N1 C5 C6 -1.0(8) . . . . ?
Fe3 N3 N4 Fe1 32.3(7) . . . . ?
Fe3 N3 N4 C7 -166.0(5) . . . . ?
Fe3 N3 C6 N2 169.5(5) . . . . ?
Fe3 N3 C6 C5 -9.0(10) . . . . ?
Fe3 N25 C43 C44 177.6(8) . . . . ?
Fe3 N25 C47 C46 -177.8(8) . . . . ?
Fe3 N25 C47 C48 5.7(10) . . . . ?
Fe3 N26 C48 N27 -176.0(6) . . . . ?
Fe3 N26 C48 C47 -1.1(10) . . . . ?
Fe3 N26 C49 N28 173.0(6) . . . . ?
Fe3 N26 C49 C50 -4.3(15) . . . . ?
Fe4 N21 C36 N22 -175.1(6) . . . . ?
Fe4 N21 C36 C35 -0.2(16) . . . . ?
Fe4 N21 C37 N23 177.0(6) . . . . ?
Fe4 N21 C37 C38 6.2(9) . . . . ?
Fe4 N24 C38 C37 -10.5(9) . . . . ?
Fe4 N24 C38 C39 173.0(7) . . . . ?
Fe4 N24 C42 C41 -173.9(8) . . . . ?
Fe4 N31 C51 N29 -176.2(5) . . . . ?
Fe4 N31 C51 C52 4.8(10) . . . . ?
Fe4 N32 C52 C51 0.2(9) . . . . ?
Fe4 N32 C52 C53 178.9(7) . . . . ?
Fe4 N32 C56 C55 -178.1(7) . . . . ?
Fe5 N5 C8 N6 -174.6(6) . . . . ?
Fe5 N5 C8 C7 -1.6(14) . . . . ?
Fe5 N5 C9 N7 177.0(5) . . . . ?
Fe5 N5 C9 C10 3.5(9) . . . . ?
Fe5 N8 C10 C9 -8.6(9) . . . . ?
Fe5 N8 C10 C11 174.5(7) . . . . ?
Fe5 N8 C14 C13 -173.1(7) . . . . ?
Fe5 N15 C23 N13 -169.2(6) . . . . ?
Fe5 N15 C23 C24 13.1(11) . . . . ?
Fe6 N2 C6 N3 -171.2(6) 2_656 . . . ?
Fe6 N2 C6 C5 7.1(15) 2_656 . . . ?
Fe6 N2 C7 N4 177.4(5) 2_656 . . . ?
Fe6 N2 C7 C8 -7.3(8) 2_656 . . . ?
Fe6 N6 N7 C9 177.1(6) 2_656 . . . ?
Fe6 N6 C8 N5 -175.7(5) 2_656 . . . ?
Fe6 N6 C8 C7 10.4(9) 2_656 . . . ?
Fe6 N18 C34 N19 146.2(7) . . . . ?
Fe6 N18 C34 C33 -33.6(16) . . . . ?
Fe6 N18 C35 N20 -159.9(5) . . . . ?
Fe6 N18 C35 C36 15.6(9) . . . . ?
Fe6 N22 N23 C37 -168.1(6) . . . . ?
Fe6 N22 C36 N21 171.8(5) . . . . ?
Fe6 N22 C36 C35 -4.1(10) . . . . ?
Cl1 Fe3 O1 Fe1 -102.6(2) . . . . ?
Cl1 Fe3 O1 Fe2 79.5(4) . . . . ?
Cl2 Fe2 O1 Fe1 -105.0(2) . . . . ?
Cl2 Fe2 O1 Fe3 72.9(4) . . . . ?
Cl3 Fe5 O2 Fe1 101.5(2) . . . . ?
Cl3 Fe5 O2 Fe4 -82.9(3) . . . . ?
Cl4 Fe4 O2 Fe1 105.6(2) . . . . ?
Cl4 Fe4 O2 Fe5 -70.0(3) . . . . ?
N1 Fe3 O1 Fe1 23.4(8) . . . . ?
N1 Fe3 O1 Fe2 -154.5(6) . . . . ?
N1 C1 C2 C3 -2.0(17) . . . . ?
N1 C5 C6 N2 -172.3(7) . . . . ?
N1 C5 C6 N3 6.0(10) . . . . ?
N2 C7 C8 N5 -174.2(8) . . . . ?
N2 C7 C8 N6 -1.5(10) . . . . ?
N3 Fe3 O1 Fe1 -7.0(3) . . . . ?
N3 Fe3 O1 Fe2 175.2(4) . . . . ?
N3 N4 C7 N2 -4.2(9) . . . . ?
N3 N4 C7 C8 -178.7(7) . . . . ?
N4 N3 C6 N2 0.8(9) . . . . ?
N4 N3 C6 C5 -177.7(6) . . . . ?
N4 C7 C8 N5 0.2(14) . . . . ?
N4 C7 C8 N6 172.9(7) . . . . ?
N5 Fe5 O2 Fe1 -90.3(3) . . . . ?
N5 Fe5 O2 Fe4 85.3(4) . . . . ?
N5 C9 C10 N8 3.6(11) . . . . ?
N5 C9 C10 C11 -179.5(8) . . . . ?
N6 N7 C9 N5 -2.0(9) . . . . ?
N6 N7 C9 C10 170.6(8) . . . . ?
N7 N6 C8 N5 2.3(9) . . . . ?
N7 N6 C8 C7 -171.7(6) . . . . ?
N7 C9 C10 N8 -168.9(8) . . . . ?
N7 C9 C10 C11 8.0(14) . . . . ?
N8 Fe5 O2 Fe1 -162.0(3) . . . . ?
N8 Fe5 O2 Fe4 13.5(5) . . . . ?
N8 C10 C11 C12 0.1(14) . . . . ?
N9 Fe2 O1 Fe1 160.3(3) . . . . ?
N9 Fe2 O1 Fe3 -21.9(5) . . . . ?
N9 C15 C16 C17 -2.3(17) . . . . ?
N9 C19 C20 N10 0.6(13) . . . . ?
N9 C19 C20 N11 170.2(10) . . . . ?
N10 Fe2 O1 Fe1 90.6(3) . . . . ?
N10 Fe2 O1 Fe3 -91.6(4) . . . . ?
N10 C21 C22 N13 -178.8(9) . . . . ?
N10 C21 C22 N14 7.0(17) . . . . ?
N11 N12 C21 N10 -4.7(12) . . . . ?
N11 N12 C21 C22 172.8(9) . . . . ?
N12 N11 C20 N10 -0.3(12) . . . . ?
N12 N11 C20 C19 -170.2(10) . . . . ?
N12 C21 C22 N13 4.4(14) . . . . ?
N12 C21 C22 N14 -169.7(9) . . . . ?
N13 C23 C24 C25 -10.3(11) . . . . ?
N13 C23 C24 N16 172.5(7) . . . . ?
N14 N15 C23 N13 0.5(10) . . . . ?
N14 N15 C23 C24 -177.3(7) . . . . ?
N15 Fe5 O2 Fe1 6.9(3) . . . . ?
N15 Fe5 O2 Fe4 -177.5(4) . . . . ?
N15 N14 C22 N13 0.2(10) . . . . ?
N15 N14 C22 C21 174.5(9) . . . . ?
N15 C23 C24 C25 167.2(6) . . . . ?
N15 C23 C24 N16 -10.1(10) . . . . ?
N17 Fe2 O1 Fe1 6.7(9) . . . . ?
N17 Fe2 O1 Fe3 -175.5(6) . . . . ?
N17 C29 C30 C31 -3(2) . . . . ?
N17 C33 C34 N18 179.6(8) . . . . ?
N17 C33 C34 N19 -0.2(11) . . . . ?
N18 C35 C36 N21 176.0(8) . . . . ?
N18 C35 C36 N22 -9.2(11) . . . . ?
N19 Fe2 O1 Fe1 -11.2(3) . . . . ?
N19 Fe2 O1 Fe3 166.6(4) . . . . ?
N19 N20 C35 N18 0.6(9) . . . . ?
N19 N20 C35 C36 -174.6(7) . . . . ?
N20 N19 C34 N18 0.1(10) . . . . ?
N20 N19 C34 C33 180.0(6) . . . . ?
N20 C35 C36 N21 -9.1(15) . . . . ?
N20 C35 C36 N22 165.7(7) . . . . ?
N21 Fe4 O2 Fe1 -86.3(3) . . . . ?
N21 Fe4 O2 Fe5 98.1(4) . . . . ?
N21 C37 C38 N24 3.3(11) . . . . ?
N21 C37 C38 C39 179.9(8) . . . . ?
N22 N23 C37 N21 -1.1(10) . . . . ?
N22 N23 C37 C38 168.7(8) . . . . ?
N23 N22 C36 N21 2.8(9) . . . . ?
N23 N22 C36 C35 -173.2(7) . . . . ?
N23 C37 C38 N24 -166.1(8) . . . . ?
N23 C37 C38 C39 10.4(14) . . . . ?
N24 Fe4 O2 Fe1 -160.2(3) . . . . ?
N24 Fe4 O2 Fe5 24.2(4) . . . . ?
N24 C38 C39 C40 0.2(16) . . . . ?
N25 Fe3 O1 Fe1 162.6(3) . . . . ?
N25 Fe3 O1 Fe2 -15.3(5) . . . . ?
N25 C43 C44 C45 -2.3(17) . . . . ?
N25 C47 C48 N26 -3.2(12) . . . . ?
N25 C47 C48 N27 171.0(9) . . . . ?
N26 Fe3 O1 Fe1 90.4(3) . . . . ?
N26 Fe3 O1 Fe2 -87.5(4) . . . . ?
N26 C49 C50 N29 -169.8(8) . . . . ?
N26 C49 C50 N30 13.3(14) . . . . ?
N27 N28 C49 N26 -2.7(10) . . . . ?
N27 N28 C49 C50 174.9(8) . . . . ?
N28 N27 C48 N26 2.0(11) . . . . ?
N28 N27 C48 C47 -172.5(9) . . . . ?
N28 C49 C50 N29 13.2(12) . . . . ?
N28 C49 C50 N30 -163.8(8) . . . . ?
N29 C51 C52 N32 178.2(8) . . . . ?
N29 C51 C52 C53 -0.5(14) . . . . ?
N30 N31 C51 N29 -1.9(9) . . . . ?
N30 N31 C51 C52 179.2(7) . . . . ?
N31 Fe4 O2 Fe1 8.5(3) . . . . ?
N31 Fe4 O2 Fe5 -167.1(4) . . . . ?
N31 N30 C50 N29 -1.1(9) . . . . ?
N31 N30 C50 C49 176.0(8) . . . . ?
N31 C51 C52 N32 -3.1(11) . . . . ?
N31 C51 C52 C53 178.3(8) . . . . ?
N32 Fe4 O2 Fe1 -10.1(11) . . . . ?
N32 Fe4 O2 Fe5 174.3(7) . . . . ?
N32 C52 C53 C54 1.9(14) . . . . ?
C1 N1 C5 C4 -4.3(12) . . . . ?
C1 N1 C5 C6 177.6(7) . . . . ?
C1 C2 C3 C4 2.6(17) . . . . ?
C2 C3 C4 C5 -4.0(16) . . . . ?
C3 C4 C5 N1 5.0(13) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
C4 C5 C6 N2 9.6(13) . . . . ?
C4 C5 C6 N3 -172.1(8) . . . . ?
C5 N1 C1 C2 2.8(14) . . . . ?
C6 N2 C7 N4 4.5(9) . . . . ?
C6 N2 C7 C8 179.8(6) . . . . ?
C6 N3 N4 Fe1 -159.7(5) . . . . ?
C6 N3 N4 C7 2.0(8) . . . . ?
C7 N2 C6 N3 -3.1(9) . . . . ?
C7 N2 C6 C5 175.2(8) . . . . ?
C8 N5 C9 N7 3.3(9) . . . . ?
C8 N5 C9 C10 -170.2(7) . . . . ?
C8 N6 N7 C9 -0.2(8) . . . . ?
C9 N5 C8 N6 -3.3(9) . . . . ?
C9 N5 C8 C7 169.7(8) . . . . ?
C9 C10 C11 C12 -176.6(9) . . . . ?
C10 N8 C14 C13 -2.0(14) . . . . ?
C10 C11 C12 C13 -3.3(16) . . . . ?
C11 C12 C13 C14 3.7(17) . . . . ?
C12 C13 C14 N8 -1.1(16) . . . . ?
C14 N8 C10 C9 179.4(7) . . . . ?
C14 N8 C10 C11 2.4(13) . . . . ?
C15 N9 C19 C18 0.8(14) . . . . ?
C15 N9 C19 C20 179.9(8) . . . . ?
C15 C16 C17 C18 -1.0(19) . . . . ?
C16 C17 C18 C19 3.9(18) . . . . ?
C17 C18 C19 N9 -3.9(17) . . . . ?
C17 C18 C19 C20 177.1(10) . . . . ?
C18 C19 C20 N10 179.7(10) . . . . ?
C18 C19 C20 N11 -10.8(17) . . . . ?
C19 N9 C15 C16 2.3(14) . . . . ?
C20 N10 C21 N12 4.0(10) . . . . ?
C20 N10 C21 C22 -173.1(10) . . . . ?
C20 N11 N12 C21 3.1(12) . . . . ?
C21 N10 C20 N11 -2.3(11) . . . . ?
C21 N10 C20 C19 168.4(8) . . . . ?
C22 N13 C23 N15 -0.4(10) . . . . ?
C22 N13 C23 C24 177.3(8) . . . . ?
C22 N14 N15 Fe5 168.3(6) . . . . ?
C22 N14 N15 C23 -0.4(9) . . . . ?
C23 N13 C22 N14 0.1(10) . . . . ?
C23 N13 C22 C21 -174.8(8) . . . . ?
C23 C24 C25 C26 -177.1(7) . . . . ?
C23 C24 N16 C28 177.4(6) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 N16 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 N16 0.0 . . . . ?
C27 C28 N16 C24 0.0 . . . . ?
N16 C24 C25 C26 0.0 . . . . ?
C29 N17 C33 C32 2.4(14) . . . . ?
C29 N17 C33 C34 -177.8(8) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
C30 C31 C32 C33 2(2) . . . . ?
C31 C32 C33 N17 -4.2(19) . . . . ?
C31 C32 C33 C34 176.0(12) . . . . ?
C32 C33 C34 N18 -0.6(16) . . . . ?
C32 C33 C34 N19 179.6(9) . . . . ?
C33 N17 C29 C30 1.0(15) . . . . ?
C34 N18 C35 N20 -0.5(9) . . . . ?
C34 N18 C35 C36 175.0(7) . . . . ?
C34 N19 N20 Fe1 -170.8(5) . . . . ?
C34 N19 N20 C35 -0.4(8) . . . . ?
C35 N18 C34 N19 0.2(10) . . . . ?
C35 N18 C34 C33 -179.6(9) . . . . ?
C36 N21 C37 N23 2.7(9) . . . . ?
C36 N21 C37 C38 -168.1(7) . . . . ?
C36 N22 N23 C37 -1.0(9) . . . . ?
C37 N21 C36 N22 -3.2(9) . . . . ?
C37 N21 C36 C35 171.6(9) . . . . ?
C37 C38 C39 C40 -176.1(10) . . . . ?
C38 N24 C42 C41 -4.8(15) . . . . ?
C38 C39 C40 C41 -0.7(18) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 N24 4.4(18) . . . . ?
C42 N24 C38 C37 179.1(8) . . . . ?
C42 N24 C38 C39 2.5(14) . . . . ?
C43 N25 C47 C46 -2.6(14) . . . . ?
C43 N25 C47 C48 -179.1(8) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 N25 1.9(17) . . . . ?
C45 C46 C47 C48 178.1(11) . . . . ?
C46 C47 C48 N26 -179.7(9) . . . . ?
C46 C47 C48 N27 -5.5(16) . . . . ?
C47 N25 C43 C44 2.8(15) . . . . ?
C48 N26 C49 N28 3.7(9) . . . . ?
C48 N26 C49 C50 -173.7(9) . . . . ?
C48 N27 N28 C49 0.5(10) . . . . ?
C49 N26 C48 N27 -3.6(10) . . . . ?
C49 N26 C48 C47 171.4(8) . . . . ?
C50 N29 C51 N31 1.1(9) . . . . ?
C50 N29 C51 C52 180.0(8) . . . . ?
C50 N30 N31 Fe4 175.4(6) . . . . ?
C50 N30 N31 C51 1.7(8) . . . . ?
C51 N29 C50 N30 0.0(9) . . . . ?
C51 N29 C50 C49 -177.3(8) . . . . ?
C51 C52 C53 C54 -179.5(9) . . . . ?
C52 N32 C56 C55 1.9(13) . . . . ?
C52 C53 C54 C55 -3.4(14) . . . . ?
C53 C54 C55 C56 4.3(15) . . . . ?
C54 C55 C56 N32 -3.7(15) . . . . ?
C56 N32 C52 C51 -179.7(8) . . . . ?
C56 N32 C52 C53 -1.1(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.118 0.250 0.049 1113.8 212.3 ?
2 -0.857 0.750 0.162 1113.8 209.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.391
_oxdiff_exptl_absorpt_empirical_full_min 0.722

# start Validation Reply Form
_vrf_PLAT910_fe51d               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: These low-angle reflections are probably missing due to the beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_fe52d
_database_code_depnum_ccdc_archive 'CCDC 2112794'
loop_
_audit_author_name
_audit_author_address
'Tao Ye'
;GuangXi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-11-30 downloaded from the CCDC.
;
_audit_creation_date             2021-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Fe, C58 H39 Cl5 Fe7 N32 O4'
_chemical_formula_sum            'C58 H39 Cl9 Fe8 N32 O4'
_chemical_formula_weight         2014.06
_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/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                   12.4532(2)
_cell_length_b                   23.4463(5)
_cell_length_c                   34.7967(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.1150(10)
_cell_angle_gamma                90
_cell_volume                     10119.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8438
_cell_measurement_theta_min      2.8533
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.907
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   -4.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7538  127.0000  -83.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00  -12.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7538  143.0000  148.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00   83.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1601 -143.0000 -148.0000 284

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00    9.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7538  -38.0000 -150.0000 392

#__ type_ start__ end____ width___ exp.time_
  5 omega  -93.00  -67.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7538 -178.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   15.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7538  -99.0000 -150.0000 104

#__ type_ start__ end____ width___ exp.time_
  7 omega   -2.00   63.00   0.2500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1601   77.0000  -30.0000 260
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0113804000
_diffrn_orient_matrix_UB_12      -0.0255589000
_diffrn_orient_matrix_UB_13      -0.0105360000
_diffrn_orient_matrix_UB_21      0.0027430000
_diffrn_orient_matrix_UB_22      -0.0156248000
_diffrn_orient_matrix_UB_23      0.0175035000
_diffrn_orient_matrix_UB_31      -0.0559367000
_diffrn_orient_matrix_UB_32      0.0043959000
_diffrn_orient_matrix_UB_33      0.0011387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17222
_reflns_number_total             23678
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         23678
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+13.9690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1544
_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,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5) C57(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
 C59(0.5) H59A(0.5) H59B(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
4.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B)
4.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C53(H53), C54(H54), C55(H55),
  C56(H56)
4.d Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe8 Fe 0.59722(13) 0.83336(5) 0.48320(3) 0.1252(5) Uani 1 1 d . . . . .
Cl6 Cl 0.7174(3) 0.78916(12) 0.52048(9) 0.1711(12) Uani 1 1 d . . . . .
Cl7 Cl 0.6095(4) 0.92288(14) 0.49659(12) 0.256(2) Uani 1 1 d . . . . .
Cl8 Cl 0.6211(4) 0.82112(19) 0.42362(9) 0.2192(17) Uani 1 1 d . . . . .
Cl9 Cl 0.4367(3) 0.80184(15) 0.49223(8) 0.1717(12) Uani 1 1 d . . . . .
Fe1 Fe 0.70198(4) 0.53276(2) 0.70132(2) 0.02586(11) Uani 1 1 d . . . . .
Fe2 Fe 0.85021(4) 0.53088(2) 0.78922(2) 0.03068(12) Uani 1 1 d . . . . .
Fe3 Fe 0.59468(4) 0.49076(2) 0.78447(2) 0.03282(13) Uani 1 1 d . . . . .
Fe4 Fe 0.71568(4) 0.48724(2) 0.60865(2) 0.02839(12) Uani 1 1 d . . . . .
Fe5 Fe 0.64764(4) 0.62166(2) 0.62389(2) 0.02941(12) Uani 1 1 d . . . . .
Fe6 Fe 0.82025(5) 0.27832(3) 0.72586(2) 0.04248(15) Uani 1 1 d . . . . .
Fe7 Fe 0.19200(4) 0.54146(3) 0.66161(2) 0.04024(15) Uani 1 1 d . . . . .
Cl1 Cl 0.54116(9) 0.57465(5) 0.81098(4) 0.0542(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91366(9) 0.43915(5) 0.79630(3) 0.0510(3) Uani 1 1 d . . . . .
Cl3 Cl 0.81106(8) 0.65696(5) 0.61012(4) 0.0540(3) Uani 1 1 d . . . . .
Cl4 Cl 0.54189(8) 0.46121(5) 0.58705(3) 0.0486(3) Uani 1 1 d . . . . .
Cl5 Cl 0.99504(13) 0.30096(9) 0.72098(6) 0.1004(6) Uani 1 1 d . . . . .
O1 O 0.71692(18) 0.51660(11) 0.76319(7) 0.0317(6) Uani 1 1 d . . . . .
O2 O 0.68663(17) 0.54831(10) 0.63956(7) 0.0276(5) Uani 1 1 d . . . . .
O3 O 0.1891(3) 0.45229(16) 0.65148(12) 0.0765(11) Uani 1 1 d . . . . .
H3A H 0.245208 0.428693 0.650085 0.115 Uiso 1 1 d R U . . .
H3B H 0.131338 0.429562 0.647498 0.115 Uiso 1 1 d R U . . .
O4 O 0.2023(3) 0.62887(17) 0.67922(13) 0.0790(12) Uani 1 1 d . . . . .
H4A H 0.156502 0.656507 0.678108 0.119 Uiso 0.5 1 d R U P A 1
H4B H 0.270100 0.643217 0.677092 0.119 Uiso 0.5 1 d R U P A 1
N1 N 0.4155(3) 0.44977(16) 0.78994(10) 0.0447(8) Uani 1 1 d . . . . .
N2 N 0.3471(2) 0.52184(14) 0.69867(9) 0.0346(7) Uani 1 1 d . . . . .
N3 N 0.5006(2) 0.50235(13) 0.73340(9) 0.0320(7) Uani 1 1 d . . . . .
N4 N 0.5275(2) 0.53356(13) 0.70228(8) 0.0296(6) Uani 1 1 d . . . . .
N5 N 0.4847(2) 0.59564(13) 0.62261(8) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.3176(2) 0.56375(16) 0.62556(9) 0.0415(8) Uani 1 1 d . . . . .
N7 N 0.3239(2) 0.58512(17) 0.58918(9) 0.0444(9) Uani 1 1 d . . . . .
N8 N 0.5852(2) 0.62891(14) 0.56238(9) 0.0349(7) Uani 1 1 d . . . . .
N9 N 0.8488(3) 0.53967(16) 0.85269(9) 0.0439(8) Uani 1 1 d . . . . .
N10 N 0.7993(2) 0.61531(13) 0.79794(9) 0.0330(7) Uani 1 1 d . . . . .
N11 N 0.7727(3) 0.68698(17) 0.83855(10) 0.0500(9) Uani 1 1 d . . . . .
N12 N 0.7397(3) 0.70397(15) 0.80164(10) 0.0439(8) Uani 1 1 d . . . . .
N13 N 0.6660(3) 0.71416(13) 0.72675(9) 0.0366(7) Uani 1 1 d . . . . .
N14 N 0.7060(2) 0.62386(13) 0.71128(9) 0.0304(7) Uani 1 1 d . . . . .
N15 N 0.6568(2) 0.65071(13) 0.67963(9) 0.0323(7) Uani 1 1 d . . . . .
N16 N 0.5764(3) 0.71834(14) 0.62474(9) 0.0391(8) Uani 1 1 d . . . . .
N17 N 1.0336(3) 0.56334(16) 0.80406(10) 0.0439(8) Uani 1 1 d . . . . .
N18 N 1.0569(2) 0.54072(15) 0.70137(9) 0.0359(7) Uani 1 1 d . . . . .
N19 N 0.9207(2) 0.54324(13) 0.73823(8) 0.0303(7) Uani 1 1 d . . . . .
N20 N 0.8773(2) 0.53098(13) 0.70177(8) 0.0304(7) Uani 1 1 d . . . . .
N21 N 0.8778(2) 0.51367(14) 0.61253(9) 0.0329(7) Uani 1 1 d . . . . .
N22 N 1.0459(2) 0.54395(18) 0.62312(10) 0.0486(10) Uani 1 1 d . . . . .
N23 N 1.0210(3) 0.54399(19) 0.58372(10) 0.0514(10) Uani 1 1 d . . . . .
N24 N 0.7456(2) 0.51133(14) 0.54861(9) 0.0346(7) Uani 1 1 d . . . . .
N25 N 0.6230(3) 0.45165(16) 0.84331(10) 0.0434(8) Uani 1 1 d . . . . .
N26 N 0.6476(2) 0.40752(14) 0.77490(9) 0.0333(7) Uani 1 1 d . . . . .
N27 N 0.7158(3) 0.32517(15) 0.79933(10) 0.0444(8) Uani 1 1 d . . . . .
N28 N 0.7295(3) 0.32707(14) 0.76116(10) 0.0413(8) Uani 1 1 d . . . . .
N29 N 0.7394(3) 0.34848(14) 0.68512(9) 0.0394(8) Uani 1 1 d . . . . .
N30 N 0.6974(2) 0.44145(13) 0.69073(8) 0.0292(6) Uani 1 1 d . . . . .
N31 N 0.7246(2) 0.43157(13) 0.65433(9) 0.0318(7) Uani 1 1 d . . . . .
N32 N 0.7799(3) 0.39543(14) 0.58761(9) 0.0367(7) Uani 1 1 d . . . . .
C1 C 0.3781(4) 0.4179(2) 0.81758(15) 0.0668(15) Uani 1 1 d . . . . .
H1 H 0.424155 0.409791 0.839421 0.080 Uiso 1 1 calc R U . . .
C2 C 0.2750(4) 0.3964(3) 0.81542(18) 0.0803(19) Uani 1 1 d . . . . .
H2 H 0.252557 0.374363 0.835419 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2049(4) 0.4080(3) 0.78321(17) 0.0723(16) Uani 1 1 d . . . . .
H3 H 0.135070 0.393604 0.781044 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2412(3) 0.4413(2) 0.75448(14) 0.0508(11) Uani 1 1 d . . . . .
H4 H 0.196286 0.450057 0.732488 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3460(3) 0.46141(19) 0.75899(12) 0.0404(9) Uani 1 1 d . . . . .
C6 C 0.3935(3) 0.49552(17) 0.72983(11) 0.0324(8) Uani 1 1 d . . . . .
C7 C 0.4338(3) 0.54410(16) 0.68213(11) 0.0311(8) Uani 1 1 d . . . . .
C8 C 0.4154(3) 0.56983(17) 0.64440(10) 0.0314(8) Uani 1 1 d . . . . .
C9 C 0.4243(3) 0.60233(17) 0.58879(10) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.4774(3) 0.62179(17) 0.55532(11) 0.0351(8) Uani 1 1 d . . . . .
C11 C 0.4243(4) 0.6310(2) 0.51950(12) 0.0507(11) Uani 1 1 d . . . . .
H11 H 0.350039 0.626083 0.515480 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4824(4) 0.6476(2) 0.48988(13) 0.0607(13) Uani 1 1 d . . . . .
H12 H 0.448265 0.653441 0.465322 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5916(4) 0.6555(2) 0.49681(13) 0.0553(12) Uani 1 1 d . . . . .
H13 H 0.632334 0.667151 0.477096 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6401(3) 0.64586(19) 0.53352(12) 0.0451(10) Uani 1 1 d . . . . .
H14 H 0.714068 0.651488 0.538142 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8729(4) 0.4987(2) 0.87880(14) 0.0635(14) Uani 1 1 d . . . . .
H15 H 0.883317 0.461660 0.870277 0.076 Uiso 1 1 calc R U . . .
C16 C 0.8829(6) 0.5095(3) 0.91809(16) 0.088(2) Uani 1 1 d . . . . .
H16 H 0.900107 0.480238 0.935593 0.105 Uiso 1 1 calc R U . . .
C17 C 0.8670(6) 0.5641(3) 0.93089(16) 0.097(2) Uani 1 1 d . . . . .
H17 H 0.872344 0.571864 0.957191 0.116 Uiso 1 1 calc R U . . .
C18 C 0.8430(5) 0.6072(3) 0.90452(15) 0.0748(17) Uani 1 1 d . . . . .
H18 H 0.833314 0.644432 0.912708 0.090 Uiso 1 1 calc R U . . .
C19 C 0.8337(4) 0.5939(2) 0.86579(12) 0.0476(11) Uani 1 1 d . . . . .
C20 C 0.8058(3) 0.63434(19) 0.83477(11) 0.0403(9) Uani 1 1 d . . . . .
C21 C 0.7532(3) 0.65929(16) 0.77875(11) 0.0338(8) Uani 1 1 d . . . . .
C22 C 0.7108(3) 0.66359(15) 0.73886(11) 0.0308(8) Uani 1 1 d . . . . .
C23 C 0.6348(3) 0.70359(16) 0.68972(11) 0.0326(8) Uani 1 1 d . . . . .
C24 C 0.5831(3) 0.74173(17) 0.66041(11) 0.0370(9) Uani 1 1 d . . . . .
C25 C 0.5472(4) 0.79576(18) 0.66780(13) 0.0470(11) Uani 1 1 d . . . . .
H25 H 0.553010 0.810007 0.692839 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5027(4) 0.8284(2) 0.63772(14) 0.0597(13) Uani 1 1 d . . . . .
H26 H 0.477623 0.864975 0.642133 0.072 Uiso 1 1 calc R U . . .
C27 C 0.4956(5) 0.8063(2) 0.60099(15) 0.0696(16) Uani 1 1 d . . . . .
H27 H 0.466695 0.827815 0.580135 0.083 Uiso 1 1 calc R U . . .
C28 C 0.5326(4) 0.7505(2) 0.59550(13) 0.0557(12) Uani 1 1 d . . . . .
H28 H 0.526684 0.735355 0.570705 0.067 Uiso 1 1 calc R U . . .
C29 C 1.0854(4) 0.5776(3) 0.83739(14) 0.0656(15) Uani 1 1 d . . . . .
H29 H 1.047465 0.577869 0.859241 0.079 Uiso 1 1 calc R U . . .
C30 C 1.1939(4) 0.5921(3) 0.84137(16) 0.086(2) Uani 1 1 d . . . . .
H30 H 1.227841 0.601206 0.865495 0.103 Uiso 1 1 calc R U . . .
C31 C 1.2501(4) 0.5930(3) 0.80954(16) 0.0780(19) Uani 1 1 d . . . . .
H31 H 1.322586 0.603069 0.811589 0.094 Uiso 1 1 calc R U . . .
C32 C 1.1979(3) 0.5787(2) 0.77422(14) 0.0553(13) Uani 1 1 d . . . . .
H32 H 1.234200 0.579236 0.752000 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0906(3) 0.56365(19) 0.77265(12) 0.0408(10) Uani 1 1 d . . . . .
C34 C 1.0265(3) 0.54851(17) 0.73673(11) 0.0333(8) Uani 1 1 d . . . . .
C35 C 0.9608(3) 0.52985(17) 0.68067(10) 0.0331(8) Uani 1 1 d . . . . .
C36 C 0.9590(3) 0.52713(18) 0.63886(11) 0.0356(9) Uani 1 1 d . . . . .
C37 C 0.9190(3) 0.52644(18) 0.57925(11) 0.0376(9) Uani 1 1 d . . . . .
C38 C 0.8482(3) 0.52559(18) 0.54328(11) 0.0370(9) Uani 1 1 d . . . . .
C39 C 0.8811(4) 0.5383(2) 0.50735(13) 0.0553(12) Uani 1 1 d . . . . .
H39 H 0.951855 0.549153 0.504661 0.066 Uiso 1 1 calc R U . . .
C40 C 0.8073(4) 0.5346(3) 0.47571(13) 0.0658(15) Uani 1 1 d . . . . .
H40 H 0.827729 0.541865 0.451115 0.079 Uiso 1 1 calc R U . . .
C41 C 0.7025(4) 0.5200(2) 0.48092(13) 0.0540(12) Uani 1 1 d . . . . .
H41 H 0.651076 0.517810 0.459893 0.065 Uiso 1 1 calc R U . . .
C42 C 0.6749(3) 0.50881(19) 0.51703(12) 0.0458(10) Uani 1 1 d . . . . .
H42 H 0.603894 0.498930 0.520110 0.055 Uiso 1 1 calc R U . . .
C43 C 0.6060(4) 0.4776(3) 0.87662(14) 0.0670(15) Uani 1 1 d . . . . .
H43 H 0.584019 0.515521 0.876301 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6205(6) 0.4489(3) 0.91130(16) 0.090(2) Uani 1 1 d . . . . .
H44 H 0.610864 0.467869 0.934215 0.107 Uiso 1 1 calc R U . . .
C45 C 0.6489(6) 0.3931(3) 0.91195(16) 0.090(2) Uani 1 1 d . . . . .
H45 H 0.657183 0.373394 0.935234 0.107 Uiso 1 1 calc R U . . .
C46 C 0.6651(5) 0.3660(3) 0.87848(14) 0.0678(15) Uani 1 1 d . . . . .
H46 H 0.685326 0.327774 0.878503 0.081 Uiso 1 1 calc R U . . .
C47 C 0.6510(3) 0.3964(2) 0.84435(12) 0.0441(10) Uani 1 1 d . . . . .
C48 C 0.6690(3) 0.37332(18) 0.80628(12) 0.0400(9) Uani 1 1 d . . . . .
C49 C 0.6902(3) 0.37677(16) 0.74758(11) 0.0344(8) Uani 1 1 d . . . . .
C50 C 0.7062(3) 0.39077(16) 0.70808(11) 0.0353(8) Uani 1 1 d . . . . .
C51 C 0.7490(3) 0.37635(17) 0.65191(11) 0.0359(8) Uani 1 1 d . . . . .
C52 C 0.7756(3) 0.35435(18) 0.61464(12) 0.0429(10) Uani 1 1 d . . . . .
C53 C 0.7897(5) 0.2981(2) 0.60732(15) 0.0668(15) Uani 1 1 d . . . . .
H53 H 0.785025 0.271119 0.626697 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8110(6) 0.2815(2) 0.57065(15) 0.0767(18) Uani 1 1 d . . . . .
H54 H 0.818743 0.243179 0.564677 0.092 Uiso 1 1 calc R U . . .
C55 C 0.8205(5) 0.3230(2) 0.54316(14) 0.0651(14) Uani 1 1 d . . . . .
H55 H 0.837585 0.313430 0.518499 0.078 Uiso 1 1 calc R U . . .
C56 C 0.8041(4) 0.3786(2) 0.55298(12) 0.0476(10) Uani 1 1 d . . . . .
H56 H 0.810223 0.406395 0.534223 0.057 Uiso 1 1 calc R U . . .
C57 C 0.2464(11) 0.6776(6) 0.6789(4) 0.082(4) Uani 0.5 1 d . U P B 2
C58 C 0.2195(15) 0.7116(6) 0.6519(5) 0.123(6) Uani 0.5 1 d . U P B 2
H58A H 0.182610 0.691098 0.630759 0.184 Uiso 0.5 1 calc R U P B 2
H58B H 0.282745 0.729395 0.643428 0.184 Uiso 0.5 1 calc R U P B 2
H58C H 0.172574 0.740303 0.660732 0.184 Uiso 0.5 1 calc R U P B 2
C59 C 0.3420(13) 0.6929(8) 0.7050(5) 0.114(5) Uani 0.5 1 d . U P B 2
H59A H 0.394918 0.702187 0.687115 0.137 Uiso 0.5 1 calc R U P B 2
H59B H 0.321497 0.729250 0.715389 0.137 Uiso 0.5 1 calc R U P B 2
C60 C 0.4034(16) 0.6694(8) 0.7350(6) 0.149(7) Uani 0.5 1 d . U P B 2
H60A H 0.471333 0.657694 0.726632 0.224 Uiso 0.5 1 calc R U P B 2
H60B H 0.366841 0.636940 0.744436 0.224 Uiso 0.5 1 calc R U P B 2
H60C H 0.415393 0.697108 0.755290 0.224 Uiso 0.5 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
Fe8 Cl6 2.157(3) . ?
Fe8 Cl7 2.153(3) . ?
Fe8 Cl8 2.140(3) . ?
Fe8 Cl9 2.180(4) . ?
Fe1 O1 2.178(2) . ?
Fe1 O2 2.171(2) . ?
Fe1 N4 2.176(3) . ?
Fe1 N14 2.164(3) . ?
Fe1 N20 2.183(3) . ?
Fe1 N30 2.172(3) . ?
Fe2 Cl2 2.2969(12) . ?
Fe2 O1 1.849(2) . ?
Fe2 N9 2.220(3) . ?
Fe2 N10 2.109(3) . ?
Fe2 N17 2.420(3) . ?
Fe2 N19 2.069(3) . ?
Fe3 Cl1 2.2963(12) . ?
Fe3 O1 1.853(2) . ?
Fe3 N3 2.058(3) . ?
Fe3 N25 2.242(3) . ?
Fe3 N26 2.096(3) . ?
Fe4 Cl4 2.3090(10) . ?
Fe4 O2 1.846(2) . ?
Fe4 N21 2.105(3) . ?
Fe4 N24 2.228(3) . ?
Fe4 N31 2.052(3) . ?
Fe4 N32 2.432(3) . ?
Fe5 Cl3 2.2870(11) . ?
Fe5 O2 1.856(2) . ?
Fe5 N5 2.116(3) . ?
Fe5 N8 2.218(3) . ?
Fe5 N15 2.049(3) . ?
Fe5 N16 2.436(3) . ?
Fe6 Cl5 2.2616(17) . ?
Fe6 N12 2.094(4) 2_646 ?
Fe6 N13 2.227(3) 2_646 ?
Fe6 N28 2.083(3) . ?
Fe6 N29 2.340(3) . ?
Fe7 O3 2.120(4) . ?
Fe7 O4 2.140(4) . ?
Fe7 N2 2.272(3) . ?
Fe7 N6 2.155(3) . ?
Fe7 N18 2.272(3) 1_455 ?
Fe7 N22 2.161(3) 1_455 ?
O3 H3A 0.8961 . ?
O3 H3B 0.8959 . ?
O4 H4A 0.8622 . ?
O4 H4B 0.9175 . ?
O4 C57 1.269(13) . ?
N1 C1 1.334(6) . ?
N1 C5 1.348(5) . ?
N2 C6 1.333(5) . ?
N2 C7 1.371(5) . ?
N3 N4 1.373(4) . ?
N3 C6 1.338(4) . ?
N4 C7 1.330(4) . ?
N5 C8 1.342(5) . ?
N5 C9 1.348(4) . ?
N6 N7 1.370(5) . ?
N6 C8 1.338(4) . ?
N7 C9 1.315(5) . ?
N8 C10 1.353(5) . ?
N8 C14 1.326(5) . ?
N9 C15 1.338(6) . ?
N9 C19 1.368(6) . ?
N10 C20 1.353(5) . ?
N10 C21 1.330(5) . ?
N11 N12 1.372(5) . ?
N11 C20 1.312(5) . ?
N12 C21 1.336(5) . ?
N13 C22 1.361(5) . ?
N13 C23 1.336(5) . ?
N14 N15 1.366(4) . ?
N14 C22 1.335(5) . ?
N15 C23 1.324(5) . ?
N16 C24 1.353(5) . ?
N16 C28 1.342(5) . ?
N17 C29 1.318(5) . ?
N17 C33 1.355(5) . ?
N18 C34 1.332(5) . ?
N18 C35 1.365(4) . ?
N19 N20 1.364(4) . ?
N19 C34 1.329(4) . ?
N20 C35 1.325(5) . ?
N21 C36 1.339(4) . ?
N21 C37 1.342(5) . ?
N22 N23 1.378(5) . ?
N22 C36 1.317(5) . ?
N23 C37 1.331(5) . ?
N24 C38 1.349(5) . ?
N24 C42 1.347(5) . ?
N25 C43 1.343(6) . ?
N25 C47 1.342(6) . ?
N26 C48 1.362(5) . ?
N26 C49 1.339(5) . ?
N27 N28 1.355(5) . ?
N27 C48 1.303(5) . ?
N28 C49 1.334(5) . ?
N29 C50 1.361(5) . ?
N29 C51 1.342(5) . ?
N30 N31 1.360(4) . ?
N30 C50 1.333(5) . ?
N31 C51 1.334(5) . ?
N32 C52 1.351(5) . ?
N32 C56 1.328(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 C6 1.458(5) . ?
C7 C8 1.445(5) . ?
C9 C10 1.463(5) . ?
C10 C11 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(7) . ?
C19 C20 1.456(6) . ?
C21 C22 1.444(5) . ?
C23 C24 1.462(5) . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.375(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.389(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.362(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(5) . ?
C33 C34 1.465(5) . ?
C35 C36 1.454(5) . ?
C37 C38 1.466(5) . ?
C38 C39 1.383(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.379(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.356(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.357(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.383(6) . ?
C47 C48 1.466(6) . ?
C49 C50 1.444(5) . ?
C51 C52 1.461(5) . ?
C52 C53 1.358(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.382(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.376(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.368(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.256(19) . ?
C57 C59 1.475(19) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.35(2) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 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
Cl6 Fe8 Cl9 110.28(12) . . ?
Cl7 Fe8 Cl6 107.83(15) . . ?
Cl7 Fe8 Cl9 110.36(19) . . ?
Cl8 Fe8 Cl6 111.68(17) . . ?
Cl8 Fe8 Cl7 109.09(18) . . ?
Cl8 Fe8 Cl9 107.62(15) . . ?
O1 Fe1 N20 89.56(10) . . ?
O2 Fe1 O1 179.61(10) . . ?
O2 Fe1 N4 90.80(10) . . ?
O2 Fe1 N20 90.58(10) . . ?
O2 Fe1 N30 89.93(10) . . ?
N4 Fe1 O1 89.06(10) . . ?
N4 Fe1 N20 178.57(11) . . ?
N14 Fe1 O1 90.84(10) . . ?
N14 Fe1 O2 89.52(10) . . ?
N14 Fe1 N4 89.88(11) . . ?
N14 Fe1 N20 90.51(11) . . ?
N14 Fe1 N30 179.44(11) . . ?
N30 Fe1 O1 89.70(10) . . ?
N30 Fe1 N4 89.98(11) . . ?
N30 Fe1 N20 89.63(11) . . ?
Cl2 Fe2 N17 87.85(10) . . ?
O1 Fe2 Cl2 99.68(9) . . ?
O1 Fe2 N9 114.70(12) . . ?
O1 Fe2 N10 88.41(11) . . ?
O1 Fe2 N17 161.93(12) . . ?
O1 Fe2 N19 92.07(11) . . ?
N9 Fe2 Cl2 90.77(10) . . ?
N9 Fe2 N17 81.34(12) . . ?
N10 Fe2 Cl2 165.58(9) . . ?
N10 Fe2 N9 74.96(13) . . ?
N10 Fe2 N17 87.95(12) . . ?
N19 Fe2 Cl2 93.15(9) . . ?
N19 Fe2 N9 151.87(13) . . ?
N19 Fe2 N10 98.50(12) . . ?
N19 Fe2 N17 71.00(11) . . ?
O1 Fe3 Cl1 99.13(9) . . ?
O1 Fe3 N3 92.10(11) . . ?
O1 Fe3 N25 115.51(12) . . ?
O1 Fe3 N26 87.68(12) . . ?
N3 Fe3 Cl1 94.04(10) . . ?
N3 Fe3 N25 150.88(13) . . ?
N3 Fe3 N26 98.55(12) . . ?
N25 Fe3 Cl1 90.64(10) . . ?
N26 Fe3 Cl1 165.47(9) . . ?
N26 Fe3 N25 74.82(13) . . ?
Cl4 Fe4 N32 89.54(8) . . ?
O2 Fe4 Cl4 99.68(8) . . ?
O2 Fe4 N21 88.34(11) . . ?
O2 Fe4 N24 114.06(11) . . ?
O2 Fe4 N31 92.41(11) . . ?
O2 Fe4 N32 161.60(11) . . ?
N21 Fe4 Cl4 164.71(9) . . ?
N21 Fe4 N24 75.26(12) . . ?
N21 Fe4 N32 86.58(12) . . ?
N24 Fe4 Cl4 89.55(9) . . ?
N24 Fe4 N32 81.66(11) . . ?
N31 Fe4 Cl4 93.93(9) . . ?
N31 Fe4 N21 98.75(12) . . ?
N31 Fe4 N24 152.33(12) . . ?
N31 Fe4 N32 70.95(11) . . ?
Cl3 Fe5 N16 89.88(9) . . ?
O2 Fe5 Cl3 100.51(8) . . ?
O2 Fe5 N5 87.96(11) . . ?
O2 Fe5 N8 114.49(11) . . ?
O2 Fe5 N15 92.24(11) . . ?
O2 Fe5 N16 160.93(11) . . ?
N5 Fe5 Cl3 165.87(9) . . ?
N5 Fe5 N8 75.43(11) . . ?
N5 Fe5 N16 85.33(12) . . ?
N8 Fe5 Cl3 90.70(9) . . ?
N8 Fe5 N16 81.00(11) . . ?
N15 Fe5 Cl3 95.90(9) . . ?
N15 Fe5 N5 95.04(12) . . ?
N15 Fe5 N8 150.82(12) . . ?
N15 Fe5 N16 70.65(12) . . ?
Cl5 Fe6 N29 98.88(10) . . ?
N12 Fe6 Cl5 117.86(12) 2_646 . ?
N12 Fe6 N13 77.11(12) 2_646 2_646 ?
N12 Fe6 N29 101.05(12) 2_646 . ?
N13 Fe6 Cl5 101.73(10) 2_646 . ?
N13 Fe6 N29 157.50(12) 2_646 . ?
N28 Fe6 Cl5 119.47(12) . . ?
N28 Fe6 N12 122.42(14) . 2_646 ?
N28 Fe6 N13 86.79(12) . 2_646 ?
N28 Fe6 N29 75.21(12) . . ?
O3 Fe7 O4 172.71(17) . . ?
O3 Fe7 N2 84.02(13) . . ?
O3 Fe7 N6 98.33(15) . . ?
O3 Fe7 N18 95.24(14) . 1_455 ?
O3 Fe7 N22 85.56(16) . 1_455 ?
O4 Fe7 N2 90.28(15) . . ?
O4 Fe7 N6 84.62(14) . . ?
O4 Fe7 N18 82.05(13) . 1_455 ?
O4 Fe7 N22 100.22(17) . 1_455 ?
N6 Fe7 N2 75.81(11) . . ?
N6 Fe7 N18 166.38(14) . 1_455 ?
N6 Fe7 N22 104.31(12) . 1_455 ?
N18 Fe7 N2 106.93(11) 1_455 . ?
N22 Fe7 N2 169.48(15) 1_455 . ?
N22 Fe7 N18 75.50(11) 1_455 1_455 ?
Fe2 O1 Fe1 116.52(12) . . ?
Fe2 O1 Fe3 126.66(14) . . ?
Fe3 O1 Fe1 116.82(12) . . ?
Fe4 O2 Fe1 116.23(12) . . ?
Fe4 O2 Fe5 127.41(13) . . ?
Fe5 O2 Fe1 116.35(12) . . ?
Fe7 O3 H3A 128.0 . . ?
Fe7 O3 H3B 127.9 . . ?
H3A O3 H3B 104.1 . . ?
Fe7 O4 H4A 133.2 . . ?
Fe7 O4 H4B 111.1 . . ?
H4A O4 H4B 109.3 . . ?
C57 O4 Fe7 151.1(6) . . ?
C1 N1 C5 116.7(4) . . ?
C6 N2 Fe7 147.1(2) . . ?
C6 N2 C7 102.6(3) . . ?
C7 N2 Fe7 110.3(2) . . ?
N4 N3 Fe3 126.2(2) . . ?
C6 N3 Fe3 123.4(2) . . ?
C6 N3 N4 107.6(3) . . ?
N3 N4 Fe1 108.8(2) . . ?
C7 N4 Fe1 145.5(3) . . ?
C7 N4 N3 104.5(3) . . ?
C8 N5 Fe5 141.4(2) . . ?
C8 N5 C9 102.1(3) . . ?
C9 N5 Fe5 116.4(2) . . ?
N7 N6 Fe7 137.0(2) . . ?
C8 N6 Fe7 114.6(3) . . ?
C8 N6 N7 106.8(3) . . ?
C9 N7 N6 104.7(3) . . ?
C10 N8 Fe5 115.0(2) . . ?
C14 N8 Fe5 126.4(3) . . ?
C14 N8 C10 118.0(3) . . ?
C15 N9 Fe2 126.0(3) . . ?
C15 N9 C19 118.0(4) . . ?
C19 N9 Fe2 115.5(3) . . ?
C20 N10 Fe2 116.9(3) . . ?
C21 N10 Fe2 141.0(3) . . ?
C21 N10 C20 101.9(3) . . ?
C20 N11 N12 104.5(3) . . ?
N11 N12 Fe6 137.2(3) . 2_656 ?
C21 N12 Fe6 116.0(3) . 2_656 ?
C21 N12 N11 106.7(3) . . ?
C22 N13 Fe6 110.9(2) . 2_656 ?
C23 N13 Fe6 146.7(3) . 2_656 ?
C23 N13 C22 102.3(3) . . ?
N15 N14 Fe1 108.9(2) . . ?
C22 N14 Fe1 143.4(3) . . ?
C22 N14 N15 104.3(3) . . ?
N14 N15 Fe5 126.4(2) . . ?
C23 N15 Fe5 124.5(3) . . ?
C23 N15 N14 107.8(3) . . ?
C24 N16 Fe5 113.3(2) . . ?
C28 N16 Fe5 129.6(3) . . ?
C28 N16 C24 117.1(4) . . ?
C29 N17 Fe2 130.2(3) . . ?
C29 N17 C33 117.3(4) . . ?
C33 N17 Fe2 112.4(2) . . ?
C34 N18 Fe7 148.0(2) . 1_655 ?
C34 N18 C35 101.9(3) . . ?
C35 N18 Fe7 110.0(2) . 1_655 ?
N20 N19 Fe2 127.2(2) . . ?
C34 N19 Fe2 123.0(2) . . ?
C34 N19 N20 107.1(3) . . ?
N19 N20 Fe1 108.4(2) . . ?
C35 N20 Fe1 146.1(2) . . ?
C35 N20 N19 104.8(3) . . ?
C36 N21 Fe4 140.7(3) . . ?
C36 N21 C37 102.4(3) . . ?
C37 N21 Fe4 116.7(2) . . ?
N23 N22 Fe7 136.0(2) . 1_655 ?
C36 N22 Fe7 114.3(3) . 1_655 ?
C36 N22 N23 107.0(3) . . ?
C37 N23 N22 104.1(3) . . ?
C38 N24 Fe4 115.6(2) . . ?
C42 N24 Fe4 127.0(3) . . ?
C42 N24 C38 117.2(3) . . ?
C43 N25 Fe3 125.4(3) . . ?
C47 N25 Fe3 116.0(3) . . ?
C47 N25 C43 118.4(4) . . ?
C48 N26 Fe3 117.5(3) . . ?
C49 N26 Fe3 139.8(3) . . ?
C49 N26 C48 101.0(3) . . ?
C48 N27 N28 104.5(3) . . ?
N27 N28 Fe6 133.0(3) . . ?
C49 N28 Fe6 118.2(3) . . ?
C49 N28 N27 107.6(3) . . ?
C50 N29 Fe6 107.1(2) . . ?
C51 N29 Fe6 142.9(3) . . ?
C51 N29 C50 101.9(3) . . ?
N31 N30 Fe1 108.7(2) . . ?
C50 N30 Fe1 143.3(3) . . ?
C50 N30 N31 104.6(3) . . ?
N30 N31 Fe4 127.7(2) . . ?
C51 N31 Fe4 124.4(3) . . ?
C51 N31 N30 107.5(3) . . ?
C52 N32 Fe4 112.8(3) . . ?
C56 N32 Fe4 130.0(3) . . ?
C56 N32 C52 116.5(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(5) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 C6 113.4(3) . . ?
C4 C5 C6 123.0(4) . . ?
N2 C6 N3 112.1(3) . . ?
N2 C6 C5 130.3(3) . . ?
N3 C6 C5 117.6(3) . . ?
N2 C7 C8 118.2(3) . . ?
N4 C7 N2 113.3(3) . . ?
N4 C7 C8 128.2(3) . . ?
N5 C8 C7 130.1(3) . . ?
N6 C8 N5 111.9(3) . . ?
N6 C8 C7 117.7(3) . . ?
N5 C9 C10 118.4(3) . . ?
N7 C9 N5 114.3(3) . . ?
N7 C9 C10 127.0(3) . . ?
N8 C10 C9 113.9(3) . . ?
N8 C10 C11 122.3(4) . . ?
C11 C10 C9 123.8(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
N8 C14 C13 122.4(4) . . ?
N8 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N9 C15 H15 118.9 . . ?
N9 C15 C16 122.2(6) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
N9 C19 C18 122.3(4) . . ?
N9 C19 C20 112.9(4) . . ?
C18 C19 C20 124.8(5) . . ?
N10 C20 C19 118.5(4) . . ?
N11 C20 N10 114.4(4) . . ?
N11 C20 C19 126.5(4) . . ?
N10 C21 N12 112.3(3) . . ?
N10 C21 C22 129.9(3) . . ?
N12 C21 C22 117.6(3) . . ?
N13 C22 C21 117.6(3) . . ?
N14 C22 N13 113.2(3) . . ?
N14 C22 C21 129.2(3) . . ?
N13 C23 C24 129.2(4) . . ?
N15 C23 N13 112.4(3) . . ?
N15 C23 C24 118.5(3) . . ?
N16 C24 C23 112.3(3) . . ?
N16 C24 C25 123.4(4) . . ?
C25 C24 C23 124.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(4) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
N16 C28 C27 122.4(4) . . ?
N16 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
N17 C29 H29 118.5 . . ?
N17 C29 C30 123.0(5) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.8 . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
N17 C33 C32 123.0(4) . . ?
N17 C33 C34 113.8(3) . . ?
C32 C33 C34 123.2(4) . . ?
N18 C34 C33 130.1(3) . . ?
N19 C34 N18 112.8(3) . . ?
N19 C34 C33 117.1(3) . . ?
N18 C35 C36 118.1(3) . . ?
N20 C35 N18 113.4(3) . . ?
N20 C35 C36 127.7(3) . . ?
N21 C36 C35 129.6(3) . . ?
N22 C36 N21 112.6(3) . . ?
N22 C36 C35 117.6(3) . . ?
N21 C37 C38 119.1(3) . . ?
N23 C37 N21 113.7(3) . . ?
N23 C37 C38 126.8(4) . . ?
N24 C38 C37 113.0(3) . . ?
N24 C38 C39 122.6(4) . . ?
C39 C38 C37 124.4(4) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(4) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(4) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
N24 C42 C41 123.1(4) . . ?
N24 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
N25 C43 H43 119.5 . . ?
N25 C43 C44 121.1(6) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.6(5) . . ?
C47 C46 H46 120.7 . . ?
N25 C47 C46 122.3(4) . . ?
N25 C47 C48 113.1(3) . . ?
C46 C47 C48 124.6(4) . . ?
N26 C48 C47 118.2(4) . . ?
N27 C48 N26 114.8(4) . . ?
N27 C48 C47 126.4(4) . . ?
N26 C49 C50 130.5(3) . . ?
N28 C49 N26 112.0(3) . . ?
N28 C49 C50 117.3(4) . . ?
N29 C50 C49 117.9(3) . . ?
N30 C50 N29 113.6(3) . . ?
N30 C50 C49 128.4(4) . . ?
N29 C51 C52 129.6(4) . . ?
N31 C51 N29 112.3(3) . . ?
N31 C51 C52 118.0(3) . . ?
N32 C52 C51 113.1(4) . . ?
N32 C52 C53 123.2(4) . . ?
C53 C52 C51 123.6(4) . . ?
C52 C53 H53 120.5 . . ?
C52 C53 C54 119.0(5) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 C54 118.4(5) . . ?
C56 C55 H55 120.8 . . ?
N32 C56 C55 124.1(4) . . ?
N32 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
O4 C57 C59 122.6(14) . . ?
C58 C57 O4 119.4(14) . . ?
C58 C57 C59 117.0(15) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 102.6 . . ?
C57 C59 H59B 102.6 . . ?
H59A C59 H59B 104.9 . . ?
C60 C59 C57 138.2(18) . . ?
C60 C59 H59A 102.6 . . ?
C60 C59 H59B 102.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 N4 C7 N2 164.9(3) . . . . ?
Fe1 N4 C7 C8 -8.0(7) . . . . ?
Fe1 N14 N15 Fe5 -28.4(3) . . . . ?
Fe1 N14 N15 C23 164.0(2) . . . . ?
Fe1 N14 C22 N13 -153.6(3) . . . . ?
Fe1 N14 C22 C21 24.5(7) . . . . ?
Fe1 N20 C35 N18 167.5(3) . . . . ?
Fe1 N20 C35 C36 -2.6(8) . . . . ?
Fe1 N30 N31 Fe4 -22.2(3) . . . . ?
Fe1 N30 N31 C51 163.9(2) . . . . ?
Fe1 N30 C50 N29 -153.9(3) . . . . ?
Fe1 N30 C50 C49 22.8(7) . . . . ?
Fe2 N9 C15 C16 171.9(5) . . . . ?
Fe2 N9 C19 C18 -172.5(4) . . . . ?
Fe2 N9 C19 C20 8.3(5) . . . . ?
Fe2 N10 C20 N11 -179.7(3) . . . . ?
Fe2 N10 C20 C19 -7.7(5) . . . . ?
Fe2 N10 C21 N12 179.1(3) . . . . ?
Fe2 N10 C21 C22 3.9(7) . . . . ?
Fe2 N17 C29 C30 175.8(5) . . . . ?
Fe2 N17 C33 C32 -177.8(4) . . . . ?
Fe2 N17 C33 C34 4.3(4) . . . . ?
Fe2 N19 N20 Fe1 25.4(3) . . . . ?
Fe2 N19 N20 C35 -161.9(3) . . . . ?
Fe2 N19 C34 N18 163.0(3) . . . . ?
Fe2 N19 C34 C33 -19.2(5) . . . . ?
Fe3 N3 N4 Fe1 28.5(3) . . . . ?
Fe3 N3 N4 C7 -160.8(3) . . . . ?
Fe3 N3 C6 N2 160.3(3) . . . . ?
Fe3 N3 C6 C5 -20.3(5) . . . . ?
Fe3 N25 C43 C44 176.6(5) . . . . ?
Fe3 N25 C47 C46 -176.3(4) . . . . ?
Fe3 N25 C47 C48 6.1(5) . . . . ?
Fe3 N26 C48 N27 -170.7(3) . . . . ?
Fe3 N26 C48 C47 1.5(5) . . . . ?
Fe3 N26 C49 N28 166.4(3) . . . . ?
Fe3 N26 C49 C50 -8.6(7) . . . . ?
Fe4 N21 C36 N22 -177.0(3) . . . . ?
Fe4 N21 C36 C35 -2.3(7) . . . . ?
Fe4 N21 C37 N23 178.7(3) . . . . ?
Fe4 N21 C37 C38 4.6(5) . . . . ?
Fe4 N24 C38 C37 -4.3(4) . . . . ?
Fe4 N24 C38 C39 176.1(4) . . . . ?
Fe4 N24 C42 C41 -174.5(3) . . . . ?
Fe4 N31 C51 N29 -174.1(2) . . . . ?
Fe4 N31 C51 C52 2.7(5) . . . . ?
Fe4 N32 C52 C51 -8.6(4) . . . . ?
Fe4 N32 C52 C53 168.5(4) . . . . ?
Fe4 N32 C56 C55 -167.4(4) . . . . ?
Fe5 N5 C8 N6 -177.7(3) . . . . ?
Fe5 N5 C8 C7 -4.2(7) . . . . ?
Fe5 N5 C9 N7 179.4(3) . . . . ?
Fe5 N5 C9 C10 5.4(5) . . . . ?
Fe5 N8 C10 C9 -8.6(4) . . . . ?
Fe5 N8 C10 C11 172.8(3) . . . . ?
Fe5 N8 C14 C13 -172.2(4) . . . . ?
Fe5 N15 C23 N13 -168.3(2) . . . . ?
Fe5 N15 C23 C24 11.0(5) . . . . ?
Fe5 N16 C24 C23 1.7(4) . . . . ?
Fe5 N16 C24 C25 -179.6(3) . . . . ?
Fe5 N16 C28 C27 -179.7(4) . . . . ?
Fe6 N12 C21 N10 175.1(2) 2_656 . . . ?
Fe6 N12 C21 C22 -9.1(5) 2_656 . . . ?
Fe6 N13 C22 N14 -179.1(2) 2_656 . . . ?
Fe6 N13 C22 C21 2.6(4) 2_656 . . . ?
Fe6 N13 C23 N15 177.5(3) 2_656 . . . ?
Fe6 N13 C23 C24 -1.8(8) 2_656 . . . ?
Fe6 N28 C49 N26 -170.7(2) . . . . ?
Fe6 N28 C49 C50 5.0(5) . . . . ?
Fe6 N29 C50 N30 155.5(3) . . . . ?
Fe6 N29 C50 C49 -21.6(4) . . . . ?
Fe6 N29 C51 N31 -140.3(4) . . . . ?
Fe6 N29 C51 C52 43.4(7) . . . . ?
Fe7 O4 C57 C58 84(2) . . . . ?
Fe7 O4 C57 C59 -84(2) . . . . ?
Fe7 N2 C6 N3 178.2(4) . . . . ?
Fe7 N2 C6 C5 -1.1(8) . . . . ?
Fe7 N2 C7 N4 -179.3(3) . . . . ?
Fe7 N2 C7 C8 -5.7(4) . . . . ?
Fe7 N6 N7 C9 164.0(3) . . . . ?
Fe7 N6 C8 N5 -166.2(3) . . . . ?
Fe7 N6 C8 C7 19.4(5) . . . . ?
Fe7 N18 C34 N19 175.5(4) 1_655 . . . ?
Fe7 N18 C34 C33 -1.9(8) 1_655 . . . ?
Fe7 N18 C35 N20 -177.5(3) 1_655 . . . ?
Fe7 N18 C35 C36 -6.4(4) 1_655 . . . ?
Fe7 N22 N23 C37 159.2(4) 1_655 . . . ?
Fe7 N22 C36 N21 -162.2(3) 1_655 . . . ?
Fe7 N22 C36 C35 22.4(5) 1_655 . . . ?
Cl1 Fe3 O1 Fe1 -101.40(12) . . . . ?
Cl1 Fe3 O1 Fe2 77.86(16) . . . . ?
Cl2 Fe2 O1 Fe1 -102.58(12) . . . . ?
Cl2 Fe2 O1 Fe3 78.16(16) . . . . ?
Cl3 Fe5 O2 Fe1 102.16(10) . . . . ?
Cl3 Fe5 O2 Fe4 -76.94(14) . . . . ?
Cl4 Fe4 O2 Fe1 103.13(10) . . . . ?
Cl4 Fe4 O2 Fe5 -77.77(14) . . . . ?
O4 C57 C59 C60 -6(3) . . . . ?
N1 C1 C2 C3 -0.1(10) . . . . ?
N1 C5 C6 N2 -169.2(4) . . . . ?
N1 C5 C6 N3 11.6(5) . . . . ?
N2 C7 C8 N5 178.1(4) . . . . ?
N2 C7 C8 N6 -8.7(5) . . . . ?
N3 Fe3 O1 Fe1 -6.97(15) . . . . ?
N3 Fe3 O1 Fe2 172.29(18) . . . . ?
N3 N4 C7 N2 0.5(4) . . . . ?
N3 N4 C7 C8 -172.3(4) . . . . ?
N4 N3 C6 N2 -1.8(4) . . . . ?
N4 N3 C6 C5 177.6(3) . . . . ?
N4 C7 C8 N5 -9.4(7) . . . . ?
N4 C7 C8 N6 163.8(4) . . . . ?
N5 Fe5 O2 Fe1 -89.23(13) . . . . ?
N5 Fe5 O2 Fe4 91.67(16) . . . . ?
N5 C9 C10 N8 2.4(5) . . . . ?
N5 C9 C10 C11 -179.0(4) . . . . ?
N6 N7 C9 N5 -1.9(5) . . . . ?
N6 N7 C9 C10 171.4(4) . . . . ?
N7 N6 C8 N5 1.8(5) . . . . ?
N7 N6 C8 C7 -172.6(3) . . . . ?
N7 C9 C10 N8 -170.7(4) . . . . ?
N7 C9 C10 C11 7.9(7) . . . . ?
N8 Fe5 O2 Fe1 -162.20(11) . . . . ?
N8 Fe5 O2 Fe4 18.70(19) . . . . ?
N8 C10 C11 C12 0.5(7) . . . . ?
N9 Fe2 O1 Fe1 162.06(13) . . . . ?
N9 Fe2 O1 Fe3 -17.2(2) . . . . ?
N9 C15 C16 C17 0.4(10) . . . . ?
N9 C19 C20 N10 -0.7(6) . . . . ?
N9 C19 C20 N11 170.2(4) . . . . ?
N10 Fe2 O1 Fe1 89.42(14) . . . . ?
N10 Fe2 O1 Fe3 -89.83(18) . . . . ?
N10 C21 C22 N13 179.0(4) . . . . ?
N10 C21 C22 N14 1.0(7) . . . . ?
N11 N12 C21 N10 -4.0(5) . . . . ?
N11 N12 C21 C22 171.9(3) . . . . ?
N12 N11 C20 N10 1.2(5) . . . . ?
N12 N11 C20 C19 -170.0(4) . . . . ?
N12 C21 C22 N13 4.1(5) . . . . ?
N12 C21 C22 N14 -173.9(4) . . . . ?
N13 C23 C24 N16 171.7(4) . . . . ?
N13 C23 C24 C25 -7.0(7) . . . . ?
N14 N15 C23 N13 -0.4(4) . . . . ?
N14 N15 C23 C24 179.0(3) . . . . ?
N15 Fe5 O2 Fe1 5.74(13) . . . . ?
N15 Fe5 O2 Fe4 -173.36(16) . . . . ?
N15 N14 C22 N13 0.9(4) . . . . ?
N15 N14 C22 C21 178.9(4) . . . . ?
N15 C23 C24 N16 -7.5(5) . . . . ?
N15 C23 C24 C25 173.8(4) . . . . ?
N16 Fe5 O2 Fe1 -19.9(4) . . . . ?
N16 Fe5 O2 Fe4 161.0(3) . . . . ?
N16 C24 C25 C26 -0.5(7) . . . . ?
N17 Fe2 O1 Fe1 11.0(5) . . . . ?
N17 Fe2 O1 Fe3 -168.3(3) . . . . ?
N17 C29 C30 C31 1.3(11) . . . . ?
N17 C33 C34 N18 -174.8(4) . . . . ?
N17 C33 C34 N19 7.8(5) . . . . ?
N18 C35 C36 N21 175.2(4) . . . . ?
N18 C35 C36 N22 -10.3(6) . . . . ?
N19 Fe2 O1 Fe1 -9.03(15) . . . . ?
N19 Fe2 O1 Fe3 171.71(18) . . . . ?
N19 N20 C35 N18 0.0(4) . . . . ?
N19 N20 C35 C36 -170.0(4) . . . . ?
N20 N19 C34 N18 0.2(4) . . . . ?
N20 N19 C34 C33 178.1(3) . . . . ?
N20 C35 C36 N21 -15.2(7) . . . . ?
N20 C35 C36 N22 159.4(4) . . . . ?
N21 Fe4 O2 Fe1 -89.97(13) . . . . ?
N21 Fe4 O2 Fe5 89.14(16) . . . . ?
N21 C37 C38 N24 0.0(6) . . . . ?
N21 C37 C38 C39 179.5(4) . . . . ?
N22 N23 C37 N21 -1.8(5) . . . . ?
N22 N23 C37 C38 171.7(4) . . . . ?
N23 N22 C36 N21 2.4(5) . . . . ?
N23 N22 C36 C35 -173.0(4) . . . . ?
N23 C37 C38 N24 -173.2(4) . . . . ?
N23 C37 C38 C39 6.4(7) . . . . ?
N24 Fe4 O2 Fe1 -163.01(11) . . . . ?
N24 Fe4 O2 Fe5 16.10(19) . . . . ?
N24 C38 C39 C40 -2.0(7) . . . . ?
N25 Fe3 O1 Fe1 163.48(13) . . . . ?
N25 Fe3 O1 Fe2 -17.3(2) . . . . ?
N25 C43 C44 C45 -2.3(10) . . . . ?
N25 C47 C48 N26 -5.1(5) . . . . ?
N25 C47 C48 N27 166.1(4) . . . . ?
N26 Fe3 O1 Fe1 91.51(14) . . . . ?
N26 Fe3 O1 Fe2 -89.23(18) . . . . ?
N26 C49 C50 N29 -172.0(4) . . . . ?
N26 C49 C50 N30 11.4(7) . . . . ?
N27 N28 C49 N26 -1.9(4) . . . . ?
N27 N28 C49 C50 173.8(3) . . . . ?
N28 N27 C48 N26 1.4(5) . . . . ?
N28 N27 C48 C47 -170.1(4) . . . . ?
N28 C49 C50 N29 13.3(5) . . . . ?
N28 C49 C50 N30 -163.3(4) . . . . ?
N29 C51 C52 N32 -178.9(4) . . . . ?
N29 C51 C52 C53 4.0(8) . . . . ?
N30 N31 C51 N29 0.0(4) . . . . ?
N30 N31 C51 C52 176.8(3) . . . . ?
N31 Fe4 O2 Fe1 8.73(13) . . . . ?
N31 Fe4 O2 Fe5 -172.17(16) . . . . ?
N31 N30 C50 N29 1.0(4) . . . . ?
N31 N30 C50 C49 177.7(4) . . . . ?
N31 C51 C52 N32 4.9(5) . . . . ?
N31 C51 C52 C53 -172.2(5) . . . . ?
N32 Fe4 O2 Fe1 -16.0(4) . . . . ?
N32 Fe4 O2 Fe5 163.1(3) . . . . ?
N32 C52 C53 C54 0.9(9) . . . . ?
C1 N1 C5 C4 -1.3(7) . . . . ?
C1 N1 C5 C6 -179.0(4) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 0.7(8) . . . . ?
C3 C4 C5 C6 178.1(5) . . . . ?
C4 C5 C6 N2 13.2(7) . . . . ?
C4 C5 C6 N3 -166.1(4) . . . . ?
C5 N1 C1 C2 1.0(8) . . . . ?
C6 N2 C7 N4 -1.6(4) . . . . ?
C6 N2 C7 C8 172.1(3) . . . . ?
C6 N3 N4 Fe1 -169.9(2) . . . . ?
C6 N3 N4 C7 0.7(4) . . . . ?
C7 N2 C6 N3 2.1(4) . . . . ?
C7 N2 C6 C5 -177.2(4) . . . . ?
C8 N5 C9 N7 2.9(5) . . . . ?
C8 N5 C9 C10 -171.0(3) . . . . ?
C8 N6 N7 C9 0.0(5) . . . . ?
C9 N5 C8 N6 -2.8(4) . . . . ?
C9 N5 C8 C7 170.7(4) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C10 N8 C14 C13 -1.0(6) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 N8 0.4(8) . . . . ?
C14 N8 C10 C9 179.2(4) . . . . ?
C14 N8 C10 C11 0.6(6) . . . . ?
C15 N9 C19 C18 0.4(7) . . . . ?
C15 N9 C19 C20 -178.8(4) . . . . ?
C15 C16 C17 C18 -0.9(11) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C17 C18 C19 N9 -0.9(9) . . . . ?
C17 C18 C19 C20 178.2(6) . . . . ?
C18 C19 C20 N10 -179.9(5) . . . . ?
C18 C19 C20 N11 -9.0(8) . . . . ?
C19 N9 C15 C16 -0.1(8) . . . . ?
C20 N10 C21 N12 4.5(4) . . . . ?
C20 N10 C21 C22 -170.7(4) . . . . ?
C20 N11 N12 Fe6 -177.2(3) . . . 2_656 ?
C20 N11 N12 C21 1.6(5) . . . . ?
C21 N10 C20 N11 -3.5(5) . . . . ?
C21 N10 C20 C19 168.5(4) . . . . ?
C22 N13 C23 N15 0.9(4) . . . . ?
C22 N13 C23 C24 -178.4(4) . . . . ?
C22 N14 N15 Fe5 167.4(2) . . . . ?
C22 N14 N15 C23 -0.3(4) . . . . ?
C23 N13 C22 N14 -1.1(4) . . . . ?
C23 N13 C22 C21 -179.4(3) . . . . ?
C23 C24 C25 C26 178.1(4) . . . . ?
C24 N16 C28 C27 0.4(7) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
C26 C27 C28 N16 -1.1(9) . . . . ?
C28 N16 C24 C23 -178.3(4) . . . . ?
C28 N16 C24 C25 0.4(6) . . . . ?
C29 N17 C33 C32 -0.9(7) . . . . ?
C29 N17 C33 C34 -178.8(4) . . . . ?
C29 C30 C31 C32 -0.7(11) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C31 C32 C33 N17 1.4(8) . . . . ?
C31 C32 C33 C34 179.1(5) . . . . ?
C32 C33 C34 N18 7.3(7) . . . . ?
C32 C33 C34 N19 -170.1(4) . . . . ?
C33 N17 C29 C30 -0.5(9) . . . . ?
C34 N18 C35 N20 0.1(5) . . . . ?
C34 N18 C35 C36 171.2(4) . . . . ?
C34 N19 N20 Fe1 -172.8(2) . . . . ?
C34 N19 N20 C35 -0.2(4) . . . . ?
C35 N18 C34 N19 -0.2(4) . . . . ?
C35 N18 C34 C33 -177.7(4) . . . . ?
C36 N21 C37 N23 3.1(5) . . . . ?
C36 N21 C37 C38 -170.9(4) . . . . ?
C36 N22 N23 C37 -0.4(5) . . . . ?
C37 N21 C36 N22 -3.3(5) . . . . ?
C37 N21 C36 C35 171.4(4) . . . . ?
C37 C38 C39 C40 178.4(5) . . . . ?
C38 N24 C42 C41 -0.2(6) . . . . ?
C38 C39 C40 C41 1.8(8) . . . . ?
C39 C40 C41 C42 -0.9(8) . . . . ?
C40 C41 C42 N24 0.1(8) . . . . ?
C42 N24 C38 C37 -179.2(4) . . . . ?
C42 N24 C38 C39 1.2(6) . . . . ?
C43 N25 C47 C46 -1.5(7) . . . . ?
C43 N25 C47 C48 -179.1(4) . . . . ?
C43 C44 C45 C46 1.4(11) . . . . ?
C44 C45 C46 C47 -0.6(10) . . . . ?
C45 C46 C47 N25 0.7(8) . . . . ?
C45 C46 C47 C48 178.0(5) . . . . ?
C46 C47 C48 N26 177.4(4) . . . . ?
C46 C47 C48 N27 -11.4(7) . . . . ?
C47 N25 C43 C44 2.3(8) . . . . ?
C48 N26 C49 N28 2.6(4) . . . . ?
C48 N26 C49 C50 -172.4(4) . . . . ?
C48 N27 N28 Fe6 166.7(3) . . . . ?
C48 N27 N28 C49 0.3(4) . . . . ?
C49 N26 C48 N27 -2.5(5) . . . . ?
C49 N26 C48 C47 169.8(4) . . . . ?
C50 N29 C51 N31 0.6(4) . . . . ?
C50 N29 C51 C52 -175.8(4) . . . . ?
C50 N30 N31 Fe4 173.3(2) . . . . ?
C50 N30 N31 C51 -0.6(4) . . . . ?
C51 N29 C50 N30 -1.0(4) . . . . ?
C51 N29 C50 C49 -178.1(3) . . . . ?
C51 C52 C53 C54 177.7(5) . . . . ?
C52 N32 C56 C55 2.4(7) . . . . ?
C52 C53 C54 C55 2.0(10) . . . . ?
C53 C54 C55 C56 -2.6(9) . . . . ?
C54 C55 C56 N32 0.3(8) . . . . ?
C56 N32 C52 C51 179.8(4) . . . . ?
C56 N32 C52 C53 -3.1(7) . . . . ?
C58 C57 C59 C60 -175(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.099 -0.404 0.401 3478.1 608.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_fe52d               
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: The solvent molecules are disordered, which supposed to form hydrogen 
bond with water molecules have been removed by the SQUEEZE routine with the 
solvent mask method in Olex2 software.
;
_vrf_PLAT910_fe52d               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note  
RESPONSE: These low-angle reflections are probably missing due to the beam stop.
;
_vrf_PLAT934_fe52d               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: These are low-angle reflections that seem to be influenced by the
	beamstop. Removing the reflections from the refinement does not 
	noticeably influence the final result.
;
# end Validation Reply Form

