#------------------------------------------------------------------------------
#$Date: 2019-06-21 10:31:28 +0300 (Fri, 21 Jun 2019) $
#$Revision: 216452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551831.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_1551831
loop_
_publ_author_name
'Michael S. Inkpen'
'Stefan Scheerer'
'Michael Linseis'
'Andrew J. P. White'
'Rainer F. Winter'
'Tim Albrecht'
'Nicholas J. Long'
_publ_section_title
;
 Oligomeric ferrocene rings
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              825
_journal_page_last               830
_journal_paper_doi               10.1038/nchem.2553
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C60 H48 Fe6, 2(C7 H8)'
_chemical_formula_sum            'C74 H64 Fe6'
_chemical_formula_weight         1288.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                94.319(6)
_cell_angle_beta                 99.791(6)
_cell_angle_gamma                98.987(6)
_cell_formula_units_Z            1
_cell_length_a                   7.4131(6)
_cell_length_b                   13.2070(9)
_cell_length_c                   14.5753(10)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      3.0670
_cell_volume                     1381.32(18)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7869
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.802
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.647
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       needles
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0375
_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)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4274
_reflns_number_total             5238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2553-s3.cif
_cod_data_source_block           cyclo[6]-toluene
_cod_original_cell_volume        1381.31(18)
_cod_database_code               1551831
_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. 
;
loop_
_space_group_symop_operation_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_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 0.56422(6) 0.65607(3) 0.14834(3) 0.02380(11) Uani 1 1 d . . . . .
Fe2 Fe 0.22757(6) 0.34930(3) 0.27782(3) 0.02243(11) Uani 1 1 d . . . . .
Fe3 Fe 0.07428(6) 0.21227(3) 0.53175(3) 0.02222(11) Uani 1 1 d . . . . .
C1 C 0.7695(4) 0.7385(2) 0.2515(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.7639(5) 0.7866(3) 0.1666(2) 0.0341(7) Uani 1 1 d . . . . .
H2A H 0.7408 0.8582 0.1582 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7952(5) 0.7138(3) 0.0953(2) 0.0399(8) Uani 1 1 d . . . . .
H3A H 0.7982 0.7257 0.0286 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8199(5) 0.6217(3) 0.1365(2) 0.0368(7) Uani 1 1 d . . . . .
H4A H 0.8432 0.5571 0.1034 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8033(4) 0.6359(2) 0.2320(2) 0.0303(6) Uani 1 1 d . . . . .
H5A H 0.8143 0.5836 0.2778 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3623(4) 0.5494(2) 0.1834(2) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.3706(4) 0.5311(2) 0.0862(2) 0.0290(6) Uani 1 1 d . . . . .
H7A H 0.3972 0.4667 0.0545 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3366(5) 0.6211(3) 0.0427(2) 0.0344(7) Uani 1 1 d . . . . .
H8A H 0.3354 0.6307 -0.0248 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3058(4) 0.6954(3) 0.1119(2) 0.0344(7) Uani 1 1 d . . . . .
H9A H 0.2795 0.7661 0.1016 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3213(4) 0.6517(2) 0.1985(2) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.3077 0.6865 0.2597 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3995(4) 0.4793(2) 0.2542(2) 0.0252(6) Uani 1 1 d . . . . .
C12 C 0.4834(4) 0.3894(2) 0.2441(2) 0.0295(6) Uani 1 1 d . . . . .
H12A H 0.5232 0.3626 0.1861 0.035 Uiso 1 1 calc R U . . .
C13 C 0.5007(4) 0.3447(3) 0.3295(2) 0.0333(7) Uani 1 1 d . . . . .
H13A H 0.5545 0.2812 0.3421 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4262(4) 0.4050(3) 0.3942(2) 0.0323(7) Uani 1 1 d . . . . .
H14A H 0.4187 0.3913 0.4601 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3623(4) 0.4880(2) 0.3478(2) 0.0292(6) Uani 1 1 d . . . . .
H15A H 0.3023 0.5426 0.3757 0.035 Uiso 1 1 calc R U . . .
C16 C -0.0064(4) 0.2731(2) 0.3183(2) 0.0260(6) Uani 1 1 d . . . . .
C17 C 0.0747(4) 0.2028(2) 0.2651(2) 0.0309(6) Uani 1 1 d . . . . .
H17A H 0.1217 0.1403 0.2873 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0802(5) 0.2386(3) 0.1754(2) 0.0362(7) Uani 1 1 d . . . . .
H18A H 0.1303 0.2050 0.1236 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0030(5) 0.3305(3) 0.1726(2) 0.0380(8) Uani 1 1 d . . . . .
H19A H -0.0120 0.3725 0.1184 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0500(4) 0.3519(2) 0.2604(2) 0.0308(7) Uani 1 1 d . . . . .
H20A H -0.1078 0.4121 0.2786 0.037 Uiso 1 1 calc R U . . .
C21 C -0.0562(4) 0.2626(2) 0.4108(2) 0.0254(6) Uani 1 1 d . . . . .
C22 C -0.0239(5) 0.3409(2) 0.4883(2) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.0509 0.4115 0.4922 0.037 Uiso 1 1 calc R U . . .
C23 C -0.1175(5) 0.3000(3) 0.5591(3) 0.0379(7) Uani 1 1 d . . . . .
H23A H -0.1200 0.3373 0.6210 0.046 Uiso 1 1 calc R U . . .
C24 C -0.2053(4) 0.1974(3) 0.5264(3) 0.0375(8) Uani 1 1 d . . . . .
H24A H -0.2807 0.1498 0.5612 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1672(4) 0.1739(3) 0.4360(2) 0.0308(6) Uani 1 1 d . . . . .
H25A H -0.2105 0.1065 0.3963 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2498(4) 0.2120(2) 0.6576(2) 0.0228(5) Uani 1 1 d . . . . .
C27 C 0.3476(4) 0.2587(2) 0.5903(2) 0.0235(5) Uani 1 1 d . . . . .
H27A H 0.4174 0.3309 0.5975 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3291(4) 0.1842(2) 0.5118(2) 0.0256(6) Uani 1 1 d . . . . .
H28A H 0.3833 0.1953 0.4543 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2192(4) 0.0911(2) 0.5291(2) 0.0275(6) Uani 1 1 d . . . . .
H29A H 0.1823 0.0258 0.4860 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1690(4) 0.1093(2) 0.6189(2) 0.0272(6) Uani 1 1 d . . . . .
H30A H 0.0900 0.0585 0.6492 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3252(14) -0.0603(7) 0.2747(6) 0.065(2) Uani 0.598(7) 1 d . U P A 1
H40A H 0.4208 -0.1032 0.2896 0.098 Uiso 0.598(7) 1 calc R U P A 1
H40B H 0.2027 -0.1044 0.2583 0.098 Uiso 0.598(7) 1 calc R U P A 1
H40C H 0.3280 -0.0116 0.3293 0.098 Uiso 0.598(7) 1 calc R U P A 1
C41 C 0.3625(6) -0.0015(4) 0.1931(3) 0.0449(16) Uani 0.598(7) 1 d G . P A 1
C42 C 0.5262(6) 0.0685(4) 0.2003(3) 0.063(2) Uani 0.598(7) 1 d G U P A 1
H42A H 0.6150 0.0800 0.2569 0.076 Uiso 0.598(7) 1 calc R U P A 1
C43 C 0.5600(6) 0.1219(4) 0.1246(4) 0.062(2) Uani 0.598(7) 1 d G U P A 1
H43A H 0.6720 0.1698 0.1295 0.075 Uiso 0.598(7) 1 calc R U P A 1
C44 C 0.4301(6) 0.1052(4) 0.0418(3) 0.0499(17) Uani 0.598(7) 1 d G U P A 1
H44A H 0.4532 0.1417 -0.0099 0.060 Uiso 0.598(7) 1 calc R U P A 1
C45 C 0.2664(5) 0.0352(4) 0.0346(2) 0.0470(16) Uani 0.598(7) 1 d G U P A 1
H45A H 0.1776 0.0238 -0.0220 0.056 Uiso 0.598(7) 1 calc R U P A 1
C46 C 0.2325(5) -0.0182(3) 0.1103(3) 0.0443(16) Uani 0.598(7) 1 d G U P A 1
H46A H 0.1206 -0.0661 0.1054 0.053 Uiso 0.598(7) 1 calc R U P A 1
C40' C 0.536(2) 0.1474(10) 0.0784(10) 0.060(3) Uiso 0.402(7) 1 d . U P A 2
H40D H 0.5242 0.1186 0.0133 0.090 Uiso 0.402(7) 1 calc R U P A 2
H40E H 0.6673 0.1617 0.1083 0.090 Uiso 0.402(7) 1 calc R U P A 2
H40F H 0.4850 0.2115 0.0799 0.090 Uiso 0.402(7) 1 calc R U P A 2
C41' C 0.4321(9) 0.0725(5) 0.1294(5) 0.039(2) Uiso 0.402(7) 1 d G . P A 2
C42' C 0.2555(9) 0.0205(5) 0.0885(4) 0.044(3) Uiso 0.402(7) 1 d G U P A 2
H42B H 0.2013 0.0323 0.0272 0.053 Uiso 0.402(7) 1 calc R U P A 2
C43' C 0.1582(8) -0.0488(5) 0.1374(5) 0.053(3) Uiso 0.402(7) 1 d G U P A 2
H43B H 0.0375 -0.0844 0.1095 0.064 Uiso 0.402(7) 1 calc R U P A 2
C44' C 0.2375(11) -0.0661(5) 0.2271(5) 0.049(2) Uiso 0.402(7) 1 d G U P A 2
H44B H 0.1710 -0.1135 0.2605 0.059 Uiso 0.402(7) 1 calc R U P A 2
C45' C 0.4141(11) -0.0141(7) 0.2679(4) 0.063(3) Uiso 0.402(7) 1 d G U P A 2
H45B H 0.4682 -0.0259 0.3292 0.075 Uiso 0.402(7) 1 calc R U P A 2
C46' C 0.5114(8) 0.0552(6) 0.2191(5) 0.064(4) Uiso 0.402(7) 1 d G U P A 2
H46B H 0.6320 0.0908 0.2470 0.077 Uiso 0.402(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C5 Fe1 C6 104.31(13) . .
C5 Fe1 C4 40.63(13) . .
C6 Fe1 C4 121.36(14) . .
C5 Fe1 C7 120.30(13) . .
C6 Fe1 C7 40.93(12) . .
C4 Fe1 C7 107.03(14) . .
C5 Fe1 C8 157.56(14) . .
C6 Fe1 C8 68.77(12) . .
C4 Fe1 C8 123.50(14) . .
C7 Fe1 C8 40.72(13) . .
C5 Fe1 C10 121.30(13) . .
C6 Fe1 C10 41.12(12) . .
C4 Fe1 C10 157.80(14) . .
C7 Fe1 C10 68.65(13) . .
C8 Fe1 C10 68.32(13) . .
C5 Fe1 C1 40.95(12) . .
C6 Fe1 C1 119.73(12) . .
C4 Fe1 C1 68.52(13) . .
C7 Fe1 C1 155.99(12) . .
C8 Fe1 C1 161.06(13) . .
C10 Fe1 C1 106.09(13) . .
C5 Fe1 C9 158.62(14) . .
C6 Fe1 C9 68.83(13) . .
C4 Fe1 C9 160.12(14) . .
C7 Fe1 C9 68.54(13) . .
C8 Fe1 C9 40.64(14) . .
C10 Fe1 C9 40.48(13) . .
C1 Fe1 C9 123.55(13) . .
C5 Fe1 C2 68.56(13) . .
C6 Fe1 C2 156.96(13) . .
C4 Fe1 C2 68.28(14) . .
C7 Fe1 C2 161.57(13) . .
C8 Fe1 C2 125.85(14) . .
C10 Fe1 C2 122.54(13) . .
C1 Fe1 C2 40.71(13) . .
C9 Fe1 C2 109.43(14) . .
C5 Fe1 C3 68.46(14) . .
C6 Fe1 C3 158.83(14) . .
C4 Fe1 C3 40.45(16) . .
C7 Fe1 C3 124.21(14) . .
C8 Fe1 C3 109.93(14) . .
C10 Fe1 C3 159.61(15) . .
C1 Fe1 C3 68.64(13) . .
C9 Fe1 C3 124.88(15) . .
C2 Fe1 C3 40.79(14) . .
C19 Fe2 C20 40.91(14) . .
C19 Fe2 C12 117.55(14) . .
C20 Fe2 C12 152.32(12) . .
C19 Fe2 C18 40.79(16) . .
C20 Fe2 C18 68.58(14) . .
C12 Fe2 C18 106.63(14) . .
C19 Fe2 C15 125.00(14) . .
C20 Fe2 C15 107.23(13) . .
C12 Fe2 C15 68.68(13) . .
C18 Fe2 C15 162.41(13) . .
C19 Fe2 C13 152.71(15) . .
C20 Fe2 C13 165.72(13) . .
C12 Fe2 C13 40.40(13) . .
C18 Fe2 C13 119.57(15) . .
C15 Fe2 C13 68.60(13) . .
C19 Fe2 C14 163.88(15) . .
C20 Fe2 C14 127.46(14) . .
C12 Fe2 C14 68.34(13) . .
C18 Fe2 C14 154.84(15) . .
C15 Fe2 C14 40.88(13) . .
C13 Fe2 C14 40.65(14) . .
C19 Fe2 C11 105.23(13) . .
C20 Fe2 C11 117.91(12) . .
C12 Fe2 C11 40.91(12) . .
C18 Fe2 C11 124.58(13) . .
C15 Fe2 C11 40.94(12) . .
C13 Fe2 C11 68.55(12) . .
C14 Fe2 C11 68.74(12) . .
C19 Fe2 C17 68.56(14) . .
C20 Fe2 C17 68.38(13) . .
C12 Fe2 C17 126.71(13) . .
C18 Fe2 C17 40.69(14) . .
C15 Fe2 C17 155.33(13) . .
C13 Fe2 C17 109.34(13) . .
C14 Fe2 C17 121.35(13) . .
C11 Fe2 C17 163.11(12) . .
C19 Fe2 C16 68.82(12) . .
C20 Fe2 C16 40.80(12) . .
C12 Fe2 C16 164.96(12) . .
C18 Fe2 C16 68.60(13) . .
C15 Fe2 C16 120.17(12) . .
C13 Fe2 C16 128.40(12) . .
C14 Fe2 C16 109.52(12) . .
C11 Fe2 C16 153.55(12) . .
C17 Fe2 C16 40.60(12) . .
C27 Fe3 C24 155.50(14) . .
C27 Fe3 C23 120.07(14) . .
C24 Fe3 C23 40.66(15) . .
C27 Fe3 C25 162.03(12) . .
C24 Fe3 C25 40.62(14) . .
C23 Fe3 C25 68.40(14) . .
C27 Fe3 C28 40.87(12) . .
C24 Fe3 C28 162.11(14) . .
C23 Fe3 C28 156.22(14) . .
C25 Fe3 C28 125.63(13) . .
C27 Fe3 C22 106.63(13) . .
C24 Fe3 C22 68.68(14) . .
C23 Fe3 C22 40.94(14) . .
C25 Fe3 C22 68.53(13) . .
C28 Fe3 C22 121.25(13) . .
C27 Fe3 C30 68.61(12) . .
C24 Fe3 C30 107.24(13) . .
C23 Fe3 C30 123.46(13) . .
C25 Fe3 C30 121.80(13) . .
C28 Fe3 C30 68.55(12) . .
C22 Fe3 C30 160.22(13) . .
C27 Fe3 C26 40.99(11) . .
C24 Fe3 C26 120.14(13) . .
C23 Fe3 C26 106.06(13) . .
C25 Fe3 C26 156.15(12) . .
C28 Fe3 C26 68.75(12) . .
C22 Fe3 C26 123.39(12) . .
C30 Fe3 C26 40.57(12) . .
C27 Fe3 C29 68.70(12) . .
C24 Fe3 C29 124.88(14) . .
C23 Fe3 C29 160.93(14) . .
C25 Fe3 C29 108.66(13) . .
C28 Fe3 C29 40.72(12) . .
C22 Fe3 C29 157.22(13) . .
C30 Fe3 C29 40.78(13) . .
C26 Fe3 C29 68.60(12) . .
C27 Fe3 C21 124.48(12) . .
C24 Fe3 C21 68.57(12) . .
C23 Fe3 C21 68.61(13) . .
C25 Fe3 C21 40.74(12) . .
C28 Fe3 C21 108.30(12) . .
C22 Fe3 C21 40.73(12) . .
C30 Fe3 C21 157.58(12) . .
C26 Fe3 C21 160.88(12) . .
C29 Fe3 C21 122.32(12) . .
C2 C1 C5 107.5(3) . .
C2 C1 C26 125.5(3) . 2_666
C5 C1 C26 127.0(3) . 2_666
C2 C1 Fe1 69.77(18) . .
C5 C1 Fe1 68.98(17) . .
C26 C1 Fe1 128.1(2) 2_666 .
C1 C2 C3 108.1(3) . .
C1 C2 Fe1 69.52(17) . .
C3 C2 Fe1 69.69(19) . .
C4 C3 C2 107.6(3) . .
C4 C3 Fe1 69.36(19) . .
C2 C3 Fe1 69.52(19) . .
C5 C4 C3 108.6(3) . .
C5 C4 Fe1 69.33(18) . .
C3 C4 Fe1 70.2(2) . .
C4 C5 C1 108.2(3) . .
C4 C5 Fe1 70.04(19) . .
C1 C5 Fe1 70.07(18) . .
C7 C6 C10 107.2(3) . .
C7 C6 C11 125.9(3) . .
C10 C6 C11 126.8(3) . .
C7 C6 Fe1 69.55(17) . .
C10 C6 Fe1 69.50(17) . .
C11 C6 Fe1 123.4(2) . .
C8 C7 C6 108.1(3) . .
C8 C7 Fe1 69.66(19) . .
C6 C7 Fe1 69.52(17) . .
C9 C8 C7 108.3(3) . .
C9 C8 Fe1 69.94(18) . .
C7 C8 Fe1 69.62(18) . .
C10 C9 C8 107.9(3) . .
C10 C9 Fe1 69.53(17) . .
C8 C9 Fe1 69.42(19) . .
C9 C10 C6 108.4(3) . .
C9 C10 Fe1 69.99(18) . .
C6 C10 Fe1 69.37(17) . .
C12 C11 C15 106.9(3) . .
C12 C11 C6 126.4(3) . .
C15 C11 C6 126.6(3) . .
C12 C11 Fe2 68.78(17) . .
C15 C11 Fe2 69.06(17) . .
C6 C11 Fe2 128.0(2) . .
C13 C12 C11 108.9(3) . .
C13 C12 Fe2 70.12(17) . .
C11 C12 Fe2 70.31(16) . .
C12 C13 C14 108.3(3) . .
C12 C13 Fe2 69.48(17) . .
C14 C13 Fe2 69.79(18) . .
C13 C14 C15 107.9(3) . .
C13 C14 Fe2 69.56(18) . .
C15 C14 Fe2 69.43(18) . .
C14 C15 C11 108.1(3) . .
C14 C15 Fe2 69.70(18) . .
C11 C15 Fe2 70.00(18) . .
C20 C16 C17 107.2(3) . .
C20 C16 C21 125.0(3) . .
C17 C16 C21 127.5(3) . .
C20 C16 Fe2 68.56(17) . .
C17 C16 Fe2 69.64(17) . .
C21 C16 Fe2 131.9(2) . .
C18 C17 C16 108.1(3) . .
C18 C17 Fe2 68.96(18) . .
C16 C17 Fe2 69.76(17) . .
C19 C18 C17 108.1(3) . .
C19 C18 Fe2 69.16(19) . .
C17 C18 Fe2 70.34(17) . .
C18 C19 C20 108.0(3) . .
C18 C19 Fe2 70.05(19) . .
C20 C19 Fe2 69.70(18) . .
C19 C20 C16 108.6(3) . .
C19 C20 Fe2 69.39(18) . .
C16 C20 Fe2 70.63(17) . .
C25 C21 C22 107.1(3) . .
C25 C21 C16 125.1(3) . .
C22 C21 C16 127.4(3) . .
C25 C21 Fe3 68.61(17) . .
C22 C21 Fe3 68.99(17) . .
C16 C21 Fe3 132.9(2) . .
C23 C22 C21 107.9(3) . .
C23 C22 Fe3 69.08(18) . .
C21 C22 Fe3 70.28(17) . .
C24 C23 C22 108.2(3) . .
C24 C23 Fe3 69.62(19) . .
C22 C23 Fe3 69.98(17) . .
C25 C24 C23 108.1(3) . .
C25 C24 Fe3 69.81(18) . .
C23 C24 Fe3 69.72(18) . .
C24 C25 C21 108.7(3) . .
C24 C25 Fe3 69.56(19) . .
C21 C25 Fe3 70.65(17) . .
C30 C26 C27 107.3(3) . .
C30 C26 C1 126.0(3) . 2_666
C27 C26 C1 126.7(3) . 2_666
C30 C26 Fe3 69.37(16) . .
C27 C26 Fe3 68.64(16) . .
C1 C26 Fe3 125.7(2) 2_666 .
C28 C27 C26 108.2(2) . .
C28 C27 Fe3 69.80(16) . .
C26 C27 Fe3 70.37(16) . .
C27 C28 C29 108.3(3) . .
C27 C28 Fe3 69.33(16) . .
C29 C28 Fe3 70.34(17) . .
C28 C29 C30 107.4(3) . .
C28 C29 Fe3 68.93(16) . .
C30 C29 Fe3 69.19(16) . .
C26 C30 C29 108.7(3) . .
C26 C30 Fe3 70.06(16) . .
C29 C30 Fe3 70.03(16) . .
C42 C41 C46 120.0 . .
C42 C41 C40 120.3(5) . .
C46 C41 C40 119.7(5) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C42' C41' C46' 120.0 . .
C42' C41' C40' 120.4(7) . .
C46' C41' C40' 119.6(7) . .
C43' C42' C41' 120.0 . .
C42' C43' C44' 120.0 . .
C45' C44' C43' 120.0 . .
C46' C45' C44' 120.0 . .
C45' C46' C41' 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C5 2.039(3) .
Fe1 C6 2.048(3) .
Fe1 C4 2.049(3) .
Fe1 C7 2.049(3) .
Fe1 C8 2.049(3) .
Fe1 C10 2.050(3) .
Fe1 C1 2.054(3) .
Fe1 C9 2.056(3) .
Fe1 C2 2.057(3) .
Fe1 C3 2.059(3) .
Fe2 C19 2.032(3) .
Fe2 C20 2.036(3) .
Fe2 C12 2.040(3) .
Fe2 C18 2.044(3) .
Fe2 C15 2.048(3) .
Fe2 C13 2.048(3) .
Fe2 C14 2.051(3) .
Fe2 C11 2.060(3) .
Fe2 C17 2.062(3) .
Fe2 C16 2.064(3) .
Fe3 C27 2.038(3) .
Fe3 C24 2.039(3) .
Fe3 C23 2.040(3) .
Fe3 C25 2.042(3) .
Fe3 C28 2.045(3) .
Fe3 C22 2.052(3) .
Fe3 C30 2.052(3) .
Fe3 C26 2.061(3) .
Fe3 C29 2.063(3) .
Fe3 C21 2.069(3) .
C1 C2 1.430(4) .
C1 C5 1.432(4) .
C1 C26 1.472(4) 2_666
C2 C3 1.435(5) .
C3 C4 1.420(6) .
C4 C5 1.419(5) .
C6 C7 1.432(4) .
C6 C10 1.439(4) .
C6 C11 1.459(4) .
C7 C8 1.426(5) .
C8 C9 1.426(5) .
C9 C10 1.420(4) .
C11 C12 1.433(4) .
C11 C15 1.437(4) .
C12 C13 1.412(4) .
C13 C14 1.424(5) .
C14 C15 1.431(5) .
C16 C20 1.429(4) .
C16 C17 1.431(4) .
C16 C21 1.469(4) .
C17 C18 1.428(5) .
C18 C19 1.420(6) .
C19 C20 1.422(5) .
C21 C25 1.431(4) .
C21 C22 1.434(4) .
C22 C23 1.431(5) .
C23 C24 1.417(5) .
C24 C25 1.417(5) .
C26 C30 1.426(4) .
C26 C27 1.436(4) .
C26 C1 1.472(4) 2_666
C27 C28 1.425(4) .
C28 C29 1.429(4) .
C29 C30 1.434(4) .
C40 C41 1.509(8) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C40' C41' 1.479(14) .
C41' C42' 1.3900 .
C41' C46' 1.3900 .
C42' C43' 1.3900 .
C43' C44' 1.3900 .
C44' C45' 1.3900 .
C45' C46' 1.3900 .
