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#$Date: 2019-11-23 03:38:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346857.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_4346857
loop_
_publ_author_name
'Buitendach, Blenerhassitt E.'
'Erasmus, Elizabeth'
'Landman, Marilé'
'Niemantsverdriet, J. W. Hans'
'Swarts, Jannie C.'
_publ_section_title
;
 Consequences of Electron-Density Manipulations on the X-ray Photoelectron
 Spectroscopic Properties of Ferrocenyl-β-diketonato Complexes of
 Manganese(III). Structure of [Mn(FcCOCHCOCH3)3].
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1992
_journal_page_last               2000
_journal_paper_doi               10.1021/acs.inorgchem.5b02250
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C42 H39 Fe3 Mn O6, 0.471(C6 H4), 0.471(C H3)'
_chemical_formula_sum            'C45.29 H42.29 Fe3 Mn O6'
_chemical_formula_weight         905.11
_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
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                107.596(2)
_cell_angle_beta                 106.553(2)
_cell_angle_gamma                107.047(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7776(3)
_cell_length_b                   14.1725(5)
_cell_length_c                   14.9765(5)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.72
_cell_volume                     1901.60(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; ORTEP-3 for Windows (Farrugia, 1997), 
 Mercury (Macrae et al., 2008) 
_computing_publication_material   'SHELXL-2013' 
  
_refine_special_details
The toluene solvent molecule includes an inversionn centre and the methyl group 
is disordered. This site occupancy of the ring atoms converged to 0.94139. The 
one five-membered ring had to be refined using the EADP instruction due to some 
large librations of three atoms in the ring. 
;
_computing_structure_refinement  'SHELXTL-2013, SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker kappa Proton CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar multi-layer optics'
_diffrn_radiation_source         'I\ms micro focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66050
_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         25.679
_diffrn_reflns_theta_min         2.512
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.206
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0421P)²+8.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5476
_reflns_number_total             7212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02250_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1901.60(11)
_cod_database_code               4346857
_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.
;
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.748
_shelxl_version_number           2014-3
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
Mn1 Mn 0.64000(7) 0.66164(5) 0.40778(5) 0.01531(16) Uani 1 1 d . . .
Fe1 Fe 0.67125(7) 0.40235(6) 0.07754(5) 0.02201(17) Uani 1 1 d . . .
Fe2 Fe 0.26222(7) 0.82591(5) 0.33212(5) 0.02094(17) Uani 1 1 d . . .
Fe3 Fe 1.14716(7) 0.93903(6) 0.72647(6) 0.02502(18) Uani 1 1 d . . .
O1 O 0.7409(3) 0.6297(2) 0.3183(2) 0.0218(7) Uani 1 1 d . . .
O2 O 0.7406(3) 0.6008(3) 0.4928(2) 0.0235(7) Uani 1 1 d . . .
O3 O 0.5335(3) 0.7165(2) 0.3188(2) 0.0212(7) Uani 1 1 d . . .
O4 O 0.4784(3) 0.5129(3) 0.3201(2) 0.0246(7) Uani 1 1 d . . .
O5 O 0.7931(3) 0.8125(3) 0.5011(2) 0.0223(7) Uani 1 1 d . . .
O6 O 0.5420(3) 0.6858(3) 0.5004(2) 0.0231(7) Uani 1 1 d . . .
C1 C 0.8228(5) 0.4755(4) 0.5298(4) 0.0298(11) Uani 1 1 d . . .
H1A H 0.8564 0.4221 0.4992 0.045 Uiso 1 1 calc R U .
H1B H 0.8978 0.5306 0.5966 0.045 Uiso 1 1 calc R U .
H1C H 0.7382 0.4387 0.5391 0.045 Uiso 1 1 calc R U .
C2 C 0.7863(4) 0.5288(4) 0.4609(3) 0.0216(10) Uani 1 1 d . . .
C3 C 0.8047(5) 0.5016(4) 0.3698(3) 0.0217(10) Uani 1 1 d . . .
H3 H 0.8320 0.4432 0.3501 0.026 Uiso 1 1 calc R U .
C4 C 0.7857(4) 0.5546(4) 0.3050(3) 0.0207(10) Uani 1 1 d . . .
C5 C 0.2420(6) 0.3844(5) 0.2401(5) 0.0391(13) Uani 1 1 d . . .
H5A H 0.1472 0.3789 0.2032 0.059 Uiso 1 1 calc R U .
H5B H 0.2618 0.3298 0.1953 0.059 Uiso 1 1 calc R U .
H5C H 0.2454 0.3717 0.3014 0.059 Uiso 1 1 calc R U .
C6 C 0.3468(5) 0.4912(4) 0.2703(3) 0.0232(11) Uani 1 1 d . . .
C7 C 0.3063(5) 0.5692(4) 0.2433(3) 0.0214(10) Uani 1 1 d . . .
H7 H 0.2080 0.5468 0.2042 0.026 Uiso 1 1 calc R U .
C8 C 0.3971(5) 0.6749(4) 0.2687(3) 0.0187(9) Uani 1 1 d . . .
C9 C 0.5171(5) 0.7269(4) 0.6571(4) 0.0299(11) Uani 1 1 d . . .
H9A H 0.5734 0.7772 0.7297 0.045 Uiso 1 1 calc R U .
H9B H 0.4313 0.7387 0.6310 0.045 Uiso 1 1 calc R U .
H9C H 0.4899 0.6518 0.6499 0.045 Uiso 1 1 calc R U .
C10 C 0.6029(5) 0.7465(4) 0.5976(3) 0.0209(10) Uani 1 1 d . . .
C11 C 0.7417(5) 0.8280(4) 0.6478(3) 0.0208(10) Uani 1 1 d . . .
H11 H 0.7802 0.8651 0.7205 0.025 Uiso 1 1 calc R U .
C12 C 0.8281(5) 0.8586(3) 0.5975(3) 0.0181(9) Uani 1 1 d . . .
C13 C 0.8196(5) 0.5240(4) 0.2147(3) 0.0227(10) Uani 1 1 d . . .
C14 C 0.8685(5) 0.4414(4) 0.1797(4) 0.0295(11) Uani 1 1 d . . .
H14 H 0.8930 0.3989 0.2141 0.035 Uiso 1 1 calc R U .
C15 C 0.8733(5) 0.4349(5) 0.0854(4) 0.0333(13) Uani 1 1 d . . .
H15 H 0.9036 0.3879 0.0457 0.040 Uiso 1 1 calc R U .
C16 C 0.8255(5) 0.5098(4) 0.0591(4) 0.0338(12) Uani 1 1 d . . .
H16 H 0.8160 0.5204 -0.0018 0.041 Uiso 1 1 calc R U .
C17 C 0.7943(5) 0.5663(4) 0.1395(4) 0.0263(11) Uani 1 1 d . . .
H17 H 0.7622 0.6224 0.1427 0.032 Uiso 1 1 calc R U .
C21 C 0.5399(5) 0.2498(4) -0.0348(4) 0.0358(13) Uani 1 1 d . . .
H21 H 0.5660 0.2030 -0.0787 0.043 Uiso 1 1 calc R U .
C22 C 0.4900(5) 0.3257(4) -0.0546(4) 0.0337(12) Uani 1 1 d . . .
H22 H 0.4770 0.3394 -0.1142 0.040 Uiso 1 1 calc R U .
C23 C 0.4626(5) 0.3782(4) 0.0295(4) 0.0264(11) Uani 1 1 d . . .
H23 H 0.4270 0.4327 0.0359 0.032 Uiso 1 1 calc R U .
C24 C 0.4975(5) 0.3354(4) 0.1022(4) 0.0302(11) Uani 1 1 d . . .
H24 H 0.4907 0.3568 0.1665 0.036 Uiso 1 1 calc R U .
C25 C 0.5442(5) 0.2551(4) 0.0626(4) 0.0360(13) Uani 1 1 d . . .
H25 H 0.5733 0.2124 0.0950 0.043 Uiso 1 1 calc R U .
C31 C 0.3379(5) 0.7476(4) 0.2392(3) 0.0204(10) Uani 1 1 d . . .
C32 C 0.4158(5) 0.8629(4) 0.2785(4) 0.0242(10) Uani 1 1 d . . .
H32 H 0.5155 0.9025 0.3181 0.029 Uiso 1 1 calc R U .
C33 C 0.3181(6) 0.9076(4) 0.2479(4) 0.0329(12) Uani 1 1 d . . .
H33 H 0.3404 0.9824 0.2639 0.039 Uiso 1 1 calc R U .
C34 C 0.1806(6) 0.8203(4) 0.1888(4) 0.0329(12) Uani 1 1 d . . .
H34 H 0.0953 0.8271 0.1582 0.040 Uiso 1 1 calc R U .
C35 C 0.1917(5) 0.7222(4) 0.1832(3) 0.0257(11) Uani 1 1 d . . .
H35 H 0.1157 0.6517 0.1483 0.031 Uiso 1 1 calc R U .
C41 C 0.2897(5) 0.7750(4) 0.4465(4) 0.0238(10) Uani 1 1 d . . .
H41 H 0.3341 0.7274 0.4543 0.029 Uiso 1 1 calc R U .
C42 C 0.3584(5) 0.8895(4) 0.4893(3) 0.0251(10) Uani 1 1 d . . .
H42 H 0.4569 0.9324 0.5313 0.030 Uiso 1 1 calc R U .
C43 C 0.2546(6) 0.9293(4) 0.4585(4) 0.0318(12) Uani 1 1 d . . .
H43 H 0.2710 1.0035 0.4760 0.038 Uiso 1 1 calc R U .
C44 C 0.1214(6) 0.8376(5) 0.3966(4) 0.0351(13) Uani 1 1 d . . .
H44 H 0.0330 0.8400 0.3653 0.042 Uiso 1 1 calc R U .
C45 C 0.1429(5) 0.7432(4) 0.3899(4) 0.0295(11) Uani 1 1 d . . .
H45 H 0.0717 0.6707 0.3537 0.035 Uiso 1 1 calc R U .
C51 C 0.9660(5) 0.9535(4) 0.6589(3) 0.0203(9) Uani 1 1 d . . .
C52 C 1.0677(5) 0.9917(4) 0.6200(4) 0.0262(11) Uani 1 1 d . . .
H52 H 1.0556 0.9632 0.5505 0.031 Uiso 1 1 calc R U .
C53 C 1.1897(5) 1.0795(4) 0.7035(4) 0.0328(12) Uani 1 1 d . . .
H53 H 1.2735 1.1209 0.6996 0.039 Uiso 1 1 calc R U .
C54 C 1.1654(5) 1.0949(4) 0.7934(4) 0.0325(12) Uani 1 1 d . . .
H54 H 1.2304 1.1485 0.8605 0.039 Uiso 1 1 calc R U .
C55 C 1.0289(5) 1.0177(4) 0.7676(4) 0.0246(10) Uani 1 1 d . . .
H55 H 0.9863 1.0098 0.8139 0.029 Uiso 1 1 calc R U .
C61 C 1.1861(7) 0.8118(5) 0.6527(6) 0.0551(8) Uani 1 1 d . . .
H61 H 1.1695 0.7838 0.5822 0.066 Uiso 1 1 calc R U .
C62 C 1.3112(8) 0.8950(5) 0.7341(6) 0.0551(8) Uani 1 1 d . . .
H62 H 1.3947 0.9322 0.7275 0.066 Uiso 1 1 calc R U .
C63 C 1.2953(7) 0.9150(5) 0.8257(6) 0.0551(8) Uani 1 1 d . . .
H63 H 1.3637 0.9684 0.8919 0.066 Uiso 1 1 calc R U .
C64 C 1.1580(7) 0.8406(5) 0.8013(6) 0.0551(8) Uani 1 1 d . . .
H64 H 1.1176 0.8338 0.8490 0.066 Uiso 1 1 calc R U .
C65 C 1.0903(8) 0.7778(5) 0.6941(6) 0.0551(8) Uani 1 1 d . . .
H65 H 0.9963 0.7222 0.6569 0.066 Uiso 1 1 calc R U .
C71 C 0.1322(13) -0.0044(11) 0.0300(6) 0.089(3) Uani 0.942(11) 1 d . . P
C72 C 0.1241(14) 0.0929(10) 0.0369(6) 0.097(4) Uani 0.942(11) 1 d . . P
H72 H 0.2080 0.1568 0.0615 0.117 Uiso 0.942(11) 1 calc R U P
C73 C -0.0054(12) 0.0957(7) 0.0079(6) 0.073(3) Uani 0.942(11) 1 d . . P
H73 H -0.0100 0.1632 0.0137 0.088 Uiso 0.942(11) 1 calc R U P
C74 C 0.272(2) 0.0088(18) 0.0563(12) 0.117(10) Uani 0.471(6) 1 d . . P
H74A H 0.2877 -0.0421 0.0856 0.175 Uiso 0.471(6) 1 calc R U P
H74C H 0.3359 0.0836 0.1069 0.175 Uiso 0.471(6) 1 calc R U P
H74B H 0.2923 -0.0058 -0.0052 0.175 Uiso 0.471(6) 1 calc R U 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O6 Mn1 O1 175.93(13) . .
O6 Mn1 O2 88.04(13) . .
O1 Mn1 O2 88.16(12) . .
O6 Mn1 O3 92.15(13) . .
O1 Mn1 O3 91.58(13) . .
O2 Mn1 O3 177.71(13) . .
O6 Mn1 O5 87.81(13) . .
O1 Mn1 O5 93.67(13) . .
O2 Mn1 O5 90.35(13) . .
O3 Mn1 O5 91.94(13) . .
O6 Mn1 O4 88.11(13) . .
O1 Mn1 O4 90.44(13) . .
O2 Mn1 O4 90.10(13) . .
O3 Mn1 O4 87.62(13) . .
O5 Mn1 O4 175.87(13) . .
C24 Fe1 C14 120.3(2) . .
C24 Fe1 C13 106.32(19) . .
C14 Fe1 C13 41.56(19) . .
C24 Fe1 C25 40.7(2) . .
C14 Fe1 C25 106.2(2) . .
C13 Fe1 C25 123.2(2) . .
C24 Fe1 C21 68.5(2) . .
C14 Fe1 C21 123.5(2) . .
C13 Fe1 C21 160.6(2) . .
C25 Fe1 C21 40.9(2) . .
C24 Fe1 C22 68.4(2) . .
C14 Fe1 C22 160.6(2) . .
C13 Fe1 C22 157.0(2) . .
C25 Fe1 C22 68.3(2) . .
C21 Fe1 C22 40.3(2) . .
C24 Fe1 C16 161.5(2) . .
C14 Fe1 C16 68.5(2) . .
C13 Fe1 C16 68.66(19) . .
C25 Fe1 C16 156.9(2) . .
C21 Fe1 C16 122.1(2) . .
C22 Fe1 C16 108.8(2) . .
C24 Fe1 C15 156.1(2) . .
C14 Fe1 C15 40.29(19) . .
C13 Fe1 C15 68.49(18) . .
C25 Fe1 C15 121.2(2) . .
C21 Fe1 C15 108.2(2) . .
C22 Fe1 C15 125.4(2) . .
C16 Fe1 C15 40.4(2) . .
C24 Fe1 C23 40.6(2) . .
C14 Fe1 C23 156.5(2) . .
C13 Fe1 C23 121.00(19) . .
C25 Fe1 C23 68.3(2) . .
C21 Fe1 C23 68.1(2) . .
C22 Fe1 C23 40.6(2) . .
C16 Fe1 C23 125.4(2) . .
C15 Fe1 C23 162.1(2) . .
C24 Fe1 C17 124.2(2) . .
C14 Fe1 C17 69.0(2) . .
C13 Fe1 C17 40.88(19) . .
C25 Fe1 C17 160.6(2) . .
C21 Fe1 C17 157.3(2) . .
C22 Fe1 C17 122.3(2) . .
C16 Fe1 C17 40.5(2) . .
C15 Fe1 C17 68.0(2) . .
C23 Fe1 C17 108.3(2) . .
C31 Fe2 C35 41.40(18) . .
C31 Fe2 C41 105.32(19) . .
C35 Fe2 C41 122.1(2) . .
C31 Fe2 C45 119.2(2) . .
C35 Fe2 C45 105.2(2) . .
C41 Fe2 C45 40.84(19) . .
C31 Fe2 C44 155.1(2) . .
C35 Fe2 C44 120.2(2) . .
C41 Fe2 C44 68.2(2) . .
C45 Fe2 C44 40.3(2) . .
C31 Fe2 C32 41.35(18) . .
C35 Fe2 C32 69.2(2) . .
C41 Fe2 C32 121.20(19) . .
C45 Fe2 C32 156.13(19) . .
C44 Fe2 C32 162.5(2) . .
C31 Fe2 C34 68.86(19) . .
C35 Fe2 C34 40.6(2) . .
C41 Fe2 C34 159.2(2) . .
C45 Fe2 C34 123.2(2) . .
C44 Fe2 C34 108.2(2) . .
C32 Fe2 C34 68.4(2) . .
C31 Fe2 C33 69.08(19) . .
C35 Fe2 C33 68.8(2) . .
C41 Fe2 C33 157.7(2) . .
C45 Fe2 C33 160.9(2) . .
C44 Fe2 C33 125.8(2) . .
C32 Fe2 C33 40.57(19) . .
C34 Fe2 C33 40.7(2) . .
C31 Fe2 C42 123.33(19) . .
C35 Fe2 C42 159.42(19) . .
C41 Fe2 C42 40.39(19) . .
C45 Fe2 C42 68.2(2) . .
C44 Fe2 C42 68.2(2) . .
C32 Fe2 C42 108.5(2) . .
C34 Fe2 C42 159.2(2) . .
C33 Fe2 C42 123.6(2) . .
C31 Fe2 C43 161.2(2) . .
C35 Fe2 C43 157.1(2) . .
C41 Fe2 C43 68.2(2) . .
C45 Fe2 C43 68.2(2) . .
C44 Fe2 C43 40.7(2) . .
C32 Fe2 C43 125.6(2) . .
C34 Fe2 C43 123.4(2) . .
C33 Fe2 C43 109.8(2) . .
C42 Fe2 C43 40.50(19) . .
C62 Fe3 C51 157.1(2) . .
C62 Fe3 C55 160.9(3) . .
C51 Fe3 C55 41.36(18) . .
C62 Fe3 C63 39.9(3) . .
C51 Fe3 C63 160.4(2) . .
C55 Fe3 C63 124.3(2) . .
C62 Fe3 C61 40.3(3) . .
C51 Fe3 C61 120.6(2) . .
C55 Fe3 C61 157.0(2) . .
C63 Fe3 C61 68.1(3) . .
C62 Fe3 C52 122.2(2) . .
C51 Fe3 C52 41.15(18) . .
C55 Fe3 C52 69.15(19) . .
C63 Fe3 C52 157.7(2) . .
C61 Fe3 C52 106.6(2) . .
C62 Fe3 C65 67.1(3) . .
C51 Fe3 C65 106.4(2) . .
C55 Fe3 C65 122.1(2) . .
C63 Fe3 C65 68.2(3) . .
C61 Fe3 C65 39.9(3) . .
C52 Fe3 C65 122.5(3) . .
C62 Fe3 C64 66.7(3) . .
C51 Fe3 C64 123.6(2) . .
C55 Fe3 C64 108.3(2) . .
C63 Fe3 C64 40.3(3) . .
C61 Fe3 C64 67.3(3) . .
C52 Fe3 C64 159.5(3) . .
C65 Fe3 C64 40.4(3) . .
C62 Fe3 C54 125.6(2) . .
C51 Fe3 C54 68.37(19) . .
C55 Fe3 C54 40.40(19) . .
C63 Fe3 C54 109.4(3) . .
C61 Fe3 C54 160.7(2) . .
C52 Fe3 C54 68.0(2) . .
C65 Fe3 C54 158.6(3) . .
C64 Fe3 C54 124.0(3) . .
C62 Fe3 C53 109.5(2) . .
C51 Fe3 C53 68.36(19) . .
C55 Fe3 C53 68.2(2) . .
C63 Fe3 C53 123.3(2) . .
C61 Fe3 C53 124.1(2) . .
C52 Fe3 C53 40.4(2) . .
C65 Fe3 C53 159.2(3) . .
C64 Fe3 C53 159.1(3) . .
C54 Fe3 C53 40.1(2) . .
C4 O1 Mn1 125.3(3) . .
C2 O2 Mn1 125.7(3) . .
C8 O3 Mn1 125.7(3) . .
C6 O4 Mn1 127.0(3) . .
C12 O5 Mn1 124.3(3) . .
C10 O6 Mn1 125.8(3) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 C3 124.1(4) . .
O2 C2 C1 115.4(4) . .
C3 C2 C1 120.4(4) . .
C2 C3 C4 124.3(4) . .
C2 C3 H3 117.9 . .
C4 C3 H3 117.9 . .
O1 C4 C3 124.8(4) . .
O1 C4 C13 116.0(4) . .
C3 C4 C13 119.2(4) . .
C6 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C6 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O4 C6 C7 121.4(4) . .
O4 C6 C5 117.9(4) . .
C7 C6 C5 120.7(4) . .
C8 C7 C6 126.1(4) . .
C8 C7 H7 117.0 . .
C6 C7 H7 117.0 . .
O3 C8 C7 124.5(4) . .
O3 C8 C31 115.9(4) . .
C7 C8 C31 119.6(4) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O6 C10 C11 123.9(4) . .
O6 C10 C9 116.3(4) . .
C11 C10 C9 119.8(4) . .
C10 C11 C12 124.3(4) . .
C10 C11 H11 117.9 . .
C12 C11 H11 117.9 . .
O5 C12 C11 124.6(4) . .
O5 C12 C51 117.1(4) . .
C11 C12 C51 118.2(4) . .
C17 C13 C14 107.5(4) . .
C17 C13 C4 124.0(4) . .
C14 C13 C4 128.2(4) . .
C17 C13 Fe1 70.4(3) . .
C14 C13 Fe1 69.1(3) . .
C4 C13 Fe1 121.2(3) . .
C15 C14 C13 107.7(5) . .
C15 C14 Fe1 70.7(3) . .
C13 C14 Fe1 69.3(3) . .
C15 C14 H14 126.2 . .
C13 C14 H14 126.2 . .
Fe1 C14 H14 125.4 . .
C14 C15 C16 108.9(5) . .
C14 C15 Fe1 69.0(3) . .
C16 C15 Fe1 69.7(3) . .
C14 C15 H15 125.6 . .
C16 C15 H15 125.6 . .
Fe1 C15 H15 127.3 . .
C15 C16 C17 108.0(5) . .
C15 C16 Fe1 69.8(3) . .
C17 C16 Fe1 69.9(3) . .
C15 C16 H16 126.0 . .
C17 C16 H16 126.0 . .
Fe1 C16 H16 125.8 . .
C16 C17 C13 107.9(5) . .
C16 C17 Fe1 69.6(3) . .
C13 C17 Fe1 68.8(3) . .
C16 C17 H17 126.0 . .
C13 C17 H17 126.0 . .
Fe1 C17 H17 127.2 . .
C22 C21 C25 108.1(5) . .
C22 C21 Fe1 69.9(3) . .
C25 C21 Fe1 69.5(3) . .
C22 C21 H21 126.0 . .
C25 C21 H21 126.0 . .
Fe1 C21 H21 126.3 . .
C21 C22 C23 108.2(5) . .
C21 C22 Fe1 69.8(3) . .
C23 C22 Fe1 69.8(3) . .
C21 C22 H22 125.9 . .
C23 C22 H22 125.9 . .
Fe1 C22 H22 126.1 . .
C24 C23 C22 108.0(5) . .
C24 C23 Fe1 69.1(3) . .
C22 C23 Fe1 69.7(3) . .
C24 C23 H23 126.0 . .
C22 C23 H23 126.0 . .
Fe1 C23 H23 126.8 . .
C25 C24 C23 108.2(5) . .
C25 C24 Fe1 70.0(3) . .
C23 C24 Fe1 70.3(3) . .
C25 C24 H24 125.9 . .
C23 C24 H24 125.9 . .
Fe1 C24 H24 125.4 . .
C24 C25 C21 107.6(5) . .
C24 C25 Fe1 69.3(3) . .
C21 C25 Fe1 69.7(3) . .
C24 C25 H25 126.2 . .
C21 C25 H25 126.2 . .
Fe1 C25 H25 126.4 . .
C35 C31 C32 107.6(4) . .
C35 C31 C8 127.3(4) . .
C32 C31 C8 124.3(4) . .
C35 C31 Fe2 69.6(3) . .
C32 C31 Fe2 70.1(3) . .
C8 C31 Fe2 117.4(3) . .
C33 C32 C31 108.0(4) . .
C33 C32 Fe2 70.1(3) . .
C31 C32 Fe2 68.5(3) . .
C33 C32 H32 126.0 . .
C31 C32 H32 126.0 . .
Fe2 C32 H32 127.0 . .
C32 C33 C34 107.8(4) . .
C32 C33 Fe2 69.4(3) . .
C34 C33 Fe2 69.3(3) . .
C32 C33 H33 126.1 . .
C34 C33 H33 126.1 . .
Fe2 C33 H33 126.7 . .
C35 C34 C33 108.8(4) . .
C35 C34 Fe2 69.2(3) . .
C33 C34 Fe2 70.0(3) . .
C35 C34 H34 125.6 . .
C33 C34 H34 125.6 . .
Fe2 C34 H34 126.8 . .
C34 C35 C31 107.8(4) . .
C34 C35 Fe2 70.2(3) . .
C31 C35 Fe2 69.0(3) . .
C34 C35 H35 126.1 . .
C31 C35 H35 126.1 . .
Fe2 C35 H35 126.3 . .
C42 C41 C45 108.2(4) . .
C42 C41 Fe2 70.6(3) . .
C45 C41 Fe2 69.7(3) . .
C42 C41 H41 125.9 . .
C45 C41 H41 125.9 . .
Fe2 C41 H41 125.4 . .
C41 C42 C43 108.0(4) . .
C41 C42 Fe2 69.0(3) . .
C43 C42 Fe2 69.9(3) . .
C41 C42 H42 126.0 . .
C43 C42 H42 126.0 . .
Fe2 C42 H42 126.7 . .
C42 C43 C44 107.4(4) . .
C42 C43 Fe2 69.6(3) . .
C44 C43 Fe2 69.0(3) . .
C42 C43 H43 126.3 . .
C44 C43 H43 126.3 . .
Fe2 C43 H43 126.6 . .
C45 C44 C43 108.4(4) . .
C45 C44 Fe2 69.7(3) . .
C43 C44 Fe2 70.3(3) . .
C45 C44 H44 125.8 . .
C43 C44 H44 125.8 . .
Fe2 C44 H44 125.8 . .
C44 C45 C41 108.0(5) . .
C44 C45 Fe2 70.0(3) . .
C41 C45 Fe2 69.5(3) . .
C44 C45 H45 126.0 . .
C41 C45 H45 126.0 . .
Fe2 C45 H45 126.1 . .
C52 C51 C55 107.5(4) . .
C52 C51 C12 124.8(4) . .
C55 C51 C12 127.5(4) . .
C52 C51 Fe3 69.8(3) . .
C55 C51 Fe3 69.4(3) . .
C12 C51 Fe3 122.0(3) . .
C53 C52 C51 107.9(4) . .
C53 C52 Fe3 70.9(3) . .
C51 C52 Fe3 69.1(3) . .
C53 C52 H52 126.1 . .
C51 C52 H52 126.1 . .
Fe3 C52 H52 125.6 . .
C54 C53 C52 108.1(4) . .
C54 C53 Fe3 69.6(3) . .
C52 C53 Fe3 68.8(3) . .
C54 C53 H53 125.9 . .
C52 C53 H53 125.9 . .
Fe3 C53 H53 127.3 . .
C55 C54 C53 108.9(5) . .
C55 C54 Fe3 68.8(3) . .
C53 C54 Fe3 70.4(3) . .
C55 C54 H54 125.6 . .
C53 C54 H54 125.6 . .
Fe3 C54 H54 126.8 . .
C54 C55 C51 107.6(4) . .
C54 C55 Fe3 70.8(3) . .
C51 C55 Fe3 69.3(3) . .
C54 C55 H55 126.2 . .
C51 C55 H55 126.2 . .
Fe3 C55 H55 125.3 . .
C65 C61 C62 107.3(7) . .
C65 C61 Fe3 70.3(4) . .
C62 C61 Fe3 69.4(4) . .
C65 C61 H61 126.3 . .
C62 C61 H61 126.3 . .
Fe3 C61 H61 125.5 . .
C63 C62 C61 110.0(7) . .
C63 C62 Fe3 70.5(4) . .
C61 C62 Fe3 70.3(4) . .
C63 C62 H62 125.0 . .
C61 C62 H62 125.0 . .
Fe3 C62 H62 125.8 . .
C62 C63 C64 106.5(7) . .
C62 C63 Fe3 69.6(4) . .
C64 C63 Fe3 70.2(4) . .
C62 C63 H63 126.8 . .
C64 C63 H63 126.8 . .
Fe3 C63 H63 125.0 . .
C63 C64 C65 108.5(7) . .
C63 C64 Fe3 69.5(4) . .
C65 C64 Fe3 69.7(4) . .
C63 C64 H64 125.7 . .
C65 C64 H64 125.7 . .
Fe3 C64 H64 126.6 . .
C61 C65 C64 107.7(7) . .
C61 C65 Fe3 69.8(4) . .
C64 C65 Fe3 69.9(4) . .
C61 C65 H65 126.1 . .
C64 C65 H65 126.1 . .
Fe3 C65 H65 125.7 . .
C72 C71 C74 109.6(16) . .
C72 C71 C73 117.9(11) . 2
C74 C71 C73 132.2(15) . 2
C73 C72 C71 119.0(12) . .
C73 C72 H72 120.5 . .
C71 C72 H72 120.5 . .
C72 C73 C71 123.1(10) . 2
C72 C73 H73 118.5 . .
C71 C73 H73 118.5 2 .
C71 C74 H74A 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
C71 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
H74C C74 H74B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 1.979(3) .
Mn1 O1 1.984(3) .
Mn1 O2 1.991(3) .
Mn1 O3 1.994(3) .
Mn1 O5 2.014(3) .
Mn1 O4 2.018(3) .
Fe1 C24 2.027(5) .
Fe1 C14 2.027(5) .
Fe1 C13 2.030(5) .
Fe1 C25 2.037(5) .
Fe1 C21 2.039(5) .
Fe1 C22 2.041(5) .
Fe1 C16 2.048(5) .
Fe1 C15 2.049(5) .
Fe1 C23 2.042(5) .
Fe1 C17 2.051(5) .
Fe2 C31 2.019(4) .
Fe2 C35 2.028(5) .
Fe2 C41 2.031(5) .
Fe2 C45 2.034(5) .
Fe2 C44 2.038(5) .
Fe2 C32 2.041(5) .
Fe2 C34 2.041(5) .
Fe2 C33 2.050(5) .
Fe2 C42 2.051(5) .
Fe2 C43 2.054(5) .
Fe3 C62 2.025(6) .
Fe3 C51 2.027(4) .
Fe3 C55 2.028(5) .
Fe3 C63 2.036(6) .
Fe3 C61 2.037(7) .
Fe3 C52 2.037(5) .
Fe3 C65 2.043(6) .
Fe3 C64 2.045(6) .
Fe3 C54 2.054(5) .
Fe3 C53 2.064(5) .
O1 C4 1.278(5) .
O2 C2 1.283(5) .
O3 C8 1.291(5) .
O4 C6 1.291(5) .
O5 C12 1.276(5) .
O6 C10 1.287(5) .
C1 C2 1.485(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.390(6) .
C3 C4 1.401(6) .
C3 H3 0.9500 .
C4 C13 1.473(6) .
C5 C6 1.437(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.424(7) .
C7 C8 1.390(6) .
C7 H7 0.9500 .
C8 C31 1.472(6) .
C9 C10 1.480(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.400(6) .
C11 C12 1.407(6) .
C11 H11 0.9500 .
C12 C51 1.472(6) .
C13 C17 1.425(7) .
C13 C14 1.440(7) .
C14 C15 1.404(7) .
C14 H14 0.9500 .
C15 C16 1.416(8) .
C15 H15 0.9500 .
C16 C17 1.418(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C21 C22 1.405(8) .
C21 C25 1.423(8) .
C21 H21 0.9500 .
C22 C23 1.415(7) .
C22 H22 0.9500 .
C23 C24 1.412(7) .
C23 H23 0.9500 .
C24 C25 1.414(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C35 1.431(6) .
C31 C32 1.433(7) .
C32 C33 1.418(7) .
C32 H32 0.9500 .
C33 C34 1.423(8) .
C33 H33 0.9500 .
C34 C35 1.410(7) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C41 C42 1.409(7) .
C41 C45 1.418(7) .
C41 H41 0.9500 .
C42 C43 1.421(7) .
C42 H42 0.9500 .
C43 C44 1.424(8) .
C43 H43 0.9500 .
C44 C45 1.403(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C51 C52 1.428(6) .
C51 C55 1.432(6) .
C52 C53 1.415(7) .
C52 H52 0.9500 .
C53 C54 1.410(8) .
C53 H53 0.9500 .
C54 C55 1.410(7) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C61 C65 1.392(9) .
C61 C62 1.398(10) .
C61 H61 0.9500 .
C62 C63 1.385(10) .
C62 H62 0.9500 .
C63 C64 1.407(9) .
C63 H63 0.9500 .
C64 C65 1.410(10) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C71 C72 1.382(14) .
C71 C74 1.39(2) .
C71 C73 1.393(14) 2
C72 C73 1.355(14) .
C72 H72 0.9500 .
C73 C71 1.393(14) 2
C73 H73 0.9500 .
C74 H74A 0.9800 .
C74 H74C 0.9800 .
C74 H74B 0.9800 .
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_4
Mn1 O2 C2 C3 16.8(6) . .
Mn1 O2 C2 C1 -164.5(3) . .
O2 C2 C3 C4 4.8(7) . .
C1 C2 C3 C4 -173.8(4) . .
Mn1 O1 C4 C3 -17.5(6) . .
Mn1 O1 C4 C13 162.9(3) . .
C2 C3 C4 O1 -4.5(7) . .
C2 C3 C4 C13 175.1(4) . .
Mn1 O4 C6 C7 21.3(6) . .
Mn1 O4 C6 C5 -160.4(3) . .
O4 C6 C7 C8 -2.4(7) . .
C5 C6 C7 C8 179.3(5) . .
Mn1 O3 C8 C7 -20.2(6) . .
Mn1 O3 C8 C31 158.9(3) . .
C6 C7 C8 O3 2.0(7) . .
C6 C7 C8 C31 -177.1(4) . .
Mn1 O6 C10 C11 18.9(6) . .
Mn1 O6 C10 C9 -161.5(3) . .
O6 C10 C11 C12 4.5(7) . .
C9 C10 C11 C12 -175.0(4) . .
Mn1 O5 C12 C11 -20.0(6) . .
Mn1 O5 C12 C51 162.9(3) . .
C10 C11 C12 O5 -3.6(7) . .
C10 C11 C12 C51 173.5(4) . .
O1 C4 C13 C17 -5.3(6) . .
C3 C4 C13 C17 175.0(4) . .
O1 C4 C13 C14 -178.5(4) . .
C3 C4 C13 C14 1.9(7) . .
O1 C4 C13 Fe1 -91.6(5) . .
C3 C4 C13 Fe1 88.8(5) . .
C17 C13 C14 C15 0.4(5) . .
C4 C13 C14 C15 174.5(4) . .
Fe1 C13 C14 C15 60.6(3) . .
C17 C13 C14 Fe1 -60.2(3) . .
C4 C13 C14 Fe1 113.9(5) . .
C13 C14 C15 C16 -1.3(6) . .
Fe1 C14 C15 C16 58.4(3) . .
C13 C14 C15 Fe1 -59.7(3) . .
C14 C15 C16 C17 1.7(6) . .
Fe1 C15 C16 C17 59.7(3) . .
C14 C15 C16 Fe1 -58.0(3) . .
C15 C16 C17 C13 -1.5(5) . .
Fe1 C16 C17 C13 58.2(3) . .
C15 C16 C17 Fe1 -59.7(3) . .
C14 C13 C17 C16 0.7(5) . .
C4 C13 C17 C16 -173.7(4) . .
Fe1 C13 C17 C16 -58.8(3) . .
C14 C13 C17 Fe1 59.4(3) . .
C4 C13 C17 Fe1 -115.0(4) . .
C25 C21 C22 C23 -0.2(6) . .
Fe1 C21 C22 C23 -59.4(3) . .
C25 C21 C22 Fe1 59.2(3) . .
C21 C22 C23 C24 0.7(5) . .
Fe1 C22 C23 C24 -58.7(3) . .
C21 C22 C23 Fe1 59.4(3) . .
C22 C23 C24 C25 -1.0(5) . .
Fe1 C23 C24 C25 -60.0(3) . .
C22 C23 C24 Fe1 59.0(3) . .
C23 C24 C25 C21 0.8(6) . .
Fe1 C24 C25 C21 -59.3(3) . .
C23 C24 C25 Fe1 60.2(3) . .
C22 C21 C25 C24 -0.3(6) . .
Fe1 C21 C25 C24 59.1(3) . .
C22 C21 C25 Fe1 -59.4(3) . .
O3 C8 C31 C35 179.5(4) . .
C7 C8 C31 C35 -1.3(7) . .
O3 C8 C31 C32 -12.4(6) . .
C7 C8 C31 C32 166.8(4) . .
O3 C8 C31 Fe2 -96.1(4) . .
C7 C8 C31 Fe2 83.1(5) . .
C35 C31 C32 C33 0.7(5) . .
C8 C31 C32 C33 -169.4(4) . .
Fe2 C31 C32 C33 -59.1(3) . .
C35 C31 C32 Fe2 59.8(3) . .
C8 C31 C32 Fe2 -110.3(4) . .
C31 C32 C33 C34 -0.7(5) . .
Fe2 C32 C33 C34 -58.9(3) . .
C31 C32 C33 Fe2 58.1(3) . .
C32 C33 C34 C35 0.5(6) . .
Fe2 C33 C34 C35 -58.4(3) . .
C32 C33 C34 Fe2 58.9(3) . .
C33 C34 C35 C31 0.0(5) . .
Fe2 C34 C35 C31 -58.9(3) . .
C33 C34 C35 Fe2 58.9(4) . .
C32 C31 C35 C34 -0.4(5) . .
C8 C31 C35 C34 169.3(4) . .
Fe2 C31 C35 C34 59.7(3) . .
C32 C31 C35 Fe2 -60.1(3) . .
C8 C31 C35 Fe2 109.6(4) . .
C45 C41 C42 C43 -0.6(5) . .
Fe2 C41 C42 C43 59.2(3) . .
C45 C41 C42 Fe2 -59.8(3) . .
C41 C42 C43 C44 0.2(6) . .
Fe2 C42 C43 C44 58.9(3) . .
C41 C42 C43 Fe2 -58.7(3) . .
C42 C43 C44 C45 0.2(6) . .
Fe2 C43 C44 C45 59.5(4) . .
C42 C43 C44 Fe2 -59.3(3) . .
C43 C44 C45 C41 -0.6(6) . .
Fe2 C44 C45 C41 59.3(3) . .
C43 C44 C45 Fe2 -59.9(4) . .
C42 C41 C45 C44 0.7(5) . .
Fe2 C41 C45 C44 -59.6(3) . .
C42 C41 C45 Fe2 60.3(3) . .
O5 C12 C51 C52 -5.4(6) . .
C11 C12 C51 C52 177.2(4) . .
O5 C12 C51 C55 -179.3(4) . .
C11 C12 C51 C55 3.3(7) . .
O5 C12 C51 Fe3 -91.9(4) . .
C11 C12 C51 Fe3 90.8(5) . .
C55 C51 C52 C53 -1.2(5) . .
C12 C51 C52 C53 -176.1(4) . .
Fe3 C51 C52 C53 -60.5(3) . .
C55 C51 C52 Fe3 59.3(3) . .
C12 C51 C52 Fe3 -115.6(4) . .
C51 C52 C53 C54 0.8(5) . .
Fe3 C52 C53 C54 -58.6(3) . .
C51 C52 C53 Fe3 59.4(3) . .
C52 C53 C54 C55 -0.1(6) . .
Fe3 C53 C54 C55 -58.2(4) . .
C52 C53 C54 Fe3 58.1(3) . .
C53 C54 C55 C51 -0.6(6) . .
Fe3 C54 C55 C51 -59.8(3) . .
C53 C54 C55 Fe3 59.1(4) . .
C52 C51 C55 C54 1.1(5) . .
C12 C51 C55 C54 175.9(4) . .
Fe3 C51 C55 C54 60.7(3) . .
C52 C51 C55 Fe3 -59.6(3) . .
C12 C51 C55 Fe3 115.2(4) . .
C65 C61 C62 C63 -0.9(7) . .
Fe3 C61 C62 C63 59.5(4) . .
C65 C61 C62 Fe3 -60.4(4) . .
C61 C62 C63 C64 1.5(7) . .
Fe3 C62 C63 C64 60.9(4) . .
C61 C62 C63 Fe3 -59.4(4) . .
C62 C63 C64 C65 -1.5(7) . .
Fe3 C63 C64 C65 59.0(4) . .
C62 C63 C64 Fe3 -60.5(4) . .
C62 C61 C65 C64 -0.1(7) . .
Fe3 C61 C65 C64 -59.9(4) . .
C62 C61 C65 Fe3 59.8(4) . .
C63 C64 C65 C61 1.0(7) . .
Fe3 C64 C65 C61 59.8(4) . .
C63 C64 C65 Fe3 -58.8(4) . .
C74 C71 C72 C73 175.8(10) . .
C73 C71 C72 C73 0.8(13) 2 .
C71 C72 C73 C71 -0.8(14) . 2
