#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301003.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_4301003
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C52 H68 Fe2 N18 Ni O13'
_chemical_formula_weight  1323.65
_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  9.0907(18)
_cell_length_b  12.861(3)
_cell_length_c  15.096(3)
_cell_angle_alpha  113.48(3)
_cell_angle_beta  93.39(3)
_cell_angle_gamma  106.71(3)
_cell_volume  1519.8(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.446
_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 0.03078(12) Uani 1 2 d S . .
Fe Fe -0.04870(4) 0.63364(3) 0.86106(3) 0.03074(10) Uani 1 1 d . . .
N6 N -0.1805(3) 0.46252(19) 0.81989(17) 0.0369(5) Uani 1 1 d . . .
N3 N -0.2400(3) 0.64073(19) 0.81172(17) 0.0354(5) Uani 1 1 d . . .
N4 N 0.0331(3) 0.79586(19) 0.88241(16) 0.0354(5) Uani 1 1 d . . .
N5 N 0.1733(3) 0.6664(2) 0.91768(16) 0.0367(5) Uani 1 1 d . . .
C2 C 0.0039(3) 0.5775(2) 0.7300(2) 0.0352(6) Uani 1 1 d . . .
N7 N -0.0920(3) 0.6336(2) 0.51480(19) 0.0398(5) Uani 1 1 d . . .
H7B H -0.1034 0.6360 0.4554 0.048 Uiso 1 1 calc R . .
C1 C -0.0980(3) 0.6724(2) 0.9928(2) 0.0371(6) Uani 1 1 d . . .
N2 N 0.0261(3) 0.5500(2) 0.65137(18) 0.0432(6) Uani 1 1 d . . .
N1 N -0.1292(4) 0.6953(3) 1.0685(2) 0.0564(7) Uani 1 1 d . . .
N8 N 0.2259(3) 0.6075(2) 0.51521(19) 0.0414(5) Uani 1 1 d . . .
H8B H 0.2379 0.6089 0.4562 0.050 Uiso 1 1 calc R . .
N9 N 0.1642(3) 0.7951(2) 0.57308(19) 0.0446(6) Uani 1 1 d . . .
O1 O 0.2648(3) 0.9484(2) 0.90789(19) 0.0607(6) Uani 1 1 d . . .
C15 C -0.3302(4) 0.4389(3) 0.7837(2) 0.0452(7) Uani 1 1 d . . .
C24 C 0.2656(4) 0.7341(3) 0.5912(2) 0.0475(7) Uani 1 1 d . . .
H24A H 0.2595 0.7339 0.6551 0.057 Uiso 1 1 calc R . .
H24B H 0.3729 0.7792 0.5938 0.057 Uiso 1 1 calc R . .
C3 C -0.2306(3) 0.7552(2) 0.8177(2) 0.0379(6) Uani 1 1 d . . .
C4 C -0.0785(3) 0.8411(2) 0.8576(2) 0.0370(6) Uani 1 1 d . . .
C5 C 0.1887(3) 0.8508(3) 0.9067(2) 0.0412(6) Uani 1 1 d . . .
O2 O -0.5004(3) 0.5300(2) 0.7407(2) 0.0796(9) Uani 1 1 d . . .
O1W O 0.2876(3) 1.0207(2) 0.7507(2) 0.0729(8) Uani 1 1 d . . .
C6 C 0.2679(3) 0.7769(3) 0.9328(2) 0.0411(6) Uani 1 1 d . . .
C17 C -0.0517(4) 0.9591(3) 0.8709(2) 0.0500(8) Uani 1 1 d . . .
H17A H 0.0481 1.0166 0.8970 0.060 Uiso 1 1 calc R . .
C23 C 0.0056(4) 0.7556(3) 0.5889(2) 0.0469(7) Uani 1 1 d . . .
H23A H -0.0445 0.8125 0.5881 0.056 Uiso 1 1 calc R . .
H23B H 0.0105 0.7569 0.6537 0.056 Uiso 1 1 calc R . .
C10 C 0.2391(4) 0.5980(3) 0.9408(2) 0.0503(8) Uani 1 1 d . . .
H10A H 0.1756 0.5219 0.9313 0.060 Uiso 1 1 calc R . .
O2W O -0.1277(4) 0.8302(2) 1.26745(19) 0.0766(8) Uani 1 1 d . . .
C11 C -0.1389(4) 0.3715(3) 0.8219(3) 0.0520(8) Uani 1 1 d . . .
H11A H -0.0345 0.3865 0.8457 0.062 Uiso 1 1 calc R . .
C16 C -0.3681(4) 0.5419(3) 0.7765(2) 0.0479(7) Uani 1 1 d . . .
C20 C -0.3537(4) 0.7872(3) 0.7902(3) 0.0525(8) Uani 1 1 d . . .
H20A H -0.4540 0.7307 0.7631 0.063 Uiso 1 1 calc R . .
C22 C -0.2496(4) 0.5911(3) 0.5340(3) 0.0578(9) Uani 1 1 d . . .
H22A H -0.3125 0.6356 0.5223 0.069 Uiso 1 1 calc R . .
H22B H -0.2430 0.6034 0.6020 0.069 Uiso 1 1 calc R . .
C9 C 0.3959(4) 0.6344(3) 0.9779(3) 0.0616(9) Uani 1 1 d . . .
H9A H 0.4372 0.5836 0.9926 0.074 Uiso 1 1 calc R . .
C21 C 0.3244(4) 0.5432(3) 0.5355(3) 0.0628(10) Uani 1 1 d . . .
H21A H 0.3319 0.5551 0.6034 0.075 Uiso 1 1 calc R . .
H21B H 0.4292 0.5741 0.5250 0.075 Uiso 1 1 calc R . .
C8 C 0.4913(4) 0.7465(4) 0.9931(3) 0.0634(10) Uani 1 1 d . . .
H8A H 0.5979 0.7734 1.0186 0.076 Uiso 1 1 calc R . .
C7 C 0.4249(4) 0.8180(3) 0.9696(3) 0.0564(8) Uani 1 1 d . . .
H7A H 0.4869 0.8943 0.9788 0.068 Uiso 1 1 calc R . .
C25 C 0.1768(4) 0.8142(3) 0.4833(3) 0.0537(8) Uani 1 1 d . . .
H25A H 0.1095 0.7423 0.4268 0.064 Uiso 1 1 calc R . .
H25B H 0.2838 0.8278 0.4732 0.064 Uiso 1 1 calc R . .
C18 C -0.1761(5) 0.9890(3) 0.8446(3) 0.0649(10) Uani 1 1 d . . .
H18A H -0.1600 1.0679 0.8545 0.078 Uiso 1 1 calc R . .
C12 C -0.2438(5) 0.2572(3) 0.7904(3) 0.0636(10) Uani 1 1 d . . .
H12A H -0.2104 0.1961 0.7925 0.076 Uiso 1 1 calc R . .
C14 C -0.4396(4) 0.3263(3) 0.7516(4) 0.0802(13) Uani 1 1 d . . .
H14A H -0.5431 0.3121 0.7266 0.096 Uiso 1 1 calc R . .
O3 O 0.1606(4) 0.9479(3) 0.4080(3) 0.1025(11) Uani 1 1 d . . .
H3A H 0.0802 0.9156 0.3658 0.154 Uiso 1 1 calc R . .
C19 C -0.3230(5) 0.9045(3) 0.8041(3) 0.0673(10) Uani 1 1 d . . .
H19A H -0.4040 0.9269 0.7855 0.081 Uiso 1 1 calc R . .
O3W O -0.7876(4) 0.3389(4) 0.6548(3) 0.1412(18) Uani 1 1 d . . .
C13 C -0.3962(5) 0.2340(3) 0.7562(4) 0.0814(13) Uani 1 1 d . . .
H13A H -0.4699 0.1577 0.7363 0.098 Uiso 1 1 calc R . .
C26 C 0.1307(7) 0.9202(4) 0.4904(4) 0.0947(16) Uani 1 1 d . . .
H26A H 0.0201 0.9025 0.4924 0.114 Uiso 1 1 calc R . .
H26B H 0.1891 0.9899 0.5512 0.114 Uiso 1 1 calc R . .
O4W O -0.6042(7) 0.1864(5) 0.4969(5) 0.0907(19) Uani 0.50 1 d P . .
H100 H 0.2588 0.9506 0.6995 0.109 Uiso 1 1 d R . .
H400 H -0.6336 0.1551 0.4326 0.109 Uiso 0.50 1 d PR . .
H401 H -0.6699 0.2181 0.5269 0.109 Uiso 0.50 1 d PR . .
H200 H -0.1261 0.7891 1.2069 0.109 Uiso 1 1 d R . .
H101 H 0.2834 0.9939 0.7944 0.109 Uiso 1 1 d R . .
H201 H -0.1674 0.8829 1.2655 0.109 Uiso 1 1 d R . .
H301 H -0.7997 0.2957 0.6854 0.109 Uiso 1 1 d R . .
H300 H -0.6904 0.3827 0.6773 0.109 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 0.0266(2) 0.0351(3) 0.0293(2) 0.0124(2) 0.00558(19) 0.01089(19)
Fe 0.0346(2) 0.02758(19) 0.02757(19) 0.01225(14) 0.00285(15) 0.00740(15)
N6 0.0414(13) 0.0312(11) 0.0369(12) 0.0165(10) 0.0045(10) 0.0087(10)
N3 0.0369(12) 0.0317(11) 0.0342(12) 0.0136(9) 0.0018(10) 0.0089(9)
N4 0.0389(12) 0.0295(11) 0.0341(12) 0.0145(9) 0.0020(10) 0.0068(9)
N5 0.0396(13) 0.0332(12) 0.0329(12) 0.0133(9) 0.0021(10) 0.0087(10)
C2 0.0390(15) 0.0303(13) 0.0334(14) 0.0144(11) 0.0017(11) 0.0078(11)
N7 0.0311(12) 0.0412(13) 0.0481(14) 0.0193(11) 0.0094(10) 0.0133(10)
C1 0.0420(15) 0.0316(13) 0.0355(14) 0.0142(11) 0.0024(12) 0.0113(12)
N2 0.0502(15) 0.0416(13) 0.0352(13) 0.0161(11) 0.0073(11) 0.0130(11)
N1 0.075(2) 0.0621(18) 0.0401(15) 0.0234(13) 0.0178(14) 0.0306(16)
N8 0.0329(12) 0.0427(13) 0.0511(15) 0.0227(12) 0.0099(11) 0.0129(10)
N9 0.0459(14) 0.0360(13) 0.0471(14) 0.0174(11) 0.0061(12) 0.0089(11)
O1 0.0497(13) 0.0457(13) 0.0798(18) 0.0354(13) -0.0023(12) -0.0025(10)
C15 0.0405(16) 0.0343(15) 0.0533(18) 0.0183(13) -0.0019(14) 0.0054(12)
C24 0.0388(16) 0.0396(16) 0.0537(19) 0.0185(14) -0.0003(14) 0.0034(13)
C3 0.0458(16) 0.0353(14) 0.0320(13) 0.0149(11) 0.0042(12) 0.0133(12)
C4 0.0457(16) 0.0339(14) 0.0332(14) 0.0169(11) 0.0052(12) 0.0132(12)
C5 0.0420(16) 0.0361(14) 0.0396(15) 0.0172(12) 0.0018(12) 0.0050(12)
O2 0.0471(14) 0.0520(15) 0.122(3) 0.0361(15) -0.0269(15) 0.0032(12)
O1W 0.094(2) 0.0426(13) 0.0650(17) 0.0203(12) 0.0108(15) 0.0050(13)
C6 0.0389(15) 0.0384(15) 0.0378(15) 0.0136(12) 0.0024(12) 0.0071(12)
C17 0.059(2) 0.0341(15) 0.0536(19) 0.0198(14) 0.0041(16) 0.0118(14)
C23 0.0529(18) 0.0383(16) 0.0509(18) 0.0172(14) 0.0154(15) 0.0196(14)
C10 0.0488(18) 0.0474(18) 0.0531(19) 0.0231(15) -0.0018(15) 0.0149(15)
O2W 0.112(2) 0.0717(18) 0.0460(14) 0.0238(13) 0.0174(15) 0.0334(16)
C11 0.0550(19) 0.0365(16) 0.063(2) 0.0231(15) 0.0033(16) 0.0121(14)
C16 0.0388(16) 0.0395(16) 0.0556(19) 0.0178(14) -0.0059(14) 0.0066(13)
C20 0.0507(19) 0.0511(19) 0.056(2) 0.0234(16) -0.0021(16) 0.0201(15)
C22 0.0395(17) 0.0527(19) 0.095(3) 0.0369(19) 0.0272(18) 0.0249(15)
C9 0.055(2) 0.064(2) 0.073(3) 0.0316(19) 0.0035(18) 0.0297(19)
C21 0.0268(15) 0.063(2) 0.108(3) 0.044(2) 0.0091(18) 0.0178(15)
C8 0.0407(18) 0.072(3) 0.072(3) 0.028(2) -0.0001(17) 0.0188(18)
C7 0.0423(18) 0.0513(19) 0.064(2) 0.0216(17) 0.0011(16) 0.0067(15)
C25 0.057(2) 0.0477(18) 0.058(2) 0.0266(16) 0.0121(17) 0.0142(15)
C18 0.078(3) 0.0443(19) 0.082(3) 0.0339(19) 0.005(2) 0.0266(19)
C12 0.075(3) 0.0383(18) 0.081(3) 0.0333(18) 0.009(2) 0.0147(17)
C14 0.046(2) 0.045(2) 0.125(4) 0.031(2) -0.017(2) -0.0053(16)
O3 0.133(3) 0.097(2) 0.092(2) 0.054(2) 0.020(2) 0.042(2)
C19 0.067(2) 0.062(2) 0.085(3) 0.038(2) 0.000(2) 0.033(2)
O3W 0.096(3) 0.133(3) 0.179(4) 0.119(3) -0.075(2) -0.038(2)
C13 0.067(3) 0.040(2) 0.122(4) 0.038(2) -0.003(3) -0.0025(18)
C26 0.161(5) 0.090(3) 0.075(3) 0.056(3) 0.041(3) 0.068(3)
O4W 0.080(4) 0.100(5) 0.103(5) 0.051(4) 0.046(4) 0.030(4)
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 N7 2.060(2) . ?
Ni N7 2.060(2) 2_566 ?
Ni N8 2.059(2) . ?
Ni N8 2.059(2) 2_566 ?
Ni N2 2.090(3) 2_566 ?
Ni N2 2.090(3) . ?
Fe N4 1.885(2) . ?
Fe N3 1.892(2) . ?
Fe C2 1.959(3) . ?
Fe C1 1.962(3) . ?
Fe N6 1.993(2) . ?
Fe N5 2.000(2) . ?
N6 C15 1.336(4) . ?
N6 C11 1.341(4) . ?
N3 C16 1.339(4) . ?
N3 C3 1.415(3) . ?
N4 C5 1.339(4) . ?
N4 C4 1.406(3) . ?
N5 C10 1.333(4) . ?
N5 C6 1.351(3) . ?
C2 N2 1.144(3) . ?
N7 C22 1.470(4) . ?
N7 C23 1.478(4) . ?
N7 H7B 0.9100 . ?
C1 N1 1.136(4) . ?
N8 C21 1.474(4) . ?
N8 C24 1.491(4) . ?
N8 H8B 0.9100 . ?
N9 C24 1.448(4) . ?
N9 C23 1.452(4) . ?
N9 C25 1.476(4) . ?
O1 C5 1.239(3) . ?
C15 C14 1.370(4) . ?
C15 C16 1.501(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C3 C20 1.392(4) . ?
C3 C4 1.410(4) . ?
C4 C17 1.393(4) . ?
C5 C6 1.496(4) . ?
O2 C16 1.231(4) . ?
O1W H100 0.8747 . ?
O1W H101 0.8557 . ?
C6 C7 1.365(4) . ?
C17 C18 1.380(5) . ?
C17 H17A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 C9 1.370(5) . ?
C10 H10A 0.9300 . ?
O2W H200 0.8576 . ?
O2W H201 0.8637 . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C20 C19 1.377(5) . ?
C20 H20A 0.9300 . ?
C22 C21 1.531(5) 2_566 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 C8 1.369(5) . ?
C9 H9A 0.9300 . ?
C21 C22 1.531(5) 2_566 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 C7 1.375(5) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C25 C26 1.503(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 C19 1.370(5) . ?
C18 H18A 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H12A 0.9300 . ?
C14 C13 1.379(5) . ?
C14 H14A 0.9300 . ?
O3 C26 1.443(5) . ?
O3 H3A 0.8200 . ?
C19 H19A 0.9300 . ?
O3W H301 0.8428 . ?
O3W H300 0.8598 . ?
C13 H13A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O4W H400 0.8795 . ?
O4W H401 0.8679 . ?
_cod_database_code 4301003