#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100372.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_4100372
loop_
_publ_author_name
'Ren, Tong'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C65 H68 Fe2 N8 Ru2'
_chemical_formula_weight         1275.11
_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                94.6770(10)
_cell_angle_beta                 105.6250(10)
_cell_angle_gamma                109.0740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9105(5)
_cell_length_b                   16.6264(8)
_cell_length_c                   18.1033(9)
_cell_measurement_temperature    300(2)
_cell_volume                     2936.7(2)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.442
_cod_database_code               4100372
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
N1 N 0.2507(5) 0.3440(3) 0.3345(3) 0.0452(13) Uani 1 1 d . . .
N2 N 0.3088(5) 0.2261(3) 0.3051(3) 0.0477(14) Uani 1 1 d . . .
N3 N 0.1257(5) 0.2838(3) 0.1718(3) 0.0448(13) Uani 1 1 d . . .
N4 N 0.0996(5) 0.1383(3) 0.1580(3) 0.0471(13) Uani 1 1 d . . .
N5 N -0.1276(5) 0.1809(3) 0.1934(3) 0.0472(13) Uani 1 1 d . . .
N6 N -0.0895(5) 0.0641(3) 0.2412(3) 0.0459(13) Uani 1 1 d . . .
N7 N 0.0052(5) 0.2474(3) 0.3642(3) 0.0461(13) Uani 1 1 d . . .
N8 N 0.1175(5) 0.1511(3) 0.3862(3) 0.0447(13) Uani 1 1 d . . .
C1 C -0.0278(7) 0.3578(4) 0.2529(4) 0.0510(17) Uani 1 1 d . . .
C2 C -0.0928(7) 0.4039(4) 0.2373(4) 0.0529(18) Uani 1 1 d . . .
C3 C -0.1858(8) 0.4483(5) 0.2132(4) 0.0549(18) Uani 1 1 d . . .
C4 C -0.3330(8) 0.4059(5) 0.1830(4) 0.066(2) Uani 1 1 d . . .
H4A H -0.3842 0.3437 0.1762 0.079 Uiso 1 1 calc R . .
C5 C -0.3899(9) 0.4701(6) 0.1651(5) 0.076(2) Uani 1 1 d . . .
H5A H -0.4875 0.4600 0.1443 0.091 Uiso 1 1 calc R . .
C6 C -0.2837(9) 0.5501(6) 0.1830(4) 0.072(2) Uani 1 1 d . . .
H6A H -0.2944 0.6055 0.1760 0.086 Uiso 1 1 calc R . .
C7 C -0.1578(8) 0.5386(5) 0.2117(4) 0.0594(19) Uani 1 1 d . . .
H7A H -0.0671 0.5844 0.2274 0.071 Uiso 1 1 calc R . .
C8 C -0.3046(10) 0.3794(6) 0.0066(5) 0.080(2) Uani 1 1 d . . .
H8A H -0.3437 0.3164 0.0017 0.095 Uiso 1 1 calc R . .
C9 C -0.3778(9) 0.4337(7) -0.0140(5) 0.086(3) Uani 1 1 d . . .
H9A H -0.4774 0.4153 -0.0349 0.103 Uiso 1 1 calc R . .
C10 C -0.2840(10) 0.5193(7) 0.0013(5) 0.079(2) Uani 1 1 d . . .
H10A H -0.3065 0.5710 -0.0070 0.095 Uiso 1 1 calc R . .
C11 C -0.1522(9) 0.5173(6) 0.0316(5) 0.084(3) Uani 1 1 d . . .
H11A H -0.0664 0.5675 0.0478 0.100 Uiso 1 1 calc R . .
C12 C -0.1650(10) 0.4310(7) 0.0347(5) 0.081(3) Uani 1 1 d . . .
H12A H -0.0896 0.4103 0.0528 0.097 Uiso 1 1 calc R . .
C13 C 0.1746(7) 0.0401(4) 0.2751(4) 0.0502(17) Uani 1 1 d . . .
C14 C 0.1985(7) -0.0248(4) 0.2694(4) 0.0541(18) Uani 1 1 d . . .
C15 C 0.2122(7) -0.1037(4) 0.2588(4) 0.0536(18) Uani 1 1 d . . .
C16 C 0.2179(7) -0.1740(4) 0.2491(4) 0.0572(19) Uani 1 1 d . . .
C17 C 0.2136(7) -0.2608(4) 0.2355(4) 0.0516(17) Uani 1 1 d . . .
C18 C 0.2058(8) -0.3187(5) 0.2899(5) 0.071(2) Uani 1 1 d . . .
H18A H 0.2063 -0.3049 0.3437 0.085 Uiso 1 1 calc R . .
C19 C 0.1974(8) -0.3989(5) 0.2525(6) 0.079(2) Uani 1 1 d . . .
H19A H 0.1908 -0.4507 0.2758 0.094 Uiso 1 1 calc R . .
C20 C 0.2005(9) -0.3917(5) 0.1765(6) 0.084(3) Uani 1 1 d . . .
H20A H 0.1967 -0.4376 0.1374 0.101 Uiso 1 1 calc R . .
C21 C 0.2107(8) -0.3074(5) 0.1661(5) 0.070(2) Uani 1 1 d . . .
H21A H 0.2164 -0.2844 0.1185 0.084 Uiso 1 1 calc R . .
C22 C 0.5476(13) -0.2021(10) 0.2910(15) 0.133(5) Uani 1 1 d . . .
H22A H 0.5549 -0.1415 0.2972 0.159 Uiso 1 1 calc R . .
C23 C 0.5411(14) -0.2493(17) 0.3453(10) 0.148(6) Uani 1 1 d . . .
H23A H 0.5447 -0.2291 0.3985 0.177 Uiso 1 1 calc R . .
C24 C 0.5319(13) -0.3306(13) 0.3169(17) 0.174(8) Uani 1 1 d . . .
H24A H 0.5303 -0.3785 0.3452 0.208 Uiso 1 1 calc R . .
C25 C 0.5275(17) -0.3302(19) 0.2383(18) 0.225(15) Uani 1 1 d . . .
H25A H 0.5235 -0.3777 0.2009 0.270 Uiso 1 1 calc R . .
C26 C 0.5386(14) -0.2486(19) 0.2267(15) 0.169(7) Uani 1 1 d . . .
H26A H 0.5402 -0.2278 0.1777 0.203 Uiso 1 1 calc R . .
C27 C 0.3452(6) 0.3089(4) 0.3393(3) 0.0420(15) Uani 1 1 d . . .
C28 C 0.4923(7) 0.3605(4) 0.3830(4) 0.0503(17) Uani 1 1 d . . .
C29 C 0.5709(9) 0.4240(5) 0.3526(5) 0.073(2) Uani 1 1 d . . .
H29A H 0.5314 0.4375 0.3053 0.087 Uiso 1 1 calc R . .
C30 C 0.7086(11) 0.4674(6) 0.3924(7) 0.102(3) Uani 1 1 d . . .
H30A H 0.7610 0.5102 0.3717 0.123 Uiso 1 1 calc R . .
C31 C 0.7668(10) 0.4484(7) 0.4601(8) 0.109(4) Uani 1 1 d . . .
H31A H 0.8598 0.4770 0.4855 0.130 Uiso 1 1 calc R . .
C32 C 0.6917(11) 0.3880(7) 0.4925(6) 0.101(3) Uani 1 1 d . . .
H32A H 0.7324 0.3761 0.5404 0.121 Uiso 1 1 calc R . .
C33 C 0.5541(8) 0.3440(5) 0.4536(5) 0.078(2) Uani 1 1 d . . .
H33A H 0.5026 0.3026 0.4757 0.093 Uiso 1 1 calc R . .
C34 C 0.2850(7) 0.4264(4) 0.3862(4) 0.066(2) Uani 1 1 d . . .
H34A H 0.3813 0.4496 0.4137 0.098 Uiso 1 1 calc R . .
H34B H 0.2353 0.4167 0.4231 0.098 Uiso 1 1 calc R . .
H34C H 0.2609 0.4667 0.3557 0.098 Uiso 1 1 calc R . .
C35 C 0.4172(7) 0.1977(4) 0.2937(4) 0.068(2) Uani 1 1 d . . .
H35A H 0.5026 0.2459 0.3111 0.102 Uiso 1 1 calc R . .
H35B H 0.3962 0.1756 0.2393 0.102 Uiso 1 1 calc R . .
H35C H 0.4240 0.1530 0.3231 0.102 Uiso 1 1 calc R . .
C36 C 0.1238(6) 0.2121(4) 0.1305(3) 0.0435(16) Uani 1 1 d . . .
C37 C 0.1542(7) 0.2168(4) 0.0547(4) 0.0463(16) Uani 1 1 d . . .
C38 C 0.0577(8) 0.2143(5) -0.0125(4) 0.078(2) Uani 1 1 d . . .
H38A H -0.0285 0.2107 -0.0111 0.094 Uiso 1 1 calc R . .
C39 C 0.0850(12) 0.2170(7) -0.0820(6) 0.105(3) Uani 1 1 d . . .
H39A H 0.0173 0.2145 -0.1271 0.126 Uiso 1 1 calc R . .
C40 C 0.2084(14) 0.2233(6) -0.0850(6) 0.103(3) Uani 1 1 d . . .
H40A H 0.2270 0.2259 -0.1322 0.124 Uiso 1 1 calc R . .
C41 C 0.3071(11) 0.2259(6) -0.0194(7) 0.098(3) Uani 1 1 d . . .
H41A H 0.3928 0.2299 -0.0220 0.118 Uiso 1 1 calc R . .
C42 C 0.2816(8) 0.2227(5) 0.0506(5) 0.073(2) Uani 1 1 d . . .
H42A H 0.3497 0.2244 0.0953 0.087 Uiso 1 1 calc R . .
C43 C 0.1770(7) 0.3672(4) 0.1491(4) 0.0607(19) Uani 1 1 d . . .
H43A H 0.2014 0.3594 0.1026 0.091 Uiso 1 1 calc R . .
H43B H 0.2560 0.4052 0.1904 0.091 Uiso 1 1 calc R . .
H43C H 0.1075 0.3920 0.1393 0.091 Uiso 1 1 calc R . .
C44 C 0.0715(8) 0.0579(4) 0.1044(4) 0.067(2) Uani 1 1 d . . .
H44A H 0.0718 0.0706 0.0537 0.101 Uiso 1 1 calc R . .
H44B H -0.0162 0.0166 0.1008 0.101 Uiso 1 1 calc R . .
H44C H 0.1408 0.0344 0.1241 0.101 Uiso 1 1 calc R . .
C45 C -0.1761(6) 0.0983(4) 0.2009(4) 0.0457(16) Uani 1 1 d . . .
C46 C -0.3225(7) 0.0425(4) 0.1633(4) 0.0525(18) Uani 1 1 d . . .
C47 C -0.4195(8) 0.0555(5) 0.1931(5) 0.082(3) Uani 1 1 d . . .
H47A H -0.3938 0.0985 0.2365 0.098 Uiso 1 1 calc R . .
C48 C -0.5564(9) 0.0039(7) 0.1576(6) 0.101(3) Uani 1 1 d . . .
H48A H -0.6230 0.0147 0.1754 0.121 Uiso 1 1 calc R . .
C49 C -0.5932(10) -0.0620(6) 0.0975(6) 0.100(3) Uani 1 1 d . . .
H49A H -0.6841 -0.0988 0.0764 0.121 Uiso 1 1 calc R . .
C50 C -0.4977(10) -0.0744(5) 0.0681(6) 0.093(3) Uani 1 1 d . . .
H50A H -0.5238 -0.1177 0.0249 0.112 Uiso 1 1 calc R . .
C51 C -0.3613(8) -0.0228(5) 0.1020(5) 0.070(2) Uani 1 1 d . . .
H51A H -0.2958 -0.0330 0.0827 0.084 Uiso 1 1 calc R . .
C52 C -0.2152(8) 0.2073(4) 0.1319(4) 0.068(2) Uani 1 1 d . . .
H52A H -0.2968 0.1584 0.1047 0.102 Uiso 1 1 calc R . .
H52B H -0.1675 0.2289 0.0960 0.102 Uiso 1 1 calc R . .
H52C H -0.2389 0.2520 0.1546 0.102 Uiso 1 1 calc R . .
C53 C -0.1408(7) -0.0182(4) 0.2666(4) 0.068(2) Uani 1 1 d . . .
H53A H -0.2384 -0.0430 0.2444 0.102 Uiso 1 1 calc R . .
H53B H -0.1162 -0.0084 0.3225 0.102 Uiso 1 1 calc R . .
H53C H -0.1014 -0.0572 0.2495 0.102 Uiso 1 1 calc R . .
C54 C 0.0562(6) 0.2005(4) 0.4123(4) 0.0445(16) Uani 1 1 d . . .
C55 C 0.0498(7) 0.2055(4) 0.4929(4) 0.0500(17) Uani 1 1 d . . .
C56 C 0.1220(8) 0.2795(5) 0.5476(4) 0.073(2) Uani 1 1 d . . .
H56A H 0.1769 0.3281 0.5341 0.087 Uiso 1 1 calc R . .
C57 C 0.1146(10) 0.2830(7) 0.6226(5) 0.095(3) Uani 1 1 d . . .
H57A H 0.1666 0.3337 0.6593 0.114 Uiso 1 1 calc R . .
C58 C 0.0337(10) 0.2147(7) 0.6441(5) 0.088(3) Uani 1 1 d . . .
H58A H 0.0289 0.2180 0.6947 0.106 Uiso 1 1 calc R . .
C59 C -0.0403(10) 0.1412(6) 0.5903(5) 0.088(3) Uani 1 1 d . . .
H59A H -0.0983 0.0938 0.6035 0.105 Uiso 1 1 calc R . .
C60 C -0.0301(8) 0.1363(5) 0.5158(5) 0.074(2) Uani 1 1 d . . .
H60A H -0.0788 0.0845 0.4802 0.089 Uiso 1 1 calc R . .
C61 C -0.0899(8) 0.2819(5) 0.3868(4) 0.070(2) Uani 1 1 d . . .
H61A H -0.1037 0.2631 0.4337 0.106 Uiso 1 1 calc R . .
H61B H -0.1757 0.2611 0.3457 0.106 Uiso 1 1 calc R . .
H61C H -0.0525 0.3440 0.3958 0.106 Uiso 1 1 calc R . .
C62 C 0.2002(7) 0.1173(5) 0.4439(4) 0.064(2) Uani 1 1 d . . .
H62A H 0.1904 0.1309 0.4940 0.097 Uiso 1 1 calc R . .
H62B H 0.2944 0.1432 0.4469 0.097 Uiso 1 1 calc R . .
H62C H 0.1702 0.0556 0.4286 0.097 Uiso 1 1 calc R . .
Fe1 Fe -0.26534(10) 0.46805(7) 0.10128(6) 0.0554(3) Uani 1 1 d . . .
Fe2 Fe 0.37165(11) -0.30474(7) 0.25517(7) 0.0653(3) Uani 1 1 d . . .
Ru1 Ru 0.06292(6) 0.27215(3) 0.26599(3) 0.04512(17) Uani 1 1 d . . .
Ru2 Ru 0.10707(6) 0.13698(3) 0.27317(3) 0.04473(17) Uani 1 1 d . . .
C63 C 0.4664(10) -0.0470(7) 0.4559(6) 0.100 Uiso 0.934(8) 1 d P . .
C64 C 0.5567(10) 0.0245(7) 0.4175(6) 0.100 Uiso 0.934(8) 1 d P . .
C65 C 0.4013(10) -0.1011(7) 0.5186(6) 0.100 Uiso 0.934(8) 1 d P . .
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
N1 C27 1.329(7) . ?
N1 C34 1.470(7) . ?
N1 Ru1 1.988(5) . ?
N2 C27 1.344(7) . ?
N2 C35 1.465(7) . ?
N2 Ru2 2.102(5) . ?
N3 C36 1.346(7) . ?
N3 C43 1.454(7) . ?
N3 Ru1 2.002(5) . ?
N4 C36 1.335(7) . ?
N4 C44 1.476(7) . ?
N4 Ru2 2.067(5) . ?
N5 C45 1.334(7) . ?
N5 C52 1.458(7) . ?
N5 Ru1 2.119(5) . ?
N6 C45 1.340(7) . ?
N6 C53 1.461(8) . ?
N6 Ru2 1.980(5) . ?
N7 C54 1.344(7) . ?
N7 C61 1.467(7) . ?
N7 Ru1 2.070(5) . ?
N8 C54 1.346(7) . ?
N8 C62 1.463(7) . ?
N8 Ru2 2.008(5) . ?
C1 C2 1.206(8) . ?
C1 Ru1 1.977(6) . ?
C2 C3 1.438(9) . ?
C3 C7 1.435(9) . ?
C3 C4 1.449(10) . ?
C3 Fe1 2.077(7) . ?
C4 C5 1.419(10) . ?
C4 Fe1 2.036(7) . ?
C5 C6 1.392(11) . ?
C5 Fe1 2.013(8) . ?
C6 C7 1.412(9) . ?
C6 Fe1 2.025(7) . ?
C7 Fe1 2.050(7) . ?
C8 C9 1.399(11) . ?
C8 C12 1.404(11) . ?
C8 Fe1 2.019(8) . ?
C9 C10 1.408(11) . ?
C9 Fe1 2.038(8) . ?
C10 C11 1.407(11) . ?
C10 Fe1 2.052(8) . ?
C11 C12 1.402(11) . ?
C11 Fe1 2.033(8) . ?
C12 Fe1 2.015(8) . ?
C13 C14 1.194(8) . ?
C13 Ru2 1.977(6) . ?
C14 C15 1.372(9) . ?
C15 C16 1.191(8) . ?
C16 C17 1.428(8) . ?
C17 C21 1.409(9) . ?
C17 C18 1.432(9) . ?
C17 Fe2 2.042(6) . ?
C18 C19 1.409(10) . ?
C18 Fe2 2.022(8) . ?
C19 C20 1.399(11) . ?
C19 Fe2 2.015(8) . ?
C20 C21 1.401(10) . ?
C20 Fe2 2.018(8) . ?
C21 Fe2 2.024(7) . ?
C22 C26 1.30(2) . ?
C22 C23 1.310(18) . ?
C22 Fe2 2.006(13) . ?
C23 C24 1.368(19) . ?
C23 Fe2 1.987(12) . ?
C24 C25 1.41(2) . ?
C24 Fe2 2.002(10) . ?
C25 C26 1.36(3) . ?
C25 Fe2 1.973(12) . ?
C26 Fe2 1.982(14) . ?
C27 C28 1.498(9) . ?
C28 C33 1.370(9) . ?
C28 C29 1.381(10) . ?
C29 C30 1.386(12) . ?
C30 C31 1.334(14) . ?
C31 C32 1.357(14) . ?
C32 C33 1.384(12) . ?
C36 C37 1.499(8) . ?
C37 C38 1.365(9) . ?
C37 C42 1.385(9) . ?
C38 C39 1.369(11) . ?
C39 C40 1.333(13) . ?
C40 C41 1.358(13) . ?
C41 C42 1.370(11) . ?
C45 C46 1.489(9) . ?
C46 C51 1.356(9) . ?
C46 C47 1.377(9) . ?
C47 C48 1.391(11) . ?
C48 C49 1.352(12) . ?
C49 C50 1.355(12) . ?
C50 C51 1.383(11) . ?
C54 C55 1.476(8) . ?
C55 C56 1.364(9) . ?
C55 C60 1.369(9) . ?
C56 C57 1.380(10) . ?
C57 C58 1.351(12) . ?
C58 C59 1.353(11) . ?
C59 C60 1.380(10) . ?
Ru1 Ru2 2.4538(7) . ?
C63 C64 1.613(14) . ?
C63 C65 1.669(14) . ?
C63 C63 1.936(19) 2_656 ?
C64 C65 1.505(13) 2_656 ?
C65 C64 1.505(13) 2_656 ?
