data_4301002
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C52 H66 Fe2 N18 Ni O10'
_chemical_formula_weight  1273.64
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.0120(18)
_cell_length_b  12.754(3)
_cell_length_c  15.216(3)
_cell_angle_alpha  114.37(3)
_cell_angle_beta  93.67(3)
_cell_angle_gamma  105.56(3)
_cell_volume  1503.9(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.406
_diffrn_ambient_temperature  293(2)
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
Ni Ni 0.0000 0.5000 0.5000 0.0386(2) Uani 1 2 d S . .
Fe Fe -0.04765(6) 0.63356(4) 0.85888(4) 0.03364(17) Uani 1 1 d . . .
N3 N 0.0315(4) 0.7969(2) 0.8824(2) 0.0365(7) Uani 1 1 d . . .
N4 N -0.2404(4) 0.6420(3) 0.8103(2) 0.0377(7) Uani 1 1 d . . .
N5 N 0.1746(4) 0.6657(3) 0.9167(2) 0.0377(7) Uani 1 1 d . . .
C2 C 0.0066(5) 0.5797(3) 0.7283(3) 0.0409(9) Uani 1 1 d . . .
N2 N 0.0256(4) 0.5536(3) 0.6507(3) 0.0508(9) Uani 1 1 d . . .
C1 C -0.0991(5) 0.6700(3) 0.9889(3) 0.0397(9) Uani 1 1 d . . .
N6 N -0.1758(4) 0.4608(3) 0.8136(2) 0.0402(8) Uani 1 1 d . . .
O1 O 0.2647(4) 0.9488(3) 0.9090(2) 0.0631(9) Uani 1 1 d . . .
N1 N -0.1318(5) 0.6904(4) 1.0633(3) 0.0626(11) Uani 1 1 d . . .
C16 C -0.3279(5) 0.4385(3) 0.7783(3) 0.0471(10) Uani 1 1 d . . .
C9 C -0.0808(5) 0.8432(3) 0.8574(3) 0.0392(9) Uani 1 1 d . . .
N7 N -0.0877(4) 0.6385(3) 0.5138(2) 0.0468(8) Uani 1 1 d . . .
H7A H -0.0955 0.6401 0.4545 0.056 Uiso 1 1 calc R . .
C22 C 0.2707(5) 0.7304(4) 0.5914(3) 0.0591(12) Uani 1 1 d . . .
H22A H 0.2646 0.7325 0.6555 0.071 Uiso 1 1 calc R . .
H22B H 0.3787 0.7729 0.5935 0.071 Uiso 1 1 calc R . .
C14 C -0.2317(5) 0.7577(3) 0.8180(3) 0.0389(9) Uani 1 1 d . . .
C8 C 0.1887(5) 0.8513(3) 0.9074(3) 0.0426(10) Uani 1 1 d . . .
N9 N 0.1713(5) 0.7946(3) 0.5733(3) 0.0552(10) Uani 1 1 d . . .
N8 N 0.2287(4) 0.6024(3) 0.5168(2) 0.0500(9) Uani 1 1 d . . .
H8A H 0.2429 0.6016 0.4579 0.060 Uiso 1 1 calc R . .
C10 C -0.0550(6) 0.9618(4) 0.8713(3) 0.0529(11) Uani 1 1 d . . .
H10A H 0.0450 1.0191 0.8975 0.064 Uiso 1 1 calc R . .
O2 O -0.5010(4) 0.5315(3) 0.7387(3) 0.0812(11) Uani 1 1 d . . .
O2W O -0.3086(5) -0.0186(3) 0.2457(3) 0.0810(11) Uani 1 1 d . . .
C7 C 0.2704(5) 0.7768(3) 0.9324(3) 0.0425(9) Uani 1 1 d . . .
C20 C -0.1341(6) 0.3681(3) 0.8137(3) 0.0547(12) Uani 1 1 d . . .
H20A H -0.0291 0.3823 0.8369 0.066 Uiso 1 1 calc R . .
C3 C 0.2400(5) 0.5967(4) 0.9405(3) 0.0529(11) Uani 1 1 d . . .
H3A H 0.1767 0.5203 0.9303 0.063 Uiso 1 1 calc R . .
C21 C 0.0140(5) 0.7608(4) 0.5880(3) 0.0564(12) Uani 1 1 d . . .
H21A H -0.0331 0.8205 0.5870 0.068 Uiso 1 1 calc R . .
H21B H 0.0171 0.7634 0.6527 0.068 Uiso 1 1 calc R . .
C13 C -0.3556(6) 0.7913(4) 0.7919(3) 0.0546(11) Uani 1 1 d . . .
H13A H -0.4561 0.7350 0.7653 0.066 Uiso 1 1 calc R . .
C15 C -0.3667(5) 0.5435(4) 0.7744(3) 0.0511(11) Uani 1 1 d . . .
C5 C 0.4934(6) 0.7459(4) 0.9949(3) 0.0640(13) Uani 1 1 d . . .
H5A H 0.6005 0.7729 1.0206 0.077 Uiso 1 1 calc R . .
C6 C 0.4261(5) 0.8168(4) 0.9710(3) 0.0542(11) Uani 1 1 d . . .
H6A H 0.4878 0.8936 0.9813 0.065 Uiso 1 1 calc R . .
C24 C -0.2474(5) 0.5997(4) 0.5292(4) 0.0670(14) Uani 1 1 d . . .
H24A H -0.3076 0.6455 0.5150 0.080 Uiso 1 1 calc R . .
H24B H -0.2451 0.6146 0.5973 0.080 Uiso 1 1 calc R . .
C19 C -0.2366(6) 0.2542(4) 0.7817(4) 0.0694(15) Uani 1 1 d . . .
H19A H -0.2016 0.1918 0.7813 0.083 Uiso 1 1 calc R . .
C11 C -0.1793(6) 0.9930(4) 0.8456(4) 0.0663(14) Uani 1 1 d . . .
H11A H -0.1629 1.0724 0.8553 0.080 Uiso 1 1 calc R . .
C17 C -0.4369(6) 0.3261(4) 0.7469(4) 0.0746(16) Uani 1 1 d . . .
H17A H -0.5415 0.3127 0.7235 0.089 Uiso 1 1 calc R . .
C4 C 0.3990(6) 0.6340(4) 0.9800(3) 0.0646(13) Uani 1 1 d . . .
H4A H 0.4407 0.5835 0.9962 0.077 Uiso 1 1 calc R . .
C23 C 0.3229(5) 0.5344(4) 0.5383(4) 0.0716(15) Uani 1 1 d . . .
H23A H 0.3287 0.5487 0.6063 0.086 Uiso 1 1 calc R . .
H23B H 0.4289 0.5621 0.5284 0.086 Uiso 1 1 calc R . .
C12 C -0.3270(6) 0.9099(4) 0.8061(3) 0.0664(14) Uani 1 1 d . . .
H12A H -0.4089 0.9333 0.7885 0.080 Uiso 1 1 calc R . .
C18 C -0.3911(7) 0.2328(4) 0.7503(4) 0.0833(18) Uani 1 1 d . . .
H18A H -0.4646 0.1566 0.7313 0.100 Uiso 1 1 calc R . .
O3W O -0.1545(6) 0.8184(4) 1.2607(3) 0.1041(14) Uani 1 1 d . . .
O1W O -0.8042(6) 0.3449(4) 0.6630(4) 0.1267(19) Uani 1 1 d . . .
C25 C 0.1900(7) 0.8149(4) 0.4859(4) 0.0723(15) Uani 1 1 d . . .
H25A H 0.2958 0.8189 0.4750 0.087 Uiso 1 1 calc R . .
H25B H 0.1177 0.7454 0.4292 0.087 Uiso 1 1 calc R . .
C26 C 0.1627(13) 0.9234(7) 0.4919(6) 0.228(6) Uani 1 1 d . . .
H26A H 0.1765 0.9297 0.4320 0.342 Uiso 1 1 calc R . .
H26B H 0.2361 0.9931 0.5464 0.342 Uiso 1 1 calc R . .
H26C H 0.0575 0.9198 0.5013 0.342 Uiso 1 1 calc R . .
H201 H -0.2556 0.0497 0.2921 0.091(19) Uiso 1 1 d R . .
H300 H -0.1624 0.7800 1.1974 0.12(2) Uiso 1 1 d R . .
H301 H -0.1787 0.8812 1.2643 0.072(16) Uiso 1 1 d R . .
H101 H -0.7434 0.4104 0.7098 0.070(17) Uiso 1 1 d R . .
H100 H -0.8274 0.2976 0.6919 0.13(3) Uiso 1 1 d R . .
H200 H -0.2963 -0.0027 0.1966 0.13(3) Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni 0.0346(4) 0.0419(4) 0.0373(4) 0.0158(3) 0.0060(3) 0.0127(3)
Fe 0.0355(3) 0.0304(3) 0.0354(3) 0.0165(2) 0.0024(2) 0.0096(2)
N3 0.038(2) 0.0322(15) 0.0385(17) 0.0172(14) 0.0028(14) 0.0084(14)
N4 0.0333(19) 0.0368(16) 0.0411(17) 0.0189(14) 0.0000(14) 0.0075(15)
N5 0.038(2) 0.0366(16) 0.0371(17) 0.0158(14) 0.0032(14) 0.0128(15)
C2 0.043(3) 0.036(2) 0.045(2) 0.0196(19) 0.0045(19) 0.0130(18)
N2 0.057(3) 0.048(2) 0.045(2) 0.0204(18) 0.0069(18) 0.0148(18)
C1 0.042(3) 0.036(2) 0.044(2) 0.0197(19) 0.0013(19) 0.0158(18)
N6 0.041(2) 0.0375(16) 0.0442(18) 0.0234(15) 0.0016(15) 0.0095(15)
O1 0.048(2) 0.0492(17) 0.087(2) 0.0395(17) -0.0017(16) -0.0025(15)
N1 0.078(3) 0.070(3) 0.054(2) 0.033(2) 0.020(2) 0.037(2)
C16 0.041(3) 0.039(2) 0.057(3) 0.024(2) 0.000(2) 0.0055(19)
C9 0.046(3) 0.0370(19) 0.037(2) 0.0183(17) 0.0068(17) 0.0149(19)
N7 0.044(2) 0.0444(18) 0.051(2) 0.0193(17) 0.0075(16) 0.0166(17)
C22 0.047(3) 0.055(3) 0.061(3) 0.021(2) 0.003(2) 0.005(2)
C14 0.046(3) 0.0351(19) 0.038(2) 0.0180(17) 0.0037(17) 0.0160(18)
C8 0.041(3) 0.038(2) 0.040(2) 0.0152(18) 0.0022(18) 0.0066(19)
N9 0.056(3) 0.046(2) 0.060(2) 0.0244(18) 0.0050(19) 0.0116(19)
N8 0.042(2) 0.0489(19) 0.058(2) 0.0228(18) 0.0108(17) 0.0154(17)
C10 0.059(3) 0.040(2) 0.060(3) 0.024(2) 0.007(2) 0.016(2)
O2 0.045(2) 0.0598(19) 0.126(3) 0.042(2) -0.0234(19) 0.0047(16)
O2W 0.100(3) 0.0456(19) 0.078(2) 0.024(2) 0.011(2) 0.0025(19)
C7 0.041(3) 0.040(2) 0.043(2) 0.0169(18) 0.0050(18) 0.0110(19)
C20 0.054(3) 0.040(2) 0.067(3) 0.026(2) -0.005(2) 0.009(2)
C3 0.051(3) 0.048(2) 0.064(3) 0.030(2) 0.001(2) 0.019(2)
C21 0.058(3) 0.046(2) 0.062(3) 0.019(2) 0.010(2) 0.019(2)
C13 0.055(3) 0.053(2) 0.056(3) 0.024(2) 0.000(2) 0.020(2)
C15 0.045(3) 0.046(2) 0.062(3) 0.026(2) 0.000(2) 0.014(2)
C5 0.043(3) 0.064(3) 0.073(3) 0.023(3) -0.004(2) 0.016(2)
C6 0.038(3) 0.047(2) 0.065(3) 0.020(2) 0.001(2) 0.007(2)
C24 0.047(3) 0.063(3) 0.101(4) 0.037(3) 0.025(3) 0.030(2)
C19 0.067(4) 0.041(2) 0.099(4) 0.039(3) -0.006(3) 0.009(2)
C11 0.077(4) 0.048(3) 0.079(3) 0.034(3) -0.002(3) 0.024(3)
C17 0.046(3) 0.050(3) 0.117(4) 0.040(3) -0.007(3) 0.000(2)
C4 0.057(3) 0.064(3) 0.079(3) 0.034(3) -0.004(3) 0.028(3)
C23 0.033(3) 0.066(3) 0.113(4) 0.037(3) 0.011(3) 0.017(2)
C12 0.073(4) 0.064(3) 0.078(3) 0.037(3) 0.007(3) 0.040(3)
C18 0.072(4) 0.045(3) 0.123(5) 0.045(3) -0.005(3) -0.004(3)
O3W 0.177(5) 0.094(3) 0.073(3) 0.047(2) 0.048(3) 0.072(3)
O1W 0.101(4) 0.114(3) 0.156(4) 0.095(3) -0.060(3) -0.016(3)
C25 0.081(4) 0.063(3) 0.068(3) 0.033(3) 0.011(3) 0.009(3)
C26 0.47(2) 0.127(7) 0.136(7) 0.088(6) 0.098(9) 0.118(10)
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
Ni N8 2.057(4) . ?
Ni N8 2.057(4) 2_566 ?
Ni N7 2.062(3) 2_566 ?
Ni N7 2.062(3) . ?
Ni N2 2.082(4) . ?
Ni N2 2.082(4) 2_566 ?
Fe N3 1.879(3) . ?
Fe N4 1.892(3) . ?
Fe C1 1.955(4) . ?
Fe C2 1.958(4) . ?
Fe N6 1.986(3) . ?
Fe N5 1.997(3) . ?
N3 C8 1.348(5) . ?
N3 C9 1.406(5) . ?
N4 C15 1.326(5) . ?
N4 C14 1.411(4) . ?
N5 C3 1.330(5) . ?
N5 C7 1.359(5) . ?
C2 N2 1.126(5) . ?
C1 N1 1.130(5) . ?
N6 C20 1.333(5) . ?
N6 C16 1.350(5) . ?
O1 C8 1.237(5) . ?
C16 C17 1.366(6) . ?
C16 C15 1.495(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.399(5) . ?
N7 C24 1.459(6) . ?
N7 C21 1.481(5) . ?
N7 H7A 0.9100 . ?
C22 N9 1.448(5) . ?
C22 N8 1.477(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C13 1.388(5) . ?
C8 C7 1.493(5) . ?
N9 C21 1.427(6) . ?
N9 C25 1.467(6) . ?
N8 C23 1.473(5) . ?
N8 H8A 0.9100 . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
O2 C15 1.237(5) . ?
O2W H201 0.8439 . ?
O2W H200 0.8583 . ?
C7 C6 1.355(5) . ?
C20 C19 1.356(6) . ?
C20 H20A 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 C12 1.383(6) . ?
C13 H13A 0.9300 . ?
C5 C6 1.362(6) . ?
C5 C4 1.368(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C24 C23 1.510(6) 2_566 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C19 C18 1.359(7) . ?
C19 H19A 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11A 0.9300 . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9300 . ?
C4 H4A 0.9300 . ?
C23 C24 1.510(6) 2_566 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C12 H12A 0.9300 . ?
C18 H18A 0.9300 . ?
O3W H300 0.8695 . ?
O3W H301 0.8664 . ?
O1W H101 0.8477 . ?
O1W H100 0.8730 . ?
C25 C26 1.437(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?