#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/86/4318664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4318664
loop_
_publ_author_name
'Liliya Simkhovich'
'Israel Goldberg'
'Zeev Gross'
_publ_section_title
;
 Iron(III) and Iron(IV) Corroles: Synthesis, Spectroscopy, Structures, and
 No Indications for Corrole Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5433
_journal_page_last               5439
_journal_paper_doi               10.1021/ic020118b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '2(C47 H18 N6 F15 Fe).1.5(C7 H16)'
_chemical_formula_sum            'C104.5 H60 F30 Fe2 N12'
_chemical_formula_weight         2165.34
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.3190(19)
_cell_angle_beta                 103.8850(17)
_cell_angle_gamma                93.244(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0800(5)
_cell_length_b                   16.6300(5)
_cell_length_c                   20.9740(8)
_cell_measurement_reflns_used    16319
_cell_measurement_temperature    115
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      1.85
_cell_volume                     4647.0(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 degree Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16319
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             2186
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         16319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.263
_refine_ls_shift/su_mean         0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0968P)²+3.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                9766
_reflns_number_total             16319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020118b_1.cif
_cod_data_source_block           Fe(tpfc)(pyr)2
_cod_original_formula_sum        'C104.50 H60 F30 Fe2 N12'
_cod_database_code               4318664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.36817(5) -0.08066(4) 0.30000(3) 0.02151(18) Uani 1 1 d . . .
F1 F 0.20654(19) 0.15211(15) 0.44528(14) 0.0358(7) Uani 1 1 d . . .
F2 F 0.0653(2) 0.21497(17) 0.50110(15) 0.0470(8) Uani 1 1 d . . .
F3 F -0.1068(2) 0.12176(19) 0.48320(16) 0.0500(8) Uani 1 1 d . . .
F4 F -0.1347(2) -0.03718(19) 0.41286(16) 0.0519(9) Uani 1 1 d . . .
F5 F 0.0085(2) -0.10234(17) 0.36053(15) 0.0442(8) Uani 1 1 d . . .
F6 F 0.1795(2) 0.05569(17) 0.07846(14) 0.0421(7) Uani 1 1 d . . .
F7 F 0.0754(2) 0.0271(2) -0.04941(15) 0.0539(9) Uani 1 1 d . . .
F8 F 0.0284(3) -0.1292(2) -0.12399(15) 0.0690(11) Uani 1 1 d . . .
F9 F 0.0887(3) -0.2581(2) -0.06735(17) 0.0746(12) Uani 1 1 d . . .
F10 F 0.1899(2) -0.23059(17) 0.06160(16) 0.0534(9) Uani 1 1 d . . .
F11 F 0.5815(3) -0.31685(19) 0.1953(2) 0.0731(11) Uani 1 1 d . . .
F12 F 0.7381(4) -0.3657(3) 0.1519(3) 0.128(2) Uani 1 1 d . . .
F13 F 0.8987(3) -0.2528(5) 0.1729(3) 0.153(3) Uani 1 1 d . . .
F14 F 0.8942(3) -0.0930(4) 0.2308(3) 0.140(2) Uani 1 1 d . . .
F15 F 0.7366(3) -0.0462(2) 0.27189(19) 0.0760(12) Uani 1 1 d . . .
C1 C 0.4163(3) -0.0883(2) 0.4352(2) 0.0216(10) Uani 1 1 d . . .
C2 C 0.3852(3) -0.0719(3) 0.4952(2) 0.0248(11) Uani 1 1 d . . .
H2 H 0.4187 -0.0814 0.5365 0.030 Uiso 1 1 calc R . .
C3 C 0.2968(3) -0.0395(3) 0.4817(2) 0.0259(11) Uani 1 1 d . . .
H3 H 0.2597 -0.0226 0.5121 0.031 Uiso 1 1 calc R . .
C4 C 0.2727(3) -0.0369(3) 0.4114(2) 0.0230(10) Uani 1 1 d . . .
C5 C 0.1904(3) -0.0103(3) 0.3699(2) 0.0241(11) Uani 1 1 d . . .
C6 C 0.1787(3) -0.0141(3) 0.3005(2) 0.0235(10) Uani 1 1 d . . .
C7 C 0.0921(3) 0.0009(3) 0.2537(2) 0.0288(11) Uani 1 1 d . . .
H7 H 0.0364 0.0216 0.2643 0.035 Uiso 1 1 calc R . .
C8 C 0.1068(3) -0.0208(3) 0.1910(2) 0.0251(11) Uani 1 1 d . . .
H8 H 0.0620 -0.0191 0.1509 0.030 Uiso 1 1 calc R . .
C9 C 0.2031(3) -0.0465(3) 0.1979(2) 0.0239(11) Uani 1 1 d . . .
C10 C 0.2499(3) -0.0737(3) 0.1465(2) 0.0247(11) Uani 1 1 d . . .
C11 C 0.3455(3) -0.0968(3) 0.1554(2) 0.0262(11) Uani 1 1 d . . .
C12 C 0.3972(4) -0.1215(3) 0.1051(2) 0.0322(12) Uani 1 1 d . . .
H12 H 0.3741 -0.1233 0.0594 0.039 Uiso 1 1 calc R . .
C13 C 0.4859(4) -0.1419(3) 0.1359(2) 0.0348(12) Uani 1 1 d . . .
H13 H 0.5348 -0.1597 0.1153 0.042 Uiso 1 1 calc R . .
C14 C 0.4906(4) -0.1310(3) 0.2068(2) 0.0278(11) Uani 1 1 d . . .
C15 C 0.5671(3) -0.1513(3) 0.2564(2) 0.0248(11) Uani 1 1 d . . .
C16 C 0.5629(3) -0.1459(3) 0.3236(2) 0.0249(11) Uani 1 1 d . . .
C17 C 0.6299(3) -0.1646(3) 0.3813(2) 0.0278(11) Uani 1 1 d . . .
H17 H 0.6905 -0.1845 0.3824 0.033 Uiso 1 1 calc R . .
C18 C 0.5877(3) -0.1476(3) 0.4343(2) 0.0290(11) Uani 1 1 d . . .
H18 H 0.6146 -0.1540 0.4778 0.035 Uiso 1 1 calc R . .
C19 C 0.4961(3) -0.1186(2) 0.4110(2) 0.0209(10) Uani 1 1 d . . .
N21 N 0.3455(3) -0.0668(2) 0.38520(18) 0.0219(8) Uani 1 1 d . . .
N22 N 0.2465(3) -0.0408(2) 0.26486(17) 0.0214(8) Uani 1 1 d . . .
N23 N 0.4042(3) -0.1016(2) 0.21685(17) 0.0215(8) Uani 1 1 d . . .
N24 N 0.4835(3) -0.1192(2) 0.34372(18) 0.0225(9) Uani 1 1 d . . .
C25 C 0.1117(3) 0.0230(3) 0.4004(2) 0.0232(10) Uani 1 1 d . . .
C26 C 0.1227(3) 0.1032(3) 0.4371(2) 0.0266(11) Uani 1 1 d . . .
C27 C 0.0519(4) 0.1371(3) 0.4654(2) 0.0304(11) Uani 1 1 d . . .
C28 C -0.0352(4) 0.0895(3) 0.4571(3) 0.0360(12) Uani 1 1 d . . .
C29 C -0.0488(4) 0.0093(3) 0.4207(3) 0.0373(13) Uani 1 1 d . . .
C30 C 0.0234(4) -0.0233(3) 0.3940(2) 0.0307(12) Uani 1 1 d . . .
C31 C 0.1897(3) -0.0863(3) 0.0752(2) 0.0303(12) Uani 1 1 d . . .
C32 C 0.1580(4) -0.0232(3) 0.0443(2) 0.0328(12) Uani 1 1 d . . .
C33 C 0.1036(4) -0.0367(3) -0.0219(3) 0.0391(13) Uani 1 1 d . . .
C34 C 0.0806(4) -0.1158(4) -0.0594(3) 0.0480(15) Uani 1 1 d . . .
C35 C 0.1104(4) -0.1802(4) -0.0308(3) 0.0479(15) Uani 1 1 d . . .
C36 C 0.1637(4) -0.1655(3) 0.0355(3) 0.0392(13) Uani 1 1 d . . .
C37 C 0.6551(4) -0.1797(3) 0.2361(2) 0.0330(12) Uani 1 1 d . . .
C38 C 0.6585(4) -0.2609(4) 0.2059(3) 0.0480(15) Uani 1 1 d . . .
C39 C 0.7398(6) -0.2863(5) 0.1833(4) 0.076(2) Uani 1 1 d . . .
C40 C 0.8194(6) -0.2300(8) 0.1937(4) 0.089(3) Uani 1 1 d . . .
C41 C 0.8178(5) -0.1494(7) 0.2224(4) 0.078(3) Uani 1 1 d . . .
C42 C 0.7368(4) -0.1260(4) 0.2433(3) 0.0533(17) Uani 1 1 d . . .
N43 N 0.2967(3) -0.1959(2) 0.27357(17) 0.0224(8) Uani 1 1 d . . .
C44 C 0.2047(3) -0.2103(3) 0.2812(2) 0.0266(11) Uani 1 1 d . . .
H44 H 0.1757 -0.1666 0.3010 0.032 Uiso 1 1 calc R . .
C45 C 0.1526(4) -0.2880(3) 0.2604(2) 0.0324(12) Uani 1 1 d . . .
H45 H 0.0893 -0.2958 0.2657 0.039 Uiso 1 1 calc R . .
C46 C 0.1946(4) -0.3532(3) 0.2319(2) 0.0349(13) Uani 1 1 d . . .
H46 H 0.1607 -0.4059 0.2179 0.042 Uiso 1 1 calc R . .
C47 C 0.2890(4) -0.3391(3) 0.2242(2) 0.0327(12) Uani 1 1 d . . .
H47 H 0.3195 -0.3821 0.2049 0.039 Uiso 1 1 calc R . .
C48 C 0.3365(4) -0.2599(3) 0.2457(2) 0.0285(11) Uani 1 1 d . . .
H48 H 0.3997 -0.2508 0.2404 0.034 Uiso 1 1 calc R . .
N49 N 0.4393(3) 0.0361(2) 0.32647(17) 0.0230(9) Uani 1 1 d . . .
C50 C 0.5292(3) 0.0510(3) 0.3157(2) 0.0249(11) Uani 1 1 d . . .
H50 H 0.5568 0.0077 0.2940 0.030 Uiso 1 1 calc R . .
C51 C 0.5815(4) 0.1292(3) 0.3361(2) 0.0309(12) Uani 1 1 d . . .
H51 H 0.6426 0.1380 0.3275 0.037 Uiso 1 1 calc R . .
C52 C 0.5418(4) 0.1936(3) 0.3693(2) 0.0305(12) Uani 1 1 d . . .
H52 H 0.5757 0.2462 0.3838 0.037 Uiso 1 1 calc R . .
C53 C 0.4502(3) 0.1779(3) 0.3805(2) 0.0266(11) Uani 1 1 d . . .
H53 H 0.4214 0.2200 0.4026 0.032 Uiso 1 1 calc R . .
C54 C 0.4022(3) 0.0991(3) 0.3585(2) 0.0252(11) Uani 1 1 d . . .
H54 H 0.3408 0.0893 0.3665 0.030 Uiso 1 1 calc R . .
Fe' Fe 0.33275(5) -0.58028(4) 0.30693(3) 0.02427(18) Uani 1 1 d . . .
F1' F 0.0352(3) -0.5387(2) 0.4297(2) 0.0793(13) Uani 1 1 d . . .
F2' F -0.1323(3) -0.5854(3) 0.4595(2) 0.1002(16) Uani 1 1 d . . .
F3' F -0.2210(2) -0.7410(3) 0.4101(2) 0.0776(12) Uani 1 1 d . . .
F4' F -0.1412(2) -0.8507(2) 0.33146(18) 0.0629(10) Uani 1 1 d . . .
F5' F 0.0291(2) -0.80646(17) 0.30362(17) 0.0550(9) Uani 1 1 d . . .
F6' F 0.1244(2) -0.72209(17) 0.06837(15) 0.0492(8) Uani 1 1 d . . .
F7' F 0.0245(3) -0.7408(2) -0.05974(15) 0.0634(10) Uani 1 1 d . . .
F8' F 0.0104(3) -0.6069(2) -0.11895(15) 0.0666(10) Uani 1 1 d . . .
F9' F 0.0972(2) -0.4566(2) -0.04651(15) 0.0547(9) Uani 1 1 d . . .
F10' F 0.1918(2) -0.43617(16) 0.08279(14) 0.0413(7) Uani 1 1 d . . .
F11' F 0.6519(3) -0.6140(2) 0.2029(2) 0.0714(11) Uani 1 1 d . . .
F12' F 0.8268(3) -0.5651(3) 0.1855(3) 0.1022(15) Uani 1 1 d . . .
F13' F 0.9274(3) -0.4177(4) 0.2595(3) 0.1219(19) Uani 1 1 d . . .
F14' F 0.8423(3) -0.3165(3) 0.3471(2) 0.1143(19) Uani 1 1 d . . .
F15' F 0.6634(3) -0.3637(2) 0.35852(17) 0.0656(11) Uani 1 1 d . . .
C1' C 0.3858(3) -0.6164(3) 0.4338(2) 0.0264(11) Uani 1 1 d . . .
C2' C 0.3500(4) -0.6427(3) 0.4850(2) 0.0298(11) Uani 1 1 d . . .
H2' H 0.3877 -0.6489 0.5263 0.036 Uiso 1 1 calc R . .
C3' C 0.2493(4) -0.6573(3) 0.4623(2) 0.0304(12) Uani 1 1 d . . .
H3' H 0.2064 -0.6753 0.4854 0.036 Uiso 1 1 calc R . .
C4' C 0.2219(3) -0.6396(3) 0.3956(2) 0.0270(11) Uani 1 1 d . . .
C5' C 0.1316(3) -0.6445(3) 0.3485(2) 0.0249(11) Uani 1 1 d . . .
C6' C 0.1202(3) -0.6240(3) 0.2860(2) 0.0266(11) Uani 1 1 d . . .
C7' C 0.0308(4) -0.6307(3) 0.2343(2) 0.0319(12) Uani 1 1 d . . .
H7' H -0.0320 -0.6467 0.2375 0.038 Uiso 1 1 calc R . .
C8' C 0.0531(4) -0.6096(3) 0.1799(2) 0.0312(12) Uani 1 1 d . . .
H8' H 0.0087 -0.6077 0.1396 0.037 Uiso 1 1 calc R . .
C9' C 0.1583(3) -0.5906(3) 0.1959(2) 0.0267(11) Uani 1 1 d . . .
C10' C 0.2143(3) -0.5701(3) 0.1532(2) 0.0270(11) Uani 1 1 d . . .
C11' C 0.3171(4) -0.5471(3) 0.1725(2) 0.0274(11) Uani 1 1 d . . .
C12' C 0.3784(4) -0.5232(3) 0.1331(2) 0.0322(12) Uani 1 1 d . . .
H12' H 0.3577 -0.5200 0.0881 0.039 Uiso 1 1 calc R . .
C13' C 0.4715(4) -0.5058(3) 0.1719(2) 0.0316(12) Uani 1 1 d . . .
H13' H 0.5259 -0.4874 0.1587 0.038 Uiso 1 1 calc R . .
C14' C 0.4720(3) -0.5206(3) 0.2368(2) 0.0279(11) Uani 1 1 d . . .
C15' C 0.5547(3) -0.5177(3) 0.2910(2) 0.0288(11) Uani 1 1 d . . .
C16' C 0.5498(3) -0.5425(3) 0.3506(2) 0.0285(11) Uani 1 1 d . . .
C17' C 0.6235(4) -0.5471(3) 0.4099(3) 0.0353(12) Uani 1 1 d . . .
H17' H 0.6907 -0.5329 0.4176 0.042 Uiso 1 1 calc R . .
C18' C 0.5781(4) -0.5759(3) 0.4533(3) 0.0340(12) Uani 1 1 d . . .
H18' H 0.6090 -0.5848 0.4955 0.041 Uiso 1 1 calc R . .
C19' C 0.4753(3) -0.5898(3) 0.4221(2) 0.0262(11) Uani 1 1 d . . .
N21' N 0.3069(3) -0.6158(2) 0.38061(18) 0.0225(8) Uani 1 1 d . . .
N22' N 0.1973(3) -0.5977(2) 0.26110(17) 0.0241(9) Uani 1 1 d . . .
N23' N 0.3745(3) -0.5432(2) 0.23661(18) 0.0250(9) Uani 1 1 d . . .
N24' N 0.4620(3) -0.5687(2) 0.36005(18) 0.0256(9) Uani 1 1 d . . .
C25' C 0.0396(3) -0.6706(3) 0.3663(2) 0.0299(11) Uani 1 1 d . . .
C26' C -0.0050(4) -0.6175(3) 0.4052(3) 0.0489(16) Uani 1 1 d . . .
C27' C -0.0925(5) -0.6400(4) 0.4209(3) 0.0611(19) Uani 1 1 d . . .
C28' C -0.1375(4) -0.7185(4) 0.3947(3) 0.0554(18) Uani 1 1 d . . .
C29' C -0.0956(4) -0.7736(3) 0.3560(3) 0.0421(14) Uani 1 1 d . . .
C30' C -0.0088(4) -0.7498(3) 0.3420(2) 0.0365(13) Uani 1 1 d . . .
C31' C 0.1626(3) -0.5786(3) 0.0813(2) 0.0299(11) Uani 1 1 d . . .
C32' C 0.1177(4) -0.6544(3) 0.0415(3) 0.0374(13) Uani 1 1 d . . .
C33' C 0.0663(4) -0.6649(3) -0.0243(3) 0.0437(14) Uani 1 1 d . . .
C34' C 0.0588(4) -0.5989(4) -0.0543(3) 0.0465(15) Uani 1 1 d . . .
C35' C 0.1040(4) -0.5219(4) -0.0175(3) 0.0405(13) Uani 1 1 d . . .
C36' C 0.1527(4) -0.5129(3) 0.0489(2) 0.0338(12) Uani 1 1 d . . .
C37' C 0.6532(4) -0.4915(3) 0.2831(3) 0.0366(13) Uani 1 1 d . . .
C38' C 0.6979(4) -0.5403(4) 0.2390(3) 0.0537(16) Uani 1 1 d . . .
C39' C 0.7879(5) -0.5159(5) 0.2310(4) 0.073(2) Uani 1 1 d . . .
C40' C 0.8394(5) -0.4422(6) 0.2681(4) 0.079(2) Uani 1 1 d . . .
C41' C 0.7971(5) -0.3919(5) 0.3121(4) 0.077(2) Uani 1 1 d . . .
C42' C 0.7037(4) -0.4155(4) 0.3179(3) 0.0490(16) Uani 1 1 d . . .
N43' N 0.3471(3) -0.6969(2) 0.26289(18) 0.0266(9) Uani 1 1 d . . .
C44' C 0.2766(4) -0.7596(3) 0.2546(2) 0.0305(12) Uani 1 1 d . . .
H44' H 0.2219 -0.7488 0.2712 0.037 Uiso 1 1 calc R . .
C45' C 0.2832(4) -0.8388(3) 0.2226(2) 0.0346(13) Uani 1 1 d . . .
H45' H 0.2335 -0.8804 0.2182 0.042 Uiso 1 1 calc R . .
C46' C 0.3623(4) -0.8569(3) 0.1972(3) 0.0368(13) Uani 1 1 d . . .
H46' H 0.3672 -0.9102 0.1752 0.044 Uiso 1 1 calc R . .
C47' C 0.4343(4) -0.7932(3) 0.2052(2) 0.0337(12) Uani 1 1 d . . .
H47' H 0.4891 -0.8031 0.1886 0.040 Uiso 1 1 calc R . .
C48' C 0.4246(4) -0.7151(3) 0.2381(2) 0.0313(12) Uani 1 1 d . . .
H48' H 0.4741 -0.6730 0.2433 0.038 Uiso 1 1 calc R . .
N49' N 0.3191(3) -0.4625(2) 0.35123(18) 0.0240(9) Uani 1 1 d . . .
C50' C 0.3913(4) -0.4012(3) 0.3614(2) 0.0300(12) Uani 1 1 d . . .
H50' H 0.4464 -0.4127 0.3457 0.036 Uiso 1 1 calc R . .
C51' C 0.3862(4) -0.3217(3) 0.3945(2) 0.0311(12) Uani 1 1 d . . .
H51' H 0.4379 -0.2811 0.4011 0.037 Uiso 1 1 calc R . .
C52' C 0.3047(4) -0.3023(3) 0.4179(2) 0.0322(12) Uani 1 1 d . . .
H52' H 0.3001 -0.2489 0.4399 0.039 Uiso 1 1 calc R . .
C53' C 0.2303(4) -0.3651(3) 0.4074(2) 0.0309(11) Uani 1 1 d . . .
H53' H 0.1739 -0.3544 0.4220 0.037 Uiso 1 1 calc R . .
C54' C 0.2403(4) -0.4434(3) 0.3753(2) 0.0279(11) Uani 1 1 d . . .
H54' H 0.1904 -0.4853 0.3698 0.033 Uiso 1 1 calc R . .
C55 C 0.6580(9) -0.2534(7) -0.0210(7) 0.150(5) Uani 1 1 d . . .
C56A C 0.6194(16) -0.1601(14) -0.0143(7) 0.100(7) Uani 0.50 1 d P . .
C56B C 0.695(2) -0.1848(12) 0.0252(13) 0.128(9) Uani 0.50 1 d P . .
C57 C 0.6781(8) -0.1062(7) 0.0402(6) 0.113(4) Uani 1 1 d . . .
C58A C 0.702(2) -0.039(2) 0.0912(17) 0.154(10) Uani 0.50 1 d P . .
C58B C 0.6485(13) -0.0206(10) 0.0511(8) 0.069(4) Uani 0.50 1 d P . .
C59 C 0.6986(11) 0.0465(9) 0.1138(7) 0.155(5) Uani 1 1 d . . .
C60A C 0.671(3) 0.138(2) 0.1109(12) 0.206(16) Uani 0.50 1 d P . .
C60B C 0.713(3) 0.1147(16) 0.153(2) 0.25(2) Uani 0.50 1 d P . .
C61 C 0.7368(9) 0.1896(7) 0.1765(6) 0.135(4) Uani 1 1 d . . .
C62 C 0.4922(8) 0.5465(5) 0.0098(5) 0.109(3) Uani 1 1 d . . .
C63 C 0.3773(10) 0.5570(8) -0.0322(5) 0.150(5) Uani 1 1 d . . .
C64 C 0.3738(16) 0.6539(11) -0.0051(11) 0.225(10) Uani 1 1 d . . .
C65 C 0.312(3) 0.6774(18) -0.0337(17) 0.170(12) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N21 Fe N24 81.82(16) . . ?
N21 Fe N23 173.20(16) . . ?
N24 Fe N23 91.46(16) . . ?
N21 Fe N22 91.69(16) . . ?
N24 Fe N22 173.47(15) . . ?
N23 Fe N22 95.01(16) . . ?
N21 Fe N43 90.71(14) . . ?
N24 Fe N43 90.94(14) . . ?
N23 Fe N43 88.35(14) . . ?
N22 Fe N43 88.48(14) . . ?
N21 Fe N49 89.26(14) . . ?
N24 Fe N49 89.50(14) . . ?
N23 Fe N49 91.74(14) . . ?
N22 Fe N49 91.07(14) . . ?
N43 Fe N49 179.54(16) . . ?
N21 C1 C2 108.0(4) . . ?
N21 C1 C19 111.8(4) . . ?
C2 C1 C19 140.2(4) . . ?
C3 C2 C1 108.0(4) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N21 C4 C5 120.1(4) . . ?
N21 C4 C3 108.2(4) . . ?
C5 C4 C3 131.7(4) . . ?
C6 C5 C4 123.4(4) . . ?
C6 C5 C25 117.8(4) . . ?
C4 C5 C25 118.8(4) . . ?
N22 C6 C5 125.1(4) . . ?
N22 C6 C7 108.3(4) . . ?
C5 C6 C7 126.4(4) . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N22 C9 C10 123.3(4) . . ?
N22 C9 C8 108.9(4) . . ?
C10 C9 C8 127.8(4) . . ?
C11 C10 C9 126.2(4) . . ?
C11 C10 C31 116.1(4) . . ?
C9 C10 C31 117.5(4) . . ?
N23 C11 C10 123.2(4) . . ?
N23 C11 C12 108.8(4) . . ?
C10 C11 C12 128.0(4) . . ?
C13 C12 C11 107.9(4) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.5(5) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.2 . . ?
N23 C14 C15 125.9(4) . . ?
N23 C14 C13 107.8(4) . . ?
C15 C14 C13 126.1(5) . . ?
C16 C15 C14 123.1(4) . . ?
C16 C15 C37 119.0(4) . . ?
C14 C15 C37 117.9(4) . . ?
N24 C16 C15 120.2(4) . . ?
N24 C16 C17 107.1(4) . . ?
C15 C16 C17 132.6(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.8(4) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N24 C19 C18 107.7(4) . . ?
N24 C19 C1 112.1(4) . . ?
C18 C19 C1 140.2(4) . . ?
C4 N21 C1 109.1(4) . . ?
C4 N21 Fe 133.5(3) . . ?
C1 N21 Fe 117.4(3) . . ?
C9 N22 C6 107.6(4) . . ?
C9 N22 Fe 125.4(3) . . ?
C6 N22 Fe 126.2(3) . . ?
C11 N23 C14 108.0(4) . . ?
C11 N23 Fe 125.9(3) . . ?
C14 N23 Fe 125.9(3) . . ?
C16 N24 C19 109.9(4) . . ?
C16 N24 Fe 133.2(3) . . ?
C19 N24 Fe 116.9(3) . . ?
C26 C25 C30 115.8(4) . . ?
C26 C25 C5 121.2(4) . . ?
C30 C25 C5 122.9(4) . . ?
F1 C26 C27 117.3(4) . . ?
F1 C26 C25 119.3(4) . . ?
C27 C26 C25 123.5(4) . . ?
F2 C27 C28 119.2(4) . . ?
F2 C27 C26 121.9(4) . . ?
C28 C27 C26 118.9(4) . . ?
F3 C28 C27 120.2(4) . . ?
F3 C28 C29 120.6(4) . . ?
C27 C28 C29 119.2(5) . . ?
F4 C29 C30 120.4(5) . . ?
F4 C29 C28 118.9(5) . . ?
C30 C29 C28 120.7(4) . . ?
F5 C30 C29 118.9(4) . . ?
F5 C30 C25 119.2(4) . . ?
C29 C30 C25 121.9(4) . . ?
C32 C31 C36 115.7(4) . . ?
C32 C31 C10 124.2(4) . . ?
C36 C31 C10 120.1(5) . . ?
F6 C32 C31 120.3(4) . . ?
F6 C32 C33 116.9(4) . . ?
C31 C32 C33 122.9(5) . . ?
F7 C33 C34 120.4(5) . . ?
F7 C33 C32 120.2(5) . . ?
C34 C33 C32 119.4(5) . . ?
F8 C34 C35 120.7(5) . . ?
F8 C34 C33 119.6(6) . . ?
C35 C34 C33 119.7(5) . . ?
F9 C35 C34 120.2(5) . . ?
F9 C35 C36 119.7(6) . . ?
C34 C35 C36 120.1(5) . . ?
F10 C36 C35 117.9(5) . . ?
F10 C36 C31 119.8(4) . . ?
C35 C36 C31 122.3(5) . . ?
C42 C37 C38 116.1(5) . . ?
C42 C37 C15 121.7(5) . . ?
C38 C37 C15 122.1(4) . . ?
F11 C38 C37 120.3(5) . . ?
F11 C38 C39 118.0(6) . . ?
C37 C38 C39 121.7(6) . . ?
F12 C39 C40 121.5(8) . . ?
F12 C39 C38 119.5(8) . . ?
C40 C39 C38 119.0(7) . . ?
F13 C40 C41 119.1(10) . . ?
F13 C40 C39 120.2(10) . . ?
C41 C40 C39 120.6(7) . . ?
F14 C41 C40 121.2(8) . . ?
F14 C41 C42 119.7(9) . . ?
C40 C41 C42 119.1(7) . . ?
F15 C42 C41 118.3(6) . . ?
F15 C42 C37 118.3(5) . . ?
C41 C42 C37 123.4(7) . . ?
C48 N43 C44 117.5(4) . . ?
C48 N43 Fe 121.3(3) . . ?
C44 N43 Fe 121.2(3) . . ?
N43 C44 C45 122.1(4) . . ?
N43 C44 H44 118.9 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 118.5(4) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 118.7(5) . . ?
C48 C47 H47 120.6 . . ?
C46 C47 H47 120.7 . . ?
N43 C48 C47 123.4(5) . . ?
N43 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C54 N49 C50 117.6(4) . . ?
C54 N49 Fe 121.5(3) . . ?
C50 N49 Fe 120.8(3) . . ?
N49 C50 C51 122.1(4) . . ?
N49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C52 C51 C50 119.3(4) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 118.4(4) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C54 C53 C52 119.2(4) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
N49 C54 C53 123.4(4) . . ?
N49 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
N21' Fe' N24' 81.69(16) . . ?
N21' Fe' N22' 91.45(15) . . ?
N24' Fe' N22' 173.11(16) . . ?
N21' Fe' N23' 173.56(16) . . ?
N24' Fe' N23' 91.89(16) . . ?
N22' Fe' N23' 94.96(15) . . ?
N21' Fe' N43' 90.96(15) . . ?
N24' Fe' N43' 90.44(16) . . ?
N22' Fe' N43' 89.04(15) . . ?
N23' Fe' N43' 88.59(15) . . ?
N21' Fe' N49' 89.26(15) . . ?
N24' Fe' N49' 89.34(15) . . ?
N22' Fe' N49' 91.21(15) . . ?
N23' Fe' N49' 91.16(15) . . ?
N43' Fe' N49' 179.65(16) . . ?
N21' C1' C19' 112.1(4) . . ?
N21' C1' C2' 108.4(4) . . ?
C19' C1' C2' 139.5(4) . . ?
C3' C2' C1' 107.4(4) . . ?
C3' C2' H2' 126.3 . . ?
C1' C2' H2' 126.3 . . ?
C2' C3' C4' 107.5(4) . . ?
C2' C3' H3' 126.2 . . ?
C4' C3' H3' 126.2 . . ?
N21' C4' C5' 119.9(4) . . ?
N21' C4' C3' 107.1(4) . . ?
C5' C4' C3' 133.0(4) . . ?
C6' C5' C4' 124.4(4) . . ?
C6' C5' C25' 116.8(4) . . ?
C4' C5' C25' 118.7(4) . . ?
C5' C6' N22' 124.9(4) . . ?
C5' C6' C7' 127.4(4) . . ?
N22' C6' C7' 107.6(4) . . ?
C8' C7' C6' 108.4(4) . . ?
C8' C7' H7' 125.8 . . ?
C6' C7' H7' 125.8 . . ?
C7' C8' C9' 107.4(4) . . ?
C7' C8' H8' 126.3 . . ?
C9' C8' H8' 126.3 . . ?
N22' C9' C10' 124.4(4) . . ?
N22' C9' C8' 108.5(4) . . ?
C10' C9' C8' 127.0(4) . . ?
C9' C10' C11' 125.0(4) . . ?
C9' C10' C31' 117.3(4) . . ?
C11' C10' C31' 117.6(4) . . ?
N23' C11' C10' 123.0(4) . . ?
N23' C11' C12' 108.6(4) . . ?
C10' C11' C12' 128.4(4) . . ?
C13' C12' C11' 108.4(4) . . ?
C13' C12' H12' 125.8 . . ?
C11' C12' H12' 125.8 . . ?
C12' C13' C14' 108.0(4) . . ?
C12' C13' H13' 126.0 . . ?
C14' C13' H13' 126.0 . . ?
N23' C14' C15' 125.0(4) . . ?
N23' C14' C13' 107.7(4) . . ?
C15' C14' C13' 127.3(4) . . ?
C16' C15' C14' 123.6(4) . . ?
C16' C15' C37' 118.2(4) . . ?
C14' C15' C37' 118.1(4) . . ?
N24' C16' C15' 120.8(4) . . ?
N24' C16' C17' 106.5(4) . . ?
C15' C16' C17' 132.6(4) . . ?
C18' C17' C16' 108.6(4) . . ?
C18' C17' H17' 125.7 . . ?
C16' C17' H17' 125.7 . . ?
C17' C18' C19' 107.4(5) . . ?
C17' C18' H18' 126.3 . . ?
C19' C18' H18' 126.3 . . ?
N24' C19' C1' 112.1(4) . . ?
N24' C19' C18' 106.9(4) . . ?
C1' C19' C18' 141.1(4) . . ?
C4' N21' C1' 109.5(4) . . ?
C4' N21' Fe' 133.0(3) . . ?
C1' N21' Fe' 117.4(3) . . ?
C9' N22' C6' 108.0(4) . . ?
C9' N22' Fe' 125.7(3) . . ?
C6' N22' Fe' 126.3(3) . . ?
C11' N23' C14' 107.2(4) . . ?
C11' N23' Fe' 126.1(3) . . ?
C14' N23' Fe' 125.9(3) . . ?
C16' N24' C19' 110.6(4) . . ?
C16' N24' Fe' 132.7(3) . . ?
C19' N24' Fe' 116.7(3) . . ?
C26' C25' C30' 115.2(4) . . ?
C26' C25' C5' 122.5(4) . . ?
C30' C25' C5' 122.2(4) . . ?
F1' C26' C25' 119.5(4) . . ?
F1' C26' C27' 117.0(5) . . ?
C25' C26' C27' 123.4(5) . . ?
F2' C27' C28' 120.6(5) . . ?
F2' C27' C26' 120.7(5) . . ?
C28' C27' C26' 118.7(6) . . ?
F3' C28' C29' 120.8(5) . . ?
F3' C28' C27' 119.1(6) . . ?
C29' C28' C27' 120.0(5) . . ?
F4' C29' C28' 118.6(5) . . ?
F4' C29' C30' 121.4(5) . . ?
C28' C29' C30' 120.0(5) . . ?
F5' C30' C29' 117.5(4) . . ?
F5' C30' C25' 119.8(4) . . ?
C29' C30' C25' 122.7(5) . . ?
C32' C31' C36' 114.8(4) . . ?
C32' C31' C10' 121.3(4) . . ?
C36' C31' C10' 123.8(4) . . ?
F6' C32' C33' 117.5(4) . . ?
F6' C32' C31' 119.1(4) . . ?
C33' C32' C31' 123.5(5) . . ?
F7' C33' C34' 120.2(5) . . ?
F7' C33' C32' 119.9(5) . . ?
C34' C33' C32' 119.9(5) . . ?
F8' C34' C33' 121.6(5) . . ?
F8' C34' C35' 119.1(5) . . ?
C33' C34' C35' 119.2(5) . . ?
F9' C35' C36' 120.6(5) . . ?
F9' C35' C34' 119.8(5) . . ?
C36' C35' C34' 119.5(5) . . ?
F10' C36' C35' 116.8(4) . . ?
F10' C36' C31' 120.2(4) . . ?
C35' C36' C31' 123.0(4) . . ?
C42' C37' C38' 116.7(5) . . ?
C42' C37' C15' 121.1(5) . . ?
C38' C37' C15' 122.1(4) . . ?
F11' C38' C39' 118.1(6) . . ?
F11' C38' C37' 119.6(5) . . ?
C39' C38' C37' 122.3(6) . . ?
C38' C39' F12' 119.8(7) . . ?
C38' C39' C40' 120.4(7) . . ?
F12' C39' C40' 119.9(6) . . ?
F13' C40' C39' 120.3(8) . . ?
F13' C40' C41' 120.7(7) . . ?
C39' C40' C41' 118.9(6) . . ?
F14' C41' C40' 121.2(6) . . ?
F14' C41' C42' 118.2(8) . . ?
C40' C41' C42' 120.4(6) . . ?
F15' C42' C37' 120.1(5) . . ?
F15' C42' C41' 118.8(6) . . ?
C37' C42' C41' 121.1(7) . . ?
C48' N43' C44' 117.0(4) . . ?
C48' N43' Fe' 121.7(3) . . ?
C44' N43' Fe' 121.2(3) . . ?
N43' C44' C45' 122.2(5) . . ?
N43' C44' H44' 118.9 . . ?
C45' C44' H44' 118.9 . . ?
C46' C45' C44' 120.6(4) . . ?
C46' C45' H45' 119.7 . . ?
C44' C45' H45' 119.7 . . ?
C45' C46' C47' 117.6(4) . . ?
C45' C46' H46' 121.2 . . ?
C47' C46' H46' 121.2 . . ?
C48' C47' C46' 119.7(5) . . ?
C48' C47' H47' 120.1 . . ?
C46' C47' H47' 120.2 . . ?
N43' C48' C47' 123.0(4) . . ?
N43' C48' H48' 118.5 . . ?
C47' C48' H48' 118.5 . . ?
C50' N49' C54' 117.1(4) . . ?
C50' N49' Fe' 121.1(3) . . ?
C54' N49' Fe' 121.7(3) . . ?
N49' C50' C51' 122.2(5) . . ?
N49' C50' H50' 118.9 . . ?
C51' C50' H50' 118.9 . . ?
C50' C51' C52' 120.4(4) . . ?
C50' C51' H51' 119.8 . . ?
C52' C51' H51' 119.8 . . ?
C51' C52' C53' 117.6(4) . . ?
C51' C52' H52' 121.2 . . ?
C53' C52' H52' 121.2 . . ?
C54' C53' C52' 119.5(5) . . ?
C54' C53' H53' 120.2 . . ?
C52' C53' H53' 120.3 . . ?
N49' C54' C53' 123.2(4) . . ?
N49' C54' H54' 118.4 . . ?
C53' C54' H54' 118.4 . . ?
C56B C55 C56A 50.8(13) . . ?
C56B C56A C57 59.4(12) . . ?
C56B C56A C55 51.4(14) . . ?
C57 C56A C55 110.8(17) . . ?
C56A C56B C55 78(2) . . ?
C56A C56B C57 61.9(16) . . ?
C55 C56B C57 140(3) . . ?
C56B C57 C58A 141(2) . . ?
C56B C57 C56A 58.7(14) . . ?
C58A C57 C56A 157(2) . . ?
C56B C57 C58B 173.5(19) . . ?
C58A C57 C58B 44.9(13) . . ?
C56A C57 C58B 114.9(17) . . ?
C58B C58A C57 75(2) . . ?
C58B C58A C59 74(3) . . ?
C57 C58A C59 148(3) . . ?
C58A C58B C57 60(2) . . ?
C58A C58B C59 63(2) . . ?
C57 C58B C59 122.7(16) . . ?
C60B C59 C58A 159(3) . . ?
C60B C59 C60A 43(3) . . ?
C58A C59 C60A 158(2) . . ?
C60B C59 C58B 157(3) . . ?
C58A C59 C58B 43.2(12) . . ?
C60A C59 C58B 115.5(18) . . ?
C60B C60A C59 51(2) . . ?
C60B C60A C61 53.4(19) . . ?
C59 C60A C61 103(2) . . ?
C60A C60B C61 82(4) . . ?
C60A C60B C59 86(4) . . ?
C61 C60B C59 160(4) . . ?
C60B C61 C60A 45(3) . . ?
C62 C62 C63 107.1(11) 2_665 . ?
C64 C63 C62 100.2(11) . . ?
C65 C64 C63 113(3) . . ?
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
Fe N21 1.862(4) . ?
Fe N24 1.876(4) . ?
Fe N23 1.904(4) . ?
Fe N22 1.906(4) . ?
Fe N43 2.022(3) . ?
Fe N49 2.042(3) . ?
F1 C26 1.350(5) . ?
F2 C27 1.341(5) . ?
F3 C28 1.347(6) . ?
F4 C29 1.355(5) . ?
F5 C30 1.342(5) . ?
F6 C32 1.344(5) . ?
F7 C33 1.340(6) . ?
F8 C34 1.345(6) . ?
F9 C35 1.346(6) . ?
F10 C36 1.338(6) . ?
F11 C38 1.333(6) . ?
F12 C39 1.351(9) . ?
F13 C40 1.341(8) . ?
F14 C41 1.341(8) . ?
F15 C42 1.346(7) . ?
C1 N21 1.381(6) . ?
C1 C2 1.411(6) . ?
C1 C19 1.417(6) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.442(6) . ?
C3 H3 0.9300 . ?
C4 N21 1.350(6) . ?
C4 C5 1.422(6) . ?
C5 C6 1.413(6) . ?
C5 C25 1.488(6) . ?
C6 N22 1.388(6) . ?
C6 C7 1.439(6) . ?
C7 C8 1.362(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(6) . ?
C8 H8 0.9300 . ?
C9 N22 1.373(5) . ?
C9 C10 1.408(6) . ?
C10 C11 1.401(7) . ?
C10 C31 1.499(6) . ?
C11 N23 1.373(6) . ?
C11 C12 1.429(7) . ?
C12 C13 1.356(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.446(7) . ?
C13 H13 0.9300 . ?
C14 N23 1.383(6) . ?
C14 C15 1.413(7) . ?
C15 C16 1.411(6) . ?
C15 C37 1.476(7) . ?
C16 N24 1.354(6) . ?
C16 C17 1.444(6) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(6) . ?
C18 H18 0.9300 . ?
C19 N24 1.378(5) . ?
C25 C26 1.382(6) . ?
C25 C30 1.388(6) . ?
C26 C27 1.372(7) . ?
C27 C28 1.376(7) . ?
C28 C29 1.378(7) . ?
C29 C30 1.363(7) . ?
C31 C32 1.380(7) . ?
C31 C36 1.390(6) . ?
C32 C33 1.383(7) . ?
C33 C34 1.370(7) . ?
C34 C35 1.365(8) . ?
C35 C36 1.378(7) . ?
C37 C42 1.376(7) . ?
C37 C38 1.382(7) . ?
C38 C39 1.397(9) . ?
C39 C40 1.366(12) . ?
C40 C41 1.362(11) . ?
C41 C42 1.365(10) . ?
N43 C48 1.330(6) . ?
N43 C44 1.357(6) . ?
C44 C45 1.384(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.368(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
N49 C54 1.332(6) . ?
N49 C50 1.357(6) . ?
C50 C51 1.392(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(6) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
Fe' N21' 1.864(4) . ?
Fe' N24' 1.869(4) . ?
Fe' N22' 1.896(4) . ?
Fe' N23' 1.906(4) . ?
Fe' N43' 2.022(4) . ?
Fe' N49' 2.038(4) . ?
F1' C26' 1.347(6) . ?
F2' C27' 1.335(7) . ?
F3' C28' 1.345(6) . ?
F4' C29' 1.346(6) . ?
F5' C30' 1.336(6) . ?
F6' C32' 1.352(6) . ?
F7' C33' 1.353(6) . ?
F8' C34' 1.339(6) . ?
F9' C35' 1.343(6) . ?
F10' C36' 1.346(5) . ?
F11' C38' 1.344(6) . ?
F12' C39' 1.369(8) . ?
F13' C40' 1.347(7) . ?
F14' C41' 1.357(8) . ?
F15' C42' 1.338(7) . ?
C1' N21' 1.374(6) . ?
C1' C19' 1.404(7) . ?
C1' C2' 1.422(6) . ?
C2' C3' 1.374(7) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.452(6) . ?
C3' H3' 0.9300 . ?
C4' N21' 1.365(6) . ?
C4' C5' 1.398(6) . ?
C5' C6' 1.393(6) . ?
C5' C25' 1.496(6) . ?
C6' N22' 1.395(6) . ?
C6' C7' 1.434(6) . ?
C7' C8' 1.357(7) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.440(7) . ?
C8' H8' 0.9300 . ?
C9' N22' 1.376(6) . ?
C9' C10' 1.404(6) . ?
C10' C11' 1.415(7) . ?
C10' C31' 1.483(6) . ?
C11' N23' 1.380(6) . ?
C11' C12' 1.420(6) . ?
C12' C13' 1.349(7) . ?
C12' H12' 0.9300 . ?
C13' C14' 1.429(7) . ?
C13' H13' 0.9300 . ?
C14' N23' 1.402(6) . ?
C14' C15' 1.410(7) . ?
C15' C16' 1.407(7) . ?
C15' C37' 1.487(7) . ?
C16' N24' 1.359(6) . ?
C16' C17' 1.433(7) . ?
C17' C18' 1.373(7) . ?
C17' H17' 0.9300 . ?
C18' C19' 1.424(7) . ?
C18' H18' 0.9300 . ?
C19' N24' 1.386(6) . ?
C25' C26' 1.366(7) . ?
C25' C30' 1.389(6) . ?
C26' C27' 1.398(8) . ?
C27' C28' 1.365(8) . ?
C28' C29' 1.359(8) . ?
C29' C30' 1.378(7) . ?
C31' C32' 1.390(6) . ?
C31' C36' 1.393(7) . ?
C32' C33' 1.367(7) . ?
C33' C34' 1.366(8) . ?
C34' C35' 1.387(8) . ?
C35' C36' 1.371(7) . ?
C37' C42' 1.386(7) . ?
C37' C38' 1.398(8) . ?
C38' C39' 1.367(8) . ?
C39' C40' 1.374(10) . ?
C40' C41' 1.385(11) . ?
C41' C42' 1.391(8) . ?
N43' C48' 1.342(6) . ?
N43' C44' 1.354(6) . ?
C44' C45' 1.375(6) . ?
C44' H44' 0.9300 . ?
C45' C46' 1.369(7) . ?
C45' H45' 0.9300 . ?
C46' C47' 1.380(7) . ?
C46' H46' 0.9300 . ?
C47' C48' 1.376(6) . ?
C47' H47' 0.9300 . ?
C48' H48' 0.9300 . ?
N49' C50' 1.346(5) . ?
N49' C54' 1.354(6) . ?
C50' C51' 1.381(6) . ?
C50' H50' 0.9300 . ?
C51' C52' 1.382(7) . ?
C51' H51' 0.9300 . ?
C52' C53' 1.383(6) . ?
C52' H52' 0.9300 . ?
C53' C54' 1.376(6) . ?
C53' H53' 0.9300 . ?
C54' H54' 0.9300 . ?
C55 C56B 1.33(2) . ?
C55 C56A 1.66(3) . ?
C56A C56B 1.32(3) . ?
C56A C57 1.362(19) . ?
C56B C57 1.33(2) . ?
C57 C58A 1.35(4) . ?
C57 C58B 1.50(2) . ?
C58A C58B 1.09(3) . ?
C58A C59 1.42(4) . ?
C58B C59 1.54(2) . ?
C59 C60B 1.24(3) . ?
C59 C60A 1.60(4) . ?
C60A C60B 1.09(6) . ?
C60A C61 1.53(3) . ?
C60B C61 1.24(2) . ?
C62 C62 1.563(18) 2_665 ?
C62 C63 1.683(15) . ?
C63 C64 1.607(19) . ?
C64 C65 1.08(4) . ?
