Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

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#  experimental, refinement, atomic coordinates, 
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data_[(Ru2(O2C(3,5)C8F6H3)2(CO)5)2(C60)]
_database_code_depnum_ccdc_archive 'CCDC 639315'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
mu2-(eta2-buckministerfullerene)-bis((bis-(3,5-bis(trifluoromethyl)benzoato-
O,O')-penta(carbonyl)-diruthenium(I,I))
;
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
;
[(Ru2 (O2C C6H3 (CF3)2)2 (CO)5)2 (C60)]
;
_chemical_formula_sum            'C106 H12 F24 O18 Ru4'
_chemical_formula_weight         2433.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.028(2)
_cell_length_b                   12.776(2)
_cell_length_c                   12.910(2)
_cell_angle_alpha                92.547(4)
_cell_angle_beta                 93.241(4)
_cell_angle_gamma                100.246(4)
_cell_volume                     1946.1(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    653
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      19.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_T_max  0.9910

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'none (area detector data)'
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13949
_diffrn_reflns_av_R_equivalents  0.2770
_diffrn_reflns_av_sigmaI/netI    0.5102
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6790
_reflns_number_gt                1898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         6790
_refine_ls_number_parameters     445
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.3325
_refine_ls_R_factor_gt           0.1316
_refine_ls_wR_factor_ref         0.3107
_refine_ls_wR_factor_gt          0.2050
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.80530(18) 0.72285(17) 0.35691(16) 0.0265(6) Uani 1 1 d . . .
O1 O 0.8924(13) 0.8503(12) 0.2809(12) 0.032(5) Uani 1 1 d . . .
O2 O 0.6969(15) 0.6856(12) 0.2215(12) 0.035(5) Uani 1 1 d . . .
C5 C 0.731(2) 0.605(2) 0.4223(18) 0.023(6) Uiso 1 1 d . . .
O5 O 0.6944(16) 0.5308(15) 0.4643(14) 0.056(6) Uani 1 1 d . . .
C6 C 0.901(2) 0.753(2) 0.4727(19) 0.028(7) Uiso 1 1 d . . .
O6 O 0.9669(16) 0.7736(17) 0.5435(16) 0.073(7) Uani 1 1 d . . .
Ru2 Ru 0.93980(18) 0.61787(17) 0.24981(18) 0.0317(7) Uani 1 1 d . . .
O3 O 1.0210(13) 0.7716(13) 0.2130(12) 0.036(5) Uani 1 1 d . . .
O4 O 0.8267(13) 0.6348(13) 0.1215(11) 0.031(4) Uani 1 1 d . . .
C7 C 0.854(2) 0.491(2) 0.277(2) 0.038(8) Uiso 1 1 d . . .
O7 O 0.7995(18) 0.4106(15) 0.2912(17) 0.068(7) Uani 1 1 d . . .
C8 C 1.033(2) 0.6026(18) 0.3580(18) 0.022(6) Uiso 1 1 d . . .
O8 O 1.0858(15) 0.5879(15) 0.4366(15) 0.054(6) Uani 1 1 d . . .
C9 C 1.030(2) 0.5614(19) 0.1486(18) 0.029(6) Uiso 1 1 d . . .
O9 O 1.087(2) 0.5224(17) 0.0901(17) 0.089(9) Uani 1 1 d . . .
C1 C 0.976(2) 0.851(2) 0.2292(19) 0.029(6) Uiso 1 1 d . . .
C3 C 1.029(2) 0.9495(19) 0.1795(18) 0.029(6) Uiso 1 1 d . . .
C10 C 1.114(2) 0.949(2) 0.1093(19) 0.041(8) Uiso 1 1 d . . .
H10 H 1.1418 0.8858 0.0947 0.050 Uiso 1 1 calc R . .
C11 C 1.1576(19) 1.0429(19) 0.0599(17) 0.023(6) Uiso 1 1 d . . .
C12 C 1.117(2) 1.134(2) 0.0814(18) 0.028(7) Uiso 1 1 d . A .
H12 H 1.1477 1.1982 0.0507 0.033 Uiso 1 1 calc R . .
C13 C 1.029(2) 1.132(2) 0.150(2) 0.049(9) Uiso 1 1 d . . .
C14 C 0.990(2) 1.0450(19) 0.2015(18) 0.028(6) Uiso 1 1 d . A .
H14 H 0.9363 1.0482 0.2523 0.034 Uiso 1 1 calc R . .
C15 C 1.245(2) 1.043(2) -0.012(2) 0.038(7) Uiso 1 1 d . . .
F1 F 1.2461(14) 1.1073(13) -0.0854(13) 0.067(5) Uani 1 1 d . . .
F2 F 1.2530(16) 0.9493(14) -0.0518(15) 0.089(7) Uani 1 1 d . . .
F3 F 1.3486(14) 1.0782(15) 0.0408(13) 0.080(6) Uani 1 1 d . . .
C16 C 0.985(3) 1.238(3) 0.168(3) 0.061(10) Uiso 1 1 d . A 1
F4 F 0.874(4) 1.213(3) 0.204(3) 0.046(13) Uiso 0.40 1 d P A 1
F5 F 0.981(4) 1.289(3) 0.091(3) 0.033(11) Uiso 0.40 1 d P A 1
F6 F 1.071(5) 1.308(4) 0.252(4) 0.09(2) Uiso 0.40 1 d P A 1
F4X F 0.914(2) 1.231(2) 0.241(2) 0.032(7) Uiso 0.60 1 d P A 2
F5X F 0.934(3) 1.264(3) 0.074(3) 0.072(12) Uiso 0.60 1 d P A 2
F6X F 1.058(3) 1.313(2) 0.200(3) 0.052(9) Uiso 0.60 1 d P A 2
C2 C 0.730(2) 0.6565(18) 0.1372(18) 0.021(6) Uiso 1 1 d . . .
C4 C 0.649(2) 0.6420(19) 0.0413(18) 0.030(6) Uiso 1 1 d . . .
C17 C 0.6766(19) 0.6019(17) -0.0554(17) 0.021(6) Uiso 1 1 d . B .
H17 H 0.7495 0.5844 -0.0624 0.026 Uiso 1 1 calc R . .
C18 C 0.600(2) 0.588(2) -0.139(2) 0.032(7) Uiso 1 1 d . . .
C19 C 0.493(2) 0.616(2) -0.127(2) 0.049(8) Uiso 1 1 d . B .
H19 H 0.4378 0.6052 -0.1838 0.059 Uiso 1 1 calc R . .
C20 C 0.468(2) 0.659(2) -0.032(2) 0.036(7) Uiso 1 1 d . . .
C21 C 0.546(2) 0.6744(19) 0.052(2) 0.033(7) Uiso 1 1 d . B .
H21 H 0.5292 0.7067 0.1161 0.039 Uiso 1 1 calc R . .
C22 C 0.632(3) 0.547(2) -0.242(2) 0.041(8) Uiso 1 1 d . B 1
F7 F 0.543(2) 0.523(2) -0.3120(19) 0.047(8) Uiso 0.70 1 d P B 1
F8 F 0.664(2) 0.453(2) -0.228(2) 0.060(8) Uiso 0.70 1 d P B 1
F9 F 0.712(3) 0.603(3) -0.280(3) 0.076(12) Uiso 0.70 1 d P B 1
F7X F 0.551(6) 0.482(5) -0.280(5) 0.07(2) Uiso 0.30 1 d P B 2
F8X F 0.723(6) 0.486(6) -0.225(5) 0.08(2) Uiso 0.30 1 d P B 2
F9X F 0.683(5) 0.624(4) -0.300(4) 0.023(14) Uiso 0.30 1 d P B 2
C23 C 0.356(2) 0.695(2) -0.033(2) 0.038(7) Uiso 1 1 d . B 1
F10 F 0.2707(18) 0.6081(18) -0.0417(18) 0.043(6) Uiso 0.70 1 d P B 1
F11 F 0.3320(18) 0.7533(19) -0.1102(18) 0.045(6) Uiso 0.70 1 d P B 1
F12 F 0.344(2) 0.745(2) 0.059(2) 0.059(8) Uiso 0.70 1 d P B 1
F10X F 0.289(8) 0.639(8) -0.099(7) 0.14(4) Uiso 0.30 1 d P B 2
F11X F 0.347(6) 0.783(6) -0.051(6) 0.09(2) Uiso 0.30 1 d P B 2
F12X F 0.312(4) 0.692(4) 0.065(3) 0.021(12) Uiso 0.30 1 d P B 2
C26 C 0.5282(19) 1.0635(18) 0.2419(17) 0.043(8) Uiso 1 1 d D C 1
C27 C 0.6416(15) 1.098(2) 0.2843(19) 0.045(8) Uiso 1 1 d D C 1
C28 C 0.702(2) 1.0158(18) 0.3132(18) 0.064(10) Uiso 1 1 d D C 1
C29 C 0.653(2) 0.9065(18) 0.2990(18) 0.048(8) Uiso 1 1 d D C 1
C30 C 0.5449(17) 0.881(2) 0.252(2) 0.059(9) Uiso 1 1 d D C 1
C31 C 0.478(2) 0.9544(18) 0.2266(19) 0.059(9) Uiso 1 1 d D C 1
C32 C 0.356(3) 0.960(3) 0.254(3) 0.016(11) Uiso 0.50 1 d PD C 1
C33 C 0.337(4) 1.063(4) 0.287(4) 0.035(17) Uiso 0.50 1 d PD C 1
C34 C 0.4528(18) 1.1364(17) 0.2748(16) 0.033(7) Uiso 1 1 d D C 1
C35 C 0.511(2) 1.2219(18) 0.3423(17) 0.049(8) Uiso 1 1 d D C 1
C36 C 0.604(3) 1.246(3) 0.398(3) 0.031(13) Uiso 0.50 1 d PD C 1
C37 C 0.682(2) 1.182(2) 0.362(2) 0.007(7) Uiso 0.50 1 d PD C 1
C38 C 0.768(2) 1.1502(19) 0.4506(17) 0.047(8) Uiso 1 1 d D C 1
C39 C 0.775(2) 1.0471(18) 0.4088(18) 0.054(9) Uiso 1 1 d D C 1
C40 C 0.790(4) 0.978(3) 0.472(3) 0.014(11) Uiso 0.50 1 d PD C 1
C41 C 0.730(4) 0.855(3) 0.457(3) 0.043(16) Uiso 0.50 1 d PD . 1
C42 C 0.655(3) 0.825(3) 0.375(3) 0.025(12) Uiso 0.50 1 d PD C 1
C43 C 0.5358(19) 0.7511(17) 0.3864(17) 0.031(6) Uiso 1 1 d D . 1
C44 C 0.4778(16) 0.793(2) 0.305(2) 0.043(8) Uiso 1 1 d D C 1
C45 C 0.362(2) 0.798(2) 0.313(2) 0.058(9) Uiso 1 1 d D . 1
C46 C 0.297(3) 0.872(3) 0.298(4) 0.040(15) Uiso 0.50 1 d PD . 1
C47 C 0.286(2) 1.111(2) 0.375(2) 0.072(10) Uiso 1 1 d D . 1
C48 C 0.338(2) 1.197(2) 0.438(2) 0.070(10) Uiso 1 1 d D . 1
C49 C 0.445(2) 1.249(2) 0.428(2) 0.073(10) Uiso 1 1 d D C 1
C50 C 0.518(2) 1.280(2) 0.523(2) 0.064(10) Uiso 1 1 d D . 1
C51 C 0.605(3) 1.279(3) 0.504(2) 0.028(13) Uiso 0.50 1 d PD C 1
C52 C 0.692(3) 1.229(2) 0.599(2) 0.084(12) Uiso 1 1 d D . 1
C53 C 0.766(2) 1.156(2) 0.5635(19) 0.059(9) Uiso 1 1 d D . 1
C54 C 0.773(3) 1.071(2) 0.620(2) 0.068(10) Uiso 1 1 d D . 1
C55 C 0.779(3) 0.972(2) 0.578(2) 0.081(11) Uiso 1 1 d D . 1
C32X C 0.704(4) 0.865(3) 0.397(3) 0.031(14) Uiso 0.50 1 d PD . 2
C33X C 0.777(4) 0.944(4) 0.465(3) 0.018(14) Uiso 0.50 1 d PD . 2
C36X C 0.704(3) 1.220(3) 0.441(3) 0.055(18) Uiso 0.50 1 d PD . 2
C37X C 0.635(2) 1.195(2) 0.344(2) 0.007(7) Uiso 0.50 1 d PD . 2
C40X C 0.350(4) 1.101(3) 0.290(3) 0.014(11) Uiso 0.50 1 d PD . 2
C41X C 0.301(3) 0.976(3) 0.281(3) 0.018(11) Uiso 0.50 1 d PD . 2
C42X C 0.365(3) 0.905(3) 0.252(3) 0.018(11) Uiso 0.50 1 d PD . 2
C46X C 0.640(3) 0.777(3) 0.434(3) 0.015(11) Uiso 0.50 1 d PD . 2
C51X C 0.661(3) 1.262(2) 0.529(2) 0.011(10) Uiso 0.50 1 d PD . 2

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
Ru1 0.0250(14) 0.0255(15) 0.0308(14) 0.0044(11) 0.0089(11) 0.0069(11)
O1 0.028(10) 0.015(10) 0.049(12) -0.009(8) 0.021(9) -0.007(8)
O2 0.062(13) 0.019(10) 0.029(11) -0.004(8) 0.020(10) 0.013(9)
O5 0.075(16) 0.047(13) 0.057(14) 0.034(11) 0.011(12) 0.031(12)
O6 0.037(13) 0.11(2) 0.066(16) -0.025(14) -0.007(12) 0.010(13)
Ru2 0.0255(15) 0.0240(15) 0.0475(17) 0.0021(12) 0.0069(13) 0.0084(11)
O3 0.030(11) 0.031(11) 0.051(12) -0.015(9) 0.011(9) 0.022(9)
O4 0.024(10) 0.053(12) 0.018(10) 0.012(8) -0.005(8) 0.012(9)
O7 0.070(16) 0.031(13) 0.108(18) 0.013(12) 0.017(14) 0.018(12)
O8 0.046(13) 0.064(15) 0.061(14) 0.041(11) 0.014(11) 0.025(11)
O9 0.13(2) 0.064(17) 0.093(18) 0.012(14) 0.076(17) 0.039(16)
F1 0.077(13) 0.054(12) 0.077(13) 0.030(10) 0.043(11) 0.017(10)
F2 0.107(16) 0.056(13) 0.121(16) 0.023(12) 0.072(14) 0.040(12)
F3 0.043(11) 0.123(18) 0.064(13) 0.023(12) 0.006(10) -0.013(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 1.82(3) . y
Ru1 C5 1.87(3) . y
Ru1 O1 2.089(15) . y
Ru1 O2 2.105(17) . y
Ru1 C41 2.41(4) . y
Ru1 C32X 2.42(4) . y
Ru1 C42 2.43(4) . y
Ru1 C46X 2.46(4) . y
Ru1 Ru2 2.681(3) . y
O1 C1 1.24(3) . n
O2 C2 1.24(2) . n
C5 O5 1.14(3) . y
C6 O6 1.16(3) . y
Ru2 C8 1.78(3) . y
Ru2 C7 1.82(3) . y
Ru2 C9 1.94(2) . y
Ru2 O3 2.119(17) . y
Ru2 O4 2.127(15) . y
O3 C1 1.25(3) . n
O4 C2 1.27(2) . n
C7 O7 1.14(3) . y
C8 O8 1.21(2) . y
C9 O9 1.19(3) . y
C1 C3 1.49(3) . n
C3 C10 1.40(3) . n
C3 C14 1.41(3) . n
C10 C11 1.41(3) . n
C11 C12 1.36(3) . n
C11 C15 1.43(3) . n
C12 C13 1.41(3) . n
C13 C14 1.34(3) . n
C13 C16 1.56(4) . n
C15 F1 1.28(3) . n
C15 F2 1.31(3) . n
C15 F3 1.38(3) . n
C16 F5 1.22(5) . n
C16 F4 1.42(5) . n
C16 F6 1.58(6) . n
C2 C4 1.52(3) . n
C4 C21 1.39(3) . n
C4 C17 1.41(3) . n
C17 C18 1.36(3) . n
C18 C19 1.41(3) . n
C18 C22 1.50(3) . n
C19 C20 1.40(3) . n
C20 C21 1.37(3) . n
C20 C23 1.50(3) . n
C22 F9 1.24(4) . n
C22 F8 1.34(4) . n
C22 F7 1.34(4) . n
C23 F11 1.32(3) . n
C23 F12 1.34(3) . n
C23 F10 1.37(3) . n
C26 C31 1.42(3) . y
C26 C27 1.43(2) . y
C26 C34 1.48(2) . y
C27 C37 1.43(3) . y
C27 C28 1.43(2) . y
C28 C29 1.42(3) . y
C28 C39 1.47(2) . y
C29 C30 1.38(2) . y
C29 C42 1.47(4) . y
C30 C31 1.38(2) . y
C30 C44 1.48(4) . y
C31 C32 1.54(4) . y
C32 C46 1.38(5) . y
C32 C33 1.44(6) . y
C33 C47 1.48(5) . y
C33 C34 1.55(5) . y
C34 C35 1.42(3) . y
C35 C36 1.28(4) . y
C35 C49 1.46(3) . y
C36 C51 1.41(4) . y
C36 C37 1.44(4) . y
C36 C49 1.98(4) . y
C37 C38 1.61(3) . y
C38 C39 1.42(3) . y
C38 C53 1.46(3) . y
C39 C40 1.26(4) . y
C40 C55 1.39(4) . y
C40 C41 1.61(5) . y
C41 C42 1.35(5) . y
C41 C48 1.72(5) 2_676 y
C42 C43 1.58(4) . y
C43 C50 1.40(3) 2_676 y
C43 C44 1.41(2) . y
C44 C45 1.41(2) . y
C45 C46 1.33(4) . y
C45 C52 1.36(3) 2_676 y
C46 C54 1.62(5) 2_676 y
C46 C52 1.90(5) 2_676 y
C46 C53 2.00(5) 2_676 y
C47 C48 1.37(3) . y
C47 C55 1.38(4) 2_676 y
C48 C49 1.36(3) . y
C48 C41 1.72(5) 2_676 y
C49 C50 1.47(3) . y
C50 C51 1.09(3) . y
C50 C43 1.40(3) 2_676 y
C51 C52 1.79(4) . y
C52 C45 1.36(3) 2_676 y
C52 C53 1.48(3) . y
C52 C46 1.90(5) 2_676 y
C53 C54 1.35(3) . y
C53 C46 2.00(5) 2_676 y
C54 C55 1.37(3) . y
C54 C46 1.62(5) 2_676 y
C55 C47 1.38(4) 2_676 y
C32X C46X 1.37(5) . y
C32X C33X 1.44(6) . y
C36X C51X 1.41(4) . y
C36X C37X 1.45(4) . y
C40X C41X 1.60(5) . y
C41X C42X 1.36(5) . y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Ru1 C5 87.9(11) . . y
C6 Ru1 O1 92.3(9) . . y
C5 Ru1 O1 177.6(8) . . y
C6 Ru1 O2 178.6(9) . . y
C5 Ru1 O2 92.0(9) . . y
O1 Ru1 O2 87.7(6) . . y
C6 Ru1 C41 75.3(13) . . y
C5 Ru1 C41 96.1(13) . . y
O1 Ru1 C41 86.2(11) . . y
O2 Ru1 C41 106.0(11) . . y
C6 Ru1 C32X 93.7(13) . . y
C5 Ru1 C32X 105.3(12) . . y
O1 Ru1 C32X 77.0(10) . . y
O2 Ru1 C32X 87.7(11) . . y
C41 Ru1 C32X 20.1(11) . . y
C6 Ru1 C42 107.7(12) . . y
C5 Ru1 C42 94.4(12) . . y
O1 Ru1 C42 87.7(10) . . y
O2 Ru1 C42 73.7(10) . . y
C41 Ru1 C42 32.5(12) . . y
C32X Ru1 C42 17.8(11) . . y
C6 Ru1 C46X 96.5(12) . . y
C5 Ru1 C46X 73.0(11) . . y
O1 Ru1 C46X 109.3(10) . . y
O2 Ru1 C46X 84.8(10) . . y
C41 Ru1 C46X 32.1(13) . . y
C32X Ru1 C46X 32.6(12) . . y
C42 Ru1 C46X 23.7(11) . . y
C6 Ru1 Ru2 95.7(7) . . y
C5 Ru1 Ru2 96.5(7) . . y
O1 Ru1 Ru2 81.2(4) . . y
O2 Ru1 Ru2 82.9(4) . . y
C41 Ru1 Ru2 164.2(11) . . y
C32X Ru1 Ru2 156.5(10) . . y
C42 Ru1 Ru2 154.5(9) . . y
C46X Ru1 Ru2 163.5(9) . . y
C1 O1 Ru1 127.6(16) . . n
C2 O2 Ru1 122.7(16) . . n
O5 C5 Ru1 174(2) . . n
O6 C6 Ru1 177(2) . . n
C8 Ru2 C7 88.3(11) . . y
C8 Ru2 C9 94.2(10) . . y
C7 Ru2 C9 96.5(11) . . y
C8 Ru2 O3 97.3(9) . . y
C7 Ru2 O3 173.1(10) . . y
C9 Ru2 O3 87.0(8) . . y
C8 Ru2 O4 179.2(9) . . y
C7 Ru2 O4 91.1(10) . . y
C9 Ru2 O4 86.2(8) . . y
O3 Ru2 O4 83.3(6) . . y
C8 Ru2 Ru1 96.0(7) . . y
C7 Ru2 Ru1 90.7(8) . . y
C9 Ru2 Ru1 167.7(7) . . y
O3 Ru2 Ru1 84.8(4) . . y
O4 Ru2 Ru1 83.7(4) . . y
C1 O3 Ru2 121.0(16) . . n
C2 O4 Ru2 119.9(15) . . n
O7 C7 Ru2 178(3) . . n
O8 C8 Ru2 173(2) . . n
O9 C9 Ru2 176(2) . . n
O1 C1 O3 124(2) . . n
O1 C1 C3 121(2) . . n
O3 C1 C3 115(2) . . n
C10 C3 C14 119(2) . . n
C10 C3 C1 122(2) . . n
C14 C3 C1 119(2) . . n
C3 C10 C11 121(2) . . n
C12 C11 C10 119(2) . . n
C12 C11 C15 120(2) . . n
C10 C11 C15 121(2) . . n
C11 C12 C13 119(3) . . n
C14 C13 C12 123(3) . . n
C14 C13 C16 121(3) . . n
C12 C13 C16 116(3) . . n
C13 C14 C3 119(2) . . n
F1 C15 F2 108(2) . . n
F1 C15 F3 102(2) . . n
F2 C15 F3 104(2) . . n
F1 C15 C11 117(3) . . n
F2 C15 C11 115(3) . . n
F3 C15 C11 109(2) . . n
F5 C16 F4 109(4) . . n
F5 C16 C13 114(3) . . n
F4 C16 C13 108(3) . . n
F5 C16 F6 107(4) . . n
F4 C16 F6 112(3) . . n
C13 C16 F6 106(3) . . n
O2 C2 O4 127(2) . . n
O2 C2 C4 119(2) . . n
O4 C2 C4 114(2) . . n
C21 C4 C17 121(2) . . n
C21 C4 C2 116(2) . . n
C17 C4 C2 122(2) . . n
C18 C17 C4 120(2) . . n
C17 C18 C19 119(2) . . n
C17 C18 C22 120(2) . . n
C19 C18 C22 122(3) . . n
C20 C19 C18 120(3) . . n
C21 C20 C19 122(3) . . n
C21 C20 C23 124(3) . . n
C19 C20 C23 114(3) . . n
C20 C21 C4 118(2) . . n
F9 C22 F8 106(3) . . n
F9 C22 F7 110(3) . . n
F8 C22 F7 104(3) . . n
F9 C22 C18 116(3) . . n
F8 C22 C18 108(2) . . n
F7 C22 C18 113(2) . . n
F11 C23 F12 110(3) . . n
F11 C23 F10 104(3) . . n
F12 C23 F10 105(2) . . n
F11 C23 C20 117(2) . . n
F12 C23 C20 111(3) . . n
F10 C23 C20 109(2) . . n
C31 C26 C27 122(2) . . y
C31 C26 C34 116(2) . . y
C27 C26 C34 111.9(19) . . y
C26 C27 C37 128(2) . . y
C26 C27 C28 116(3) . . y
C37 C27 C28 103.0(18) . . y
C29 C28 C27 122(2) . . y
C29 C28 C39 116(2) . . y
C27 C28 C39 111(2) . . y
C30 C29 C28 118(2) . . y
C30 C29 C42 103(2) . . y
C28 C29 C42 127(2) . . y
C29 C30 C31 124(3) . . y
C29 C30 C44 110.1(19) . . y
C31 C30 C44 109.7(19) . . y
C30 C31 C26 117(2) . . y
C30 C31 C32 129(3) . . y
C26 C31 C32 100(2) . . y
C46 C32 C33 119(4) . . y
C46 C32 C31 117(4) . . y
C33 C32 C31 115(3) . . y
C32 C33 C47 137(4) . . y
C32 C33 C34 103(3) . . y
C47 C33 C34 106(3) . . y
C35 C34 C26 112.1(19) . . y
C35 C34 C33 129(2) . . y
C26 C34 C33 105(2) . . y
C36 C35 C34 138(3) . . y
C36 C35 C49 92(2) . . y
C34 C35 C49 114(2) . . y
C35 C36 C51 121(3) . . y
C35 C36 C37 109(3) . . y
C51 C36 C37 122(3) . . y
C35 C36 C49 47.4(17) . . y
C51 C36 C49 73(2) . . y
C37 C36 C49 146(3) . . y
C27 C37 C36 118(2) . . y
C27 C37 C38 114(2) . . y
C36 C37 C38 115(2) . . y
C39 C38 C53 113(2) . . y
C39 C38 C37 98.2(18) . . y
C53 C38 C37 131(2) . . y
C40 C39 C38 117(3) . . y
C40 C39 C28 120(3) . . y
C38 C39 C28 113(2) . . y
C39 C40 C55 133(4) . . y
C39 C40 C41 123(3) . . y
C55 C40 C41 89(3) . . y
C42 C41 C40 118(4) . . y
C42 C41 C48 105(3) . 2_676 y
C40 C41 C48 115(3) . 2_676 y
C42 C41 Ru1 75(2) . . y
C40 C41 Ru1 124(3) . . y
C48 C41 Ru1 113(2) 2_676 . y
C41 C42 C29 114(4) . . y
C41 C42 C43 122(3) . . y
C29 C42 C43 114(3) . . y
C41 C42 Ru1 73(2) . . y
C29 C42 Ru1 114(2) . . y
C43 C42 Ru1 113(2) . . y
C50 C43 C44 121(2) 2_676 . y
C50 C43 C42 130(2) 2_676 . y
C44 C43 C42 96(2) . . y
C43 C44 C45 119(3) . . y
C43 C44 C30 115.8(17) . . y
C45 C44 C30 116.0(17) . . y
C46 C45 C52 90(3) . 2_676 y
C46 C45 C44 136(3) . . y
C52 C45 C44 121(3) 2_676 . y
C45 C46 C32 111(4) . . y
C45 C46 C54 130(4) . 2_676 y
C32 C46 C54 100(3) . 2_676 y
C45 C46 C52 45.9(19) . 2_676 y
C32 C46 C52 144(4) . 2_676 y
C54 C46 C52 86(2) 2_676 2_676 y
C45 C46 C53 90(3) . 2_676 y
C32 C46 C53 135(4) . 2_676 y
C54 C46 C53 42.1(15) 2_676 2_676 y
C52 C46 C53 44.4(13) 2_676 2_676 y
C48 C47 C55 117(3) . 2_676 y
C48 C47 C33 126(3) . . y
C55 C47 C33 107(3) 2_676 . y
C49 C48 C47 123(2) . . y
C49 C48 C41 133(3) . 2_676 y
C47 C48 C41 92(3) . 2_676 y
C48 C49 C35 122(2) . . y
C48 C49 C50 117(2) . . y
C35 C49 C50 111(2) . . y
C48 C49 C36 150(2) . . y
C35 C49 C36 40.2(14) . . y
C50 C49 C36 70.9(18) . . y
C51 C50 C43 129(3) . 2_676 y
C51 C50 C49 107(3) . . y
C43 C50 C49 113(2) 2_676 . y
C50 C51 C36 109(3) . . y
C50 C51 C52 116(3) . . y
C36 C51 C52 120(3) . . y
C45 C52 C53 115(3) 2_676 . y
C45 C52 C51 113(3) 2_676 . y
C53 C52 C51 118(2) . . y
C45 C52 C46 44.5(17) 2_676 2_676 y
C53 C52 C46 71(2) . 2_676 y
C51 C52 C46 148(3) . 2_676 y
C54 C53 C38 122(2) . . y
C54 C53 C52 117(2) . . y
C38 C53 C52 111(2) . . y
C54 C53 C46 53.8(18) . 2_676 y
C38 C53 C46 157(2) . 2_676 y
C52 C53 C46 64.2(18) . 2_676 y
C53 C54 C55 124(2) . . y
C53 C54 C46 84(2) . 2_676 y
C55 C54 C46 140(3) . 2_676 y
C54 C55 C47 115(3) . 2_676 y
C54 C55 C40 109(3) . . y
C47 C55 C40 125(4) 2_676 . y
C46X C32X C33X 122(4) . . y
C46X C32X Ru1 76(2) . . y
C33X C32X Ru1 108(3) . . y
C51X C36X C37X 122(3) . . y
C42X C41X C40X 121(4) . . y
C32X C46X Ru1 72(2) . . y

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.180

#===END


_chemical_name_common            
;
mu2-(eta2-buckministerfullerene)-bis((bis-(3,5-
bis(trifluoromethyl)benzoato-O,O')-penta(carbonyl)-diruthenium(I,I))
;