#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061853.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_4061853
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C60 H62 Fe4 N11 P3'
_chemical_formula_sum            'C60 H62 Fe4 N11 P3'
_chemical_formula_weight         1253.52
_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                112.821(5)
_cell_angle_beta                 95.174(5)
_cell_angle_gamma                92.084(5)
_cell_formula_units_Z            2
_cell_length_a                   13.006(5)
_cell_length_b                   13.888(5)
_cell_length_c                   17.159(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2836.5(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.468
_cod_database_code               4061853
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
C59 C 0.404(2) 0.7729(14) 0.5051(11) 0.126(6) Uani 1 1 d . . .
H59 H 0.4287 0.8256 0.5574 0.151 Uiso 1 1 calc R . .
C54 C 0.3105(8) 0.6315(8) 0.6060(6) 0.063(3) Uani 1 1 d . . .
H54 H 0.3269 0.6853 0.6594 0.076 Uiso 1 1 calc R . .
C58 C 0.4589(13) 0.694(2) 0.459(2) 0.143(8) Uani 1 1 d . . .
H58 H 0.5270 0.6826 0.4721 0.172 Uiso 1 1 calc R . .
C60 C 0.3090(16) 0.7633(13) 0.4641(15) 0.121(5) Uani 1 1 d . . .
H60 H 0.2578 0.8093 0.4825 0.145 Uiso 1 1 calc R . .
C53 C 0.3771(8) 0.5536(8) 0.5630(6) 0.067(3) Uani 1 1 d . . .
H53 H 0.4446 0.5478 0.5827 0.081 Uiso 1 1 calc R . .
Fe4 Fe 0.33319(11) 0.63572(10) 0.49110(8) 0.0553(4) Uani 1 1 d . . .
C55 C 0.2162(7) 0.6134(7) 0.5545(5) 0.052(3) Uani 1 1 d . . .
H55 H 0.1594 0.6531 0.5678 0.063 Uiso 1 1 calc R . .
C57 C 0.394(2) 0.6342(13) 0.3876(13) 0.126(6) Uani 1 1 d . . .
H57 H 0.4111 0.5746 0.3434 0.151 Uiso 1 1 calc R . .
C56 C 0.2999(14) 0.6765(17) 0.3922(11) 0.107(5) Uani 1 1 d . . .
H56 H 0.2412 0.6501 0.3531 0.128 Uiso 1 1 calc R . .
C21 C 0.7174(16) 0.5516(9) 0.2406(9) 0.102(5) Uani 1 1 d . . .
H21 H 0.7471 0.5483 0.2908 0.122 Uiso 1 1 calc R . .
C22 C 0.7698(12) 0.5612(9) 0.1792(12) 0.099(4) Uani 1 1 d . . .
H22 H 0.8415 0.5677 0.1813 0.119 Uiso 1 1 calc R . .
C52 C 0.3213(7) 0.4867(7) 0.4845(6) 0.051(2) Uani 1 1 d . . .
H52 H 0.3455 0.4282 0.4439 0.061 Uiso 1 1 calc R . .
C51 C 0.2222(7) 0.5241(7) 0.4784(5) 0.046(2) Uani 1 1 d . . .
C20 C 0.6123(16) 0.5476(10) 0.2168(14) 0.123(6) Uani 1 1 d . . .
H20 H 0.5587 0.5420 0.2476 0.147 Uiso 1 1 calc R . .
C23 C 0.7017(15) 0.5601(9) 0.1138(10) 0.101(4) Uani 1 1 d . . .
H23 H 0.7177 0.5630 0.0630 0.122 Uiso 1 1 calc R . .
C24 C 0.6031(13) 0.5537(9) 0.1382(13) 0.111(5) Uani 1 1 d . . .
H24 H 0.5411 0.5534 0.1066 0.133 Uiso 1 1 calc R . .
C47 C 0.2688(11) 0.2184(16) 0.5223(14) 0.139(8) Uani 1 1 d . . .
H47 H 0.2954 0.2805 0.5668 0.167 Uiso 1 1 calc R . .
C42 C 0.0389(8) 0.2687(10) 0.5760(6) 0.069(3) Uani 1 1 d . . .
H42 H 0.0664 0.3219 0.6271 0.083 Uiso 1 1 calc R . .
C50 C 0.1395(6) 0.4842(7) 0.4066(5) 0.045(2) Uani 1 1 d . . .
H50 H 0.0807 0.5208 0.4083 0.054 Uiso 1 1 calc R . .
Fe1 Fe 0.67593(10) 0.42642(10) 0.12999(8) 0.0519(4) Uani 1 1 d . . .
C46 C 0.2518(13) 0.120(2) 0.5261(13) 0.146(9) Uani 1 1 d . . .
H46 H 0.2629 0.1049 0.5741 0.176 Uiso 1 1 calc R . .
C16 C 0.7126(7) 0.2941(7) 0.1464(6) 0.051(2) Uani 1 1 d . . .
H16 H 0.7433 0.2906 0.1962 0.062 Uiso 1 1 calc R . .
C41 C 0.0072(8) 0.1684(10) 0.5659(7) 0.077(3) Uani 1 1 d . . .
H41 H 0.0096 0.1421 0.6082 0.092 Uiso 1 1 calc R . .
C43 C 0.0234(7) 0.2785(7) 0.4969(5) 0.054(3) Uani 1 1 d . . .
H43 H 0.0396 0.3380 0.4866 0.064 Uiso 1 1 calc R . .
C17 C 0.7646(8) 0.3050(7) 0.0823(6) 0.061(3) Uani 1 1 d . . .
H17 H 0.8361 0.3100 0.0821 0.073 Uiso 1 1 calc R . .
C48 C 0.2388(10) 0.2047(13) 0.4409(12) 0.091(4) Uani 1 1 d . . .
H48 H 0.2393 0.2576 0.4203 0.109 Uiso 1 1 calc R . .
C10 C 0.2023(9) 0.6114(8) 0.1476(6) 0.067(3) Uani 1 1 d . . .
H10 H 0.2196 0.6833 0.1708 0.081 Uiso 1 1 calc R . .
N11 N 0.1475(5) 0.4012(5) 0.3430(4) 0.0389(17) Uani 1 1 d . . .
C34 C 0.7059(11) -0.010(2) 0.3005(12) 0.120(6) Uani 1 1 d . . .
H34 H 0.7336 0.0122 0.3571 0.144 Uiso 1 1 calc R . .
Fe3 Fe 0.11967(10) 0.16709(11) 0.49042(8) 0.0518(4) Uani 1 1 d . . .
C9 C 0.2769(8) 0.5446(7) 0.1451(6) 0.064(3) Uani 1 1 d . . .
H9 H 0.3454 0.5701 0.1652 0.077 Uiso 1 1 calc R . .
C33 C 0.6585(16) 0.0515(14) 0.2650(19) 0.132(7) Uani 1 1 d . . .
H33 H 0.6489 0.1223 0.2929 0.158 Uiso 1 1 calc R . .
C13 C 0.3802(6) 0.2855(7) 0.2815(5) 0.055(3) Uani 1 1 d . . .
H13A H 0.4253 0.2373 0.2915 0.083 Uiso 1 1 calc R . .
H13B H 0.3179 0.2847 0.3074 0.083 Uiso 1 1 calc R . .
H13C H 0.4143 0.3548 0.3058 0.083 Uiso 1 1 calc R . .
C15 C 0.6045(6) 0.2893(6) 0.1224(5) 0.040(2) Uani 1 1 d . . .
C14 C 0.5219(6) 0.2831(6) 0.1729(5) 0.042(2) Uani 1 1 d . . .
H14 H 0.5372 0.3038 0.2314 0.050 Uiso 1 1 calc R . .
C18 C 0.6916(8) 0.3072(7) 0.0189(6) 0.062(3) Uani 1 1 d . . .
H18 H 0.7059 0.3137 -0.0311 0.074 Uiso 1 1 calc R . .
C45 C 0.2162(10) 0.0527(11) 0.4467(13) 0.101(5) Uani 1 1 d . . .
H45 H 0.1996 -0.0186 0.4304 0.122 Uiso 1 1 calc R . .
C11 C 0.1030(9) 0.5741(8) 0.1165(7) 0.072(3) Uani 1 1 d . . .
H11 H 0.0531 0.6203 0.1162 0.086 Uiso 1 1 calc R . .
C49 C -0.0149(6) 0.4347(7) 0.2796(5) 0.054(3) Uani 1 1 d . . .
H49A H -0.0458 0.4434 0.3304 0.082 Uiso 1 1 calc R . .
H49B H -0.0648 0.3994 0.2308 0.082 Uiso 1 1 calc R . .
H49C H 0.0071 0.5022 0.2811 0.082 Uiso 1 1 calc R . .
C44 C 0.2086(8) 0.1048(12) 0.3947(7) 0.079(4) Uani 1 1 d . . .
H44 H 0.1860 0.0758 0.3368 0.095 Uiso 1 1 calc R . .
C29 C 0.4777(8) -0.0700(10) 0.3509(7) 0.072(3) Uani 1 1 d . . .
H29 H 0.5008 -0.0437 0.4087 0.087 Uiso 1 1 calc R . .
C40 C -0.0297(7) 0.1128(8) 0.4785(6) 0.056(3) Uani 1 1 d . . .
H40 H -0.0551 0.0429 0.4537 0.068 Uiso 1 1 calc R . .
C35 C 0.7068(12) -0.1057(19) 0.2425(14) 0.137(7) Uani 1 1 d . . .
H35 H 0.7347 -0.1620 0.2512 0.165 Uiso 1 1 calc R . .
C39 C -0.0219(6) 0.1798(7) 0.4358(5) 0.040(2) Uani 1 1 d . . .
N10 N 0.0728(5) 0.3737(5) 0.2742(4) 0.0324(16) Uani 1 1 d . . .
C19 C 0.5912(7) 0.2979(7) 0.0432(6) 0.054(3) Uani 1 1 d . . .
H19 H 0.5285 0.2975 0.0125 0.065 Uiso 1 1 calc R . .
C8 C 0.2497(7) 0.4395(7) 0.1127(6) 0.058(3) Uani 1 1 d . . .
H8 H 0.3008 0.3938 0.1109 0.069 Uiso 1 1 calc R . .
N4 N 0.3549(5) 0.2549(5) 0.1914(4) 0.0346(16) Uani 1 1 d . . .
C28 C 0.4293(7) -0.0138(8) 0.3070(6) 0.060(3) Uani 1 1 d . . .
H28 H 0.4147 0.0561 0.3310 0.072 Uiso 1 1 calc R . .
N5 N 0.4303(5) 0.2506(5) 0.1394(4) 0.0381(17) Uani 1 1 d . . .
C32 C 0.6279(12) -0.008(3) 0.1825(17) 0.140(7) Uani 1 1 d . . .
H32 H 0.5925 0.0140 0.1436 0.168 Uiso 1 1 calc R . .
Fe2 Fe 0.55963(10) -0.06932(11) 0.25573(8) 0.0522(4) Uani 1 1 d . . .
N9 N -0.0168(5) 0.2185(5) 0.3144(4) 0.0362(17) Uani 1 1 d . . .
C12 C 0.0752(8) 0.4675(7) 0.0850(6) 0.061(3) Uani 1 1 d . . .
H12 H 0.0065 0.4425 0.0655 0.073 Uiso 1 1 calc R . .
C36 C 0.6583(12) -0.1082(18) 0.1656(10) 0.128(7) Uani 1 1 d . . .
H36 H 0.6485 -0.1653 0.1136 0.154 Uiso 1 1 calc R . .
C30 C 0.4850(9) -0.1721(9) 0.2925(8) 0.084(4) Uani 1 1 d . . .
H30 H 0.5143 -0.2256 0.3044 0.101 Uiso 1 1 calc R . .
C38 C -0.0439(6) 0.1526(7) 0.3460(5) 0.038(2) Uani 1 1 d . . .
H38 H -0.0774 0.0879 0.3109 0.046 Uiso 1 1 calc R . .
C7 C 0.1491(7) 0.3990(6) 0.0828(5) 0.038(2) Uani 1 1 d . . .
N2 N 0.1686(4) 0.1981(5) 0.2065(4) 0.0297(15) Uani 1 1 d . . .
P3 P 0.06371(15) 0.25177(16) 0.20071(13) 0.0306(5) Uani 1 1 d . . .
C27 C 0.4065(6) -0.0812(7) 0.2203(6) 0.046(2) Uani 1 1 d . . .
P2 P 0.24611(15) 0.18030(16) 0.13742(13) 0.0293(5) Uani 1 1 d . . .
N8 N -0.0339(5) 0.1942(5) 0.2272(4) 0.0349(16) Uani 1 1 d . . .
N7 N 0.3216(5) 0.0331(5) 0.1672(4) 0.0409(18) Uani 1 1 d . . .
C31 C 0.4410(7) -0.1794(7) 0.2141(8) 0.067(3) Uani 1 1 d . . .
H31 H 0.4349 -0.2399 0.1645 0.080 Uiso 1 1 calc R . .
C26 C 0.3622(6) -0.0540(7) 0.1527(6) 0.045(2) Uani 1 1 d . . .
H26 H 0.3631 -0.1009 0.0967 0.054 Uiso 1 1 calc R . .
N3 N 0.0234(4) 0.2533(5) 0.1113(4) 0.0315(16) Uani 1 1 d . . .
N1 N 0.2119(4) 0.2009(4) 0.0559(4) 0.0281(15) Uani 1 1 d . . .
P1 P 0.10964(15) 0.26216(16) 0.05316(13) 0.0308(5) Uani 1 1 d . . .
N6 N 0.2800(5) 0.0570(5) 0.1021(4) 0.0368(17) Uani 1 1 d . . .
C37 C -0.0807(7) 0.0905(7) 0.1688(5) 0.056(3) Uani 1 1 d . . .
H37A H -0.0364 0.0377 0.1713 0.083 Uiso 1 1 calc R . .
H37B H -0.0891 0.0878 0.1118 0.083 Uiso 1 1 calc R . .
H37C H -0.1470 0.0781 0.1850 0.083 Uiso 1 1 calc R . .
C25 C 0.2902(8) -0.0048(7) 0.0149(5) 0.065(3) Uani 1 1 d . . .
H25A H 0.3619 -0.0152 0.0081 0.097 Uiso 1 1 calc R . .
H25B H 0.2636 0.0308 -0.0198 0.097 Uiso 1 1 calc R . .
H25C H 0.2519 -0.0715 -0.0022 0.097 Uiso 1 1 calc R . .
C1 C 0.0480(6) 0.2156(6) -0.0543(5) 0.0290(18) Uani 1 1 d . . .
C2 C 0.0999(6) 0.2288(7) -0.1164(5) 0.044(2) Uani 1 1 d . . .
H2 H 0.1664 0.2618 -0.1024 0.053 Uiso 1 1 calc R . .
C6 C -0.0497(6) 0.1651(7) -0.0763(5) 0.046(2) Uani 1 1 d . . .
H6 H -0.0856 0.1547 -0.0354 0.055 Uiso 1 1 calc R . .
C3 C 0.0536(7) 0.1930(7) -0.2000(6) 0.054(3) Uani 1 1 d . . .
H3 H 0.0885 0.2026 -0.2417 0.065 Uiso 1 1 calc R . .
C5 C -0.0948(7) 0.1291(8) -0.1614(6) 0.057(3) Uani 1 1 d . . .
H5 H -0.1609 0.0951 -0.1766 0.068 Uiso 1 1 calc R . .
C4 C -0.0438(7) 0.1436(7) -0.2200(5) 0.051(2) Uani 1 1 d . . .
H4 H -0.0749 0.1196 -0.2759 0.061 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
C59 C60 1.34(2) . ?
C59 C58 1.35(2) . ?
C59 Fe4 2.004(14) . ?
C54 C53 1.425(13) . ?
C54 C55 1.399(11) . ?
C54 Fe4 2.042(10) . ?
C58 C57 1.36(2) . ?
C58 Fe4 2.015(15) . ?
C60 C56 1.341(19) . ?
C60 Fe4 2.026(13) . ?
C53 C52 1.417(12) . ?
C53 Fe4 2.039(10) . ?
Fe4 C51 2.013(9) . ?
Fe4 C57 2.003(14) . ?
Fe4 C56 2.005(13) . ?
Fe4 C55 2.029(9) . ?
Fe4 C52 2.028(9) . ?
C55 C51 1.420(11) . ?
C57 C56 1.37(2) . ?
C21 C20 1.383(19) . ?
C21 C22 1.352(17) . ?
C21 Fe1 2.026(11) . ?
C22 C23 1.359(17) . ?
C22 Fe1 2.032(11) . ?
C52 C51 1.417(11) . ?
C51 C50 1.473(11) . ?
C20 C24 1.377(19) . ?
C20 Fe1 2.029(12) . ?
C23 C24 1.395(18) . ?
C23 Fe1 2.002(13) . ?
C24 Fe1 1.998(11) . ?
C47 C48 1.35(2) . ?
C47 C46 1.40(2) . ?
C47 Fe3 1.994(14) . ?
C42 C41 1.378(14) . ?
C42 C43 1.413(12) . ?
C42 Fe3 2.007(10) . ?
C50 N11 1.259(9) . ?
Fe1 C18 2.016(8) . ?
Fe1 C15 2.041(8) . ?
Fe1 C17 2.021(10) . ?
Fe1 C16 2.031(9) . ?
Fe1 C19 2.029(9) . ?
C46 C45 1.35(2) . ?
C46 Fe3 1.987(14) . ?
C16 C17 1.395(12) . ?
C16 C15 1.420(11) . ?
C41 C40 1.422(13) . ?
C41 Fe3 2.035(11) . ?
C43 C39 1.429(11) . ?
C43 Fe3 2.002(9) . ?
C17 C18 1.389(13) . ?
C48 C44 1.326(16) . ?
C48 Fe3 1.980(11) . ?
C10 C11 1.355(13) . ?
C10 C9 1.359(13) . ?
N11 N10 1.377(8) . ?
C34 C35 1.32(2) . ?
C34 C33 1.36(2) . ?
C34 Fe2 2.005(14) . ?
Fe3 C44 2.023(10) . ?
Fe3 C39 2.034(8) . ?
Fe3 C45 2.013(12) . ?
Fe3 C40 2.022(9) . ?
C9 C8 1.365(12) . ?
C33 C32 1.35(2) . ?
C33 Fe2 2.023(15) . ?
C13 N4 1.439(9) . ?
C15 C19 1.405(11) . ?
C15 C14 1.460(11) . ?
C14 N5 1.261(9) . ?
C18 C19 1.423(12) . ?
C45 C44 1.349(16) . ?
C11 C12 1.386(12) . ?
C49 N10 1.435(9) . ?
C29 C30 1.396(14) . ?
C29 C28 1.406(10) . ?
C29 Fe2 2.031(10) . ?
C40 C39 1.394(11) . ?
C35 C36 1.40(2) . ?
C35 Fe2 2.007(12) . ?
C39 C38 1.437(11) . ?
N10 P3 1.666(6) . ?
C8 C7 1.376(11) . ?
N4 N5 1.373(8) . ?
N4 P2 1.687(6) . ?
C28 C27 1.414(12) . ?
C28 Fe2 2.020(9) . ?
C32 C36 1.39(2) . ?
C32 Fe2 2.017(15) . ?
Fe2 C31 2.003(9) . ?
Fe2 C27 2.010(8) . ?
Fe2 C30 2.021(11) . ?
Fe2 C36 2.023(12) . ?
N9 C38 1.284(9) . ?
N9 N8 1.395(8) . ?
C12 C7 1.369(11) . ?
C30 C31 1.377(13) . ?
C7 P1 1.808(8) . ?
N2 P3 1.591(6) . ?
N2 P2 1.578(6) . ?
P3 N3 1.584(6) . ?
P3 N8 1.664(6) . ?
C27 C31 1.420(12) . ?
C27 C26 1.433(11) . ?
P2 N1 1.564(6) . ?
P2 N6 1.671(6) . ?
N8 C37 1.469(9) . ?
N7 C26 1.281(9) . ?
N7 N6 1.358(8) . ?
N3 P1 1.599(6) . ?
N1 P1 1.612(6) . ?
P1 C1 1.798(7) . ?
N6 C25 1.428(9) . ?
C1 C2 1.377(10) . ?
C1 C6 1.376(10) . ?
C2 C3 1.391(11) . ?
C6 C5 1.409(11) . ?
C3 C4 1.367(11) . ?
C5 C4 1.327(11) . ?
