#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061854.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_4061854
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C49 H43 Cl3 Fe2 N7 O4 P3'
_chemical_formula_weight         1104.86
_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                101.260(10)
_cell_angle_beta                 108.595(12)
_cell_angle_gamma                101.877(13)
_cell_formula_units_Z            2
_cell_length_a                   11.2227(16)
_cell_length_b                   14.214(2)
_cell_length_c                   17.108(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.15
_cell_volume                     2429.0(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.511
_cod_database_code               4061854
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
Fe1A Fe -0.00867(11) 0.15822(8) 0.17394(7) 0.0546(3) Uani 1 1 d . . .
Fe1B Fe 0.71315(13) 0.37882(9) 0.41377(7) 0.0657(4) Uani 1 1 d . . .
Cl1 Cl 0.2334(4) 0.2739(3) -0.4216(3) 0.1575(14) Uani 1 1 d . . .
Cl2 Cl 0.4136(4) 0.1587(2) -0.4167(2) 0.1530(15) Uani 1 1 d . . .
Cl3 Cl 0.5092(4) 0.3654(2) -0.3295(2) 0.1289(12) Uani 1 1 d . . .
P1 P 0.41435(17) 0.26916(14) 0.01008(11) 0.0412(5) Uani 1 1 d . . .
P2 P 0.25972(17) 0.25492(14) -0.15611(11) 0.0403(4) Uani 1 1 d . . .
P3 P 0.49149(17) 0.20716(14) -0.12425(11) 0.0421(5) Uani 1 1 d . . .
O1 O 0.2383(4) 0.3411(3) -0.2008(3) 0.0414(11) Uani 1 1 d . . .
O2 O 0.1169(4) 0.1774(3) -0.1955(3) 0.0379(10) Uani 1 1 d . . .
O3 O 0.5139(4) 0.0996(3) -0.1462(3) 0.0460(12) Uani 1 1 d . . .
O4 O 0.5997(4) 0.2756(3) -0.1473(3) 0.0433(11) Uani 1 1 d . . .
N1 N 0.2964(5) 0.2920(4) -0.0568(3) 0.0398(13) Uani 1 1 d . . .
N2 N 0.3567(5) 0.2091(4) -0.1899(3) 0.0434(14) Uani 1 1 d . . .
N3 N 0.5180(5) 0.2362(4) -0.0264(3) 0.0463(15) Uani 1 1 d . . .
N1A N 0.3601(5) 0.1789(4) 0.0511(3) 0.0424(14) Uani 1 1 d . . .
N2A N 0.2897(5) 0.2126(4) 0.0987(4) 0.0455(14) Uani 1 1 d . . .
N1B N 0.4878(5) 0.3735(4) 0.0916(3) 0.0442(14) Uani 1 1 d . . .
N2B N 0.5735(5) 0.3494(4) 0.1588(4) 0.0482(15) Uani 1 1 d . . .
C C 0.3815(12) 0.2573(7) -0.3623(7) 0.101(3) Uani 1 1 d . . .
H0A H 0.3731 0.2422 -0.3104 0.33(11) Uiso 1 1 calc R . .
C11 C 0.1296(6) 0.3782(5) -0.2069(4) 0.0398(16) Uani 1 1 d . . .
C12 C 0.1539(8) 0.4748(6) -0.1593(5) 0.058(2) Uani 1 1 d . . .
H12A H 0.2382 0.5123 -0.1216 0.034(17) Uiso 1 1 calc R . .
C13 C 0.0493(9) 0.5145(6) -0.1694(5) 0.063(2) Uani 1 1 d . . .
H13A H 0.0634 0.5796 -0.1376 0.08(3) Uiso 1 1 calc R . .
C14 C -0.0735(9) 0.4602(6) -0.2246(6) 0.068(2) Uani 1 1 d . . .
H14A H -0.1427 0.4882 -0.2305 0.05(2) Uiso 1 1 calc R . .
C15 C -0.0963(8) 0.3633(6) -0.2722(5) 0.054(2) Uani 1 1 d . . .
H15A H -0.1811 0.3260 -0.3092 0.05(2) Uiso 1 1 calc R . .
C16 C 0.0072(7) 0.3209(5) -0.2652(4) 0.0443(17) Uani 1 1 d . . .
C21 C 0.0405(6) 0.1511(5) -0.2836(4) 0.0420(16) Uani 1 1 d . . .
C22 C 0.0154(8) 0.0543(6) -0.3322(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.0545 0.0100 -0.3077 0.05(2) Uiso 1 1 calc R . .
C23 C -0.0677(8) 0.0241(7) -0.4169(5) 0.073(3) Uani 1 1 d . . .
H23A H -0.0863 -0.0414 -0.4496 0.06(2) Uiso 1 1 calc R . .
C24 C -0.1232(9) 0.0897(7) -0.4536(5) 0.073(3) Uani 1 1 d . . .
H24A H -0.1786 0.0693 -0.5112 0.07(2) Uiso 1 1 calc R . .
C25 C -0.0966(8) 0.1858(7) -0.4048(5) 0.065(2) Uani 1 1 d . . .
H25A H -0.1340 0.2302 -0.4303 0.06(2) Uiso 1 1 calc R . .
C26 C -0.0153(6) 0.2188(5) -0.3183(4) 0.0424(16) Uani 1 1 d . . .
C31 C 0.5370(7) 0.0623(5) -0.2205(5) 0.0492(18) Uani 1 1 d . . .
C32 C 0.4434(8) -0.0169(6) -0.2834(5) 0.063(2) Uani 1 1 d . . .
H32A H 0.3634 -0.0417 -0.2786 0.045(19) Uiso 1 1 calc R . .
C33 C 0.4667(9) -0.0598(6) -0.3533(6) 0.074(3) Uani 1 1 d . . .
H33A H 0.4031 -0.1146 -0.3959 0.042(19) Uiso 1 1 calc R . .
C34 C 0.5852(9) -0.0217(7) -0.3611(6) 0.071(3) Uani 1 1 d . . .
H34A H 0.6012 -0.0503 -0.4092 0.13(4) Uiso 1 1 calc R . .
C35 C 0.6781(9) 0.0580(6) -0.2976(5) 0.063(2) Uani 1 1 d . . .
H35A H 0.7577 0.0827 -0.3029 0.06(2) Uiso 1 1 calc R . .
C36 C 0.6573(7) 0.1035(5) -0.2251(4) 0.0471(18) Uani 1 1 d . . .
C41 C 0.7283(6) 0.2709(6) -0.1200(4) 0.0446(17) Uani 1 1 d . . .
C42 C 0.8234(7) 0.3542(6) -0.0594(5) 0.0534(19) Uani 1 1 d . . .
H42A H 0.8001 0.4098 -0.0373 0.09(3) Uiso 1 1 calc R . .
C43 C 0.9543(7) 0.3543(7) -0.0316(5) 0.061(2) Uani 1 1 d . . .
H43A H 1.0194 0.4093 0.0097 0.08(3) Uiso 1 1 calc R . .
C44 C 0.9853(7) 0.2725(7) -0.0661(5) 0.062(2) Uani 1 1 d . . .
H44A H 1.0724 0.2716 -0.0472 0.044(18) Uiso 1 1 calc R . .
C45 C 0.8901(7) 0.1904(7) -0.1286(5) 0.059(2) Uani 1 1 d . . .
H45A H 0.9143 0.1358 -0.1517 0.10(3) Uiso 1 1 calc R . .
C46 C 0.7606(6) 0.1887(5) -0.1568(4) 0.0456(18) Uani 1 1 d . . .
C1A C 0.4213(8) 0.1000(6) 0.0666(5) 0.058(2) Uani 1 1 d . . .
H1AA H 0.3545 0.0382 0.0524 0.11(3) Uiso 1 1 calc R . .
H1AB H 0.4772 0.1175 0.1261 0.045(19) Uiso 1 1 calc R . .
H1AC H 0.4725 0.0922 0.0316 0.032(16) Uiso 1 1 calc R . .
C2A C 0.2592(7) 0.1621(6) 0.1472(5) 0.0503(19) Uani 1 1 d . . .
H2AA H 0.2809 0.1026 0.1486 0.06(2) Uiso 1 1 calc R . .
C11A C 0.1900(7) 0.1985(6) 0.2006(5) 0.0523(19) Uani 1 1 d . . .
C12A C 0.1428(8) 0.2839(6) 0.2027(5) 0.065(2) Uani 1 1 d . . .
H12B H 0.1483 0.3292 0.1667 0.08(3) Uiso 1 1 calc R . .
C13A C 0.0834(9) 0.2908(7) 0.2653(6) 0.074(2) Uani 1 1 d . . .
H13B H 0.0420 0.3424 0.2800 0.12(4) Uiso 1 1 calc R . .
C14A C 0.0963(8) 0.2125(7) 0.3035(5) 0.069(2) Uani 1 1 d . . .
H14B H 0.0650 0.1996 0.3488 0.050(19) Uiso 1 1 calc R . .
C15A C 0.1595(7) 0.1535(6) 0.2626(5) 0._61(2) Uani 1 1 d . . .
H15B H 0.1796 0.0929 0.2751 0.05(2) Uiso 1 1 calc R . .
C21A C -0.1005(8) 0.0770(6) 0.0487(5) 0.065(2) Uani 1 1 d . . .
H21A H -0.0585 0.0655 0.0069 0.10(3) Uiso 1 1 calc R . .
C22A C -0.1534(8) 0.1562(6) 0.0652(5) 0.066(2) Uani 1 1 d . . .
H22B H -0.1546 0.2101 0.0371 0.05(2) Uiso 1 1 calc R . .
C23A C -0.2073(8) 0.1438(8) 0.1272(6) 0.079(3) Uani 1 1 d . . .
H23B H -0.2515 0.1878 0.1509 0.11(3) Uiso 1 1 calc R . .
C24A C -0.1843(9) 0.0588(8) 0.1502(7) 0.089(3) Uani 1 1 d . . .
H24B H -0.2102 0.0323 0.1930 0.06(2) Uiso 1 1 calc R . .
C25A C -0.1186(8) 0.0170(7) 0.1020(6) 0.078(3) Uani 1 1 d . . .
H25B H -0.0920 -0.0443 0.1041 0.10(3) Uiso 1 1 calc R . .
C1B C 0.4415(9) 0.4596(7) 0.1044(6) 0.075(3) Uani 1 1 d . . .
H1BA H 0.5125 0.5191 0.1199 0.09(3) Uiso 1 1 calc R . .
H1BB H 0.4082 0.4612 0.1497 0.10(4) Uiso 1 1 calc R . .
H1BC H 0.3727 0.4562 0.0524 0.10(3) Uiso 1 1 calc R . .
C2B C 0.6371(7) 0.4142(6) 0.2307(5) 0.056(2) Uani 1 1 d . . .
H2BA H 0.6276 0.4784 0.2400 0.06(2) Uiso 1 1 calc R . .
C11B C 0.7258(7) 0.3853(6) 0.2984(5) 0.056(2) Uani 1 1 d . . .
C12B C 0.8419(8) 0.4484(7) 0.3675(5) 0.072(2) Uani 1 1 d . . .
H12C H 0.8770 0.5209 0.3791 0.07(3) Uiso 1 1 calc R . .
C13B C 0.8987(9) 0.3874(8) 0.4159(6) 0.078(3) Uani 1 1 d . . .
H13C H 0.9794 0.4111 0.4675 0.08(3) Uiso 1 1 calc R . .
C14B C 0.8183(9) 0.2880(7) 0.3790(5) 0.069(2) Uani 1 1 d . . .
H14C H 0.8334 0.2303 0.3998 0.11(4) Uiso 1 1 calc R . .
C15B C 0.7108(8) 0.2861(6) 0.3063(5) 0.062(2) Uani 1 1 d . . .
H15C H 0.6389 0.2266 0.2680 0.07(2) Uiso 1 1 calc R . .
C21B C 0.5533(15) 0.4226(12) 0.4172(9) 0.121(5) Uani 1 1 d . . .
H21B H 0.4948 0.4435 0.3721 0.05(2) Uiso 1 1 calc R . .
C22B C 0.6670(17) 0.4859(10) 0.4867(9) 0.123(5) Uani 1 1 d . . .
H22C H 0.7015 0.5584 0.4977 0.08(3) Uiso 1 1 calc R . .
C23B C 0.7226(14) 0.4279(9) 0.5366(7) 0.110(4) Uani 1 1 d . . .
H23C H 0.8022 0.4521 0.5889 0.09(3) Uiso 1 1 calc R . .
C24B C 0.6427(11) 0.3290(9) 0.4988(6) 0.085(3) Uani 1 1 d . . .
H24C H 0.6565 0.2712 0.5199 0.07(2) Uiso 1 1 calc R . .
C25B C 0.5374(11) 0.3273(9) 0.4253(7) 0.092(3) Uani 1 1 d . . .
H25C H 0.4660 0.2679 0.3864 0.06(3) 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
Fe1A C13A 2.020(9) . ?
Fe1A C25A 2.028(9) . ?
Fe1A C21A 2.030(8) . ?
Fe1A C22A 2.033(8) . ?
Fe1A C15A 2.033(8) . ?
Fe1A C24A 2.042(9) . ?
Fe1A C14A 2.046(8) . ?
Fe1A C12A 2.049(8) . ?
Fe1A C11A 2.057(7) . ?
Fe1A C23A 2.065(8) . ?
Fe1B C21B 2.030(11) . ?
Fe1B C15B 2.031(8) . ?
Fe1B C22B 2.034(11) . ?
Fe1B C12B 2.035(9) . ?
Fe1B C24B 2.037(9) . ?
Fe1B C23B 2.042(10) . ?
Fe1B C11B 2.042(7) . ?
Fe1B C25B 2.044(11) . ?
Fe1B C14B 2.046(9) . ?
Fe1B C13B 2.049(9) . ?
Cl1 C 1.739(11) . ?
Cl2 C 1.695(10) . ?
Cl3 C 1.725(11) . ?
P1 N1 1.589(5) . ?
P1 N3 1.592(5) . ?
P1 N1B 1.667(5) . ?
P1 N1A 1.677(6) . ?
P2 N1 1.566(5) . ?
P2 N2 1.578(5) . ?
P2 O1 1.585(4) . ?
P2 O2 1.591(4) . ?
P3 N3 1.557(5) . ?
P3 N2 1.580(5) . ?
P3 O3 1.592(5) . ?
P3 O4 1.596(4) . ?
O1 C11 1.409(7) . ?
O2 C21 1.404(7) . ?
O3 C31 1.403(8) . ?
O4 C41 1.389(7) . ?
N1A N2A 1.389(7) . ?
N1A C1A 1.455(8) . ?
N2A C2A 1.278(8) . ?
N1B N2B 1.396(7) . ?
N1B C1B 1.431(9) . ?
N2B C2B 1.263(8) . ?
C11 C12 1.374(9) . ?
C11 C16 1.376(9) . ?
C12 C13 1.382(10) . ?
C13 C14 1.355(11) . ?
C14 C15 1.382(10) . ?
C15 C16 1.398(9) . ?
C16 C26 1.477(9) . ?
C21 C26 1.379(9) . ?
C21 C22 1.381(9) . ?
C22 C23 1.373(10) . ?
C23 C24 1.367(11) . ?
C24 C25 1.370(10) . ?
C25 C26 1.392(9) . ?
C31 C32 1.360(10) . ?
C31 C36 1.390(9) . ?
C32 C33 1.361(11) . ?
C33 C34 1.388(11) . ?
C34 C35 1.364(11) . ?
C35 C36 1.395(9) . ?
C36 C46 1.477(9) . ?
C41 C42 1.383(9) . ?
C41 C46 1.387(9) . ?
C42 C43 1.392(10) . ?
C43 C44 1.361(10) . ?
C44 C45 1.385(10) . ?
C45 C46 1.372(9) . ?
C2A C11A 1.462(9) . ?
C11A C12A 1.419(10) . ?
C11A C15A 1.435(10) . ?
C12A C13A 1.430(11) . ?
C13A C14A 1.406(11) . ?
C14A C15A 1.424(11) . ?
C21A C25A 1.398(11) . ?
C21A C22A 1.399(10) . ?
C22A C23A 1.400(11) . ?
C23A C24A 1.390(12) . ?
C24A C25A 1.398(12) . ?
C2B C11B 1.456(10) . ?
C11B C12B 1.422(10) . ?
C11B C15B 1.423(10) . ?
C12B C13B 1.420(11) . ?
C13B C14B 1.405(11) . ?
C14B C15B 1.421(11) . ?
C21B C25B 1.370(14) . ?
C21B C22B 1.411(16) . ?
C22B C23B 1.394(15) . ?
C23B C24B 1.398(13) . ?
C24B C25B 1.417(13) . ?
