#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100477.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_4100477
loop_
_publ_author_name
'Lambert, C.'
'Schelter, J.'
'Amthor, S.'
'Coropceanu, V.'
'Brédas, J.-L.'
'Gruhn, N. E.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C96 H80 Fe2 N4 O10'
_chemical_formula_weight         1561.34
_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                112.975(4)
_cell_angle_beta                 100.074(4)
_cell_angle_gamma                94.916(4)
_cell_formula_units_Z            1
_cell_length_a                   10.501(3)
_cell_length_b                   13.256(4)
_cell_length_c                   15.364(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1910.4(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.357
_cod_database_code               4100477
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
C1 C 0.82312(18) 0.58949(16) 0.74790(14) 0.0270(4) Uani 1 1 d . . .
H3 H 0.8105 0.5113 0.7283 0.032 Uiso 1 1 calc R . .
C2 C 0.88033(18) 0.65754(17) 0.84369(14) 0.0280(4) Uani 1 1 d . . .
H4 H 0.9076 0.6270 0.8891 0.034 Uiso 1 1 calc R . .
C3 C 0.89709(18) 0.77165(17) 0.87207(14) 0.0279(4) Uani 1 1 d . . .
C4 C 0.85457(19) 0.81360(17) 0.80460(14) 0.0294(4) Uani 1 1 d . . .
H5 H 0.8635 0.8915 0.8229 0.035 Uiso 1 1 calc R . .
C5 C 0.79873(19) 0.73939(16) 0.70995(14) 0.0281(4) Uani 1 1 d . . .
H6 H 0.7692 0.7678 0.6634 0.034 Uiso 1 1 calc R . .
C6 C 0.9586(2) 0.84534(18) 0.97191(15) 0.0349(5) Uani 1 1 d . . .
C7 C 0.81640(18) 0.33984(15) 0.44756(13) 0.0227(4) Uani 1 1 d . . .
C8 C 0.85941(17) 0.23030(15) 0.39600(14) 0.0239(4) Uani 1 1 d . . .
C9 C 0.85612(18) 0.19092(16) 0.29616(14) 0.0267(4) Uani 1 1 d . . .
C10 C 0.8862(2) 0.08502(17) 0.24884(16) 0.0338(5) Uani 1 1 d . . .
H7 H 0.8824 0.0566 0.1811 0.041 Uiso 1 1 calc R . .
C11 C 0.9211(2) 0.02137(17) 0.29868(18) 0.0402(5) Uani 1 1 d . . .
H8 H 0.9401 -0.0508 0.2653 0.048 Uiso 1 1 calc R . .
C12 C 0.9286(2) 0.06238(17) 0.39716(17) 0.0380(5) Uani 1 1 d . . .
H9 H 0.9545 0.0184 0.4312 0.046 Uiso 1 1 calc R . .
C13 C 0.89898(19) 0.16687(16) 0.44773(15) 0.0289(4) Uani 1 1 d . . .
C14 C 0.9096(2) 0.20641(16) 0.55441(15) 0.0293(4) Uani 1 1 d . . .
C15 C 1.0280(2) 0.21493(17) 0.61600(16) 0.0331(5) Uani 1 1 d . . .
H10 H 1.1024 0.1957 0.5897 0.040 Uiso 1 1 calc R . .
C16 C 1.0392(2) 0.25104(18) 0.71536(17) 0.0380(5) Uani 1 1 d . . .
H11 H 1.1212 0.2565 0.7559 0.046 Uiso 1 1 calc R . .
C17 C 0.9329(2) 0.27921(18) 0.75621(17) 0.0398(5) Uani 1 1 d . . .
C18 C 0.8149(2) 0.2699(2) 0.69491(17) 0.0417(5) Uani 1 1 d . . .
H12 H 0.7404 0.2885 0.7213 0.050 Uiso 1 1 calc R . .
C19 C 0.8031(2) 0.23414(19) 0.59604(17) 0.0374(5) Uani 1 1 d . . .
H13 H 0.7207 0.2284 0.5558 0.045 Uiso 1 1 calc R . .
C20 C 0.9435(3) 0.3181(2) 0.86417(19) 0.0588(7) Uani 1 1 d . . .
H14A H 0.9411 0.3980 0.8931 0.088 Uiso 1 1 calc R . .
H15B H 1.0263 0.3038 0.8941 0.088 Uiso 1 1 calc R . .
H16C H 0.8698 0.2777 0.8753 0.088 Uiso 1 1 calc R . .
C21 C 0.83158(18) 0.26046(16) 0.24124(14) 0.0260(4) Uani 1 1 d . . .
C22 C 0.7631(2) 0.21400(18) 0.14409(15) 0.0338(5) Uani 1 1 d . . .
H17 H 0.7301 0.1365 0.1125 0.041 Uiso 1 1 calc R . .
C23 C 0.7430(2) 0.2795(2) 0.09360(15) 0.0376(5) Uani 1 1 d . . .
H18 H 0.6969 0.2458 0.0275 0.045 Uiso 1 1 calc R . .
C24 C 0.7880(2) 0.39286(19) 0.13640(15) 0.0334(5) Uani 1 1 d . . .
C25 C 0.85880(19) 0.43893(17) 0.23207(14) 0.0294(4) Uani 1 1 d . . .
H19 H 0.8922 0.5164 0.2631 0.035 Uiso 1 1 calc R . .
C26 C 0.88138(18) 0.37357(16) 0.28278(14) 0.0260(4) Uani 1 1 d . . .
H20 H 0.9322 0.4068 0.3476 0.031 Uiso 1 1 calc R . .
C27 C 0.7573(3) 0.4637(2) 0.08191(17) 0.0481(6) Uani 1 1 d . . .
H21A H 0.8082 0.4489 0.0319 0.072 Uiso 1 1 calc R . .
H22B H 0.7801 0.5424 0.1271 0.072 Uiso 1 1 calc R . .
H23C H 0.6634 0.4461 0.0513 0.072 Uiso 1 1 calc R . .
C28 C 0.50671(17) 0.61984(15) 0.43499(13) 0.0214(4) Uani 1 1 d . . .
C29 C 0.54653(17) 0.69300(16) 0.38586(14) 0.0262(4) Uani 1 1 d . . .
C30 C 0.59116(19) 0.80797(17) 0.44116(16) 0.0310(4) Uani 1 1 d . . .
C31 C 0.6217(2) 0.8744(2) 0.39315(19) 0.0416(5) Uani 1 1 d . . .
H24 H 0.6492 0.9522 0.4293 0.050 Uiso 1 1 calc R . .
C32 C 0.6124(2) 0.8287(2) 0.2945(2) 0.0471(6) Uani 1 1 d . . .
H25 H 0.6344 0.8749 0.2632 0.057 Uiso 1 1 calc R . .
C33 C 0.5712(2) 0.7161(2) 0.24099(17) 0.0410(5) Uani 1 1 d . . .
H26 H 0.5668 0.6854 0.1732 0.049 Uiso 1 1 calc R . .
C34 C 0.53553(19) 0.64578(18) 0.28469(15) 0.0312(4) Uani 1 1 d . . .
C35 C 0.48988(19) 0.52561(19) 0.22217(15) 0.0326(5) Uani 1 1 d . . .
C36 C 0.4123(2) 0.4927(2) 0.12862(16) 0.0426(6) Uani 1 1 d . . .
H27 H 0.3837 0.5476 0.1081 0.051 Uiso 1 1 calc R . .
C37 C 0.3765(2) 0.3817(2) 0.06569(17) 0.0506(7) Uani 1 1 d . . .
H28 H 0.3258 0.3620 0.0020 0.061 Uiso 1 1 calc R . .
C38 C 0.4127(2) 0.2986(2) 0.09306(17) 0.0473(6) Uani 1 1 d . . .
C39 C 0.4860(2) 0.3309(2) 0.18746(17) 0.0411(5) Uani 1 1 d . . .
H29 H 0.5094 0.2756 0.2092 0.049 Uiso 1 1 calc R . .
C40 C 0.5252(2) 0.44157(18) 0.24976(15) 0.0335(5) Uani 1 1 d . . .
H30 H 0.5773 0.4610 0.3129 0.040 Uiso 1 1 calc R . .
C41 C 0.3770(3) 0.1775(2) 0.0240(2) 0.0690(9) Uani 1 1 d . . .
H31A H 0.3220 0.1700 -0.0374 0.103 Uiso 1 1 calc R . .
H32B H 0.3286 0.1367 0.0526 0.103 Uiso 1 1 calc R . .
H33C H 0.4572 0.1470 0.0120 0.103 Uiso 1 1 calc R . .
C42 C 0.60379(19) 0.86423(16) 0.54813(15) 0.0300(4) Uani 1 1 d . . .
C43 C 0.51122(19) 0.83872(16) 0.59407(15) 0.0298(4) Uani 1 1 d . . .
H34 H 0.4399 0.7794 0.5571 0.036 Uiso 1 1 calc R . .
C44 C 0.5202(2) 0.89728(18) 0.69197(16) 0.0365(5) Uani 1 1 d . . .
H35 H 0.4546 0.8784 0.7211 0.044 Uiso 1 1 calc R . .
C45 C 0.6244(2) 0.98394(19) 0.74885(18) 0.0446(6) Uani 1 1 d . . .
C46 C 0.7192(2) 1.00694(19) 0.70397(19) 0.0494(6) Uani 1 1 d . . .
H36 H 0.7928 1.0638 0.7416 0.059 Uiso 1 1 calc R . .
C47 C 0.7095(2) 0.94933(19) 0.60600(19) 0.0432(6) Uani 1 1 d . . .
H37 H 0.7759 0.9677 0.5772 0.052 Uiso 1 1 calc R . .
C48 C 0.6322(3) 1.0508(3) 0.8545(2) 0.0681(9) Uani 1 1 d . . .
H38A H 0.7224 1.0627 0.8913 0.102 Uiso 1 1 calc R . .
H39B H 0.5732 1.0106 0.8776 0.102 Uiso 1 1 calc R . .
H40C H 0.6059 1.1228 0.8637 0.102 Uiso 1 1 calc R . .
Fe1 Fe 0.71806(2) 0.51314(2) 0.531644(17) 0.01952(10) Uani 1 1 d . . .
H1 H 0.931(3) 0.597(2) 0.4763(19) 0.052(8) Uiso 1 1 d . . .
H2 H 0.825(3) 0.641(2) 0.465(2) 0.050(9) Uiso 1 1 d . . .
N1 N 0.78454(15) 0.62887(13) 0.68121(11) 0.0238(3) Uani 1 1 d . . .
N2 N 1.0057(2) 0.90198(17) 1.05101(14) 0.0490(5) Uani 1 1 d . . .
O1 O 0.85032(15) 0.60223(13) 0.48190(11) 0.0305(3) Uani 1 1 d . . .
O4 O 0.70580(12) 0.35471(10) 0.41372(9) 0.0240(3) Uani 1 1 d . . .
O5 O 0.89120(12) 0.41379(10) 0.52435(9) 0.0248(3) Uani 1 1 d . . .
O3 O 0.61223(12) 0.42020(10) 0.58627(9) 0.0230(3) Uani 1 1 d . . .
O2 O 0.59469(13) 0.60664(11) 0.49427(10) 0.0279(3) 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
C1 N1 1.340(2) . ?
C1 C2 1.379(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.383(3) . ?
C3 C6 1.449(3) . ?
C4 C5 1.383(3) . ?
C5 N1 1.341(3) . ?
C6 N2 1.140(3) . ?
C7 O4 1.251(2) . ?
C7 O5 1.269(2) . ?
C7 C8 1.510(3) . ?
C8 C13 1.406(3) . ?
C8 C9 1.407(3) . ?
C9 C10 1.399(3) . ?
C9 C21 1.483(3) . ?
C10 C11 1.375(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.493(3) . ?
C14 C19 1.390(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.390(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.383(3) . ?
C17 C20 1.513(3) . ?
C18 C19 1.382(3) . ?
C21 C26 1.389(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.387(3) . ?
C24 C27 1.503(3) . ?
C25 C26 1.383(3) . ?
C28 O3 1.248(2) 2_666 ?
C28 O2 1.253(2) . ?
C28 C29 1.516(3) . ?
C29 C34 1.410(3) . ?
C29 C30 1.411(3) . ?
C30 C31 1.401(3) . ?
C30 C42 1.492(3) . ?
C31 C32 1.377(4) . ?
C32 C33 1.377(4) . ?
C33 C34 1.406(3) . ?
C34 C35 1.484(3) . ?
C35 C40 1.394(3) . ?
C35 C36 1.400(3) . ?
C36 C37 1.381(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.395(3) . ?
C38 C41 1.508(4) . ?
C39 C40 1.379(3) . ?
C42 C43 1.388(3) . ?
C42 C47 1.397(3) . ?
C43 C44 1.378(3) . ?
C44 C45 1.395(3) . ?
C45 C46 1.383(4) . ?
C45 C48 1.498(4) . ?
C46 C47 1.377(4) . ?
Fe1 O2 2.0285(13) . ?
Fe1 O3 2.0871(13) . ?
Fe1 O4 2.1474(13) . ?
Fe1 N1 2.1505(16) . ?
Fe1 O1 2.1686(15) . ?
Fe1 O5 2.3278(14) . ?
Fe1 Fe1 4.4657(13) 2_666 ?
O3 C28 1.248(2) 2_666 ?
