#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061555.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_4061555
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050333a
_journal_year                    2005
_chemical_formula_sum            'C72 H48 Fe12 O36 S6'
_chemical_formula_weight         2351.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.362(3)
_cell_angle_beta                 104.027(3)
_cell_angle_gamma                110.708(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9871(19)
_cell_length_b                   16.828(2)
_cell_length_c                   20.682(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4552.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.715
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061555
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
Fe1 Fe 0.82944(7) 0.55786(6) -0.17659(5) 0.0589(3) Uani 1 1 d . . .
Fe2 Fe 0.96918(7) 0.71464(6) -0.09356(5) 0.0578(3) Uani 1 1 d . . .
Fe3 Fe 1.16367(6) 1.01119(6) 0.24572(5) 0.0561(3) Uani 1 1 d . . .
Fe4 Fe 1.30976(6) 0.94877(6) 0.27638(4) 0.0491(2) Uani 1 1 d . . .
Fe5 Fe 0.65899(6) 0.87604(6) 0.02520(4) 0.0506(2) Uani 1 1 d . . .
Fe6 Fe 0.58474(6) 0.89262(6) 0.12971(4) 0.0529(2) Uani 1 1 d . . .
Fe7 Fe 0.46576(6) 0.29095(6) 0.49268(4) 0.0492(2) Uani 1 1 d . . .
Fe8 Fe 0.62791(6) 0.27586(6) 0.56857(5) 0.0524(2) Uani 1 1 d . . .
Fe9 Fe 0.41385(7) 0.58245(6) 0.76448(5) 0.0535(3) Uani 1 1 d . . .
Fe10 Fe 0.27213(7) 0.57479(6) 0.82657(5) 0.0564(3) Uani 1 1 d . . .
Fe11 Fe 0.01203(7) 0.29777(6) 0.46660(5) 0.0571(3) Uani 1 1 d . . .
Fe12 Fe -0.10252(6) 0.13270(6) 0.38491(4) 0.0559(3) Uani 1 1 d . . .
S1 S 0.81951(12) 0.63855(11) -0.08294(8) 0.0569(4) Uani 1 1 d . . .
S2 S 1.15694(11) 0.87927(10) 0.19652(8) 0.0520(4) Uani 1 1 d . . .
S3 S 0.72887(11) 0.87830(10) 0.13462(8) 0.0471(4) Uani 1 1 d . . .
S4 S 0.51678(11) 0.31346(10) 0.60752(8) 0.0490(4) Uani 1 1 d . . .
S5 S 0.26053(11) 0.47451(10) 0.73575(8) 0.0488(4) Uani 1 1 d . . .
S6 S 0.05595(11) 0.18258(10) 0.45766(7) 0.0513(4) Uani 1 1 d . . .
O1 O 0.6291(4) 0.4123(4) -0.2269(3) 0.127(2) Uani 1 1 d . . .
O2 O 0.9234(4) 0.5265(3) -0.2807(3) 0.0824(15) Uani 1 1 d . . .
O3 O 0.9098(6) 0.4521(5) -0.1028(3) 0.134(3) Uani 1 1 d . . .
O4 O 1.1251(4) 0.7683(4) -0.1583(3) 0.0979(18) Uani 1 1 d . . .
O5 O 1.0861(5) 0.6380(5) -0.0113(3) 0.140(3) Uani 1 1 d . . .
O6 O 1.0418(4) 0.8797(4) 0.0134(3) 0.114(2) Uani 1 1 d . . .
O7 O 0.9790(4) 1.0000(4) 0.1502(3) 0.114(2) Uani 1 1 d . . .
O8 O 1.0806(4) 0.9604(4) 0.3544(3) 0.1033(19) Uani 1 1 d . . .
O9 O 1.2343(4) 1.1942(4) 0.3224(3) 0.0964(18) Uani 1 1 d . . .
O10 O 1.3763(4) 0.8110(4) 0.2387(3) 0.0941(17) Uani 1 1 d . . .
O11 O 1.4987(4) 1.0812(3) 0.3777(3) 0.0971(19) Uani 1 1 d . . .
O12 O 1.2444(3) 0.8894(3) 0.3882(2) 0.0712(14) Uani 1 1 d . . .
O13 O 0.8206(4) 0.8718(4) -0.0277(3) 0.0999(19) Uani 1 1 d . . .
O14 O 0.5426(4) 0.6865(3) -0.0210(3) 0.1004(19) Uani 1 1 d . . .
O15 O 0.5190(4) 0.8881(3) -0.0942(2) 0.0917(18) Uani 1 1 d . . .
O16 O 0.4604(4) 0.7045(4) 0.1072(4) 0.130(3) Uani 1 1 d . . .
O17 O 0.4001(4) 0.9061(3) 0.0580(3) 0.0855(16) Uani 1 1 d . . .
O18 O 0.6040(4) 0.9399(4) 0.2758(3) 0.0978(18) Uani 1 1 d . . .
O19 O 0.3078(4) 0.3551(3) 0.4780(3) 0.105(2) Uani 1 1 d . . .
O20 O 0.3334(4) 0.1044(3) 0.4580(2) 0.0797(15) Uani 1 1 d . . .
O21 O 0.4646(4) 0.2608(4) 0.3500(3) 0.0975(19) Uani 1 1 d . . .
O22 O 0.5216(4) 0.0880(3) 0.5543(3) 0.0924(17) Uani 1 1 d . . .
O23 O 0.7180(4) 0.2311(4) 0.4667(3) 0.107(2) Uani 1 1 d . . .
O24 O 0.7858(4) 0.3110(3) 0.6971(3) 0.0992(19) Uani 1 1 d . . .
O25 O 0.4734(5) 0.5236(4) 0.6476(3) 0.1010(19) Uani 1 1 d . . .
O26 O 0.5229(4) 0.5106(4) 0.8580(3) 0.0982(18) Uani 1 1 d . . .
O27 O 0.5857(4) 0.7525(3) 0.8272(3) 0.1039(19) Uani 1 1 d . . .
O28 O 0.3657(4) 0.5061(3) 0.9322(2) 0.0789(15) Uani 1 1 d . . .
O29 O 0.3350(5) 0.7362(4) 0.9335(3) 0.124(2) Uani 1 1 d . . .
O30 O 0.0686(4) 0.4814(5) 0.8278(4) 0.136(3) Uani 1 1 d . . .
O31 O 0.2020(4) 0.4424(4) 0.5539(3) 0.0929(17) Uani 1 1 d . . .
O32 O -0.0714(4) 0.2651(4) 0.5780(3) 0.0955(17) Uani 1 1 d . . .
O33 O -0.1028(5) 0.4024(4) 0.4367(3) 0.128(2) Uani 1 1 d . . .
O34 O -0.2015(4) 0.0607(4) 0.4807(3) 0.110(2) Uani 1 1 d . . .
O35 O -0.2824(4) 0.1542(3) 0.3133(3) 0.0886(16) Uani 1 1 d . . .
O36 O -0.1413(4) -0.0437(4) 0.3084(3) 0.0929(17) Uani 1 1 d . . .
C1 C 0.7072(6) 0.4690(5) -0.2079(4) 0.081(2) Uani 1 1 d . . .
C2 C 0.8852(5) 0.5370(4) -0.2418(4) 0.0619(19) Uani 1 1 d . . .
C3 C 0.8836(6) 0.4978(6) -0.1291(4) 0.087(2) Uani 1 1 d . . .
C4 C 1.0647(6) 0.7471(4) -0.1329(3) 0.065(2) Uani 1 1 d . . .
C5 C 1.0369(5) 0.6645(5) -0.0441(4) 0.082(2) Uani 1 1 d . . .
C6 C 1.0115(6) 0.8139(5) -0.0278(4) 0.081(2) Uani 1 1 d . . .
C7 C 1.0491(5) 1.0039(4) 0.1877(4) 0.071(2) Uani 1 1 d . . .
C8 C 1.1160(5) 0.9782(5) 0.3126(4) 0.066(2) Uani 1 1 d . . .
C9 C 1.2089(5) 1.1220(5) 0.2924(4) 0.070(2) Uani 1 1 d . . .
C10 C 1.3518(5) 0.8649(5) 0.2549(4) 0.0625(19) Uani 1 1 d . . .
C11 C 1.4245(5) 1.0295(5) 0.3386(4) 0.0640(19) Uani 1 1 d . . .
C12 C 1.2678(4) 0.9151(4) 0.3453(3) 0.0515(16) Uani 1 1 d . . .
C13 C 0.7564(6) 0.8731(5) -0.0081(4) 0.068(2) Uani 1 1 d . . .
C14 C 0.5878(5) 0.7620(5) -0.0009(3) 0.069(2) Uani 1 1 d . . .
C15 C 0.5743(5) 0.8855(4) -0.0475(3) 0.0638(19) Uani 1 1 d . . .
C16 C 0.5102(6) 0.7761(6) 0.1135(4) 0.082(2) Uani 1 1 d . . .
C17 C 0.4733(5) 0.9037(5) 0.0885(3) 0.0664(19) Uani 1 1 d . . .
C18 C 0.5955(5) 0.9199(5) 0.2180(4) 0.067(2) Uani 1 1 d . . .
C37 C 0.3682(5) 0.3287(4) 0.4835(4) 0.067(2) Uani 1 1 d . . .
C38 C 0.3884(5) 0.1755(5) 0.4726(3) 0.0574(18) Uani 1 1 d . . .
C39 C 0.4674(5) 0.2742(4) 0.4070(4) 0.066(2) Uani 1 1 d . . .
C40 C 0.5599(5) 0.1613(5) 0.5583(3) 0.0626(19) Uani 1 1 d . . .
C41 C 0.6836(5) 0.2493(5) 0.5062(4) 0.070(2) Uani 1 1 d . . .
C42 C 0.7226(5) 0.2954(4) 0.6471(4) 0.0625(19) Uani 1 1 d . . .
C43 C 0.4504(5) 0.5463(5) 0.6931(4) 0.068(2) Uani 1 1 d . . .
C44 C 0.4770(5) 0.5382(5) 0.8232(4) 0.0654(19) Uani 1 1 d . . .
C45 C 0.5164(5) 0.6861(5) 0.8024(4) 0.069(2) Uani 1 1 d . . .
C46 C 0.3328(5) 0.5335(4) 0.8903(3) 0.0605(18) Uani 1 1 d . . .
C47 C 0.3107(6) 0.6733(5) 0.8926(4) 0.080(2) Uani 1 1 d . . .
C48 C 0.1485(6) 0.5195(6) 0.8287(4) 0.084(2) Uani 1 1 d . . .
C49 C 0.1275(5) 0.3856(5) 0.5206(4) 0.071(2) Uani 1 1 d . . .
C50 C -0.0405(5) 0.2736(5) 0.5320(4) 0.0641(19) Uani 1 1 d . . .
C51 C -0.0585(6) 0.3612(6) 0.4469(4) 0.088(3) Uani 1 1 d . . .
C52 C -0.1606(5) 0.0940(5) 0.4461(4) 0.071(2) Uani 1 1 d . . .
C53 C -0.2123(5) 0.1452(5) 0.3410(3) 0.066(2) Uani 1 1 d . . .
C54 C -0.1260(5) 0.0259(5) 0.3384(3) 0.066(2) Uani 1 1 d . . .
C19 C 0.7588(7) 0.6248(7) -0.2346(4) 0.084(3) Uani 1 1 d . . .
H19A H 0.724(5) 0.590(5) -0.282(4) 0.100 Uiso 1 1 d . . .
H19B H 0.710(5) 0.629(5) -0.218(4) 0.100 Uiso 1 1 d . . .
C20 C 0.8520(7) 0.6942(5) -0.2126(4) 0.078(2) Uani 1 1 d . . .
H20 H 0.8949 0.6908 -0.2377 0.094 Uiso 1 1 calc R . .
C21 C 0.8899(6) 0.7693(5) -0.1569(4) 0.083(2) Uani 1 1 d . . .
H21A H 0.8380 0.7793 -0.1410 0.099 Uiso 1 1 calc R . .
H21B H 0.9333 0.8222 -0.1652 0.099 Uiso 1 1 calc R . .
C24 C 1.3588(3) 0.9957(3) 0.1972(2) 0.069(2) Uani 1 1 d . . .
H24A H 1.4313 1.0193 0.2071 0.083 Uiso 1 1 calc R . .
H24B H 1.3232 0.9550 0.1513 0.083 Uiso 1 1 calc R . .
C23 C 1.3214(3) 1.0600(3) 0.2128(2) 0.0637(19) Uani 1 1 d R . .
H23 H 1.3598 1.1080 0.2517 0.076 Uiso 1 1 calc R . .
C22 C 1.2265(3) 1.0540(3) 0.1711(2) 0.071(2) Uani 1 1 d R . .
H22A H 1.1986 1.0105 0.1264 0.085 Uiso 1 1 d R . .
H22B H 1.2269 1.1104 0.1661 0.085 Uiso 1 1 d R . .
C27 C 0.6712(3) 1.0286(3) 0.1510(3) 0.0614(18) Uani 1 1 d . . .
H27A H 0.6375 1.0648 0.1650 0.074 Uiso 1 1 calc R . .
H27B H 0.7383 1.0486 0.1838 0.074 Uiso 1 1 calc R . .
C26 C 0.6696(3) 1.0196(3) 0.0819(3) 0.0582(18) Uani 1 1 d R . .
H26 H 0.6120 1.0172 0.0504 0.070 Uiso 1 1 calc R . .
C25 C 0.7443(5) 1.0141(4) 0.0556(3) 0.0607(18) Uani 1 1 d . . .
H25A H 0.8098 1.0338 0.0904 0.073 Uiso 1 1 calc R . .
H25B H 0.7493 1.0401 0.0174 0.073 Uiso 1 1 calc R . .
C28 C 0.8273(5) 0.5898(4) -0.0106(3) 0.0577(17) Uani 1 1 d . . .
H28A H 0.7637 0.5404 -0.0192 0.069 Uiso 1 1 calc R . .
H28B H 0.8795 0.5677 -0.0062 0.069 Uiso 1 1 calc R . .
C29 C 1.0724(4) 0.7889(4) 0.2196(3) 0.0563(17) Uani 1 1 d . . .
H29A H 1.0964 0.7424 0.2199 0.068 Uiso 1 1 calc R . .
H29B H 1.0701 0.8097 0.2655 0.068 Uiso 1 1 calc R . .
C30 C 0.7201(4) 0.7714(4) 0.1463(3) 0.0503(16) Uani 1 1 d . . .
H30A H 0.7242 0.7718 0.1939 0.060 Uiso 1 1 calc R . .
H30B H 0.6549 0.7264 0.1166 0.060 Uiso 1 1 calc R . .
C36 C 0.7802(5) 0.6858(4) 0.0688(3) 0.0493(16) Uani 1 1 d . . .
H36 H 0.7165 0.6635 0.0358 0.059 Uiso 1 1 calc R . .
C31 C 0.8509(5) 0.6570(4) 0.0555(3) 0.0463(15) Uani 1 1 d . . .
C32 C 0.9457(4) 0.6922(4) 0.1055(3) 0.0476(16) Uani 1 1 d . . .
H32 H 0.9948 0.6740 0.0973 0.057 Uiso 1 1 calc R . .
C33 C 0.9692(4) 0.7538(4) 0.1674(3) 0.0446(15) Uani 1 1 d . . .
C34 C 0.8971(4) 0.7807(3) 0.1780(3) 0.0395(14) Uani 1 1 d . . .
H34 H 0.9127 0.8230 0.2188 0.047 Uiso 1 1 calc R . .
C35 C 0.8014(4) 0.7473(4) 0.1302(3) 0.0412(14) Uani 1 1 d . . .
C55 C 0.5593(4) 0.4262(3) 0.5133(2) 0.0627(19) Uani 1 1 d . . .
H55A H 0.5457 0.4507 0.4746 0.075 Uiso 1 1 calc R . .
H55B H 0.5616 0.4631 0.5555 0.075 Uiso 1 1 calc R . .
C56 C 0.6415(4) 0.4037(3) 0.5207(2) 0.0619(18) Uani 1 1 d R . .
H56 H 0.6510 0.3810 0.4801 0.074 Uiso 1 1 calc R . .
C57 C 0.7106(5) 0.4118(4) 0.5826(4) 0.072(2) Uani 1 1 d . . .
H57A H 0.7099 0.4499 0.6229 0.087 Uiso 1 1 calc R . .
H57B H 0.7787 0.4268 0.5812 0.087 Uiso 1 1 calc R . .
C58 C 0.3406(5) 0.6405(4) 0.7004(4) 0.071(2) Uani 1 1 d . . .
H58A H 0.3868 0.6889 0.6890 0.086 Uiso 1 1 calc R . .
H58B H 0.2889 0.5981 0.6585 0.086 Uiso 1 1 calc R . .
C59 C 0.3007(7) 0.6691(5) 0.7504(4) 0.077(2) Uani 1 1 d . . .
H59 H 0.3438 0.7206 0.7854 0.092 Uiso 1 1 calc R . .
C60 C 0.2039(6) 0.6279(5) 0.7524(4) 0.084(2) Uani 1 1 d . . .
H60A H 0.1561 0.5845 0.7097 0.101 Uiso 1 1 calc R . .
H60B H 0.1768 0.6677 0.7707 0.101 Uiso 1 1 calc R . .
C61 C 0.0738(5) 0.3262(5) 0.3866(3) 0.078(2) Uani 1 1 d . . .
H61A H 0.0858 0.3849 0.3811 0.094 Uiso 1 1 calc R . .
H61B H 0.1325 0.3134 0.3887 0.094 Uiso 1 1 calc R . .
C62 C -0.0170(5) 0.2595(6) 0.3399(4) 0.074(2) Uani 1 1 d . . .
H62 H -0.0707 0.2755 0.3273 0.089 Uiso 1 1 calc R . .
C63 C -0.0360(5) 0.1722(5) 0.3103(3) 0.071(2) Uani 1 1 d . . .
H63A H 0.0246 0.1622 0.3133 0.085 Uiso 1 1 calc R . .
H63B H -0.0827 0.1481 0.2632 0.085 Uiso 1 1 calc R . .
C64 C 0.4362(4) 0.2265(4) 0.6370(3) 0.0574(17) Uani 1 1 d . . .
H64A H 0.4172 0.1694 0.6056 0.069 Uiso 1 1 calc R . .
H64B H 0.4737 0.2273 0.6827 0.069 Uiso 1 1 calc R . .
C65 C 0.2600(4) 0.3748(3) 0.7582(3) 0.0501(16) Uani 1 1 d . . .
H65A H 0.3191 0.3898 0.7977 0.060 Uiso 1 1 calc R . .
H65B H 0.2007 0.3475 0.7712 0.060 Uiso 1 1 calc R . .
C66 C 0.0646(4) 0.1405(4) 0.5337(3) 0.0522(17) Uani 1 1 d . . .
H66A H 0.0092 0.1396 0.5504 0.063 Uiso 1 1 calc R . .
H66B H 0.0588 0.0803 0.5210 0.063 Uiso 1 1 calc R . .
C72 C 0.2518(4) 0.1891(4) 0.5889(3) 0.0457(15) Uani 1 1 d . . .
H72 H 0.2491 0.1482 0.5515 0.055 Uiso 1 1 calc R . .
C67 C 0.3434(4) 0.2392(4) 0.6399(3) 0.0453(15) Uani 1 1 d . . .
C68 C 0.3456(5) 0.3008(4) 0.6949(3) 0.0479(16) Uani 1 1 d . . .
H68 H 0.4066 0.3362 0.7297 0.058 Uiso 1 1 calc R . .
C69 C 0.2599(4) 0.3104(3) 0.6989(3) 0.0397(14) Uani 1 1 d . . .
C70 C 0.1688(4) 0.2579(4) 0.6469(3) 0.0448(15) Uani 1 1 d . . .
H70 H 0.1104 0.2640 0.6497 0.054 Uiso 1 1 calc R . .
C71 C 0.1634(4) 0.1968(4) 0.5909(3) 0.0449(15) Uani 1 1 d . . .
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 C3 1.778(8) . ?
Fe1 C1 1.784(8) . ?
Fe1 C2 1.800(8) . ?
Fe1 C19 2.121(8) . ?
Fe1 S1 2.246(2) . ?
Fe1 C20 2.462(7) . ?
Fe1 Fe2 2.6778(13) . ?
Fe2 C6 1.771(9) . ?
Fe2 C4 1.779(8) . ?
Fe2 C5 1.781(8) . ?
Fe2 C21 2.093(6) . ?
Fe2 S1 2.2402(19) . ?
Fe3 C9 1.753(8) . ?
Fe3 C8 1.783(8) . ?
Fe3 C7 1.791(7) . ?
Fe3 C22 2.091(3) . ?
Fe3 S2 2.243(2) . ?
Fe3 Fe4 2.7330(12) . ?
Fe4 C10 1.774(8) . ?
Fe4 C11 1.779(7) . ?
Fe4 C12 1.787(7) . ?
Fe4 C24 2.106(3) . ?
Fe4 S2 2.2327(17) . ?
Fe4 C23 2.437(4) . ?
Fe5 C14 1.746(7) . ?
Fe5 C13 1.771(9) . ?
Fe5 C15 1.787(7) . ?
Fe5 C25 2.112(6) . ?
Fe5 S3 2.2391(16) . ?
Fe5 C26 2.440(5) . ?
Fe5 Fe6 2.6790(14) . ?
Fe6 C18 1.762(8) . ?
Fe6 C17 1.770(7) . ?
Fe6 C16 1.806(9) . ?
Fe6 C27 2.099(4) . ?
Fe6 S3 2.2370(18) . ?
Fe7 C39 1.757(8) . ?
Fe7 C37 1.771(7) . ?
Fe7 C38 1.790(7) . ?
Fe7 C55 2.113(4) . ?
Fe7 S4 2.2341(17) . ?
Fe7 Fe8 2.6741(12) . ?
Fe8 C42 1.773(7) . ?
Fe8 C41 1.777(9) . ?
Fe8 C40 1.781(8) . ?
Fe8 C57 2.111(6) . ?
Fe8 S4 2.2478(19) . ?
Fe8 C56 2.476(4) . ?
Fe9 C45 1.759(7) . ?
Fe9 C44 1.778(8) . ?
Fe9 C43 1.785(8) . ?
Fe9 C58 2.096(6) . ?
Fe9 S5 2.2289(17) . ?
Fe9 Fe10 2.7129(14) . ?
Fe10 C48 1.771(9) . ?
Fe10 C47 1.774(8) . ?
Fe10 C46 1.793(7) . ?
Fe10 C60 2.128(6) . ?
Fe10 S5 2.2380(19) . ?
Fe10 C59 2.418(7) . ?
Fe11 C50 1.756(8) . ?
Fe11 C49 1.773(7) . ?
Fe11 C51 1.775(8) . ?
Fe11 C61 2.125(7) . ?
Fe11 S6 2.2516(19) . ?
Fe11 C62 2.484(7) . ?
Fe11 Fe12 2.6855(13) . ?
Fe12 C54 1.762(8) . ?
Fe12 C53 1.778(7) . ?
Fe12 C52 1.785(8) . ?
Fe12 C63 2.105(6) . ?
Fe12 S6 2.2485(16) . ?
S1 C28 1.820(6) . ?
S2 C29 1.820(6) . ?
S3 C30 1.818(6) . ?
S4 C64 1.835(6) . ?
S5 C65 1.811(5) . ?
S6 C66 1.823(5) . ?
O1 C1 1.140(8) . ?
O2 C2 1.120(8) . ?
O3 C3 1.135(8) . ?
O4 C4 1.133(8) . ?
O5 C5 1.137(7) . ?
O6 C6 1.144(8) . ?
O7 C7 1.118(7) . ?
O8 C8 1.145(8) . ?
O9 C9 1.148(8) . ?
O10 C10 1.124(7) . ?
O11 C11 1.140(7) . ?
O12 C12 1.126(6) . ?
O13 C13 1.137(8) . ?
O14 C14 1.153(7) . ?
O15 C15 1.128(6) . ?
O16 C16 1.136(8) . ?
O17 C17 1.143(7) . ?
O18 C18 1.150(8) . ?
O19 C37 1.133(7) . ?
O20 C38 1.125(7) . ?
O21 C39 1.151(7) . ?
O22 C40 1.141(7) . ?
O23 C41 1.124(8) . ?
O24 C42 1.138(6) . ?
O25 C43 1.132(8) . ?
O26 C44 1.140(7) . ?
O27 C45 1.152(7) . ?
O28 C46 1.135(7) . ?
O29 C47 1.122(8) . ?
O30 C48 1.133(8) . ?
O31 C49 1.137(7) . ?
O32 C50 1.162(8) . ?
O33 C51 1.127(8) . ?
O34 C52 1.141(8) . ?
O35 C53 1.141(7) . ?
O36 C54 1.146(7) . ?
C19 C20 1.374(11) . ?
C19 H19A 0.95(7) . ?
C19 H19B 0.90(7) . ?
C20 C21 1.394(9) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C23 1.4102 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 C22 1.4324 . ?
C23 H23 0.9300 . ?
C22 H22A 0.9699 . ?
C22 H22B 0.9699 . ?
C27 C26 1.4065 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C25 1.381(8) . ?
C26 H26 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C28 C31 1.501(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C33 1.497(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.503(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C36 C31 1.377(8) . ?
C36 C35 1.388(8) . ?
C36 H36 0.9300 . ?
C31 C32 1.390(7) . ?
C32 C33 1.388(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(8) . ?
C34 C35 1.383(7) . ?
C34 H34 0.9300 . ?
C55 C56 1.3939 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.391(7) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.414(10) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.385(10) . ?
C59 H59 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.405(9) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.393(9) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C67 1.493(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C69 1.498(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C71 1.511(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C72 C67 1.377(7) . ?
C72 C71 1.386(8) . ?
C72 H72 0.9300 . ?
C67 C68 1.395(8) . ?
C68 C69 1.369(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.388(7) . ?
C70 C71 1.383(8) . ?
C70 H70 0.9300 . ?
