# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 186/1510
     
 
data_bj9635 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C32 H18 Cl2 O14 Ru6' 
_chemical_formula_weight          1303.78 
_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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.433(2) 
_cell_length_b                    17.780(2) 
_cell_length_c                    9.4670(10) 
_cell_angle_alpha                 95.940(10) 
_cell_angle_beta                  97.710(10) 
_cell_angle_gamma                 102.340(10) 
_cell_volume                      1845.5(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.346 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1240 
_exptl_absorpt_coefficient_mu     2.604 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5107 
_diffrn_reflns_av_R_equivalents   0.0268 
_diffrn_reflns_av_sigmaI/netI     0.0714 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          2.63 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              4815 
_reflns_number_observed           3262 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 40 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^)+(0.0610P)^2^+28.2645P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4775 
_refine_ls_number_parameters      322 
_refine_ls_number_restraints      7 
_refine_ls_R_factor_all           0.0994 
_refine_ls_R_factor_obs           0.0502 
_refine_ls_wR_factor_all          0.1979 
_refine_ls_wR_factor_obs          0.1229 
_refine_ls_goodness_of_fit_all    1.051 
_refine_ls_goodness_of_fit_obs    1.077 
_refine_ls_restrained_S_all       1.416 
_refine_ls_restrained_S_obs       1.077 
_refine_ls_shift/esd_max          -0.064 
_refine_ls_shift/esd_mean         0.003 
 
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 0.78184(9) 0.24278(6) -0.65844(11) 0.0120(3) Uani 1 d . . 
Ru2 Ru 0.63929(10) 0.16511(6) -0.46338(11) 0.0125(3) Uani 1 d . . 
Ru3 Ru 0.53349(10) 0.24978(6) -0.66912(11) 0.0136(3) Uani 1 d . . 
Ru4 Ru 0.73162(10) 0.38968(6) -0.55939(11) 0.0152(3) Uani 1 d . . 
Ru5 Ru 0.83821(10) 0.30480(6) -0.35849(11) 0.0145(3) Uani 1 d . . 
Ru6 Ru 0.58313(10) 0.31116(6) -0.37188(11) 0.0145(3) Uani 1 d . . 
C1 C 0.6893(12) 0.2759(8) -0.5200(14) 0.014(3) Uiso 1 d . . 
C21 C 0.5589(11) 0.1178(7) -0.3207(13) 0.010(3) Uiso 1 d . . 
O21 O 0.5122(10) 0.0886(6) -0.2353(10) 0.031(3) Uani 1 d . . 
C22 C 0.6852(12) 0.0715(8) -0.5087(14) 0.017(3) Uiso 1 d . . 
O22 O 0.7126(10) 0.0136(6) -0.5334(11) 0.032(3) Uani 1 d . . 
C23 C 0.4880(12) 0.1373(8) -0.6236(14) 0.015(3) Uiso 1 d . . 
O23 O 0.4122(9) 0.0814(6) -0.6690(10) 0.025(2) Uani 1 d . . 
C31 C 0.3808(13) 0.2741(8) -0.6701(14) 0.020(3) Uiso 1 d . . 
O31 O 0.2923(9) 0.2943(6) -0.6720(12) 0.034(3) Uani 1 d . . 
C32 C 0.4976(12) 0.2217(8) -0.8726(15) 0.017(3) Uiso 1 d . . 
O32 O 0.4698(9) 0.2067(6) -0.9936(10) 0.031(3) Uani 1 d . . 
C41 C 0.8689(14) 0.4310(9) -0.6445(16) 0.027(4) Uiso 1 d . . 
O41 O 0.9537(10) 0.4579(6) -0.6908(12) 0.040(3) Uani 1 d . . 
C42 C 0.6132(14) 0.4077(9) -0.7106(16) 0.027(4) Uiso 1 d . . 
O42 O 0.5520(11) 0.4301(6) -0.7941(11) 0.041(3) Uani 1 d . . 
C43 C 0.7505(13) 0.4840(9) -0.4292(16) 0.027(4) Uiso 1 d . . 
O43 O 0.7676(10) 0.5389(6) -0.3505(12) 0.037(3) Uani 1 d . . 
C51 C 0.9962(14) 0.3342(9) -0.4013(16) 0.027(4) Uiso 1 d . . 
O51 O 1.0937(9) 0.3545(7) -0.4237(11) 0.040(3) Uani 1 d . . 
C52 C 0.8871(13) 0.3790(9) -0.1907(16) 0.026(3) Uiso 1 d . . 
O52 O 0.9195(11) 0.4253(7) -0.0912(12) 0.054(4) Uani 1 d . . 
C53 C 0.8560(13) 0.2148(8) -0.2615(15) 0.021(3) Uiso 1 d . . 
O53 O 0.8857(10) 0.1744(6) -0.1904(12) 0.036(3) Uani 1 d . . 
C61 C 0.6313(13) 0.3432(8) -0.1703(16) 0.024(3) Uiso 1 d . . 
O61 O 0.6559(10) 0.3594(7) -0.0473(11) 0.041(3) Uani 1 d . . 
C62 C 0.4330(14) 0.2436(9) -0.3487(15) 0.025(3) Uiso 1 d . . 
O62 O 0.3441(10) 0.2053(6) -0.3383(12) 0.038(3) Uani 1 d . . 
C63 C 0.4993(13) 0.3911(8) -0.4024(15) 0.022(3) Uiso 1 d . . 
O63 O 0.4459(11) 0.4379(7) -0.4182(12) 0.042(3) Uani 1 d . . 
C1C C 0.8430(11) 0.1372(7) -0.7296(13) 0.015(3) Uiso 1 d . . 
H1CA H 0.8279(11) 0.0938(7) -0.6767(13) 0.080 Uiso 1 d R . 
C2C C 0.9538(12) 0.1945(8) -0.6873(14) 0.020(3) Uiso 1 d . . 
C3C C 0.9620(12) 0.2679(8) -0.7426(14) 0.019(3) Uiso 1 d . . 
H3CA H 1.0251(12) 0.3121(8) -0.6981(14) 0.080 Uiso 1 d R . 
C4C C 0.8674(11) 0.2766(8) -0.8468(13) 0.016(3) Uiso 1 d . . 
H4CA H 0.8675(11) 0.3269(8) -0.8752(13) 0.080 Uiso 1 d R . 
C5C C 0.7670(11) 0.2141(7) -0.9001(13) 0.011(3) Uiso 1 d . . 
H5CA H 0.6988(11) 0.2237(7) -0.9606(13) 0.080 Uiso 1 d R . 
C6C C 0.7522(12) 0.1440(8) -0.8404(14) 0.017(3) Uiso 1 d . . 
C7C C 0.6594(12) 0.0710(8) -0.9120(14) 0.019(3) Uiso 1 d . . 
H7CA H 0.5915(12) 0.0851(8) -0.9650(14) 0.080 Uiso 1 d R . 
H7CB H 0.6304(12) 0.0413(8) -0.8392(14) 0.080 Uiso 1 d R . 
C8C C 0.7172(13) 0.0202(8) -1.0156(15) 0.023(3) Uiso 1 d . . 
H8CA H 0.7433(13) 0.0488(8) -1.0910(15) 0.080 Uiso 1 d R . 
H8CB H 0.6583(13) -0.0263(8) -1.0588(15) 0.080 Uiso 1 d R . 
C9C C 0.8242(12) -0.0012(8) -0.9300(14) 0.019(3) Uiso 1 d . . 
C10C C 0.8070(14) -0.0672(9) -0.8592(16) 0.031(4) Uiso 1 d . . 
H10A H 0.7317(14) -0.1056(9) -0.8829(16) 0.080 Uiso 1 d R . 
C11C C 0.8971(13) -0.0773(9) -0.7555(16) 0.028(4) Uiso 1 d . . 
H11A H 0.8877(13) -0.1251(9) -0.7148(16) 0.080 Uiso 1 d R . 
C12C C 1.0029(13) -0.0186(8) -0.7091(15) 0.025(3) Uiso 1 d . . 
H12A H 1.0623(13) -0.0239(8) -0.6312(15) 0.080 Uiso 1 d R . 
C13C C 1.0213(13) 0.0484(8) -0.7775(15) 0.022(3) Uiso 1 d . . 
C14C C 0.9354(13) 0.0529(9) -0.8958(16) 0.028(4) Uiso 1 d . . 
H14A H 0.9543(13) 0.0938(9) -0.9537(16) 0.080 Uiso 1 d R . 
C15C C 1.1145(13) 0.1218(8) -0.7094(15) 0.024(3) Uiso 1 d . . 
H15A H 1.1414(13) 0.1513(8) -0.7833(15) 0.080 Uiso 1 d R . 
H15B H 1.1836(13) 0.1081(8) -0.6579(15) 0.080 Uiso 1 d R . 
C16C C 1.0569(13) 0.1722(8) -0.6037(15) 0.024(3) Uiso 1 d . . 
H16A H 1.0296(13) 0.1430(8) -0.5297(15) 0.080 Uiso 1 d R . 
H16B H 1.1164(13) 0.2181(8) -0.5589(15) 0.080 Uiso 1 d R . 
C4S C 1.2563(21) 0.3704(11) 0.0243(24) 0.093(2) Uiso 1 d D . 
Cl1 Cl 1.1599(6) 0.2816(4) -0.0412(8) 0.093(2) Uiso 1 d D . 
Cl21 Cl 1.3207(13) 0.4095(8) -0.1143(15) 0.093(2) Uiso 0.50 d PD . 
Cl23 Cl 1.1948(27) 0.4438(13) -0.0380(31) 0.093(2) Uiso 0.25 d PD . 
Cl22 Cl 1.2718(29) 0.4366(14) -0.0870(30) 0.093(2) Uiso 0.25 d PD . 
 
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 0.0138(6) 0.0141(6) 0.0095(6) 0.0050(4) 0.0035(4) 0.0035(5) 
Ru2 0.0163(6) 0.0119(6) 0.0107(6) 0.0068(4) 0.0035(5) 0.0026(5) 
Ru3 0.0145(6) 0.0162(6) 0.0111(6) 0.0061(5) 0.0021(5) 0.0040(5) 
Ru4 0.0216(7) 0.0113(6) 0.0136(6) 0.0060(5) 0.0049(5) 0.0025(5) 
Ru5 0.0163(6) 0.0155(6) 0.0106(6) 0.0042(5) 0.0009(5) 0.0010(5) 
Ru6 0.0201(6) 0.0141(6) 0.0121(6) 0.0051(5) 0.0077(5) 0.0054(5) 
O21 0.046(7) 0.034(6) 0.019(5) 0.016(5) 0.009(5) 0.012(5) 
O22 0.040(7) 0.031(6) 0.033(6) 0.015(5) 0.018(5) 0.011(5) 
O23 0.035(6) 0.028(6) 0.017(5) 0.009(4) 0.002(5) 0.012(5) 
O31 0.017(6) 0.032(6) 0.052(7) 0.007(5) 0.005(5) 0.009(5) 
O32 0.032(6) 0.044(7) 0.019(6) 0.011(5) 0.004(5) 0.007(5) 
O41 0.037(7) 0.031(6) 0.058(8) 0.009(6) 0.037(6) 0.001(5) 
O42 0.056(8) 0.038(7) 0.027(6) 0.009(5) -0.003(6) 0.015(6) 
O43 0.042(7) 0.020(6) 0.044(7) -0.007(5) 0.012(5) 0.001(5) 
O51 0.024(6) 0.059(8) 0.027(6) 0.001(5) 0.006(5) -0.009(5) 
O52 0.051(8) 0.052(8) 0.039(7) -0.016(6) 0.023(6) -0.033(6) 
O53 0.041(7) 0.036(7) 0.041(7) 0.023(5) 0.000(5) 0.022(6) 
O61 0.048(7) 0.054(8) 0.018(6) 0.002(5) 0.006(5) 0.003(6) 
O62 0.031(7) 0.044(7) 0.044(7) 0.025(6) 0.020(5) 0.000(6) 
O63 0.060(8) 0.042(7) 0.041(7) 0.023(6) 0.024(6) 0.032(6) 
 
_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 C1 1.914(13) . ? 
Ru1 C1C 2.213(13) . ? 
Ru1 C4C 2.222(13) . ? 
Ru1 C6C 2.265(13) . ? 
Ru1 C5C 2.267(12) . ? 
Ru1 C3C 2.280(13) . ? 
Ru1 C2C 2.344(14) . ? 
Ru1 Ru3 2.857(2) . ? 
Ru1 Ru5 2.8726(15) . ? 
Ru1 Ru4 2.882(2) . ? 
Ru1 Ru2 2.889(2) . ? 
Ru2 C22 1.875(14) . ? 
Ru2 C21 1.901(13) . ? 
Ru2 C23 2.077(13) . ? 
Ru2 C1 2.077(13) . ? 
Ru2 Ru3 2.8768(15) . ? 
Ru2 Ru6 2.881(2) . ? 
Ru2 Ru5 2.966(2) . ? 
Ru3 C31 1.886(14) . ? 
Ru3 C32 1.905(14) . ? 
Ru3 C1 2.054(13) . ? 
Ru3 C23 2.061(14) . ? 
Ru3 Ru6 2.8465(15) . ? 
Ru3 Ru4 2.970(2) . ? 
Ru4 C41 1.90(2) . ? 
Ru4 C43 1.93(2) . ? 
Ru4 C42 1.94(2) . ? 
Ru4 C1 2.062(13) . ? 
Ru4 Ru5 2.853(2) . ? 
Ru4 Ru6 2.879(2) . ? 
Ru5 C51 1.88(2) . ? 
Ru5 C52 1.89(2) . ? 
Ru5 C53 1.959(15) . ? 
Ru5 C1 2.065(13) . ? 
Ru5 Ru6 2.929(2) . ? 
Ru6 C63 1.901(15) . ? 
Ru6 C61 1.905(15) . ? 
Ru6 C62 1.93(2) . ? 
Ru6 C1 2.105(13) . ? 
C21 O21 1.14(2) . ? 
C22 O22 1.15(2) . ? 
C23 O23 1.17(2) . ? 
C31 O31 1.14(2) . ? 
C32 O32 1.13(2) . ? 
C41 O41 1.15(2) . ? 
C42 O42 1.14(2) . ? 
C43 O43 1.13(2) . ? 
C51 O51 1.15(2) . ? 
C52 O52 1.15(2) . ? 
C53 O53 1.11(2) . ? 
C61 O61 1.15(2) . ? 
C62 O62 1.12(2) . ? 
C63 O63 1.14(2) . ? 
C1C C6C 1.41(2) . ? 
C1C C2C 1.42(2) . ? 
C2C C3C 1.45(2) . ? 
C2C C16C 1.48(2) . ? 
C3C C4C 1.41(2) . ? 
C4C C5C 1.41(2) . ? 
C5C C6C 1.41(2) . ? 
C6C C7C 1.52(2) . ? 
C7C C8C 1.57(2) . ? 
C8C C9C 1.52(2) . ? 
C9C C14C 1.40(2) . ? 
C9C C10C 1.40(2) . ? 
C10C C11C 1.38(2) . ? 
C11C C12C 1.40(2) . ? 
C12C C13C 1.40(2) . ? 
C13C C14C 1.41(2) . ? 
C13C C15C 1.52(2) . ? 
C15C C16C 1.58(2) . ? 
C4S Cl22 1.66(2) . ? 
C4S Cl1 1.72(2) . ? 
C4S Cl21 1.73(2) . ? 
C4S Cl23 1.73(2) . ? 
Cl21 Cl22 0.86(3) . ? 
Cl21 Cl23 1.88(3) . ? 
Cl23 Cl22 1.07(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 
C1 Ru1 C1C 138.4(5) . . ? 
C1 Ru1 C4C 143.2(5) . . ? 
C1C Ru1 C4C 78.1(5) . . ? 
C1 Ru1 C6C 136.2(5) . . ? 
C1C Ru1 C6C 36.6(5) . . ? 
C4C Ru1 C6C 66.3(5) . . ? 
C1 Ru1 C5C 139.5(5) . . ? 
C1C Ru1 C5C 65.1(5) . . ? 
C4C Ru1 C5C 36.6(4) . . ? 
C6C Ru1 C5C 36.2(5) . . ? 
C1 Ru1 C3C 145.7(5) . . ? 
C1C Ru1 C3C 66.2(5) . . ? 
C4C Ru1 C3C 36.4(5) . . ? 
C6C Ru1 C3C 78.1(5) . . ? 
C5C Ru1 C3C 65.3(5) . . ? 
C1 Ru1 C2C 144.2(5) . . ? 
C1C Ru1 C2C 36.3(5) . . ? 
C4C Ru1 C2C 65.2(5) . . ? 
C6C Ru1 C2C 65.2(5) . . ? 
C5C Ru1 C2C 75.9(4) . . ? 
C3C Ru1 C2C 36.4(5) . . ? 
C1 Ru1 Ru3 45.9(4) . . ? 
C1C Ru1 Ru3 124.4(3) . . ? 
C4C Ru1 Ru3 116.4(3) . . ? 
C6C Ru1 Ru3 97.1(3) . . ? 
C5C Ru1 Ru3 94.5(3) . . ? 
C3C Ru1 Ru3 152.1(3) . . ? 
C2C Ru1 Ru3 160.6(3) . . ? 
C1 Ru1 Ru5 45.9(4) . . ? 
C1C Ru1 Ru5 118.4(3) . . ? 
C4C Ru1 Ru5 132.1(3) . . ? 
C6C Ru1 Ru5 151.8(3) . . ? 
C5C Ru1 Ru5 168.6(3) . . ? 
C3C Ru1 Ru5 105.4(3) . . ? 
C2C Ru1 Ru5 100.6(3) . . ? 
Ru3 Ru1 Ru5 91.83(4) . . ? 
C1 Ru1 Ru4 45.6(4) . . ? 
C1C Ru1 Ru4 173.3(3) . . ? 
C4C Ru1 Ru4 98.7(3) . . ? 
C6C Ru1 Ru4 147.2(3) . . ? 
C5C Ru1 Ru4 115.7(3) . . ? 
C3C Ru1 Ru4 107.8(3) . . ? 
C2C Ru1 Ru4 137.0(3) . . ? 
Ru3 Ru1 Ru4 62.33(4) . . ? 
Ru5 Ru1 Ru4 59.43(4) . . ? 
C1 Ru1 Ru2 45.9(4) . . ? 
C1C Ru1 Ru2 92.7(3) . . ? 
C4C Ru1 Ru2 165.7(3) . . ? 
C6C Ru1 Ru2 99.8(3) . . ? 
C5C Ru1 Ru2 129.4(3) . . ? 
C3C Ru1 Ru2 147.7(3) . . ? 
C2C Ru1 Ru2 113.2(3) . . ? 
Ru3 Ru1 Ru2 60.08(4) . . ? 
Ru5 Ru1 Ru2 61.96(4) . . ? 
Ru4 Ru1 Ru2 91.50(4) . . ? 
C22 Ru2 C21 87.6(5) . . ? 
C22 Ru2 C23 94.0(5) . . ? 
C21 Ru2 C23 95.6(5) . . ? 
C22 Ru2 C1 133.9(5) . . ? 
C21 Ru2 C1 137.4(5) . . ? 
C23 Ru2 C1 91.2(5) . . ? 
C22 Ru2 Ru3 125.1(4) . . ? 
C21 Ru2 Ru3 124.6(4) . . ? 
C23 Ru2 Ru3 45.7(4) . . ? 
C1 Ru2 Ru3 45.5(4) . . ? 
C22 Ru2 Ru6 175.2(4) . . ? 
C21 Ru2 Ru6 91.0(4) . . ? 
C23 Ru2 Ru6 90.7(4) . . ? 
C1 Ru2 Ru6 46.9(4) . . ? 
Ru3 Ru2 Ru6 59.25(4) . . ? 
C22 Ru2 Ru1 92.7(4) . . ? 
C21 Ru2 Ru1 174.4(4) . . ? 
C23 Ru2 Ru1 89.9(4) . . ? 
C1 Ru2 Ru1 41.4(4) . . ? 
Ru3 Ru2 Ru1 59.41(4) . . ? 
Ru6 Ru2 Ru1 88.28(4) . . ? 
C22 Ru2 Ru5 116.6(4) . . ? 
C21 Ru2 Ru5 116.2(4) . . ? 
C23 Ru2 Ru5 135.3(4) . . ? 
C1 Ru2 Ru5 44.1(4) . . ? 
Ru3 Ru2 Ru5 89.56(4) . . ? 
Ru6 Ru2 Ru5 60.10(4) . . ? 
Ru1 Ru2 Ru5 58.75(4) . . ? 
C31 Ru3 C32 89.9(6) . . ? 
C31 Ru3 C1 133.0(5) . . ? 
C32 Ru3 C1 134.6(5) . . ? 
C31 Ru3 C23 98.6(6) . . ? 
C32 Ru3 C23 94.9(5) . . ? 
C1 Ru3 C23 92.3(5) . . ? 
C31 Ru3 Ru6 86.3(4) . . ? 
C32 Ru3 Ru6 172.6(4) . . ? 
C1 Ru3 Ru6 47.6(4) . . ? 
C23 Ru3 Ru6 92.0(4) . . ? 
C31 Ru3 Ru1 169.6(4) . . ? 
C32 Ru3 Ru1 93.0(4) . . ? 
C1 Ru3 Ru1 42.0(4) . . ? 
C23 Ru3 Ru1 91.1(4) . . ? 
Ru6 Ru3 Ru1 89.59(4) . . ? 
C31 Ru3 Ru2 124.7(4) . . ? 
C32 Ru3 Ru2 126.8(4) . . ? 
C1 Ru3 Ru2 46.2(4) . . ? 
C23 Ru3 Ru2 46.2(4) . . ? 
Ru6 Ru3 Ru2 60.45(4) . . ? 
Ru1 Ru3 Ru2 60.51(4) . . ? 
C31 Ru3 Ru4 110.6(4) . . ? 
C32 Ru3 Ru4 116.4(4) . . ? 
C1 Ru3 Ru4 43.9(4) . . ? 
C23 Ru3 Ru4 136.1(4) . . ? 
Ru6 Ru3 Ru4 59.29(4) . . ? 
Ru1 Ru3 Ru4 59.25(4) . . ? 
Ru2 Ru3 Ru4 89.97(4) . . ? 
C41 Ru4 C43 93.3(6) . . ? 
C41 Ru4 C42 95.3(6) . . ? 
C43 Ru4 C42 98.9(6) . . ? 
C41 Ru4 C1 122.7(6) . . ? 
C43 Ru4 C1 129.1(6) . . ? 
C42 Ru4 C1 110.8(6) . . ? 
C41 Ru4 Ru5 100.1(4) . . ? 
C43 Ru4 Ru5 97.1(4) . . ? 
C42 Ru4 Ru5 157.0(4) . . ? 
C1 Ru4 Ru5 46.3(4) . . ? 
C41 Ru4 Ru6 161.4(4) . . ? 
C43 Ru4 Ru6 87.4(5) . . ? 
C42 Ru4 Ru6 102.9(4) . . ? 
C1 Ru4 Ru6 46.9(4) . . ? 
Ru5 Ru4 Ru6 61.45(4) . . ? 
C41 Ru4 Ru1 83.3(4) . . ? 
C43 Ru4 Ru1 155.7(4) . . ? 
C42 Ru4 Ru1 105.4(4) . . ? 
C1 Ru4 Ru1 41.5(4) . . ? 
Ru5 Ru4 Ru1 60.11(4) . . ? 
Ru6 Ru4 Ru1 88.45(4) . . ? 
C41 Ru4 Ru3 128.4(4) . . ? 
C43 Ru4 Ru3 135.8(4) . . ? 
C42 Ru4 Ru3 67.1(4) . . ? 
C1 Ru4 Ru3 43.7(4) . . ? 
Ru5 Ru4 Ru3 89.93(4) . . ? 
Ru6 Ru4 Ru3 58.21(4) . . ? 
Ru1 Ru4 Ru3 58.42(4) . . ? 
C51 Ru5 C52 88.4(6) . . ? 
C51 Ru5 C53 99.0(6) . . ? 
C52 Ru5 C53 95.9(6) . . ? 
C51 Ru5 C1 120.9(6) . . ? 
C52 Ru5 C1 134.6(6) . . ? 
C53 Ru5 C1 110.9(5) . . ? 
C51 Ru5 Ru4 95.6(5) . . ? 
C52 Ru5 Ru4 102.1(4) . . ? 
C53 Ru5 Ru4 157.1(4) . . ? 
C1 Ru5 Ru4 46.2(4) . . ? 
C51 Ru5 Ru1 82.9(4) . . ? 
C52 Ru5 Ru1 159.4(5) . . ? 
C53 Ru5 Ru1 103.9(4) . . ? 
C1 Ru5 Ru1 41.7(4) . . ? 
Ru4 Ru5 Ru1 60.46(4) . . ? 
C51 Ru5 Ru6 155.0(5) . . ? 
C52 Ru5 Ru6 92.5(4) . . ? 
C53 Ru5 Ru6 105.8(4) . . ? 
C1 Ru5 Ru6 45.9(4) . . ? 
Ru4 Ru5 Ru6 59.72(4) . . ? 
Ru1 Ru5 Ru6 87.69(4) . . ? 
C51 Ru5 Ru2 131.9(4) . . ? 
C52 Ru5 Ru2 136.6(4) . . ? 
C53 Ru5 Ru2 66.6(4) . . ? 
C1 Ru5 Ru2 44.4(4) . . ? 
Ru4 Ru5 Ru2 90.53(4) . . ? 
Ru1 Ru5 Ru2 59.29(4) . . ? 
Ru6 Ru5 Ru2 58.52(4) . . ? 
C63 Ru6 C61 95.0(6) . . ? 
C63 Ru6 C62 89.3(6) . . ? 
C61 Ru6 C62 93.3(6) . . ? 
C63 Ru6 C1 121.5(6) . . ? 
C61 Ru6 C1 127.5(6) . . ? 
C62 Ru6 C1 120.8(6) . . ? 
C63 Ru6 Ru3 92.6(4) . . ? 
C61 Ru6 Ru3 172.2(4) . . ? 
C62 Ru6 Ru3 88.3(4) . . ? 
C1 Ru6 Ru3 46.1(4) . . ? 
C63 Ru6 Ru4 81.8(4) . . ? 
C61 Ru6 Ru4 117.1(4) . . ? 
C62 Ru6 Ru4 148.8(4) . . ? 
C1 Ru6 Ru4 45.7(4) . . ? 
Ru3 Ru6 Ru4 62.50(4) . . ? 
C63 Ru6 Ru2 151.6(4) . . ? 
C61 Ru6 Ru2 112.4(4) . . ? 
C62 Ru6 Ru2 82.0(4) . . ? 
C1 Ru6 Ru2 46.0(4) . . ? 
Ru3 Ru6 Ru2 60.29(4) . . ? 
Ru4 Ru6 Ru2 91.72(4) . . ? 
C63 Ru6 Ru5 132.9(4) . . ? 
C61 Ru6 Ru5 82.8(4) . . ? 
C62 Ru6 Ru5 137.7(4) . . ? 
C1 Ru6 Ru5 44.8(4) . . ? 
Ru3 Ru6 Ru5 90.89(4) . . ? 
Ru4 Ru6 Ru5 58.82(4) . . ? 
Ru2 Ru6 Ru5 61.38(4) . . ? 
Ru1 C1 Ru3 92.1(5) . . ? 
Ru1 C1 Ru4 92.9(6) . . ? 
Ru3 C1 Ru4 92.4(5) . . ? 
Ru1 C1 Ru5 92.3(5) . . ? 
Ru3 C1 Ru5 175.6(7) . . ? 
Ru4 C1 Ru5 87.5(5) . . ? 
Ru1 C1 Ru2 92.7(5) . . ? 
Ru3 C1 Ru2 88.3(5) . . ? 
Ru4 C1 Ru2 174.4(7) . . ? 
Ru5 C1 Ru2 91.5(5) . . ? 
Ru1 C1 Ru6 178.4(8) . . ? 
Ru3 C1 Ru6 86.4(5) . . ? 
Ru4 C1 Ru6 87.4(5) . . ? 
Ru5 C1 Ru6 89.2(5) . . ? 
Ru2 C1 Ru6 87.1(5) . . ? 
O21 C21 Ru2 178.7(11) . . ? 
O22 C22 Ru2 178.3(12) . . ? 
O23 C23 Ru3 136.5(10) . . ? 
O23 C23 Ru2 135.4(10) . . ? 
Ru3 C23 Ru2 88.1(5) . . ? 
O31 C31 Ru3 175.0(12) . . ? 
O32 C32 Ru3 175.7(12) . . ? 
O41 C41 Ru4 177.2(13) . . ? 
O42 C42 Ru4 169.4(13) . . ? 
O43 C43 Ru4 176.4(13) . . ? 
O51 C51 Ru5 177.5(13) . . ? 
O52 C52 Ru5 177.8(13) . . ? 
O53 C53 Ru5 165.7(13) . . ? 
O61 C61 Ru6 176.5(13) . . ? 
O62 C62 Ru6 178.0(13) . . ? 
O63 C63 Ru6 177.6(13) . . ? 
C6C C1C C2C 122.5(12) . . ? 
C6C C1C Ru1 73.7(7) . . ? 
C2C C1C Ru1 76.9(8) . . ? 
C1C C2C C3C 117.5(12) . . ? 
C1C C2C C16C 118.1(12) . . ? 
C3C C2C C16C 124.0(12) . . ? 
C1C C2C Ru1 66.8(7) . . ? 
C3C C2C Ru1 69.4(7) . . ? 
C16C C2C Ru1 141.7(10) . . ? 
C4C C3C C2C 119.2(12) . . ? 
C4C C3C Ru1 69.5(8) . . ? 
C2C C3C Ru1 74.2(8) . . ? 
C3C C4C C5C 120.9(12) . . ? 
C3C C4C Ru1 74.0(8) . . ? 
C5C C4C Ru1 73.4(7) . . ? 
C6C C5C C4C 121.0(11) . . ? 
C6C C5C Ru1 71.8(7) . . ? 
C4C C5C Ru1 70.0(7) . . ? 
C1C C6C C5C 117.9(12) . . ? 
C1C C6C C7C 118.5(12) . . ? 
C5C C6C C7C 122.2(11) . . ? 
C1C C6C Ru1 69.7(7) . . ? 
C5C C6C Ru1 72.0(7) . . ? 
C7C C6C Ru1 141.3(9) . . ? 
C6C C7C C8C 110.6(11) . . ? 
C9C C8C C7C 109.0(11) . . ? 
C14C C9C C10C 118.6(13) . . ? 
C14C C9C C8C 119.6(13) . . ? 
C10C C9C C8C 120.5(12) . . ? 
C11C C10C C9C 120.5(14) . . ? 
C10C C11C C12C 120.7(14) . . ? 
C11C C12C C13C 119.5(14) . . ? 
C12C C13C C14C 118.7(13) . . ? 
C12C C13C C15C 121.6(13) . . ? 
C14C C13C C15C 118.4(13) . . ? 
C9C C14C C13C 120.9(14) . . ? 
C13C C15C C16C 109.9(12) . . ? 
C2C C16C C15C 108.6(11) . . ? 
Cl22 C4S Cl1 117.1(16) . . ? 
Cl22 C4S Cl21 29.4(11) . . ? 
Cl1 C4S Cl21 109.4(13) . . ? 
Cl22 C4S Cl23 36.9(13) . . ? 
Cl1 C4S Cl23 109.8(15) . . ? 
Cl21 C4S Cl23 65.9(13) . . ? 
Cl22 Cl21 C4S 70.8(17) . . ? 
Cl22 Cl21 Cl23 15.3(16) . . ? 
C4S Cl21 Cl23 57.1(10) . . ? 
Cl22 Cl23 C4S 67.9(16) . . ? 
Cl22 Cl23 Cl21 12.2(12) . . ? 
C4S Cl23 Cl21 57.0(10) . . ? 
Cl21 Cl22 Cl23 152.6(27) . . ? 
Cl21 Cl22 C4S 79.8(19) . . ? 
Cl23 Cl22 C4S 75.2(17) . . ? 
 
_refine_diff_density_max    1.404 
_refine_diff_density_min   -1.588 
_refine_diff_density_rms    0.227 
 
data_ru622b 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C39 H24 O14 Ru6' 
_chemical_formula_weight          1323.00 
 
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            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    29.386(13) 
_cell_length_b                    15.601(6) 
_cell_length_c                    18.629(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.82(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      8293(6) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       30 
_cell_measurement_theta_max       50 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.119 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              5072 
_exptl_absorpt_coefficient_mu     2.195 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       291(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   'Nicolet R3v/m' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   90 
_diffrn_standards_decay_%         1% 
_diffrn_reflns_number             5247 
_diffrn_reflns_av_R_equivalents   0.0753 
_diffrn_reflns_av_sigmaI/netI     0.0772 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        31 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          3.52 
_diffrn_reflns_theta_max          22.50 
_reflns_number_total              5144 
_reflns_number_gt                 3134 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.1587P)^2^+239.1804P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5144 
_refine_ls_number_parameters      395 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1388 
_refine_ls_R_factor_gt            0.0951 
_refine_ls_wR_factor_ref          0.3092 
_refine_ls_wR_factor_gt           0.2550 
_refine_ls_goodness_of_fit_ref    1.122 
_refine_ls_restrained_S_all       1.122 
_refine_ls_shift/su_max           0.020 
_refine_ls_shift/su_mean          0.001 
 
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 0.20750(5) 0.10534(13) 0.71481(9) 0.0457(6) Uani 1 1 d . A . 
Ru2 Ru 0.13394(6) 0.20794(13) 0.74867(9) 0.0496(6) Uani 1 1 d . . . 
Ru3 Ru 0.15417(6) 0.22051(14) 0.60610(9) 0.0498(6) Uani 1 1 d . A . 
Ru4 Ru 0.14297(6) 0.03081(14) 0.58903(10) 0.0544(6) Uani 1 1 d . . . 
Ru5 Ru 0.12375(6) 0.02252(14) 0.73216(11) 0.0537(6) Uani 1 1 d . A . 
Ru6 Ru 0.07050(6) 0.13855(14) 0.61968(10) 0.0527(6) Uani 1 1 d . A . 
C0 C 0.1415(7) 0.1201(15) 0.6693(11) 0.049(6) Uani 1 1 d . A . 
C25 C 0.0836(8) 0.2614(18) 0.7807(14) 0.062(7) Uani 1 1 d . A . 
O25 O 0.0535(7) 0.2879(16) 0.7988(14) 0.106(8) Uani 1 1 d . . . 
C26 C 0.1692(17) 0.278(4) 0.826(3) 0.051(13) Uiso 0.50 1 d P A 1 
O26 O 0.1953(13) 0.315(3) 0.874(2) 0.069(10) Uiso 0.50 1 d P A 1 
C26' C 0.1749(14) 0.237(3) 0.832(2) 0.036(10) Uiso 0.50 1 d P A 2 
O26' O 0.1974(11) 0.267(2) 0.8888(19) 0.060(9) Uiso 0.50 1 d P A 2 
C27 C 0.1505(9) 0.3059(18) 0.6885(14) 0.058(6) Uani 1 1 d . A . 
O27 O 0.1535(8) 0.3785(16) 0.6928(12) 0.093(6) Uani 1 1 d . . . 
C31 C 0.1156(7) 0.276(2) 0.5301(15) 0.074(8) Uani 1 1 d . . . 
O31 O 0.0916(6) 0.3149(16) 0.4813(13) 0.102(8) Uani 1 1 d . A . 
C32 C 0.2080(9) 0.2753(17) 0.5858(13) 0.058(6) Uani 1 1 d . . . 
O32 O 0.2381(6) 0.3100(15) 0.5715(10) 0.093(7) Uani 1 1 d . A . 
C41 C 0.0925(9) -0.0404(19) 0.5386(15) 0.068(7) Uani 1 1 d . A . 
O41 O 0.0649(8) -0.0924(14) 0.5114(13) 0.104(8) Uani 1 1 d . . . 
C42 C 0.1879(10) -0.058(2) 0.5941(15) 0.076(8) Uani 1 1 d . A . 
O42 O 0.2102(8) -0.1176(17) 0.5945(18) 0.128(10) Uani 1 1 d . . . 
C43 C 0.1551(10) 0.089(2) 0.5037(15) 0.091(10) Uani 1 1 d . A . 
O43 O 0.1628(10) 0.1053(16) 0.4476(13) 0.125(9) Uani 1 1 d . . . 
C51 C 0.0737(16) -0.043(3) 0.717(3) 0.043(12) Uiso 0.50 1 d P A 1 
O51 O 0.044(2) -0.100(4) 0.701(4) 0.11(2) Uiso 0.50 1 d P A 1 
C51' C 0.070(4) -0.055(7) 0.744(6) 0.12(3) Uiso 0.50 1 d P A 2 
O51' O 0.044(3) -0.106(5) 0.732(4) 0.13(3) Uiso 0.50 1 d P A 2 
C52 C 0.164(3) -0.070(5) 0.742(4) 0.08(2) Uiso 0.50 1 d P A 1 
O52 O 0.1845(17) -0.140(3) 0.763(3) 0.091(16) Uiso 0.50 1 d P A 1 
C52' C 0.1612(19) -0.068(4) 0.767(3) 0.048(15) Uiso 0.50 1 d P A 2 
O52' O 0.1897(15) -0.120(3) 0.792(3) 0.073(12) Uiso 0.50 1 d P A 2 
C53 C 0.1232(9) 0.074(2) 0.8262(16) 0.087(10) Uani 1 1 d . . . 
O53 O 0.1240(8) 0.0739(18) 0.8903(11) 0.108(8) Uani 1 1 d . A . 
C61 C 0.0457(8) 0.128(2) 0.5133(18) 0.079(9) Uani 1 1 d . . . 
O61 O 0.0294(8) 0.1221(17) 0.4531(10) 0.111(8) Uani 1 1 d . A . 
C62 C 0.022(4) 0.066(6) 0.640(6) 0.12(4) Uiso 0.50 1 d P A 1 
O62 O -0.0126(12) 0.053(3) 0.654(2) 0.054(9) Uiso 0.50 1 d P A 1 
C62' C 0.0195(13) 0.098(3) 0.645(2) 0.024(9) Uiso 0.50 1 d P A 2 
O62' O -0.012(2) 0.082(4) 0.675(3) 0.11(2) Uiso 0.50 1 d P A 2 
C63 C 0.0412(9) 0.249(2) 0.6172(14) 0.073(8) Uani 1 1 d . . . 
O63 O 0.0257(8) 0.3153(16) 0.6163(14) 0.101(7) Uani 1 1 d . A . 
C1 C 0.2601(13) 0.0059(14) 0.7859(15) 0.044(3) Uiso 0.50 1 d PG A 1 
H1 H 0.2553 -0.0454 0.8084 0.053 Uiso 0.50 1 calc PR A 1 
C2 C 0.2688(13) 0.0055(14) 0.7158(16) 0.044(3) Uiso 0.50 1 d PG A 1 
H2 H 0.2699 -0.0462 0.6914 0.053 Uiso 0.50 1 calc PR A 1 
C3 C 0.2758(14) 0.0822(18) 0.6821(14) 0.044(3) Uiso 0.50 1 d PG A 1 
C4 C 0.2742(14) 0.1594(14) 0.7186(16) 0.044(3) Uiso 0.50 1 d PG A 1 
H4 H 0.2789 0.2108 0.6961 0.053 Uiso 0.50 1 calc PR A 1 
C5 C 0.2655(13) 0.1599(14) 0.7888(16) 0.044(3) Uiso 0.50 1 d PG A 1 
H5 H 0.2644 0.2116 0.8132 0.053 Uiso 0.50 1 calc PR A 1 
C6 C 0.2584(13) 0.0832(17) 0.8224(13) 0.044(3) Uiso 0.50 1 d PG A 1 
C7 C 0.2549(16) 0.078(4) 0.902(3) 0.053(12) Uiso 0.50 1 d P A 1 
H7A H 0.2346 0.1252 0.9082 0.063 Uiso 0.50 1 calc PR A 1 
H7B H 0.2373 0.0263 0.9052 0.063 Uiso 0.50 1 calc PR A 1 
C8 C 0.2891(19) 0.078(4) 0.963(3) 0.070(15) Uiso 0.50 1 d P A 1 
H8A H 0.2877 0.0241 0.9881 0.084 Uiso 0.50 1 calc PR A 1 
H8B H 0.2816 0.1227 0.9954 0.084 Uiso 0.50 1 calc PR A 1 
C9 C 0.3384(11) 0.092(2) 0.960(3) 0.071(3) Uiso 0.50 1 d PG A 1 
C10 C 0.3614(16) 0.023(2) 0.937(3) 0.071(3) Uiso 0.50 1 d PG A 1 
H10 H 0.3460 -0.0294 0.9256 0.085 Uiso 0.50 1 calc PR A 1 
C11 C 0.4073(16) 0.032(2) 0.930(3) 0.071(3) Uiso 0.50 1 d PG A 1 
H11 H 0.4226 -0.0141 0.9149 0.085 Uiso 0.50 1 calc PR A 1 
C12 C 0.4302(12) 0.110(3) 0.947(3) 0.071(3) Uiso 0.50 1 d PG A 1 
C13 C 0.4073(13) 0.179(2) 0.970(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H13 H 0.4227 0.2309 0.9814 0.085 Uiso 0.50 1 calc PR A 1 
C14 C 0.3614(12) 0.170(2) 0.977(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H14 H 0.3460 0.2157 0.9921 0.085 Uiso 0.50 1 calc PR A 1 
C15 C 0.483(3) 0.127(6) 0.947(5) 0.11(3) Uiso 0.50 1 d P A 1 
H15A H 0.4956 0.1694 0.9836 0.131 Uiso 0.50 1 calc PR A 1 
H15B H 0.5004 0.0741 0.9594 0.131 Uiso 0.50 1 calc PR A 1 
C16 C 0.487(3) 0.153(6) 0.881(4) 0.12(3) Uiso 0.50 1 d P A 1 
H16A H 0.5184 0.1398 0.8782 0.143 Uiso 0.50 1 calc PR A 1 
H16B H 0.4847 0.2155 0.8818 0.143 Uiso 0.50 1 calc PR A 1 
C17 C 0.4486(12) 0.119(3) 0.7953(19) 0.071(3) Uiso 0.50 1 d PG A 1 
C18 C 0.4211(15) 0.1841(17) 0.757(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H18 H 0.4263 0.2406 0.7729 0.085 Uiso 0.50 1 calc PR A 1 
C19 C 0.3857(14) 0.165(2) 0.695(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H19 H 0.3672 0.2091 0.6692 0.085 Uiso 0.50 1 calc PR A 1 
C20 C 0.3778(13) 0.081(3) 0.671(2) 0.071(3) Uiso 0.50 1 d PG A 1 
C21 C 0.4053(16) 0.0154(17) 0.710(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H21 H 0.4001 -0.0410 0.6936 0.085 Uiso 0.50 1 calc PR A 1 
C22 C 0.4407(15) 0.034(2) 0.772(2) 0.071(3) Uiso 0.50 1 d PG A 1 
H22 H 0.4592 -0.0095 0.7973 0.085 Uiso 0.50 1 calc PR A 1 
C23 C 0.3358(17) 0.058(4) 0.609(3) 0.067(14) Uiso 0.50 1 d P A 1 
H23A H 0.3392 0.0921 0.5671 0.081 Uiso 0.50 1 calc PR A 1 
H23B H 0.3403 -0.0009 0.5969 0.081 Uiso 0.50 1 calc PR A 1 
C24 C 0.2885(15) 0.065(4) 0.611(2) 0.049(11) Uiso 0.50 1 d P A 1 
H24A H 0.2732 0.0124 0.5911 0.059 Uiso 0.50 1 calc PR A 1 
H24B H 0.2749 0.1107 0.5771 0.059 Uiso 0.50 1 calc PR A 1 
C1' C 0.2627(13) 0.0353(14) 0.7926(15) 0.044(3) Uiso 0.50 1 d PG A 2 
H1' H 0.2593 -0.0151 0.8174 0.053 Uiso 0.50 1 calc PR A 2 
C2' C 0.2705(14) 0.0320(14) 0.7220(16) 0.044(3) Uiso 0.50 1 d PG A 2 
H2' H 0.2724 -0.0207 0.6995 0.053 Uiso 0.50 1 calc PR A 2 
C3' C 0.2756(14) 0.1075(17) 0.6849(14) 0.044(3) Uiso 0.50 1 d PG A 2 
C4' C 0.2729(14) 0.1862(14) 0.7185(16) 0.044(3) Uiso 0.50 1 d PG A 2 
H4' H 0.2763 0.2367 0.6938 0.053 Uiso 0.50 1 calc PR A 2 
C5' C 0.2650(13) 0.1895(14) 0.7892(16) 0.044(3) Uiso 0.50 1 d PG A 2 
H5' H 0.2631 0.2422 0.8116 0.053 Uiso 0.50 1 calc PR A 2 
C6' C 0.2599(13) 0.1141(17) 0.8262(13) 0.044(3) Uiso 0.50 1 d PG A 2 
C7' C 0.2509(15) 0.126(3) 0.908(2) 0.045(10) Uiso 0.50 1 d P A 2 
H7C H 0.2340 0.1795 0.9083 0.054 Uiso 0.50 1 calc PR A 2 
H7D H 0.2307 0.0801 0.9162 0.054 Uiso 0.50 1 calc PR A 2 
C8' C 0.2873(14) 0.127(3) 0.961(2) 0.042(10) Uiso 0.50 1 d P A 2 
H8C H 0.2825 0.0821 0.9939 0.051 Uiso 0.50 1 calc PR A 2 
H8D H 0.2855 0.1807 0.9866 0.051 Uiso 0.50 1 calc PR A 2 
C9' C 0.3408(11) 0.119(2) 0.957(3) 0.071(3) Uiso 0.50 1 d PG A 2 
C10' C 0.3578(15) 0.037(2) 0.949(3) 0.071(3) Uiso 0.50 1 d PG A 2 
H10' H 0.3387 -0.0103 0.9482 0.085 Uiso 0.50 1 calc PR A 2 
C11' C 0.4033(16) 0.027(2) 0.941(3) 0.071(3) Uiso 0.50 1 d PG A 2 
H11' H 0.4147 -0.0276 0.9349 0.085 Uiso 0.50 1 calc PR A 2 
C12' C 0.4319(13) 0.098(3) 0.941(3) 0.071(3) Uiso 0.50 1 d PG A 2 
C13' C 0.4149(13) 0.180(2) 0.950(2) 0.071(3) Uiso 0.50 1 d PG A 2 
H13' H 0.4340 0.2273 0.9502 0.085 Uiso 0.50 1 calc PR A 2 
C14' C 0.3694(13) 0.1901(19) 0.958(2) 0.071(3) Uiso 0.50 1 d PG A 2 
H14' H 0.3580 0.2446 0.9635 0.085 Uiso 0.50 1 calc PR A 2 
C15' C 0.4807(16) 0.091(3) 0.925(3) 0.046(11) Uiso 0.50 1 d P A 2 
H15C H 0.4986 0.1392 0.9505 0.055 Uiso 0.50 1 calc PR A 2 
H15D H 0.4949 0.0399 0.9506 0.055 Uiso 0.50 1 calc PR A 2 
C16' C 0.4892(14) 0.089(3) 0.859(2) 0.045(10) Uiso 0.50 1 d P A 2 
H16C H 0.5093 0.0394 0.8588 0.054 Uiso 0.50 1 calc PR A 2 
H16D H 0.5077 0.1390 0.8551 0.054 Uiso 0.50 1 calc PR A 2 
C17' C 0.4502(12) 0.084(3) 0.788(2) 0.071(3) Uiso 0.50 1 d PG A 2 
C18' C 0.4372(14) 0.168(2) 0.769(2) 0.071(3) Uiso 0.50 1 d PG A 2 
H18' H 0.4538 0.2131 0.7957 0.085 Uiso 0.50 1 calc PR A 2 
C19' C 0.3994(14) 0.1850(18) 0.710(2) 0.071(3) Uiso 0.50 1 d PG A 2 
H19' H 0.3906 0.2414 0.6972 0.085 Uiso 0.50 1 calc PR A 2 
C20' C 0.3745(12) 0.118(3) 0.670(2) 0.071(3) Uiso 0.50 1 d PG A 2 
C21' C 0.3875(15) 0.034(2) 0.689(2) 0.071(3) Uiso 0.50 1 d PG A 2 
H21' H 0.3709 -0.0115 0.6619 0.085 Uiso 0.50 1 calc PR A 2 
C22' C 0.4254(15) 0.0166(17) 0.748(3) 0.071(3) Uiso 0.50 1 d PG A 2 
H22' H 0.4341 -0.0397 0.7604 0.085 Uiso 0.50 1 calc PR A 2 
C23' C 0.3326(17) 0.131(4) 0.606(3) 0.065(13) Uiso 0.50 1 d P A 2 
H23C H 0.3327 0.1913 0.5928 0.078 Uiso 0.50 1 calc PR A 2 
H23D H 0.3385 0.0991 0.5648 0.078 Uiso 0.50 1 calc PR A 2 
C24' C 0.2901(12) 0.113(3) 0.6093(19) 0.028(8) Uiso 0.50 1 d P A 2 
H24C H 0.2822 0.0589 0.5844 0.033 Uiso 0.50 1 calc PR A 2 
H24D H 0.2700 0.1561 0.5797 0.033 Uiso 0.50 1 calc PR A 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 0.0322(9) 0.0723(14) 0.0324(9) 0.0034(9) 0.0071(7) -0.0018(8) 
Ru2 0.0400(10) 0.0748(14) 0.0366(10) -0.0043(9) 0.0142(8) 0.0002(9) 
Ru3 0.0381(10) 0.0768(14) 0.0353(10) 0.0088(9) 0.0102(7) -0.0011(9) 
Ru4 0.0395(10) 0.0801(15) 0.0450(11) -0.0139(10) 0.0129(8) -0.0063(9) 
Ru5 0.0411(10) 0.0695(14) 0.0542(12) 0.0088(10) 0.0187(8) -0.0010(9) 
Ru6 0.0318(9) 0.0855(16) 0.0399(10) 0.0018(10) 0.0069(7) -0.0001(9) 
C0 0.039(11) 0.062(15) 0.041(12) 0.002(11) 0.000(9) 0.003(10) 
C25 0.049(14) 0.079(19) 0.064(16) -0.001(14) 0.025(12) -0.013(13) 
O25 0.064(12) 0.13(2) 0.133(19) -0.041(16) 0.047(13) 0.009(13) 
C27 0.073(16) 0.045(16) 0.066(16) -0.016(13) 0.033(13) 0.000(13) 
O27 0.094(15) 0.097(18) 0.092(15) -0.004(13) 0.029(12) 0.005(13) 
C31 0.023(11) 0.12(2) 0.073(17) 0.025(17) 0.003(11) 0.006(13) 
O31 0.045(10) 0.15(2) 0.112(17) 0.063(16) 0.016(11) 0.020(12) 
C32 0.056(14) 0.063(16) 0.057(15) 0.001(12) 0.019(12) 0.002(13) 
O32 0.055(10) 0.15(2) 0.075(13) 0.037(13) 0.021(9) -0.043(12) 
C41 0.065(16) 0.08(2) 0.064(16) 0.006(15) 0.034(14) 0.017(15) 
O41 0.098(15) 0.080(15) 0.121(19) -0.032(13) -0.003(13) -0.045(13) 
C42 0.058(16) 0.11(2) 0.059(16) -0.014(16) 0.003(13) -0.011(17) 
O42 0.079(15) 0.095(19) 0.20(3) -0.031(18) 0.015(17) 0.025(14) 
C43 0.069(17) 0.16(3) 0.041(15) 0.005(18) 0.014(13) 0.008(19) 
O43 0.18(3) 0.14(2) 0.074(15) -0.004(14) 0.070(16) -0.057(19) 
C53 0.054(15) 0.15(3) 0.063(18) 0.003(18) 0.038(13) 0.028(17) 
O53 0.098(15) 0.17(2) 0.066(14) -0.010(14) 0.039(12) 0.006(16) 
C61 0.034(12) 0.11(2) 0.09(2) 0.014(18) 0.001(13) 0.001(14) 
O61 0.118(17) 0.16(2) 0.034(10) -0.014(12) -0.021(11) 0.013(16) 
C63 0.050(14) 0.12(3) 0.051(15) 0.037(17) 0.023(12) 0.004(17) 
O63 0.084(15) 0.098(17) 0.123(19) 0.020(15) 0.029(13) 0.035(14) 
 
_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 C0 1.936(19) . ? 
Ru1 C5 2.10(3) . ? 
Ru1 C4 2.12(3) . ? 
Ru1 C2' 2.15(3) . ? 
Ru1 C1' 2.19(3) . ? 
Ru1 C3' 2.20(4) . ? 
Ru1 C6 2.22(3) . ? 
Ru1 C3 2.26(3) . ? 
Ru1 C6' 2.27(3) . ? 
Ru1 C4' 2.28(3) . ? 
Ru1 C5' 2.32(3) . ? 
Ru1 C1 2.36(3) . ? 
Ru2 C26' 1.79(4) . ? 
Ru2 C26 1.91(5) . ? 
Ru2 C25 1.91(3) . ? 
Ru2 C27 2.02(3) . ? 
Ru2 C0 2.07(2) . ? 
Ru2 Ru3 2.864(3) . ? 
Ru2 Ru6 2.878(3) . ? 
Ru2 Ru5 2.917(3) . ? 
Ru3 C31 1.81(3) . ? 
Ru3 C32 1.91(3) . ? 
Ru3 C0 2.05(2) . ? 
Ru3 C27 2.05(2) . ? 
Ru3 Ru6 2.836(3) . ? 
Ru3 Ru4 2.987(3) . ? 
Ru4 C42 1.90(4) . ? 
Ru4 C41 1.91(3) . ? 
Ru4 C43 1.94(3) . ? 
Ru4 C0 2.05(2) . ? 
Ru4 Ru5 2.857(3) . ? 
Ru4 Ru6 2.875(3) . ? 
Ru5 C51 1.76(5) . ? 
Ru5 C52' 1.81(6) . ? 
Ru5 C52 1.84(8) . ? 
Ru5 C53 1.93(3) . ? 
Ru5 C51' 2.06(11) . ? 
Ru5 C0 2.06(2) . ? 
Ru5 Ru6 2.924(3) . ? 
Ru6 C62' 1.79(4) . ? 
Ru6 C63 1.92(4) . ? 
Ru6 C62 1.92(10) . ? 
Ru6 C61 1.95(3) . ? 
Ru6 C0 2.09(2) . ? 
C25 O25 1.10(3) . ? 
C26 O26 1.17(5) . ? 
C26' O26' 1.19(5) . ? 
C27 O27 1.14(3) . ? 
C31 O31 1.18(3) . ? 
C32 O32 1.12(3) . ? 
C41 O41 1.17(3) . ? 
C42 O42 1.14(4) . ? 
C43 O43 1.15(3) . ? 
C51 O51 1.24(8) . ? 
C51' O51' 1.08(11) . ? 
C52 O52 1.26(8) . ? 
C52' O52' 1.19(6) . ? 
C53 O53 1.19(3) . ? 
C61 O61 1.11(3) . ? 
C62 O62 1.13(10) . ? 
C62' O62' 1.21(7) . ? 
C63 O63 1.13(3) . ? 
C1 C2 1.3900 . ? 
C1 C6 1.3900 . ? 
C2 C3 1.3900 . ? 
C3 C4 1.3900 . ? 
C3 C24 1.48(5) . ? 
C4 C5 1.3900 . ? 
C5 C6 1.3900 . ? 
C6 C7 1.52(5) . ? 
C7 C8 1.33(7) . ? 
C8 C9 1.48(6) . ? 
C9 C10 1.3900 . ? 
C9 C14 1.3900 . ? 
C10 C11 1.3900 . ? 
C11 C12 1.3900 . ? 
C12 C13 1.3900 . ? 
C12 C15 1.56(9) . ? 
C13 C14 1.3900 . ? 
C15 C16 1.32(10) . ? 
C16 C17 1.80(8) . ? 
C17 C18 1.3900 . ? 
C17 C22 1.3900 . ? 
C18 C19 1.3900 . ? 
C19 C20 1.3900 . ? 
C20 C21 1.3900 . ? 
C20 C23 1.51(6) . ? 
C21 C22 1.3900 . ? 
C23 C24 1.40(7) . ? 
C1' C2' 1.3900 . ? 
C1' C6' 1.3900 . ? 
C2' C3' 1.3900 . ? 
C3' C4' 1.3900 . ? 
C3' C24' 1.57(4) . ? 
C4' C5' 1.3900 . ? 
C5' C6' 1.3900 . ? 
C6' C7' 1.61(5) . ? 
C7' C8' 1.27(6) . ? 
C8' C9' 1.60(5) . ? 
C9' C10' 1.3900 . ? 
C9' C14' 1.3900 . ? 
C10' C11' 1.3900 . ? 
C11' C12' 1.3900 . ? 
C12' C13' 1.3900 . ? 
C12' C15' 1.54(5) . ? 
C13' C14' 1.3900 . ? 
C15' C16' 1.31(6) . ? 
C16' C17' 1.54(5) . ? 
C17' C18' 1.3900 . ? 
C17' C22' 1.3900 . ? 
C18' C19' 1.3900 . ? 
C19' C20' 1.3900 . ? 
C20' C21' 1.3900 . ? 
C20' C23' 1.51(5) . ? 
C21' C22' 1.3900 . ? 
C23' C24' 1.29(6) . ? 
 
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 
C0 Ru1 C5 144.2(10) . . ? 
C0 Ru1 C4 142.1(10) . . ? 
C5 Ru1 C4 38.5(6) . . ? 
C0 Ru1 C2' 147.9(10) . . ? 
C5 Ru1 C2' 67.9(11) . . ? 
C4 Ru1 C2' 55.6(11) . . ? 
C0 Ru1 C1' 148.7(10) . . ? 
C5 Ru1 C1' 53.9(10) . . ? 
C4 Ru1 C1' 69.1(12) . . ? 
C2' Ru1 C1' 37.3(5) . . ? 
C0 Ru1 C3' 139.8(10) . . ? 
C5 Ru1 C3' 61.0(12) . . ? 
C4 Ru1 C3' 27.6(11) . . ? 
C2' Ru1 C3' 37.2(6) . . ? 
C1' Ru1 C3' 66.5(8) . . ? 
C0 Ru1 C6 143.3(10) . . ? 
C5 Ru1 C6 37.4(5) . . ? 
C4 Ru1 C6 67.3(8) . . ? 
C2' Ru1 C6 58.5(11) . . ? 
C1' Ru1 C6 25.0(10) . . ? 
C3' Ru1 C6 76.9(12) . . ? 
C0 Ru1 C3 139.6(10) . . ? 
C5 Ru1 C3 66.9(8) . . ? 
C4 Ru1 C3 36.8(6) . . ? 
C2' Ru1 C3 29.1(12) . . ? 
C1' Ru1 C3 62.2(12) . . ? 
C3' Ru1 C3 10.1(11) . . ? 
C6 Ru1 C3 76.6(7) . . ? 
C0 Ru1 C6' 141.5(10) . . ? 
C5 Ru1 C6' 27.1(11) . . ? 
C4 Ru1 C6' 61.7(12) . . ? 
C2' Ru1 C6' 65.8(7) . . ? 
C1' Ru1 C6' 36.2(5) . . ? 
C3' Ru1 C6' 76.8(7) . . ? 
C6 Ru1 C6' 12.4(10) . . ? 
C3 Ru1 C6' 78.7(12) . . ? 
C0 Ru1 C4' 134.0(10) . . ? 
C5 Ru1 C4' 37.9(12) . . ? 
C4 Ru1 C4' 10.0(12) . . ? 
C2' Ru1 C4' 65.6(8) . . ? 
C1' Ru1 C4' 76.8(7) . . ? 
C3' Ru1 C4' 36.0(5) . . ? 
C6 Ru1 C4' 71.3(11) . . ? 
C3 Ru1 C4' 45.8(11) . . ? 
C6' Ru1 C4' 63.8(7) . . ? 
C0 Ru1 C5' 134.8(10) . . ? 
C5 Ru1 C5' 10.6(12) . . ? 
C4 Ru1 C5' 38.6(12) . . ? 
C2' Ru1 C5' 76.7(7) . . ? 
C1' Ru1 C5' 64.5(7) . . ? 
C3' Ru1 C5' 64.3(7) . . ? 
C6 Ru1 C5' 46.6(10) . . ? 
C3 Ru1 C5' 71.6(11) . . ? 
C6' Ru1 C5' 35.2(5) . . ? 
C4' Ru1 C5' 35.1(5) . . ? 
C0 Ru1 C1 141.0(10) . . ? 
C5 Ru1 C1 65.1(7) . . ? 
C4 Ru1 C1 76.5(7) . . ? 
C2' Ru1 C1 34.7(12) . . ? 
C1' Ru1 C1 11.3(11) . . ? 
C3' Ru1 C1 68.8(11) . . ? 
C6 Ru1 C1 35.1(5) . . ? 
C3 Ru1 C1 62.7(7) . . ? 
C6' Ru1 C1 47.0(9) . . ? 
C4' Ru1 C1 85.0(11) . . ? 
C5' Ru1 C1 75.6(10) . . ? 
C26' Ru2 C26 20.4(17) . . ? 
C26' Ru2 C25 91.5(16) . . ? 
C26 Ru2 C25 80.4(17) . . ? 
C26' Ru2 C27 95.1(17) . . ? 
C26 Ru2 C27 80.0(18) . . ? 
C25 Ru2 C27 98.6(10) . . ? 
C26' Ru2 C0 129.0(16) . . ? 
C26 Ru2 C0 142.2(16) . . ? 
C25 Ru2 C0 137.4(9) . . ? 
C27 Ru2 C0 91.3(9) . . ? 
C26' Ru2 Ru3 123.0(13) . . ? 
C26 Ru2 Ru3 117.8(15) . . ? 
C25 Ru2 Ru3 127.4(8) . . ? 
C27 Ru2 Ru3 45.8(7) . . ? 
C0 Ru2 Ru3 45.6(6) . . ? 
C26' Ru2 Ru6 172.8(16) . . ? 
C26 Ru2 Ru6 166.8(17) . . ? 
C25 Ru2 Ru6 91.7(8) . . ? 
C27 Ru2 Ru6 90.9(7) . . ? 
C0 Ru2 Ru6 46.5(5) . . ? 
Ru3 Ru2 Ru6 59.20(6) . . ? 
C26' Ru2 Ru1 87.0(15) . . ? 
C26 Ru2 Ru1 100.7(16) . . ? 
C25 Ru2 Ru1 171.0(8) . . ? 
C27 Ru2 Ru1 90.3(7) . . ? 
C0 Ru2 Ru1 42.2(5) . . ? 
Ru3 Ru2 Ru1 60.11(6) . . ? 
Ru6 Ru2 Ru1 88.76(8) . . ? 
C26' Ru2 Ru5 112.2(16) . . ? 
C26 Ru2 Ru5 132.3(17) . . ? 
C25 Ru2 Ru5 113.5(8) . . ? 
C27 Ru2 Ru5 136.3(7) . . ? 
C0 Ru2 Ru5 45.0(6) . . ? 
Ru3 Ru2 Ru5 90.51(8) . . ? 
Ru6 Ru2 Ru5 60.60(7) . . ? 
Ru1 Ru2 Ru5 59.26(6) . . ? 
C31 Ru3 C32 91.5(10) . . ? 
C31 Ru3 C0 130.5(10) . . ? 
C32 Ru3 C0 136.7(9) . . ? 
C31 Ru3 C27 98.1(13) . . ? 
C32 Ru3 C27 92.9(10) . . ? 
C0 Ru3 C27 91.0(10) . . ? 
C31 Ru3 Ru6 83.6(8) . . ? 
C32 Ru3 Ru6 173.9(7) . . ? 
C0 Ru3 Ru6 47.4(5) . . ? 
C27 Ru3 Ru6 91.4(7) . . ? 
C31 Ru3 Ru2 121.9(8) . . ? 
C32 Ru3 Ru2 125.3(7) . . ? 
C0 Ru3 Ru2 46.2(6) . . ? 
C27 Ru3 Ru2 44.9(8) . . ? 
Ru6 Ru3 Ru2 60.65(7) . . ? 
C31 Ru3 Ru1 169.8(10) . . ? 
C32 Ru3 Ru1 94.7(7) . . ? 
C0 Ru3 Ru1 42.3(5) . . ? 
C27 Ru3 Ru1 89.8(8) . . ? 
Ru6 Ru3 Ru1 89.64(8) . . ? 
Ru2 Ru3 Ru1 60.20(6) . . ? 
C31 Ru3 Ru4 110.9(10) . . ? 
C32 Ru3 Ru4 119.8(7) . . ? 
C0 Ru3 Ru4 43.3(6) . . ? 
C27 Ru3 Ru4 134.3(8) . . ? 
Ru6 Ru3 Ru4 59.12(6) . . ? 
Ru2 Ru3 Ru4 89.36(7) . . ? 
Ru1 Ru3 Ru4 58.90(7) . . ? 
C42 Ru4 C41 92.8(11) . . ? 
C42 Ru4 C43 97.1(13) . . ? 
C41 Ru4 C43 98.3(12) . . ? 
C42 Ru4 C0 126.4(10) . . ? 
C41 Ru4 C0 127.2(9) . . ? 
C43 Ru4 C0 108.5(13) . . ? 
C42 Ru4 Ru5 102.1(9) . . ? 
C41 Ru4 Ru5 97.4(7) . . ? 
C43 Ru4 Ru5 154.5(11) . . ? 
C0 Ru4 Ru5 46.2(6) . . ? 
C42 Ru4 Ru6 162.7(9) . . ? 
C41 Ru4 Ru6 85.0(7) . . ? 
C43 Ru4 Ru6 100.2(10) . . ? 
C0 Ru4 Ru6 46.6(5) . . ? 
Ru5 Ru4 Ru6 61.33(7) . . ? 
C42 Ru4 Ru1 86.5(8) . . ? 
C41 Ru4 Ru1 156.4(8) . . ? 
C43 Ru4 Ru1 105.2(9) . . ? 
C0 Ru4 Ru1 42.1(5) . . ? 
Ru5 Ru4 Ru1 59.88(7) . . ? 
Ru6 Ru4 Ru1 88.71(8) . . ? 
C42 Ru4 Ru3 131.2(9) . . ? 
C41 Ru4 Ru3 133.0(8) . . ? 
C43 Ru4 Ru3 65.4(11) . . ? 
C0 Ru4 Ru3 43.2(6) . . ? 
Ru5 Ru4 Ru3 89.24(7) . . ? 
Ru6 Ru4 Ru3 57.83(7) . . ? 
Ru1 Ru4 Ru3 58.63(6) . . ? 
C51 Ru5 C52' 91(2) . . ? 
C51 Ru5 C52 93(3) . . ? 
C52' Ru5 C52 15(3) . . ? 
C51 Ru5 C53 101.6(19) . . ? 
C52' Ru5 C53 98(2) . . ? 
C52 Ru5 C53 112(3) . . ? 
C51 Ru5 C51' 15(3) . . ? 
C52' Ru5 C51' 85(3) . . ? 
C52 Ru5 C51' 91(3) . . ? 
C53 Ru5 C51' 88(3) . . ? 
C51 Ru5 C0 130.6(18) . . ? 
C52' Ru5 C0 124.4(19) . . ? 
C52 Ru5 C0 113(2) . . ? 
C53 Ru5 C0 105.5(12) . . ? 
C51' Ru5 C0 144(3) . . ? 
C51 Ru5 Ru4 102.6(17) . . ? 
C52' Ru5 Ru4 98(2) . . ? 
C52 Ru5 Ru4 83(2) . . ? 
C53 Ru5 Ru4 151.0(11) . . ? 
C51' Ru5 Ru4 117(3) . . ? 
C0 Ru5 Ru4 45.8(6) . . ? 
C51 Ru5 Ru1 162.2(17) . . ? 
C52' Ru5 Ru1 85.8(17) . . ? 
C52 Ru5 Ru1 80(2) . . ? 
C53 Ru5 Ru1 96.3(9) . . ? 
C51' Ru5 Ru1 171(3) . . ? 
C0 Ru5 Ru1 42.5(5) . . ? 
Ru4 Ru5 Ru1 60.52(7) . . ? 
C51 Ru5 Ru2 130.7(16) . . ? 
C52' Ru5 Ru2 134.1(17) . . ? 
C52 Ru5 Ru2 136(2) . . ? 
C53 Ru5 Ru2 61.0(11) . . ? 
C51' Ru5 Ru2 129(3) . . ? 
C0 Ru5 Ru2 45.1(6) . . ? 
Ru4 Ru5 Ru2 90.88(8) . . ? 
Ru1 Ru5 Ru2 59.70(6) . . ? 
C51 Ru5 Ru6 87.5(16) . . ? 
C52' Ru5 Ru6 156(2) . . ? 
C52 Ru5 Ru6 141(2) . . ? 
C53 Ru5 Ru6 105.9(10) . . ? 
C51' Ru5 Ru6 99(3) . . ? 
C0 Ru5 Ru6 45.6(5) . . ? 
Ru4 Ru5 Ru6 59.64(7) . . ? 
Ru1 Ru5 Ru6 88.11(8) . . ? 
Ru2 Ru5 Ru6 59.04(7) . . ? 
C62' Ru6 C63 85.8(16) . . ? 
C62' Ru6 C62 15(3) . . ? 
C63 Ru6 C62 101(3) . . ? 
C62' Ru6 C61 96.0(14) . . ? 
C63 Ru6 C61 89.8(12) . . ? 
C62 Ru6 C61 92(3) . . ? 
C62' Ru6 C0 130.0(14) . . ? 
C63 Ru6 C0 122.0(10) . . ? 
C62 Ru6 C0 122(3) . . ? 
C61 Ru6 C0 121.9(10) . . ? 
C62' Ru6 Ru3 168.8(13) . . ? 
C63 Ru6 Ru3 89.3(7) . . ? 
C62 Ru6 Ru3 168(3) . . ? 
C61 Ru6 Ru3 94.0(8) . . ? 
C0 Ru6 Ru3 46.1(6) . . ? 
C62' Ru6 Ru4 123.4(15) . . ? 
C63 Ru6 Ru4 150.3(7) . . ? 
C62 Ru6 Ru4 108(3) . . ? 
C61 Ru6 Ru4 82.0(8) . . ? 
C0 Ru6 Ru4 45.5(6) . . ? 
Ru3 Ru6 Ru4 63.06(7) . . ? 
C62' Ru6 Ru2 109.2(13) . . ? 
C63 Ru6 Ru2 83.2(8) . . ? 
C62 Ru6 Ru2 115(3) . . ? 
C61 Ru6 Ru2 153.2(8) . . ? 
C0 Ru6 Ru2 45.9(6) . . ? 
Ru3 Ru6 Ru2 60.15(7) . . ? 
Ru4 Ru6 Ru2 91.32(7) . . ? 
C62' Ru6 Ru5 85.9(13) . . ? 
C63 Ru6 Ru5 137.1(8) . . ? 
C62 Ru6 Ru5 78(3) . . ? 
C61 Ru6 Ru5 132.9(9) . . ? 
C0 Ru6 Ru5 44.8(6) . . ? 
Ru3 Ru6 Ru5 90.92(7) . . ? 
Ru4 Ru6 Ru5 59.03(7) . . ? 
Ru2 Ru6 Ru5 60.36(7) . . ? 
Ru1 C0 Ru3 92.4(9) . . ? 
Ru1 C0 Ru4 92.6(9) . . ? 
Ru3 C0 Ru4 93.6(9) . . ? 
Ru1 C0 Ru5 91.5(9) . . ? 
Ru3 C0 Ru5 175.7(11) . . ? 
Ru4 C0 Ru5 88.0(9) . . ? 
Ru1 C0 Ru2 91.9(8) . . ? 
Ru3 C0 Ru2 88.2(9) . . ? 
Ru4 C0 Ru2 175.1(11) . . ? 
Ru5 C0 Ru2 89.9(8) . . ? 
Ru1 C0 Ru6 178.8(14) . . ? 
Ru3 C0 Ru6 86.5(8) . . ? 
Ru4 C0 Ru6 88.0(8) . . ? 
Ru5 C0 Ru6 89.5(8) . . ? 
Ru2 C0 Ru6 87.6(8) . . ? 
O25 C25 Ru2 176(3) . . ? 
O26 C26 Ru2 172(5) . . ? 
O26' C26' Ru2 170(4) . . ? 
O27 C27 Ru2 137(2) . . ? 
O27 C27 Ru3 133(2) . . ? 
Ru2 C27 Ru3 89.3(11) . . ? 
O31 C31 Ru3 177(3) . . ? 
O32 C32 Ru3 177(2) . . ? 
O41 C41 Ru4 172(2) . . ? 
O42 C42 Ru4 172(3) . . ? 
O43 C43 Ru4 164(3) . . ? 
O51 C51 Ru5 168(5) . . ? 
O51' C51' Ru5 158(10) . . ? 
O52 C52 Ru5 164(7) . . ? 
O52' C52' Ru5 173(5) . . ? 
O53 C53 Ru5 155(3) . . ? 
O61 C61 Ru6 176(2) . . ? 
O62 C62 Ru6 154(8) . . ? 
O62' C62' Ru6 166(5) . . ? 
O63 C63 Ru6 177(2) . . ? 
C2 C1 C6 120.0 . . ? 
C2 C1 Ru1 73.7(11) . . ? 
C6 C1 Ru1 67.1(11) . . ? 
C1 C2 C3 120.0 . . ? 
C1 C2 Ru1 72.2(11) . . ? 
C3 C2 Ru1 68.1(11) . . ? 
C4 C3 C2 120.0 . . ? 
C4 C3 C24 130(3) . . ? 
C2 C3 C24 110(3) . . ? 
C4 C3 Ru1 66.0(11) . . ? 
C2 C3 Ru1 77.2(11) . . ? 
C24 C3 Ru1 134(3) . . ? 
C3 C4 C5 120.0 . . ? 
C3 C4 Ru1 77.2(12) . . ? 
C5 C4 Ru1 70.0(12) . . ? 
C6 C5 C4 120.0 . . ? 
C6 C5 Ru1 76.2(12) . . ? 
C4 C5 Ru1 71.6(12) . . ? 
C5 C6 C1 120.0 . . ? 
C5 C6 C7 123(3) . . ? 
C1 C6 C7 117(3) . . ? 
C5 C6 Ru1 66.4(11) . . ? 
C1 C6 Ru1 77.8(11) . . ? 
C7 C6 Ru1 135(3) . . ? 
C8 C7 C6 129(4) . . ? 
C7 C8 C9 121(5) . . ? 
C10 C9 C14 120.0 . . ? 
C10 C9 C8 117(4) . . ? 
C14 C9 C8 123(4) . . ? 
C9 C10 C11 120.0 . . ? 
C12 C11 C10 120.0 . . ? 
C11 C12 C13 120.0 . . ? 
C11 C12 C15 125(4) . . ? 
C13 C12 C15 115(4) . . ? 
C14 C13 C12 120.0 . . ? 
C13 C14 C9 120.0 . . ? 
C16 C15 C12 111(7) . . ? 
C15 C16 C17 123(7) . . ? 
C18 C17 C22 120.0 . . ? 
C18 C17 C16 113(4) . . ? 
C22 C17 C16 126(4) . . ? 
C19 C18 C17 120.0 . . ? 
C18 C19 C20 120.0 . . ? 
C21 C20 C19 120.0 . . ? 
C21 C20 C23 119(4) . . ? 
C19 C20 C23 120(4) . . ? 
C20 C21 C22 120.0 . . ? 
C21 C22 C17 120.0 . . ? 
C24 C23 C20 127(5) . . ? 
C23 C24 C3 120(4) . . ? 
C2' C1' C6' 120.0 . . ? 
C2' C1' Ru1 69.9(12) . . ? 
C6' C1' Ru1 75.1(11) . . ? 
C3' C2' C1' 120.0 . . ? 
C3' C2' Ru1 73.3(12) . . ? 
C1' C2' Ru1 72.8(12) . . ? 
C2' C3' C4' 120.0 . . ? 
C2' C3' C24' 125(2) . . ? 
C4' C3' C24' 114(2) . . ? 
C2' C3' Ru1 69.5(11) . . ? 
C4' C3' Ru1 75.2(11) . . ? 
C24' C3' Ru1 133(3) . . ? 
C3' C4' C5' 120.0 . . ? 
C3' C4' Ru1 68.8(11) . . ? 
C5' C4' Ru1 73.8(11) . . ? 
C6' C5' C4' 120.0 . . ? 
C6' C5' Ru1 70.6(11) . . ? 
C4' C5' Ru1 71.1(11) . . ? 
C5' C6' C1' 120.0 . . ? 
C5' C6' C7' 115(2) . . ? 
C1' C6' C7' 125(2) . . ? 
C5' C6' Ru1 74.2(11) . . ? 
C1' C6' Ru1 68.6(11) . . ? 
C7' C6' Ru1 130(3) . . ? 
C8' C7' C6' 116(4) . . ? 
C7' C8' C9' 128(4) . . ? 
C10' C9' C14' 120.0 . . ? 
C10' C9' C8' 118(3) . . ? 
C14' C9' C8' 122(3) . . ? 
C9' C10' C11' 120.0 . . ? 
C12' C11' C10' 120.0 . . ? 
C11' C12' C13' 120.0 . . ? 
C11' C12' C15' 122(3) . . ? 
C13' C12' C15' 118(3) . . ? 
C12' C13' C14' 120.0 . . ? 
C13' C14' C9' 120.0 . . ? 
C16' C15' C12' 125(4) . . ? 
C15' C16' C17' 123(4) . . ? 
C18' C17' C22' 120.0 . . ? 
C18' C17' C16' 106(3) . . ? 
C22' C17' C16' 134(3) . . ? 
C17' C18' C19' 120.0 . . ? 
C20' C19' C18' 120.0 . . ? 
C21' C20' C19' 120.0 . . ? 
C21' C20' C23' 117(4) . . ? 
C19' C20' C23' 123(4) . . ? 
C22' C21' C20' 120.0 . . ? 
C21' C22' C17' 120.0 . . ? 
C24' C23' C20' 123(5) . . ? 
C23' C24' C3' 122(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.949 
_diffrn_reflns_theta_full              22.50 
_diffrn_measured_fraction_theta_full   0.949 
_refine_diff_density_max    1.617 
_refine_diff_density_min   -2.185 
_refine_diff_density_rms    0.260