# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1918

data_global 
  
_audit_creation_method            SHELXL-97 

# SUBMISSION DETAILS

_publ_contact_author
;
 Dr Philip J. King
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
_publ_contact_author_email        phil.king@bris.ac.uk
_publ_contact_author_fax          '+44(0)117 929 0509'
_publ_contact_author_phone        '+44(0)117 928 8141'
_publ_contact_letter
;
 Please consider this CIF submission for publication in 
 Dalton Transactions
;
_publ_requested_journal
;
 Journal of the Chemical Society, Dalton Transactions
;

# TITLE AND AUTHOR LIST

_publ_section_title
;
 Transformation of Dimethyl Acetylenedicarboxylate to
 Bis(methylcarboxylate)vinylidene at a Diriuthenium Centre: 
Unprecedented
 1,2-Migration of a CO~2~Me Group
;
loop_
_publ_author_name
_publ_author_address
 'Philip J. King'
;
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
 'Selby A. R. Knox'
;
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
 'Matthew S. Legge'
;
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
 'A. Guy Orpen'
;
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
 'Jon N. Wilkinson'
;
 School of Chemistry
 University of Bristol
 Bristol
 BS8 1TS
 UK
;
_publ_section_abstract
;
 See accompanying manuscript.
;
_publ_section_exptl_refinement
;
 In both structures large values are found for displacement parameters 
for
 atoms C(17), C(18) and C(21) of the the cyclopentadienyl ring.  This 
may
 be indicative of disorder but unfortunately, no suitable models were 
found
 for modelling this disorder in either structure.
;
########################################################################
#

data_4
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C24 H26 O7 Ru2'
_chemical_formula_weight          628.59
_chemical_melting_point           ?
_chemical_compound_source         ?
 
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'
 'Ru'  'Ru'  -1.2594   0.8363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    8.500(2)
_cell_length_b                    14.877(2)
_cell_length_c                    18.743(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2370.1(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     132
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.762
_exptl_crystal_density_method     none
_exptl_crystal_F_000              1256
_exptl_absorpt_coefficient_mu     1.316
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.677
_exptl_absorpt_correction_T_max   0.862
_exptl_absorpt_process_details 
; 
 G. M. Sheldrick. 
 SADABS: A program for absorption correction with the Siemens SMART 
system; 
 University of G\"ottingen: Germany, 1996.
;   
 
_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        'Siemens SMART CCD area detector'
_diffrn_measurement_method        'Frames each covering 0.3 deg in \w'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             15275
_diffrn_reflns_av_R_equivalents   0.0459
_diffrn_reflns_av_sigmaI/netI     0.0633
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.75
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5395
_reflns_number_observed           4374
_reflns_observed_criterion        >2sigma(I)
 
_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'
 
_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative 
F^2^
 or flagged by the user for potential systematic errors.  Weighted R-
factors
 wR and all goodnesses 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 observed 
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0210P)^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     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.06(3)
_refine_ls_number_reflns          5395
_refine_ls_number_parameters      305
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0522
_refine_ls_R_factor_obs           0.0336
_refine_ls_wR_factor_all          0.0569
_refine_ls_wR_factor_obs          0.0521
_refine_ls_goodness_of_fit_all    0.986
_refine_ls_goodness_of_fit_obs    1.008
_refine_ls_restrained_S_all       0.986
_refine_ls_restrained_S_obs       1.008
_refine_ls_shift/esd_max          0.002
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ru1 Ru -0.15358(4) -0.93882(2) -0.11366(2) 0.02247(8) Uani 1 d . .
Ru2 Ru -0.11119(4) -1.09638(2) -0.18468(2) 0.02600(9) Uani 1 d . .
O1 O 0.0716(4) -0.9597(2) 0.0400(2) 0.0451(9) Uani 1 d . .
O2 O 0.1795(5) -1.0887(2) 0.0740(2) 0.0596(11) Uani 1 d . .
O3 O 0.0490(5) -1.2498(2) -0.0089(2) 0.0658(12) Uani 1 d . .
O4 O 0.2172(3) -1.1922(2) -0.0869(2) 0.0357(8) Uani 1 d . .
O5 O -0.1609(4) -0.9302(2) -0.2749(2) 0.0433(8) Uani 1 d . .
O6 O 0.1725(3) -0.8618(2) -0.1206(2) 0.0441(8) Uani 1 d . .
O7 O 0.2285(3) -1.0703(2) -0.2236(2) 0.0363(8) Uani 1 d . .
C1 C -0.0457(4) -1.0546(3) -0.0862(2) 0.0266(10) Uani 1 d . .
C2 C 0.0416(5) -1.0905(3) -0.0338(2) 0.0266(10) Uani 1 d . .
C3 C 0.0933(5) -1.0385(3) 0.0291(2) 0.0296(10) Uani 1 d . .
C4 C 0.2414(8) -1.0414(3) 0.1356(3) 0.081(2) Uani 1 d . .
H4A H 0.3090(37) -1.0820(9) 0.1631(12) 0.121 Uiso 1 calc R .
H4B H 0.1541(9) -1.0209(22) 0.1656(10) 0.121 Uiso 1 calc R .
H4C H 0.3030(37) -0.9895(15) 0.1197(3) 0.121 Uiso 1 calc R .
C5 C 0.1002(6) -1.1856(3) -0.0398(2) 0.0324(11) Uani 1 d . .
C6 C 0.2705(6) -1.2825(3) -0.1012(3) 0.0472(14) Uani 1 d . .
H6A H 0.3574(24) -1.2807(3) -0.1355(13) 0.071 Uiso 1 calc R .
H6B H 0.1837(11) -1.3179(6) -0.1210(15) 0.071 Uiso 1 calc R .
H6C H 0.3067(33) -1.3103(7) -0.0567(4) 0.071 Uiso 1 calc R .
C7 C -0.3091(5) -0.9131(3) -0.0161(2) 0.0329(11) Uani 1 d . .
C8 C -0.2310(5) -0.8332(3) -0.0382(3) 0.0409(14) Uani 1 d . .
C9 C -0.2883(5) -0.8099(3) -0.1088(3) 0.0368(12) Uani 1 d . .
C10 C -0.3976(5) -0.8758(3) -0.1293(2) 0.0310(11) Uani 1 d . .
C11 C -0.4105(5) -0.9403(3) -0.0724(2) 0.0264(9) Uani 1 d . .
C12 C -0.3028(6) -0.9568(4) 0.0566(3) 0.055(2) Uani 1 d . .
H12A H -0.3069(41) -1.0223(4) 0.0512(3) 0.082 Uiso 1 calc R .
H12B H -0.3926(23) -0.9366(18) 0.0852(7) 0.082 Uiso 1 calc R .
H12C H -0.2047(20) -0.9399(19) 0.0806(8) 0.082 Uiso 1 calc R .
C13 C -0.1243(6) -0.7759(3) 0.0078(3) 0.071(2) Uani 1 d . .
H13A H -0.0691(34) -0.8142(5) 0.0422(14) 0.107 Uiso 1 calc R .
H13B H -0.1874(8) -0.7313(17) 0.0335(16) 0.107 Uiso 1 calc R .
H13C H -0.0473(30) -0.7451(20) -0.0225(4) 0.107 Uiso 1 calc R .
C14 C -0.2509(6) -0.7256(3) -0.1504(4) 0.069(2) Uani 1 d . .
H14A H -0.1501(23) -0.7010(14) -0.1342(14) 0.104 Uiso 1 calc R .
H14B H -0.3341(24) -0.6810(10) -0.1427(16) 0.104 Uiso 1 calc R .
H14C H -0.2442(43) -0.7400(6) -0.2014(4) 0.104 Uiso 1 calc R .
C15 C -0.4896(5) -0.8765(3) -0.1973(3) 0.0484(14) Uani 1 d . .
H15A H -0.5794(20) -0.8356(15) -0.1931(6) 0.073 Uiso 1 calc R .
H15B H -0.5276(29) -0.9376(5) -0.2068(8) 0.073 Uiso 1 calc R .
H15C H -0.4220(11) -0.8569(19) -0.2367(4) 0.073 Uiso 1 calc R .
C16 C -0.5324(5) -1.0120(3) -0.0664(3) 0.0373(12) Uani 1 d . .
H16A H -0.5611(24) -1.0332(13) -0.1142(3) 0.056 Uiso 1 calc R .
H16B H -0.6258(14) -0.9878(6) -0.0426(14) 0.056 Uiso 1 calc R .
H16C H -0.4903(13) -1.0623(9) -0.0385(13) 0.056 Uiso 1 calc R .
C17 C -0.3367(11) -1.1713(6) -0.1657(6) 0.127(5) Uani 1 d . .
H17 H -0.4100(11) -1.1498(6) -0.1315(6) 0.152 Uiso 1 calc R .
C18 C -0.2197(11) -1.2285(4) -0.1533(4) 0.085(3) Uani 1 d . .
H18 H -0.1987(11) -1.2573(4) -0.1091(4) 0.102 Uiso 1 calc R .
C19 C -0.1335(6) -1.2392(3) -0.2153(3) 0.0454(14) Uani 1 d . .
H19 H -0.0411(6) -1.2745(3) -0.2207(3) 0.054 Uiso 1 calc R .
C20 C -0.2064(7) -1.1890(3) -0.2685(3) 0.051(2) Uani 1 d . .
H20 H -0.1746(7) -1.1838(3) -0.3170(3) 0.061 Uiso 1 calc R .
C21 C -0.3327(8) -1.1488(4) -0.2370(6) 0.102(3) Uani 1 d . .
H21 H -0.4065(8) -1.1111(4) -0.2606(6) 0.122 Uiso 1 calc R .
C22 C -0.1468(5) -0.9679(3) -0.2198(2) 0.0284(10) Uani 1 d . .
C23 C 0.0492(5) -0.8936(3) -0.1196(2) 0.0264(9) Uani 1 d . .
C24 C 0.0987(5) -1.0804(2) -0.2093(2) 0.0257(10) Uani 1 d . .
 
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 0.0207(2) 0.01868(15) 0.0280(2) -0.0018(2) 0.0036(2) -0.00077(14)
Ru2 0.0272(2) 0.0215(2) 0.0293(2) -0.0056(2) 0.0032(2) -0.00423(15)
O1 0.056(2) 0.031(2) 0.048(2) -0.011(2) -0.010(2) 0.007(2)
O2 0.117(3) 0.028(2) 0.034(2) -0.002(2) -0.032(2) 0.007(2)
O3 0.096(3) 0.025(2) 0.076(3) 0.011(2) 0.043(3) 0.004(2)
O4 0.039(2) 0.021(2) 0.046(2) 0.001(2) 0.005(2) 0.0088(14)
O5 0.054(2) 0.046(2) 0.030(2) 0.005(2) -0.002(2) 0.008(2)
O6 0.029(2) 0.046(2) 0.058(2) -0.003(2) 0.004(2) -0.0115(15)
O7 0.030(2) 0.043(2) 0.037(2) 0.003(2) 0.0062(15) -0.003(2)
C1 0.029(2) 0.019(2) 0.031(3) -0.005(2) 0.013(2) -0.005(2)
C2 0.035(2) 0.018(2) 0.026(2) 0.001(2) 0.009(2) -0.002(2)
C3 0.037(3) 0.024(2) 0.028(3) 0.005(2) 0.006(2) -0.001(2)
C4 0.154(6) 0.040(3) 0.049(4) -0.007(3) -0.051(4) 0.007(4)
C5 0.046(3) 0.026(2) 0.025(3) 0.000(2) 0.000(2) -0.003(2)
C6 0.054(3) 0.029(2) 0.058(4) -0.005(3) 0.001(3) 0.015(2)
C7 0.023(2) 0.042(3) 0.034(3) -0.005(2) 0.009(2) 0.007(2)
C8 0.029(3) 0.030(3) 0.063(4) -0.026(3) 0.015(3) -0.004(2)
C9 0.032(2) 0.024(2) 0.054(4) 0.000(3) 0.016(3) 0.008(2)
C10 0.023(2) 0.032(2) 0.038(3) 0.007(2) 0.003(2) 0.007(2)
C11 0.023(2) 0.028(2) 0.029(2) -0.001(2) 0.001(2) 0.005(2)
C12 0.046(3) 0.092(5) 0.027(3) -0.007(3) 0.006(2) 0.010(3)
C13 0.051(4) 0.062(4) 0.102(5) -0.058(4) 0.017(4) -0.007(3)
C14 0.057(4) 0.023(3) 0.128(6) 0.014(3) 0.039(4) 0.013(2)
C15 0.037(3) 0.061(3) 0.047(4) 0.018(3) 0.006(3) 0.014(2)
C16 0.032(3) 0.036(3) 0.043(3) 0.004(2) 0.009(2) -0.001(2)
C17 0.088(6) 0.078(6) 0.213(12) -0.103(7) 0.097(8) -0.066(5)
C18 0.164(8) 0.054(4) 0.036(4) -0.009(3) 0.021(5) -0.077(5)
C19 0.046(3) 0.019(2) 0.071(4) -0.005(2) -0.017(3) -0.007(2)
C20 0.072(4) 0.038(3) 0.043(4) -0.010(3) -0.017(3) -0.021(3)
C21 0.037(4) 0.046(4) 0.222(10) -0.042(6) -0.052(6) 0.002(3)
C22 0.023(2) 0.025(2) 0.037(3) -0.001(2) 0.003(2) 0.002(2)
C23 0.032(2) 0.018(2) 0.029(2) -0.002(2) 0.001(2) 0.003(2)
C24 0.037(2) 0.019(2) 0.021(2) -0.004(2) -0.004(2) 0.003(2)
 
_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 C23 1.853(4) . ?
Ru1 C1 2.018(4) . ?
Ru1 C22 2.037(4) . ?
Ru1 C8 2.214(4) . ?
Ru1 C9 2.236(4) . ?
Ru1 C7 2.289(4) . ?
Ru1 C10 2.295(4) . ?
Ru1 C11 2.317(4) . ?
Ru1 Ru2 2.7197(5) . ?
Ru2 C24 1.858(5) . ?
Ru2 C1 2.025(4) . ?
Ru2 C22 2.044(4) . ?
Ru2 C19 2.209(4) . ?
Ru2 C20 2.241(5) . ?
Ru2 C17 2.245(7) . ?
Ru2 C18 2.249(5) . ?
Ru2 C21 2.262(6) . ?
O1 C3 1.205(5) . ?
O2 C3 1.342(5) . ?
O2 C4 1.451(6) . ?
O3 C5 1.199(5) . ?
O4 C5 1.333(5) . ?
O4 C6 1.443(5) . ?
O5 C22 1.181(5) . ?
O6 C23 1.151(4) . ?
O7 C24 1.145(5) . ?
C1 C2 1.342(6) . ?
C2 C3 1.475(6) . ?
C2 C5 1.504(6) . ?
C7 C11 1.422(6) . ?
C7 C8 1.423(6) . ?
C7 C12 1.510(6) . ?
C8 C9 1.452(7) . ?
C8 C13 1.515(6) . ?
C9 C10 1.405(6) . ?
C9 C14 1.511(6) . ?
C10 C11 1.439(6) . ?
C10 C15 1.496(6) . ?
C11 C16 1.491(6) . ?
C17 C18 1.329(11) . ?
C17 C21 1.379(11) . ?
C18 C19 1.383(8) . ?
C19 C20 1.391(7) . ?
C20 C21 1.363(9) . ?
 
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
C23 Ru1 C1 84.4(2) . . ?
C23 Ru1 C22 89.5(2) . . ?
C1 Ru1 C22 93.1(2) . . ?
C23 Ru1 C8 93.3(2) . . ?
C1 Ru1 C8 125.3(2) . . ?
C22 Ru1 C8 141.6(2) . . ?
C23 Ru1 C9 99.6(2) . . ?
C1 Ru1 C9 162.7(2) . . ?
C22 Ru1 C9 103.7(2) . . ?
C8 Ru1 C9 38.1(2) . . ?
C23 Ru1 C7 121.6(2) . . ?
C1 Ru1 C7 101.6(2) . . ?
C22 Ru1 C7 146.3(2) . . ?
C8 Ru1 C7 36.8(2) . . ?
C9 Ru1 C7 61.9(2) . . ?
C23 Ru1 C10 133.2(2) . . ?
C1 Ru1 C10 142.35(15) . . ?
C22 Ru1 C10 89.3(2) . . ?
C8 Ru1 C10 61.5(2) . . ?
C9 Ru1 C10 36.11(15) . . ?
C7 Ru1 C10 60.8(2) . . ?
C23 Ru1 C11 154.2(2) . . ?
C1 Ru1 C11 109.56(15) . . ?
C22 Ru1 C11 110.5(2) . . ?
C8 Ru1 C11 60.9(2) . . ?
C9 Ru1 C11 60.8(2) . . ?
C7 Ru1 C11 35.96(14) . . ?
C10 Ru1 C11 36.36(14) . . ?
C23 Ru1 Ru2 99.22(13) . . ?
C1 Ru1 Ru2 47.84(12) . . ?
C22 Ru1 Ru2 48.32(11) . . ?
C8 Ru1 Ru2 164.49(13) . . ?
C9 Ru1 Ru2 145.82(14) . . ?
C7 Ru1 Ru2 127.70(11) . . ?
C10 Ru1 Ru2 114.15(11) . . ?
C11 Ru1 Ru2 106.24(11) . . ?
C24 Ru2 C1 85.6(2) . . ?
C24 Ru2 C22 86.7(2) . . ?
C1 Ru2 C22 92.7(2) . . ?
C24 Ru2 C19 98.1(2) . . ?
C1 Ru2 C19 123.8(2) . . ?
C22 Ru2 C19 143.4(2) . . ?
C24 Ru2 C20 104.6(2) . . ?
C1 Ru2 C20 158.0(2) . . ?
C22 Ru2 C20 107.2(2) . . ?
C19 Ru2 C20 36.4(2) . . ?
C24 Ru2 C17 157.3(2) . . ?
C1 Ru2 C17 104.0(3) . . ?
C22 Ru2 C17 112.9(3) . . ?
C19 Ru2 C17 59.4(2) . . ?
C20 Ru2 C17 59.8(3) . . ?
C24 Ru2 C18 124.8(3) . . ?
C1 Ru2 C18 98.2(2) . . ?
C22 Ru2 C18 147.2(3) . . ?
C19 Ru2 C18 36.1(2) . . ?
C20 Ru2 C18 59.9(2) . . ?
C17 Ru2 C18 34.4(3) . . ?
C24 Ru2 C21 137.4(3) . . ?
C1 Ru2 C21 136.9(3) . . ?
C22 Ru2 C21 93.4(2) . . ?
C19 Ru2 C21 59.0(2) . . ?
C20 Ru2 C21 35.2(2) . . ?
C17 Ru2 C21 35.6(3) . . ?
C18 Ru2 C21 58.1(3) . . ?
C24 Ru2 Ru1 97.96(11) . . ?
C1 Ru2 Ru1 47.61(12) . . ?
C22 Ru2 Ru1 48.09(12) . . ?
C19 Ru2 Ru1 160.9(2) . . ?
C20 Ru2 Ru1 145.6(2) . . ?
C17 Ru2 Ru1 103.7(2) . . ?
C18 Ru2 Ru1 124.8(2) . . ?
C21 Ru2 Ru1 113.5(2) . . ?
C3 O2 C4 115.3(3) . . ?
C5 O4 C6 115.2(4) . . ?
C2 C1 Ru1 141.0(3) . . ?
C2 C1 Ru2 134.2(3) . . ?
Ru1 C1 Ru2 84.5(2) . . ?
C1 C2 C3 122.7(4) . . ?
C1 C2 C5 120.1(4) . . ?
C3 C2 C5 117.0(4) . . ?
O1 C3 O2 121.2(4) . . ?
O1 C3 C2 126.9(4) . . ?
O2 C3 C2 111.8(3) . . ?
O3 C5 O4 122.1(4) . . ?
O3 C5 C2 126.3(4) . . ?
O4 C5 C2 111.6(4) . . ?
C11 C7 C8 107.7(4) . . ?
C11 C7 C12 124.7(4) . . ?
C8 C7 C12 127.3(5) . . ?
C11 C7 Ru1 73.1(2) . . ?
C8 C7 Ru1 68.7(2) . . ?
C12 C7 Ru1 128.9(3) . . ?
C7 C8 C9 108.0(4) . . ?
C7 C8 C13 125.7(5) . . ?
C9 C8 C13 125.8(5) . . ?
C7 C8 Ru1 74.5(2) . . ?
C9 C8 Ru1 71.8(3) . . ?
C13 C8 Ru1 125.8(3) . . ?
C10 C9 C8 107.7(4) . . ?
C10 C9 C14 125.3(5) . . ?
C8 C9 C14 126.8(5) . . ?
C10 C9 Ru1 74.2(2) . . ?
C8 C9 Ru1 70.1(2) . . ?
C14 C9 Ru1 125.7(3) . . ?
C9 C10 C11 108.3(4) . . ?
C9 C10 C15 125.7(4) . . ?
C11 C10 C15 125.9(4) . . ?
C9 C10 Ru1 69.7(2) . . ?
C11 C10 Ru1 72.7(2) . . ?
C15 C10 Ru1 125.4(3) . . ?
C7 C11 C10 108.3(4) . . ?
C7 C11 C16 124.6(4) . . ?
C10 C11 C16 125.9(4) . . ?
C7 C11 Ru1 71.0(2) . . ?
C10 C11 Ru1 71.0(2) . . ?
C16 C11 Ru1 133.4(3) . . ?
C18 C17 C21 107.9(7) . . ?
C18 C17 Ru2 73.0(4) . . ?
C21 C17 Ru2 72.8(4) . . ?
C17 C18 C19 108.8(7) . . ?
C17 C18 Ru2 72.6(4) . . ?
C19 C18 Ru2 70.3(3) . . ?
C18 C19 C20 107.8(6) . . ?
C18 C19 Ru2 73.5(3) . . ?
C20 C19 Ru2 73.1(3) . . ?
C21 C20 C19 106.0(6) . . ?
C21 C20 Ru2 73.2(4) . . ?
C19 C20 Ru2 70.5(3) . . ?
C20 C21 C17 109.4(7) . . ?
C20 C21 Ru2 71.6(3) . . ?
C17 C21 Ru2 71.5(5) . . ?
O5 C22 Ru1 138.6(3) . . ?
O5 C22 Ru2 137.8(3) . . ?
Ru1 C22 Ru2 83.6(2) . . ?
O6 C23 Ru1 176.1(4) . . ?
O7 C24 Ru2 179.1(4) . . ?
 
_refine_diff_density_max    0.416
_refine_diff_density_min   -0.471
_refine_diff_density_rms    0.090

########################################################################
######

data_7
 
_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C22 H20 F6 O3 Ru2'
_chemical_formula_weight          648.52
_chemical_melting_point           ?
_chemical_compound_source         ?
 
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                    8.784(2)
_cell_length_b                    8.853(2)
_cell_length_c                    16.052(3)
_cell_angle_alpha                 77.990(15)
_cell_angle_beta                  83.95(2)
_cell_angle_gamma                 63.96(2)
_cell_volume                      1096.9(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     63
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        plate
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.963
_exptl_crystal_density_method     none
_exptl_crystal_F_000              636
_exptl_absorpt_coefficient_mu     1.450
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.669
_exptl_absorpt_correction_T_max   0.801
_exptl_absorpt_process_details 
; 
 G. M. Sheldrick. 
 SADABS: A program for absorption correction with the Siemens SMART 
system; 
 University of G\"ottingen: Germany, 1996.
;   
 
_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        'Siemens SMART CCD area detector'
_diffrn_measurement_method        'Frames each covering 0.3 deg in \w'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             11237
_diffrn_reflns_av_R_equivalents   0.0236
_diffrn_reflns_av_sigmaI/netI     0.0395
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.58
_diffrn_reflns_theta_max          27.47
_reflns_number_total              4949
_reflns_number_observed           3947
_reflns_observed_criterion        >2sigma(I)
 
_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SMART'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens SHELXTL'
 
_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative 
F^2^
 or flagged by the user for potential systematic errors.  Weighted R-
factors
 wR and all goodnesses 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 observed 
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0180P)^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     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4949
_refine_ls_number_parameters      303
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0318
_refine_ls_R_factor_obs           0.0211
_refine_ls_wR_factor_all          0.0453
_refine_ls_wR_factor_obs          0.0435
_refine_ls_goodness_of_fit_all    0.934
_refine_ls_goodness_of_fit_obs    1.011
_refine_ls_restrained_S_all       0.934
_refine_ls_restrained_S_obs       1.011
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ru1 Ru 0.72208(2) 0.24316(2) 0.314500(12) 0.01409(5) Uani 1 d . .
Ru2 Ru 0.89498(2) 0.28087(2) 0.155807(12) 0.01562(5) Uani 1 d . .
O1 O 0.8137(2) 0.4410(2) 0.41628(12) 0.0333(5) Uani 1 d . .
O2 O 1.0579(2) 0.4995(2) 0.18696(12) 0.0320(5) Uani 1 d . .
O3 O 1.1005(2) 0.0531(2) 0.30883(11) 0.0265(4) Uani 1 d . .
F1 F 0.4593(2) 0.7747(2) 0.25694(12) 0.0457(5) Uani 1 d . .
F2 F 0.4184(2) 0.5934(2) 0.35647(10) 0.0333(4) Uani 1 d . .
F3 F 0.2930(2) 0.6642(2) 0.23693(11) 0.0381(4) Uani 1 d . .
F4 F 0.4513(2) 0.7600(2) 0.09239(11) 0.0439(5) Uani 1 d . .
F5 F 0.6957(2) 0.7529(2) 0.10444(10) 0.0342(4) Uani 1 d . .
F6 F 0.6601(2) 0.6226(2) 0.01582(10) 0.0499(5) Uani 1 d . .
C1 C 0.5897(3) 0.4851(3) 0.2382(2) 0.0170(5) Uani 1 d . .
C2 C 0.6655(3) 0.4985(3) 0.1638(2) 0.0171(5) Uani 1 d . .
C3 C 0.4421(3) 0.6271(3) 0.2719(2) 0.0261(6) Uani 1 d . .
C4 C 0.6172(3) 0.6556(3) 0.0955(2) 0.0248(6) Uani 1 d . .
C5 C 0.6029(3) 0.1371(3) 0.4280(2) 0.0192(5) Uani 1 d . .
C6 C 0.7527(3) -0.0029(3) 0.4034(2) 0.0195(5) Uani 1 d . .
C7 C 0.7238(3) -0.0208(3) 0.3212(2) 0.0190(5) Uani 1 d . .
C8 C 0.5608(3) 0.1081(3) 0.2931(2) 0.0187(5) Uani 1 d . .
C9 C 0.4843(3) 0.2035(3) 0.3598(2) 0.0194(5) Uani 1 d . .
C10 C 0.5697(4) 0.1906(3) 0.5136(2) 0.0292(6) Uani 1 d . .
H10A H 0.6770(4) 0.1690(20) 0.5375(5) 0.044 Uiso 1 calc R .
H10B H 0.5168(19) 0.1250(15) 0.5519(4) 0.044 Uiso 1 calc R .
H10C H 0.4937(17) 0.3128(6) 0.5070(2) 0.044 Uiso 1 calc R .
C11 C 0.9030(3) -0.1243(3) 0.4581(2) 0.0290(6) Uani 1 d . .
H11A H 0.9029(12) -0.0754(10) 0.5075(6) 0.044 Uiso 1 calc R .
H11B H 1.0078(3) -0.1429(17) 0.4247(4) 0.044 Uiso 1 calc R .
H11C H 0.8961(12) -0.2337(8) 0.4775(9) 0.044 Uiso 1 calc R .
C12 C 0.8408(3) -0.1702(3) 0.2802(2) 0.0256(6) Uani 1 d . .
H12A H 0.8299(15) -0.2735(5) 0.3101(7) 0.038 Uiso 1 calc R .
H12B H 0.9580(4) -0.1866(13) 0.2835(9) 0.038 Uiso 1 calc R .
H12C H 0.8107(13) -0.1477(9) 0.2204(3) 0.038 Uiso 1 calc R .
C13 C 0.4689(3) 0.1316(3) 0.2136(2) 0.0251(6) Uani 1 d . .
H13A H 0.5415(8) 0.0456(13) 0.1795(5) 0.038 Uiso 1 calc R .
H13B H 0.4416(18) 0.2462(8) 0.1802(5) 0.038 Uiso 1 calc R .
H13C H 0.3641(10) 0.1184(20) 0.2296(2) 0.038 Uiso 1 calc R .
C14 C 0.3006(3) 0.3254(3) 0.3642(2) 0.0272(6) Uani 1 d . .
H14A H 0.2819(5) 0.3870(16) 0.4112(7) 0.041 Uiso 1 calc R .
H14B H 0.2314(3) 0.2614(4) 0.3738(11) 0.041 Uiso 1 calc R .
H14C H 0.2686(6) 0.4072(14) 0.3105(4) 0.041 Uiso 1 calc R .
C15 C 1.0993(3) 0.1320(3) 0.0703(2) 0.0290(6) Uani 1 d . .
H15 H 1.2134(3) 0.1139(3) 0.0743(2) 0.035 Uiso 1 calc R .
C16 C 1.0271(3) 0.0241(3) 0.1127(2) 0.0283(6) Uani 1 d . .
H16 H 1.0837(3) -0.0799(3) 0.1511(2) 0.034 Uiso 1 calc R .
C17 C 0.8543(4) 0.0963(3) 0.0887(2) 0.0287(6) Uani 1 d . .
H17 H 0.7756(4) 0.0493(3) 0.1084(2) 0.034 Uiso 1 calc R .
C18 C 0.8211(4) 0.2498(3) 0.0306(2) 0.0301(7) Uani 1 d . .
H18 H 0.7163(4) 0.3237(3) 0.0034(2) 0.036 Uiso 1 calc R .
C19 C 0.9706(4) 0.2747(3) 0.0196(2) 0.0300(6) Uani 1 d . .
H19 H 0.9834(4) 0.3693(3) -0.0153(2) 0.036 Uiso 1 calc R .
C20 C 0.7809(3) 0.3655(3) 0.3763(2) 0.0208(5) Uani 1 d . .
C21 C 0.9940(3) 0.4164(3) 0.1773(2) 0.0203(5) Uani 1 d . .
C22 C 0.9693(3) 0.1485(3) 0.2779(2) 0.0189(5) Uani 1 d . .
 
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 0.01447(10) 0.01306(10) 0.01507(11) -0.00348(8) 0.00083(8) -0.00605(8)
Ru2 0.01638(11) 0.01472(10) 0.01449(11) -0.00367(8) 0.00056(8) -0.00524(8)
O1 0.0409(12) 0.0292(10) 0.0354(12) -0.0107(9) -0.0082(9) -0.0165(9)
O2 0.0340(11) 0.0292(10) 0.0381(12) -0.0020(9) -0.0109(9) -0.0178(9)
O3 0.0178(9) 0.0273(10) 0.0247(10) 0.0018(8) -0.0026(8) -0.0033(8)
F1 0.0419(10) 0.0171(8) 0.0781(14) -0.0198(8) 0.0230(9) -0.0130(8)
F2 0.0309(9) 0.0300(8) 0.0363(10) -0.0177(7) 0.0108(7) -0.0080(7)
F3 0.0146(8) 0.0350(9) 0.0500(11) 0.0029(8) -0.0015(7) -0.0019(7)
F4 0.0251(9) 0.0310(9) 0.0578(12) 0.0143(8) -0.0101(8) -0.0038(7)
F5 0.0374(9) 0.0275(8) 0.0416(10) 0.0043(7) -0.0053(8) -0.0209(7)
F6 0.0837(14) 0.0279(9) 0.0204(9) 0.0017(7) -0.0095(9) -0.0088(9)
C1 0.0135(11) 0.0132(11) 0.0244(14) -0.0053(10) -0.0037(10) -0.0044(9)
C2 0.0154(12) 0.0140(11) 0.0210(13) -0.0030(10) -0.0052(10) -0.0045(10)
C3 0.0230(14) 0.0163(12) 0.037(2) -0.0048(12) 0.0022(12) -0.0074(11)
C4 0.0269(14) 0.0180(12) 0.0254(15) -0.0012(11) -0.0055(12) -0.0061(11)
C5 0.0241(13) 0.0199(12) 0.0176(13) -0.0043(10) 0.0056(10) -0.0138(11)
C6 0.0232(13) 0.0161(12) 0.0211(13) 0.0008(10) 0.0005(11) -0.0120(10)
C7 0.0212(13) 0.0152(11) 0.0231(13) -0.0023(10) 0.0041(11) -0.0116(10)
C8 0.0201(13) 0.0173(12) 0.0232(13) -0.0030(10) 0.0005(10) -0.0124(10)
C9 0.0197(13) 0.0218(12) 0.0205(13) -0.0039(10) 0.0054(10) -0.0134(11)
C10 0.037(2) 0.035(2) 0.0193(14) -0.0079(12) 0.0044(12) -0.0195(13)
C11 0.0305(15) 0.0256(14) 0.0273(15) 0.0053(12) -0.0058(12) -0.0120(12)
C12 0.0290(14) 0.0147(12) 0.032(2) -0.0051(11) 0.0036(12) -0.0086(11)
C13 0.0265(14) 0.0262(13) 0.0269(15) -0.0065(11) -0.0028(11) -0.0141(12)
C14 0.0205(13) 0.0288(14) 0.034(2) -0.0078(12) 0.0052(12) -0.0120(12)
C15 0.0259(14) 0.036(2) 0.0245(15) -0.0164(12) 0.0105(12) -0.0100(12)
C16 0.037(2) 0.0187(13) 0.0213(14) -0.0091(11) 0.0025(12) -0.0033(12)
C17 0.038(2) 0.0278(14) 0.028(2) -0.0165(12) 0.0074(13) -0.0181(13)
C18 0.038(2) 0.0307(15) 0.0204(14) -0.0118(12) -0.0078(12) -0.0089(13)
C19 0.051(2) 0.0278(14) 0.0154(13) -0.0080(11) 0.0080(13) -0.0203(14)
C20 0.0207(13) 0.0185(12) 0.0213(13) -0.0005(10) -0.0008(11) -0.0080(11)
C21 0.0192(13) 0.0213(13) 0.0149(13) -0.0006(10) -0.0006(10) -0.0048(11)
C22 0.0202(13) 0.0173(12) 0.0188(13) -0.0040(10) 0.0020(10) -0.0080(10)
 
_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 C20 1.863(3) . ?
Ru1 C22 2.025(2) . ?
Ru1 C1 2.112(2) . ?
Ru1 C5 2.246(2) . ?
Ru1 C6 2.264(2) . ?
Ru1 C9 2.287(2) . ?
Ru1 C8 2.306(2) . ?
Ru1 C7 2.311(2) . ?
Ru1 Ru2 2.8606(7) . ?
Ru2 C21 1.862(3) . ?
Ru2 C22 2.070(2) . ?
Ru2 C2 2.105(2) . ?
Ru2 C19 2.222(3) . ?
Ru2 C15 2.236(3) . ?
Ru2 C16 2.272(2) . ?
Ru2 C18 2.281(3) . ?
Ru2 C17 2.299(3) . ?
O1 C20 1.152(3) . ?
O2 C21 1.144(3) . ?
O3 C22 1.174(3) . ?
F1 C3 1.350(3) . ?
F2 C3 1.343(3) . ?
F3 C3 1.356(3) . ?
F4 C4 1.340(3) . ?
F5 C4 1.354(3) . ?
F6 C4 1.349(3) . ?
C1 C2 1.313(3) . ?
C1 C3 1.503(3) . ?
C2 C4 1.504(3) . ?
C5 C9 1.436(3) . ?
C5 C6 1.444(3) . ?
C5 C10 1.504(3) . ?
C6 C7 1.423(3) . ?
C6 C11 1.509(3) . ?
C7 C8 1.430(3) . ?
C7 C12 1.504(3) . ?
C8 C9 1.428(3) . ?
C8 C13 1.510(3) . ?
C9 C14 1.500(3) . ?
C15 C16 1.395(4) . ?
C15 C19 1.432(4) . ?
C16 C17 1.425(4) . ?
C17 C18 1.409(4) . ?
C18 C19 1.411(4) . ?
 
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
C20 Ru1 C22 84.45(10) . . ?
C20 Ru1 C1 83.97(10) . . ?
C22 Ru1 C1 108.93(9) . . ?
C20 Ru1 C5 93.51(10) . . ?
C22 Ru1 C5 127.79(9) . . ?
C1 Ru1 C5 122.76(9) . . ?
C20 Ru1 C6 106.44(10) . . ?
C22 Ru1 C6 93.47(9) . . ?
C1 Ru1 C6 156.30(9) . . ?
C5 Ru1 C6 37.34(8) . . ?
C20 Ru1 C9 116.46(10) . . ?
C22 Ru1 C9 150.28(9) . . ?
C1 Ru1 C9 94.80(9) . . ?
C5 Ru1 C9 36.92(8) . . ?
C6 Ru1 C9 61.51(9) . . ?
C20 Ru1 C8 152.35(10) . . ?
C22 Ru1 C8 119.18(9) . . ?
C1 Ru1 C8 99.88(9) . . ?
C5 Ru1 C8 61.23(9) . . ?
C6 Ru1 C8 61.08(9) . . ?
C9 Ru1 C8 36.23(8) . . ?
C20 Ru1 C7 141.99(9) . . ?
C22 Ru1 C7 90.17(9) . . ?
C1 Ru1 C7 132.82(9) . . ?
C5 Ru1 C7 60.89(9) . . ?
C6 Ru1 C7 36.23(9) . . ?
C9 Ru1 C7 60.25(9) . . ?
C8 Ru1 C7 36.09(8) . . ?
C20 Ru1 Ru2 101.54(8) . . ?
C22 Ru1 Ru2 46.33(7) . . ?
C1 Ru1 Ru2 68.41(7) . . ?
C5 Ru1 Ru2 162.46(6) . . ?
C6 Ru1 Ru2 127.66(7) . . ?
C9 Ru1 Ru2 136.79(6) . . ?
C8 Ru1 Ru2 105.34(6) . . ?
C7 Ru1 Ru2 101.57(6) . . ?
C21 Ru2 C22 84.89(10) . . ?
C21 Ru2 C2 84.36(10) . . ?
C22 Ru2 C2 108.55(9) . . ?
C21 Ru2 C19 98.91(11) . . ?
C22 Ru2 C19 142.49(10) . . ?
C2 Ru2 C19 108.96(10) . . ?
C21 Ru2 C15 97.60(11) . . ?
C22 Ru2 C15 105.04(10) . . ?
C2 Ru2 C15 146.38(10) . . ?
C19 Ru2 C15 37.46(9) . . ?
C21 Ru2 C16 127.42(10) . . ?
C22 Ru2 C16 86.94(9) . . ?
C2 Ru2 C16 146.55(10) . . ?
C19 Ru2 C16 61.04(10) . . ?
C15 Ru2 C16 36.06(10) . . ?
C21 Ru2 C18 130.63(10) . . ?
C22 Ru2 C18 141.25(10) . . ?
C2 Ru2 C18 92.16(10) . . ?
C19 Ru2 C18 36.51(10) . . ?
C15 Ru2 C18 61.15(10) . . ?
C16 Ru2 C18 60.35(10) . . ?
C21 Ru2 C17 157.46(10) . . ?
C22 Ru2 C17 105.43(10) . . ?
C2 Ru2 C17 110.24(9) . . ?
C19 Ru2 C17 60.66(10) . . ?
C15 Ru2 C17 60.64(10) . . ?
C16 Ru2 C17 36.32(9) . . ?
C18 Ru2 C17 35.83(9) . . ?
C21 Ru2 Ru1 100.59(8) . . ?
C22 Ru2 Ru1 45.06(7) . . ?
C2 Ru2 Ru1 68.49(7) . . ?
C19 Ru2 Ru1 159.92(8) . . ?
C15 Ru2 Ru1 142.41(7) . . ?
C16 Ru2 Ru1 109.37(7) . . ?
C18 Ru2 Ru1 123.75(8) . . ?
C17 Ru2 Ru1 100.77(7) . . ?
C2 C1 C3 125.9(2) . . ?
C2 C1 Ru1 111.3(2) . . ?
C3 C1 Ru1 122.3(2) . . ?
C1 C2 C4 126.7(2) . . ?
C1 C2 Ru2 111.7(2) . . ?
C4 C2 Ru2 120.9(2) . . ?
F2 C3 F1 105.2(2) . . ?
F2 C3 F3 105.7(2) . . ?
F1 C3 F3 106.1(2) . . ?
F2 C3 C1 113.6(2) . . ?
F1 C3 C1 112.7(2) . . ?
F3 C3 C1 112.8(2) . . ?
F4 C4 F6 104.9(2) . . ?
F4 C4 F5 105.8(2) . . ?
F6 C4 F5 104.1(2) . . ?
F4 C4 C2 114.7(2) . . ?
F6 C4 C2 114.2(2) . . ?
F5 C4 C2 112.1(2) . . ?
C9 C5 C6 107.8(2) . . ?
C9 C5 C10 126.0(2) . . ?
C6 C5 C10 125.8(2) . . ?
C9 C5 Ru1 73.09(13) . . ?
C6 C5 Ru1 72.00(13) . . ?
C10 C5 Ru1 125.6(2) . . ?
C7 C6 C5 107.3(2) . . ?
C7 C6 C11 125.1(2) . . ?
C5 C6 C11 127.1(2) . . ?
C7 C6 Ru1 73.67(13) . . ?
C5 C6 Ru1 70.67(13) . . ?
C11 C6 Ru1 127.2(2) . . ?
C6 C7 C8 109.0(2) . . ?
C6 C7 C12 122.6(2) . . ?
C8 C7 C12 127.9(2) . . ?
C6 C7 Ru1 70.10(13) . . ?
C8 C7 Ru1 71.77(13) . . ?
C12 C7 Ru1 130.9(2) . . ?
C9 C8 C7 107.7(2) . . ?
C9 C8 C13 123.4(2) . . ?
C7 C8 C13 128.4(2) . . ?
C9 C8 Ru1 71.18(13) . . ?
C7 C8 Ru1 72.14(13) . . ?
C13 C8 Ru1 128.1(2) . . ?
C8 C9 C5 108.1(2) . . ?
C8 C9 C14 124.7(2) . . ?
C5 C9 C14 126.1(2) . . ?
C8 C9 Ru1 72.59(13) . . ?
C5 C9 Ru1 69.99(13) . . ?
C14 C9 Ru1 132.5(2) . . ?
C16 C15 C19 107.7(2) . . ?
C16 C15 Ru2 73.36(15) . . ?
C19 C15 Ru2 70.75(14) . . ?
C15 C16 C17 108.6(2) . . ?
C15 C16 Ru2 70.58(14) . . ?
C17 C16 Ru2 72.88(14) . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 Ru2 71.38(15) . . ?
C16 C17 Ru2 70.80(15) . . ?
C17 C18 C19 108.2(2) . . ?
C17 C18 Ru2 72.80(15) . . ?
C19 C18 Ru2 69.49(15) . . ?
C18 C19 C15 107.8(2) . . ?
C18 C19 Ru2 74.0(2) . . ?
C15 C19 Ru2 71.79(14) . . ?
O1 C20 Ru1 177.9(2) . . ?
O2 C21 Ru2 177.0(2) . . ?
O3 C22 Ru1 137.3(2) . . ?
O3 C22 Ru2 134.0(2) . . ?
Ru1 C22 Ru2 88.62(9) . . ?
 
_refine_diff_density_max    0.514
_refine_diff_density_min   -0.437
_refine_diff_density_rms    0.076

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