#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178749 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100371.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_4100371
loop_
_publ_author_name
'Ren, Tong'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C60 H62 Fe2 N8 Ru2'
_chemical_formula_weight         1209.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.400(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.363(2)
_cell_length_b                   19.4145(19)
_cell_length_c                   13.8696(13)
_cell_measurement_temperature    300(2)
_cell_volume                     5466.9(9)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.469
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ru1 Ru 0.20840(4) 0.45402(3) 0.75982(5) 0.0445(2) Uani 1 1 d . . .
Ru2 Ru 0.27480(3) 0.55862(3) 0.76218(5) 0.04248(19) Uani 1 1 d . . .
Fe1 Fe 0.13540(7) 0.16438(6) 0.78565(9) 0.0530(3) Uani 1 1 d . . .
Fe2 Fe 0.41000(7) 0.83653(6) 0.76262(11) 0.0618(4) Uani 1 1 d . . .
N1 N 0.2773(4) 0.4169(3) 0.8605(5) 0.0479(17) Uani 1 1 d . . .
N2 N 0.3165(3) 0.5274(3) 0.8906(4) 0.0408(15) Uani 1 1 d . . .
N3 N 0.1656(4) 0.5065(3) 0.8723(5) 0.0481(17) Uani 1 1 d . . .
N4 N 0.2082(4) 0.6114(3) 0.8312(5) 0.0483(17) Uani 1 1 d . . .
N5 N 0.1454(3) 0.5026(3) 0.6610(5) 0.0430(15) Uani 1 1 d . . .
N6 N 0.2258(3) 0.5809(4) 0.6313(5) 0.0481(17) Uani 1 1 d . . .
N7 N 0.2542(3) 0.4135(3) 0.6519(4) 0.0425(16) Uani 1 1 d . . .
N8 N 0.3371(3) 0.4907(3) 0.6919(4) 0.0416(15) Uani 1 1 d . . .
C1 C 0.1485(4) 0.3756(4) 0.7789(6) 0.049(2) Uani 1 1 d . . .
C2 C 0.1205(4) 0.3229(4) 0.7926(7) 0.050(2) Uani 1 1 d . . .
C3 C 0.3391(5) 0.6332(4) 0.7453(6) 0.054(2) Uani 1 1 d . . .
C4 C 0.3758(5) 0.6802(5) 0.7343(7) 0.057(2) Uani 1 1 d . . .
C11 C 0.3167(4) 0.4598(4) 0.9145(5) 0.0407(18) Uani 1 1 d . . .
C12 C 0.3591(4) 0.4346(4) 1.0012(6) 0.0452(19) Uani 1 1 d . . .
C13 C 0.3314(5) 0.4170(5) 1.0843(7) 0.063(3) Uani 1 1 d . . .
H13A H 0.2860 0.4198 1.0872 0.076 Uiso 1 1 calc R . .
C14 C 0.3707(6) 0.3953(6) 1.1639(8) 0.077(3) Uani 1 1 d . . .
H14A H 0.3514 0.3819 1.2196 0.092 Uiso 1 1 calc R . .
C15 C 0.4363(5) 0.3932(5) 1.1618(7) 0.066(3) Uani 1 1 d . . .
H15A H 0.4627 0.3796 1.2161 0.079 Uiso 1 1 calc R . .
C16 C 0.4637(5) 0.4111(6) 1.0798(8) 0.075(3) Uani 1 1 d . . .
H16A H 0.5092 0.4093 1.0780 0.090 Uiso 1 1 calc R . .
C17 C 0.4257(5) 0.4320(6) 0.9990(7) 0.067(3) Uani 1 1 d . . .
H17A H 0.4454 0.4442 0.9431 0.080 Uiso 1 1 calc R . .
C18 C 0.2888(5) 0.3424(4) 0.8738(7) 0.063(3) Uani 1 1 d . . .
H18A H 0.3232 0.3352 0.9241 0.094 Uiso 1 1 calc R . .
H18B H 0.3016 0.3227 0.8146 0.094 Uiso 1 1 calc R . .
H18C H 0.2491 0.3207 0.8915 0.094 Uiso 1 1 calc R . .
C19 C 0.3455(4) 0.5780(5) 0.9611(6) 0.056(2) Uani 1 1 d . . .
H19A H 0.3633 0.5544 1.0180 0.084 Uiso 1 1 calc R . .
H19B H 0.3120 0.6096 0.9782 0.084 Uiso 1 1 calc R . .
H19C H 0.3799 0.6029 0.9329 0.084 Uiso 1 1 calc R . .
C21 C 0.1685(4) 0.5745(4) 0.8819(6) 0.0437(19) Uani 1 1 d . . .
C22 C 0.1282(5) 0.6101(4) 0.9545(7) 0.053(2) Uani 1 1 d . . .
C23 C 0.1569(6) 0.6371(6) 1.0358(7) 0.076(3) Uani 1 1 d . . .
H23A H 0.2025 0.6358 1.0463 0.091 Uiso 1 1 calc R . .
C24 C 0.1197(9) 0.6675(7) 1.1057(9) 0.106(5) Uani 1 1 d . . .
H24A H 0.1403 0.6853 1.1625 0.127 Uiso 1 1 calc R . .
C25 C 0.0529(9) 0.6703(7) 1.0891(12) 0.107(5) Uani 1 1 d . . .
H25A H 0.0277 0.6907 1.1344 0.128 Uiso 1 1 calc R . .
C26 C 0.0233(6) 0.6438(7) 1.0075(12) 0.101(5) Uani 1 1 d . . .
H26A H -0.0223 0.6451 0.9971 0.122 Uiso 1 1 calc R . .
C27 C 0.0610(5) 0.6141(6) 0.9383(8) 0.077(3) Uani 1 1 d . . .
H27A H 0.0404 0.5971 0.8810 0.093 Uiso 1 1 calc R . .
C28 C 0.1332(6) 0.4678(5) 0.9451(7) 0.075(3) Uani 1 1 d . . .
H28A H 0.1167 0.4992 0.9910 0.113 Uiso 1 1 calc R . .
H28B H 0.1643 0.4370 0.9779 0.113 Uiso 1 1 calc R . .
H28C H 0.0973 0.4419 0.9144 0.113 Uiso 1 1 calc R . .
C29 C 0.2007(5) 0.6866(4) 0.8225(8) 0.073(3) Uani 1 1 d . . .
H29A H 0.1663 0.7017 0.8612 0.110 Uiso 1 1 calc R . .
H29B H 0.1895 0.6986 0.7561 0.110 Uiso 1 1 calc R . .
H29C H 0.2413 0.7086 0.8447 0.110 Uiso 1 1 calc R . .
C31 C 0.1669(4) 0.5538(4) 0.6084(6) 0.0434(19) Uani 1 1 d . . .
C32 C 0.1256(4) 0.5805(4) 0.5209(6) 0.049(2) Uani 1 1 d . . .
C33 C 0.0968(6) 0.6428(5) 0.5230(7) 0.071(3) Uani 1 1 d . . .
H33A H 0.1010 0.6694 0.5790 0.085 Uiso 1 1 calc R . .
C34 C 0.0612(6) 0.6670(6) 0.4421(9) 0.083(3) Uani 1 1 d . . .
H34A H 0.0407 0.7097 0.4448 0.100 Uiso 1 1 calc R . .
C35 C 0.0841(6) 0.5672(6) 0.3567(7) 0.085(4) Uani 1 1 d . . .
H35A H 0.0802 0.5414 0.3001 0.102 Uiso 1 1 calc R . .
C36 C 0.0548(6) 0.6311(6) 0.3593(8) 0.076(3) Uani 1 1 d . . .
H36A H 0.0311 0.6488 0.3050 0.092 Uiso 1 1 calc R . .
C37 C 0.1192(6) 0.5416(5) 0.4377(7) 0.071(3) Uani 1 1 d . . .
H37A H 0.1384 0.4982 0.4362 0.085 Uiso 1 1 calc R . .
C38 C 0.0754(4) 0.4831(5) 0.6480(7) 0.061(2) Uani 1 1 d . . .
H38A H 0.0536 0.5112 0.5984 0.091 Uiso 1 1 calc R . .
H38B H 0.0553 0.4900 0.7076 0.091 Uiso 1 1 calc R . .
H38C H 0.0718 0.4356 0.6296 0.091 Uiso 1 1 calc R . .
C39 C 0.2550(5) 0.6246(6) 0.5590(8) 0.086(4) Uani 1 1 d . . .
H39A H 0.2247 0.6288 0.5027 0.129 Uiso 1 1 calc R . .
H39B H 0.2952 0.6041 0.5411 0.129 Uiso 1 1 calc R . .
H39C H 0.2641 0.6695 0.5860 0.129 Uiso 1 1 calc R . .
C41 C 0.3158(4) 0.4362(4) 0.6428(6) 0.0453(19) Uani 1 1 d . . .
C42 C 0.3567(4) 0.4001(4) 0.5734(6) 0.049(2) Uani 1 1 d . . .
C43 C 0.3722(5) 0.3301(4) 0.5848(7) 0.059(2) Uani 1 1 d . . .
H43A H 0.3574 0.3057 0.6366 0.071 Uiso 1 1 calc R . .
C44 C 0.4095(6) 0.2972(5) 0.5193(8) 0.078(3) Uani 1 1 d . . .
H44A H 0.4192 0.2507 0.5273 0.094 Uiso 1 1 calc R . .
C45 C 0.4320(6) 0.3314(7) 0.4447(9) 0.092(4) Uani 1 1 d . . .
H45A H 0.4574 0.3087 0.4017 0.110 Uiso 1 1 calc R . .
C46 C 0.4176(6) 0.3992(6) 0.4317(7) 0.079(3) Uani 1 1 d . . .
H46A H 0.4334 0.4229 0.3801 0.094 Uiso 1 1 calc R . .
C47 C 0.3792(5) 0.4332(5) 0.4955(7) 0.065(3) Uani 1 1 d . . .
H47A H 0.3686 0.4793 0.4849 0.078 Uiso 1 1 calc R . .
C48 C 0.2201(5) 0.3693(4) 0.5794(6) 0.057(2) Uani 1 1 d . . .
H48A H 0.2503 0.3550 0.5334 0.085 Uiso 1 1 calc R . .
H48B H 0.1843 0.3942 0.5466 0.085 Uiso 1 1 calc R . .
H48C H 0.2033 0.3295 0.6104 0.085 Uiso 1 1 calc R . .
C49 C 0.4089(4) 0.5042(5) 0.7005(7) 0.058(2) Uani 1 1 d . . .
H49A H 0.4310 0.4699 0.6651 0.086 Uiso 1 1 calc R . .
H49B H 0.4250 0.5025 0.7674 0.086 Uiso 1 1 calc R . .
H49C H 0.4174 0.5490 0.6747 0.086 Uiso 1 1 calc R . .
C51 C 0.0932(4) 0.2567(4) 0.8139(6) 0.0464(19) Uani 1 1 d . . .
C52 C 0.1084(5) 0.2193(4) 0.9007(6) 0.052(2) Uani 1 1 d . . .
H52A H 0.1383 0.2348 0.9552 0.063 Uiso 1 1 calc R . .
C53 C 0.0742(5) 0.1568(5) 0.8963(7) 0.063(3) Uani 1 1 d . . .
H53A H 0.0758 0.1212 0.9465 0.075 Uiso 1 1 calc R . .
C54 C 0.0377(5) 0.1541(5) 0.8062(8) 0.071(3) Uani 1 1 d . . .
H54A H 0.0093 0.1159 0.7826 0.085 Uiso 1 1 calc R . .
C55 C 0.0487(5) 0.2154(4) 0.7552(7) 0.059(2) Uani 1 1 d . . .
H55A H 0.0292 0.2273 0.6906 0.070 Uiso 1 1 calc R . .
C56 C 0.2071(7) 0.0899(7) 0.7941(11) 0.103(5) Uani 1 1 d . . .
H56A H 0.2127 0.0541 0.8440 0.123 Uiso 1 1 calc R . .
C57 C 0.1681(8) 0.0843(7) 0.7070(12) 0.107(5) Uani 1 1 d . . .
H57A H 0.1424 0.0440 0.6844 0.129 Uiso 1 1 calc R . .
C58 C 0.1732(7) 0.1479(7) 0.6567(9) 0.089(4) Uani 1 1 d . . .
H58A H 0.1522 0.1592 0.5927 0.107 Uiso 1 1 calc R . .
C59 C 0.2155(6) 0.1899(6) 0.7143(9) 0.079(3) Uani 1 1 d . . .
H59A H 0.2285 0.2368 0.6981 0.095 Uiso 1 1 calc R . .
C60 C 0.2357(6) 0.1550(6) 0.7992(9) 0.080(3) Uani 1 1 d . . .
H60A H 0.2653 0.1729 0.8525 0.097 Uiso 1 1 calc R . .
C61 C 0.4165(4) 0.7379(4) 0.7132(6) 0.049(2) Uani 1 1 d . . .
C62 C 0.4755(5) 0.7589(4) 0.7627(7) 0.060(2) Uani 1 1 d . . .
H62A H 0.4968 0.7366 0.8203 0.072 Uiso 1 1 calc R . .
C63 C 0.4995(5) 0.8173(5) 0.7155(8) 0.067(3) Uani 1 1 d . . .
H63A H 0.5402 0.8423 0.7348 0.080 Uiso 1 1 calc R . .
C64 C 0.4554(6) 0.8329(5) 0.6370(8) 0.081(3) Uani 1 1 d . . .
H64A H 0.4594 0.8712 0.5918 0.097 Uiso 1 1 calc R . .
C65 C 0.4033(5) 0.7851(5) 0.6352(7) 0.067(3) Uani 1 1 d . . .
H65A H 0.3649 0.7841 0.5882 0.080 Uiso 1 1 calc R . .
C66 C 0.3256(12) 0.8905(18) 0.774(2) 0.224(18) Uani 1 1 d . . .
H66A H 0.2876 0.8962 0.7269 0.269 Uiso 1 1 calc R . .
C67 C 0.3807(14) 0.9321(7) 0.7914(16) 0.152(8) Uani 1 1 d . . .
H67A H 0.3904 0.9729 0.7534 0.183 Uiso 1 1 calc R . .
C68 C 0.3371(11) 0.8417(10) 0.846(2) 0.153(10) Uani 1 1 d . . .
H68A H 0.3072 0.8031 0.8550 0.184 Uiso 1 1 calc R . .
C69 C 0.4203(8) 0.9077(9) 0.8686(14) 0.117(5) Uani 1 1 d . . .
H69A H 0.4618 0.9282 0.8951 0.141 Uiso 1 1 calc R . .
C70 C 0.3917(10) 0.8530(8) 0.9020(12) 0.118(5) Uani 1 1 d . . .
H70A H 0.4079 0.8252 0.9578 0.142 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
Ru1 C1 1.981(8) . ?
Ru1 N7 1.986(6) . ?
Ru1 N1 2.034(7) . ?
Ru1 N5 2.035(6) . ?
Ru1 N3 2.107(7) . ?
Ru1 Ru2 2.4386(9) . ?
Ru2 C3 1.977(9) . ?
Ru2 N4 2.001(7) . ?
Ru2 N2 2.007(6) . ?
Ru2 N6 2.050(7) . ?
Ru2 N8 2.118(6) . ?
Fe1 C58 2.026(11) . ?
Fe1 C52 2.030(8) . ?
Fe1 C59 2.033(10) . ?
Fe1 C51 2.038(8) . ?
Fe1 C55 2.039(9) . ?
Fe1 C57 2.040(12) . ?
Fe1 C54 2.042(10) . ?
Fe1 C60 2.045(11) . ?
Fe1 C56 2.053(12) . ?
Fe1 C53 2.056(10) . ?
Fe2 C68 1.949(17) . ?
Fe2 C67 1.998(13) . ?
Fe2 C62 2.013(9) . ?
Fe2 C69 2.017(13) . ?
Fe2 C63 2.017(10) . ?
Fe2 C70 2.023(15) . ?
Fe2 C65 2.025(10) . ?
Fe2 C66 2.029(17) . ?
Fe2 C64 2.036(11) . ?
Fe2 C61 2.042(8) . ?
N1 C11 1.343(10) . ?
N1 C18 1.475(10) . ?
N2 C11 1.353(10) . ?
N2 C19 1.477(10) . ?
N3 C21 1.326(10) . ?
N3 C28 1.457(11) . ?
N4 C21 1.323(10) . ?
N4 C29 1.472(10) . ?
N5 C31 1.328(9) . ?
N5 C38 1.472(10) . ?
N6 C31 1.324(10) . ?
N6 C39 1.474(11) . ?
N7 C41 1.344(10) . ?
N7 C48 1.457(10) . ?
N8 C41 1.314(10) . ?
N8 C49 1.482(10) . ?
C1 C2 1.193(11) . ?
C2 C51 1.440(11) . ?
C3 C4 1.197(12) . ?
C4 C61 1.438(12) . ?
C11 C12 1.508(11) . ?
C12 C17 1.362(12) . ?
C12 C13 1.363(12) . ?
C13 C14 1.380(13) . ?
C14 C15 1.339(14) . ?
C15 C16 1.350(14) . ?
C16 C17 1.373(13) . ?
C21 C22 1.515(12) . ?
C22 C23 1.336(13) . ?
C22 C27 1.373(13) . ?
C23 C24 1.405(15) . ?
C24 C25 1.36(2) . ?
C25 C26 1.343(19) . ?
C26 C27 1.398(16) . ?
C31 C32 1.513(11) . ?
C32 C33 1.347(12) . ?
C32 C37 1.377(12) . ?
C33 C34 1.370(14) . ?
C34 C36 1.341(15) . ?
C35 C37 1.377(14) . ?
C35 C36 1.377(15) . ?
C41 C42 1.495(11) . ?
C42 C47 1.365(12) . ?
C42 C43 1.400(11) . ?
C43 C44 1.385(14) . ?
C44 C45 1.339(16) . ?
C45 C46 1.357(16) . ?
C46 C47 1.392(13) . ?
C51 C52 1.419(11) . ?
C51 C55 1.420(12) . ?
C52 C53 1.399(12) . ?
C53 C54 1.405(14) . ?
C54 C55 1.411(12) . ?
C56 C60 1.392(18) . ?
C56 C57 1.399(19) . ?
C57 C58 1.425(17) . ?
C58 C59 1.394(17) . ?
C59 C60 1.393(15) . ?
C61 C62 1.397(12) . ?
C61 C65 1.427(12) . ?
C62 C63 1.415(12) . ?
C63 C64 1.390(15) . ?
C64 C65 1.409(14) . ?
C66 C68 1.38(3) . ?
C66 C67 1.39(3) . ?
C67 C69 1.37(2) . ?
C68 C70 1.33(3) . ?
C69 C70 1.31(2) . ?
