#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300512.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_4300512
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051471v
_journal_year                    2006
_chemical_formula_sum            'C98 H86 Fe2 N2 O8'
_chemical_formula_weight         1531.39
_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                115.544(3)
_cell_angle_beta                 108.042(4)
_cell_angle_gamma                98.087(4)
_cell_formula_units_Z            1
_cell_length_a                   12.311(3)
_cell_length_b                   13.322(3)
_cell_length_c                   14.608(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1947.5(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.306
_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               4300512
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 0.84731(3) 0.97031(3) 0.52537(3) 0.02518(10) Uani 1 1 d . . .
N1 N 0.69048(18) 0.97169(17) 0.41491(16) 0.0298(4) Uani 1 1 d . . .
O1 O 0.87424(16) 0.83874(14) 0.41542(14) 0.0346(4) Uani 1 1 d . . .
O2 O 0.94963(15) 1.13574(14) 0.59835(15) 0.0368(4) Uani 1 1 d . . .
O3 O 0.76310(17) 0.94887(15) 0.61385(14) 0.0380(4) Uani 1 1 d . . .
O4 O 0.93618(17) 0.93062(16) 0.69687(17) 0.0489(5) Uani 1 1 d . . .
C1 C 0.5922(2) 0.8771(2) 0.3623(2) 0.0350(5) Uani 1 1 d . . .
H1A H 0.6015 0.8098 0.3673 0.042 Uiso 1 1 calc R . .
C2 C 0.4780(2) 0.8716(2) 0.3010(2) 0.0360(6) Uani 1 1 d . . .
C3 C 0.4670(2) 0.9722(3) 0.2970(2) 0.0424(6) Uani 1 1 d . . .
H3A H 0.3901 0.9744 0.2589 0.051 Uiso 1 1 calc R . .
C4 C 0.5681(2) 1.0691(2) 0.3485(2) 0.0396(6) Uani 1 1 d . . .
H4A H 0.5616 1.1372 0.3440 0.047 Uiso 1 1 calc R . .
C5 C 0.6783(2) 1.0658(2) 0.4063(2) 0.0335(5) Uani 1 1 d . . .
H5A H 0.7476 1.1323 0.4411 0.040 Uiso 1 1 calc R . .
C6 C 0.3701(2) 0.7628(2) 0.2463(2) 0.0432(6) Uani 1 1 d . . .
H6A H 0.3972 0.6928 0.2282 0.052 Uiso 1 1 calc R . .
H6B H 0.3125 0.7526 0.1759 0.052 Uiso 1 1 calc R . .
C7 C 0.3075(3) 0.7731(3) 0.3233(3) 0.0506(7) Uani 1 1 d . . .
H7A H 0.2382 0.7022 0.2865 0.076 Uiso 1 1 calc R . .
H7B H 0.2798 0.8419 0.3405 0.076 Uiso 1 1 calc R . .
H7C H 0.3642 0.7819 0.3925 0.076 Uiso 1 1 calc R . .
C8 C 0.8326(2) 0.92684(19) 0.6842(2) 0.0314(5) Uani 1 1 d . . .
C9 C 0.7741(2) 0.89183(19) 0.74753(18) 0.0259(5) Uani 1 1 d . . .
C10 C 0.6851(2) 0.78184(19) 0.68885(19) 0.0273(5) Uani 1 1 d . . .
C11 C 0.6299(2) 0.7469(2) 0.7450(2) 0.0366(6) Uani 1 1 d . . .
H11A H 0.5702 0.6721 0.7061 0.044 Uiso 1 1 calc R . .
C12 C 0.6615(3) 0.8203(2) 0.8570(2) 0.0438(7) Uani 1 1 d . . .
H12A H 0.6247 0.7951 0.8951 0.053 Uiso 1 1 calc R . .
C13 C 0.7461(2) 0.9296(2) 0.9136(2) 0.0379(6) Uani 1 1 d . . .
H13A H 0.7654 0.9799 0.9903 0.046 Uiso 1 1 calc R . .
C14 C 0.8041(2) 0.9683(2) 0.86102(19) 0.0291(5) Uani 1 1 d . . .
C15 C 0.6459(2) 0.70123(19) 0.56713(19) 0.0273(5) Uani 1 1 d . . .
C16 C 0.7274(2) 0.6692(2) 0.5214(2) 0.0339(5) Uani 1 1 d . . .
H16A H 0.8107 0.6962 0.5689 0.041 Uiso 1 1 calc R . .
C17 C 0.6887(2) 0.5982(2) 0.4071(2) 0.0383(6) Uani 1 1 d . . .
H17A H 0.7462 0.5780 0.3776 0.046 Uiso 1 1 calc R . .
C18 C 0.5687(2) 0.5564(2) 0.3358(2) 0.0348(6) Uani 1 1 d . . .
C19 C 0.4866(2) 0.5855(2) 0.3815(2) 0.0376(6) Uani 1 1 d . . .
H19A H 0.4030 0.5563 0.3341 0.045 Uiso 1 1 calc R . .
C20 C 0.5251(2) 0.6569(2) 0.4957(2) 0.0349(5) Uani 1 1 d . . .
H20A H 0.4674 0.6757 0.5253 0.042 Uiso 1 1 calc R . .
C21 C 0.5259(3) 0.4820(2) 0.2107(2) 0.0482(7) Uani 1 1 d . . .
H21A H 0.5958 0.4766 0.1924 0.072 Uiso 1 1 calc R . .
H21B H 0.4789 0.5181 0.1741 0.072 Uiso 1 1 calc R . .
H21C H 0.4754 0.4031 0.1847 0.072 Uiso 1 1 calc R . .
C22 C 0.8927(2) 1.0892(2) 0.92628(19) 0.0301(5) Uani 1 1 d . . .
C23 C 0.9001(2) 1.1610(2) 0.8803(2) 0.0310(5) Uani 1 1 d . . .
H23A H 0.8475 1.1326 0.8050 0.037 Uiso 1 1 calc R . .
C24 C 0.9825(2) 1.2729(2) 0.9421(2) 0.0373(6) Uani 1 1 d . . .
H24A H 0.9856 1.3201 0.9088 0.045 Uiso 1 1 calc R . .
C25 C 1.0609(2) 1.3171(2) 1.0522(2) 0.0415(6) Uani 1 1 d . . .
C26 C 1.0524(2) 1.2470(2) 1.0986(2) 0.0445(7) Uani 1 1 d . . .
H26A H 1.1044 1.2762 1.1742 0.053 Uiso 1 1 calc R . .
C27 C 0.9698(2) 1.1349(2) 1.0375(2) 0.0386(6) Uani 1 1 d . . .
H27A H 0.9658 1.0889 1.0718 0.046 Uiso 1 1 calc R . .
C28 C 1.1537(3) 1.4379(3) 1.1180(3) 0.0650(10) Uani 1 1 d . . .
H28A H 1.1739 1.4698 1.1977 0.097 Uiso 1 1 calc R . .
H28B H 1.1209 1.4898 1.0943 0.097 Uiso 1 1 calc R . .
H28C H 1.2265 1.4322 1.1047 0.097 Uiso 1 1 calc R . .
C29 C 0.9474(2) 0.80339(19) 0.37584(18) 0.0278(5) Uani 1 1 d . . .
C30 C 0.9071(2) 0.67529(19) 0.28891(19) 0.0270(5) Uani 1 1 d . . .
C31 C 0.8164(2) 0.6336(2) 0.18230(19) 0.0299(5) Uani 1 1 d . . .
C32 C 0.7850(2) 0.5160(2) 0.1021(2) 0.0383(6) Uani 1 1 d . . .
H32A H 0.7249 0.4867 0.0294 0.046 Uiso 1 1 calc R . .
C33 C 0.8389(3) 0.4415(2) 0.1259(2) 0.0439(7) Uani 1 1 d . . .
H33A H 0.8170 0.3619 0.0696 0.053 Uiso 1 1 calc R . .
C34 C 0.9251(3) 0.4825(2) 0.2319(2) 0.0407(6) Uani 1 1 d . . .
H34A H 0.9606 0.4300 0.2481 0.049 Uiso 1 1 calc R . .
C35 C 0.9609(2) 0.5994(2) 0.3154(2) 0.0313(5) Uani 1 1 d . . .
C36 C 0.7517(2) 0.7098(2) 0.15345(18) 0.0299(5) Uani 1 1 d . . .
C37 C 0.8105(2) 0.8225(2) 0.1802(2) 0.0338(5) Uani 1 1 d . . .
H37A H 0.8960 0.8527 0.2162 0.041 Uiso 1 1 calc R . .
C38 C 0.7458(3) 0.8907(2) 0.1550(2) 0.0385(6) Uani 1 1 d . . .
H38A H 0.7878 0.9676 0.1749 0.046 Uiso 1 1 calc R . .
C39 C 0.6207(3) 0.8494(2) 0.1012(2) 0.0392(6) Uani 1 1 d . . .
C40 C 0.5627(2) 0.7375(3) 0.0731(2) 0.0413(6) Uani 1 1 d . . .
H40A H 0.4773 0.7070 0.0355 0.050 Uiso 1 1 calc R . .
C41 C 0.6262(2) 0.6681(2) 0.0985(2) 0.0366(6) Uani 1 1 d . . .
H41A H 0.5837 0.5912 0.0781 0.044 Uiso 1 1 calc R . .
C42 C 0.5505(3) 0.9239(3) 0.0733(3) 0.0556(8) Uani 1 1 d . . .
H42A H 0.5593 0.9277 0.0103 0.083 Uiso 1 1 calc R . .
H42B H 0.5814 1.0033 0.1381 0.083 Uiso 1 1 calc R . .
H42C H 0.4651 0.8891 0.0532 0.083 Uiso 1 1 calc R . .
C43 C 1.0485(2) 0.6376(2) 0.4301(2) 0.0330(5) Uani 1 1 d . . .
C44 C 1.0304(2) 0.7072(2) 0.5238(2) 0.0344(5) Uani 1 1 d . . .
H44A H 0.9629 0.7347 0.5149 0.041 Uiso 1 1 calc R . .
C45 C 1.1088(2) 0.7372(2) 0.6296(2) 0.0406(6) Uani 1 1 d . . .
H45A H 1.0941 0.7848 0.6921 0.049 Uiso 1 1 calc R . .
C46 C 1.2089(2) 0.6987(3) 0.6459(3) 0.0443(7) Uani 1 1 d . . .
C47 C 1.2271(2) 0.6300(3) 0.5530(3) 0.0459(7) Uani 1 1 d . . .
H47A H 1.2947 0.6026 0.5621 0.055 Uiso 1 1 calc R . .
C48 C 1.1493(2) 0.5998(2) 0.4469(3) 0.0408(6) Uani 1 1 d . . .
H48A H 1.1648 0.5529 0.3848 0.049 Uiso 1 1 calc R . .
C49 C 1.2943(3) 0.7311(3) 0.7611(3) 0.0609(9) Uani 1 1 d . . .
H49A H 1.2893 0.6603 0.7672 0.091 Uiso 1 1 calc R . .
H49B H 1.2721 0.7871 0.8166 0.091 Uiso 1 1 calc R . .
H49C H 1.3768 0.7669 0.7744 0.091 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.9563(16) . ?
Fe1 O3 1.9730(17) . ?
Fe1 O2 1.9851(17) . ?
Fe1 N1 2.107(2) . ?
Fe1 O4 2.713(2) . ?
Fe1 Fe1 4.0870(10) 2_776 ?
Fe1 C6 5.445(3) . ?
N1 C5 1.337(3) . ?
N1 C1 1.343(3) . ?
O1 C29 1.255(3) . ?
O2 C29 1.248(3) 2_776 ?
O3 C8 1.289(3) . ?
O4 C8 1.221(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.390(4) . ?
C2 C6 1.518(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.376(4) . ?
C6 C7 1.520(4) . ?
C8 C9 1.510(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.408(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.491(3) . ?
C11 C12 1.379(4) . ?
C12 C13 1.375(4) . ?
C13 C14 1.394(3) . ?
C14 C22 1.494(3) . ?
C15 C20 1.382(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.377(4) . ?
C18 C19 1.386(4) . ?
C18 C21 1.515(3) . ?
C19 C20 1.388(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.387(4) . ?
C25 C26 1.381(4) . ?
C25 C28 1.512(4) . ?
C26 C27 1.385(4) . ?
C29 O2 1.248(3) 2_776 ?
C29 C30 1.508(3) . ?
C30 C35 1.406(3) . ?
C30 C31 1.408(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.493(3) . ?
C32 C33 1.374(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.394(3) . ?
C35 C43 1.491(4) . ?
C36 C41 1.394(3) . ?
C36 C37 1.395(3) . ?
C37 C38 1.380(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.376(4) . ?
C39 C42 1.506(4) . ?
C40 C41 1.386(4) . ?
C43 C44 1.390(4) . ?
C43 C48 1.396(3) . ?
C44 C45 1.384(4) . ?
C45 C46 1.393(4) . ?
C46 C47 1.380(4) . ?
C46 C49 1.508(4) . ?
C47 C48 1.383(4) . ?
