#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300508.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_4300508
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051471v
_journal_year                    2006
_chemical_formula_sum            'C108 H88 Cl2 Fe2 N2 O8'
_chemical_formula_weight         1724.40
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.751(3)
_cell_length_b                   23.133(5)
_cell_length_c                   27.455(6)
_cell_measurement_temperature    173(2)
_cell_volume                     8734(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4300508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.13871(3) 0.474348(16) 0.033169(13) 0.02248(11) Uani 1 1 d . . .
N1 N 0.18141(17) 0.38755(10) 0.01577(9) 0.0281(5) Uani 1 1 d . . .
O1 O 0.12841(15) 0.50405(9) -0.03507(7) 0.0317(4) Uani 1 1 d . . .
O2 O 0.01051(14) 0.45792(9) 0.06218(8) 0.0321(4) Uani 1 1 d . . .
O3 O 0.26553(14) 0.48786(9) 0.07200(7) 0.0308(4) Uani 1 1 d . . .
O4 O 0.16072(14) 0.55851(9) 0.07697(8) 0.0328(5) Uani 1 1 d . . .
C1 C 0.1887(2) 0.34509(13) 0.04939(11) 0.0304(6) Uani 1 1 d . . .
C2 C 0.2182(3) 0.28981(14) 0.03680(12) 0.0404(7) Uani 1 1 d . . .
H2A H 0.2226 0.2606 0.0610 0.048 Uiso 1 1 calc R . .
C3 C 0.2411(3) 0.27741(15) -0.01073(13) 0.0443(8) Uani 1 1 d . . .
H3A H 0.2611 0.2396 -0.0198 0.053 Uiso 1 1 calc R . .
C4 C 0.2347(3) 0.32047(15) -0.04481(12) 0.0429(8) Uani 1 1 d . . .
H4A H 0.2510 0.3131 -0.0779 0.051 Uiso 1 1 calc R . .
C5 C 0.2043(2) 0.37459(14) -0.03044(11) 0.0360(7) Uani 1 1 d . . .
H5A H 0.1992 0.4041 -0.0544 0.043 Uiso 1 1 calc R . .
C6 C 0.1610(2) 0.35980(14) 0.10105(11) 0.0360(7) Uani 1 1 d . . .
H6A H 0.0915 0.3502 0.1060 0.043 Uiso 1 1 calc R . .
H6B H 0.1684 0.4020 0.1059 0.043 Uiso 1 1 calc R . .
C7 C 0.2205(2) 0.32866(13) 0.13911(11) 0.0347(6) Uani 1 1 d . . .
C8 C 0.1813(3) 0.28633(18) 0.16829(15) 0.0577(10) Uani 1 1 d . . .
H8A H 0.1151 0.2757 0.1642 0.069 Uiso 1 1 calc R . .
C9 C 0.2368(4) 0.2588(2) 0.20357(16) 0.0667(12) Uani 1 1 d . . .
H9A H 0.2093 0.2292 0.2232 0.080 Uiso 1 1 calc R . .
C10 C 0.3309(3) 0.27479(16) 0.20970(13) 0.0490(9) Uani 1 1 d . . .
C11 C 0.3725(3) 0.31581(17) 0.18102(15) 0.0540(9) Uani 1 1 d . . .
H11A H 0.4389 0.3260 0.1852 0.065 Uiso 1 1 calc R . .
C12 C 0.3167(3) 0.34265(16) 0.14550(14) 0.0472(8) Uani 1 1 d . . .
H12A H 0.3456 0.3712 0.1253 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.39958(10) 0.24195(6) 0.25564(4) 0.0776(4) Uani 1 1 d . . .
C13 C 0.0791(2) 0.53437(11) -0.06385(10) 0.0259(5) Uani 1 1 d . . .
C14 C 0.1333(2) 0.56520(13) -0.10385(10) 0.0295(6) Uani 1 1 d . . .
C15 C 0.1414(2) 0.62580(14) -0.10272(11) 0.0338(6) Uani 1 1 d . . .
C16 C 0.1949(3) 0.65262(17) -0.13962(13) 0.0495(9) Uani 1 1 d . . .
H16A H 0.2010 0.6935 -0.1395 0.059 Uiso 1 1 calc R . .
C17 C 0.2390(3) 0.62125(19) -0.17620(14) 0.0586(11) Uani 1 1 d . . .
H17A H 0.2755 0.6405 -0.2007 0.070 Uiso 1 1 calc R . .
C18 C 0.2300(3) 0.56190(18) -0.17726(13) 0.0506(9) Uani 1 1 d . . .
H18A H 0.2605 0.5405 -0.2026 0.061 Uiso 1 1 calc R . .
C19 C 0.1767(2) 0.53296(15) -0.14153(11) 0.0361(7) Uani 1 1 d . . .
C20 C 0.0994(2) 0.66171(13) -0.06335(12) 0.0338(6) Uani 1 1 d . . .
C21 C 0.1025(2) 0.64495(12) -0.01458(11) 0.0324(6) Uani 1 1 d . . .
H21A H 0.1293 0.6084 -0.0064 0.039 Uiso 1 1 calc R . .
C22 C 0.0677(2) 0.68014(14) 0.02223(12) 0.0385(7) Uani 1 1 d . . .
H22A H 0.0706 0.6673 0.0551 0.046 Uiso 1 1 calc R . .
C23 C 0.0284(3) 0.73402(14) 0.01180(15) 0.0448(8) Uani 1 1 d . . .
C24 C 0.0233(3) 0.75065(15) -0.03651(15) 0.0476(9) Uani 1 1 d . . .
H24A H -0.0049 0.7869 -0.0445 0.057 Uiso 1 1 calc R . .
C25 C 0.0582(2) 0.71591(14) -0.07342(14) 0.0431(8) Uani 1 1 d . . .
H25A H 0.0543 0.7289 -0.1062 0.052 Uiso 1 1 calc R . .
C26 C -0.0046(3) 0.77342(17) 0.05205(18) 0.0631(11) Uani 1 1 d . . .
H26A H 0.0350 0.8086 0.0519 0.095 Uiso 1 1 calc R . .
H26B H 0.0026 0.7537 0.0834 0.095 Uiso 1 1 calc R . .
H26C H -0.0731 0.7836 0.0470 0.095 Uiso 1 1 calc R . .
C27 C 0.1649(2) 0.46923(15) -0.14611(10) 0.0361(7) Uani 1 1 d . . .
C28 C 0.0747(2) 0.44266(15) -0.14190(11) 0.0389(7) Uani 1 1 d . . .
H28A H 0.0193 0.4651 -0.1335 0.047 Uiso 1 1 calc R . .
C29 C 0.0645(3) 0.38388(16) -0.14978(12) 0.0449(8) Uani 1 1 d . . .
H29A H 0.0020 0.3666 -0.1468 0.054 Uiso 1 1 calc R . .
C30 C 0.1437(3) 0.34961(17) -0.16200(12) 0.0504(9) Uani 1 1 d . . .
C31 C 0.2337(3) 0.37599(18) -0.16553(12) 0.0511(9) Uani 1 1 d . . .
H31A H 0.2891 0.3533 -0.1734 0.061 Uiso 1 1 calc R . .
C32 C 0.2447(3) 0.43455(17) -0.15784(12) 0.0462(8) Uani 1 1 d . . .
H32A H 0.3074 0.4515 -0.1605 0.055 Uiso 1 1 calc R . .
C33 C 0.1316(4) 0.28582(19) -0.17106(17) 0.0691(13) Uani 1 1 d . . .
H33A H 0.1911 0.2704 -0.1858 0.104 Uiso 1 1 calc R . .
H33B H 0.0767 0.2795 -0.1932 0.104 Uiso 1 1 calc R . .
H33C H 0.1192 0.2661 -0.1401 0.104 Uiso 1 1 calc R . .
C34 C 0.2411(2) 0.53756(12) 0.08762(10) 0.0279(6) Uani 1 1 d . . .
C35 C 0.3110(2) 0.57083(13) 0.11969(11) 0.0331(6) Uani 1 1 d . . .
C36 C 0.2912(2) 0.57484(14) 0.16948(12) 0.0376(7) Uani 1 1 d . . .
C37 C 0.3526(3) 0.60819(16) 0.19862(14) 0.0500(9) Uani 1 1 d . . .
H37A H 0.3394 0.6119 0.2324 0.060 Uiso 1 1 calc R . .
C38 C 0.4319(3) 0.63573(17) 0.17887(15) 0.0570(10) Uani 1 1 d . . .
H38A H 0.4721 0.6591 0.1990 0.068 Uiso 1 1 calc R . .
C39 C 0.4534(3) 0.62979(15) 0.13039(14) 0.0478(9) Uani 1 1 d . . .
H39A H 0.5099 0.6478 0.1176 0.057 Uiso 1 1 calc R . .
C40 C 0.3934(2) 0.59754(13) 0.09951(12) 0.0367(7) Uani 1 1 d . . .
C41 C 0.2099(2) 0.54221(15) 0.19247(11) 0.0384(7) Uani 1 1 d . . .
C42 C 0.2010(3) 0.48312(16) 0.18598(11) 0.0431(8) Uani 1 1 d . . .
H42A H 0.2468 0.4633 0.1662 0.052 Uiso 1 1 calc R . .
C43 C 0.1262(3) 0.4524(2) 0.20795(13) 0.0547(10) Uani 1 1 d . . .
H43A H 0.1213 0.4119 0.2028 0.066 Uiso 1 1 calc R . .
C44 C 0.0592(3) 0.4797(2) 0.23708(13) 0.0599(11) Uani 1 1 d . . .
C45 C 0.0691(3) 0.5381(2) 0.24423(14) 0.0655(13) Uani 1 1 d . . .
H45A H 0.0241 0.5576 0.2647 0.079 Uiso 1 1 calc R . .
C46 C 0.1434(3) 0.5694(2) 0.22232(14) 0.0539(10) Uani 1 1 d . . .
H46A H 0.1483 0.6098 0.2279 0.065 Uiso 1 1 calc R . .
C47 C -0.0224(4) 0.4462(3) 0.26047(17) 0.095(2) Uani 1 1 d . . .
H47A H -0.0771 0.4723 0.2670 0.142 Uiso 1 1 calc R . .
H47B H 0.0003 0.4293 0.2912 0.142 Uiso 1 1 calc R . .
H47C H -0.0436 0.4153 0.2385 0.142 Uiso 1 1 calc R . .
C48 C 0.4191(2) 0.59136(13) 0.04722(12) 0.0366(7) Uani 1 1 d . . .
C49 C 0.3492(2) 0.59799(16) 0.01071(13) 0.0421(8) Uani 1 1 d . . .
H49A H 0.2853 0.6100 0.0191 0.050 Uiso 1 1 calc R . .
C50 C 0.3720(2) 0.58737(17) -0.03737(13) 0.0462(8) Uani 1 1 d . . .
H50A H 0.3228 0.5912 -0.0614 0.055 Uiso 1 1 calc R . .
C51 C 0.4648(3) 0.57124(14) -0.05142(13) 0.0425(8) Uani 1 1 d . . .
C52 C 0.5357(3) 0.56763(15) -0.01559(14) 0.0448(8) Uani 1 1 d . . .
H52A H 0.6006 0.5582 -0.0244 0.054 Uiso 1 1 calc R . .
C53 C 0.5132(2) 0.57761(14) 0.03281(13) 0.0410(7) Uani 1 1 d . . .
H53A H 0.5630 0.5750 0.0567 0.049 Uiso 1 1 calc R . .
C54 C 0.4867(3) 0.5574(2) -0.10359(15) 0.0589(10) Uani 1 1 d . . .
H54A H 0.4398 0.5288 -0.1156 0.088 Uiso 1 1 calc R . .
H54B H 0.5527 0.5415 -0.1061 0.088 Uiso 1 1 calc R . .
H54C H 0.4821 0.5926 -0.1232 0.088 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 O2 1.971(2) . ?
Fe1 O1 2.000(2) . ?
Fe1 O3 2.068(2) . ?
Fe1 N1 2.146(2) . ?
Fe1 O4 2.308(2) . ?
Fe1 C6 3.254(3) . ?
Fe1 Fe1 4.3907(11) 5_565 ?
N1 C5 1.341(4) . ?
N1 C1 1.352(4) . ?
O1 C13 1.256(3) . ?
O2 C13 1.246(3) 5_565 ?
O3 C34 1.272(3) . ?
O4 C34 1.242(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.508(4) . ?
C2 C3 1.373(5) . ?
C3 C4 1.370(5) . ?
C4 C5 1.378(4) . ?
C6 C7 1.510(4) . ?
C7 C12 1.374(5) . ?
C7 C8 1.375(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.356(6) . ?
C10 C11 1.359(6) . ?
C10 Cl1 1.749(3) . ?
C11 C12 1.387(5) . ?
C13 O2 1.245(3) 5_565 ?
C13 C14 1.507(4) . ?
C14 C15 1.407(4) . ?
C14 C19 1.408(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.481(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.396(4) . ?
C19 C27 1.489(5) . ?
C20 C21 1.395(4) . ?
C20 C25 1.403(4) . ?
C21 C22 1.383(5) . ?
C22 C23 1.388(5) . ?
C23 C24 1.383(5) . ?
C23 C26 1.503(6) . ?
C24 C25 1.380(5) . ?
C27 C28 1.389(5) . ?
C27 C32 1.398(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.383(6) . ?
C30 C33 1.506(6) . ?
C31 C32 1.379(6) . ?
C34 C35 1.514(4) . ?
C35 C36 1.397(4) . ?
C35 C40 1.404(5) . ?
C36 C37 1.395(4) . ?
C36 C41 1.489(5) . ?
C37 C38 1.375(6) . ?
C38 C39 1.370(6) . ?
C39 C40 1.399(4) . ?
C40 C48 1.485(5) . ?
C41 C46 1.381(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.387(5) . ?
C43 C44 1.373(6) . ?
C44 C45 1.372(7) . ?
C44 C47 1.507(6) . ?
C45 C46 1.389(6) . ?
C48 C53 1.389(5) . ?
C48 C49 1.397(4) . ?
C49 C50 1.379(5) . ?
C50 C51 1.384(5) . ?
C51 C52 1.388(5) . ?
C51 C54 1.499(5) . ?
C52 C53 1.384(5) . ?
