 
data_clav002 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C51 H38 O6 P2 Ru S2' 
_chemical_formula_weight          973.94 
  
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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    P1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
  
_cell_length_a                    10.3632(8) 
_cell_length_b                    11.2217(9) 
_cell_length_c                    11.5003(9) 
_cell_angle_alpha                 117.7440(10) 
_cell_angle_beta                  107.5880(10) 
_cell_angle_gamma                 95.6220(10) 
_cell_volume                      1082.24(15) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     250(2) 
_cell_measurement_reflns_used     7993 
_cell_measurement_theta_min       2.18 
_cell_measurement_theta_max       27.44 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.494 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              498 
_exptl_absorpt_coefficient_mu     0.585 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8300 
_exptl_absorpt_correction_T_max   0.9169 
_exptl_absorpt_process_details    'APEX2 (Bruker, 2007)' 
  
_exptl_special_details 
; 
Data collection is performed with four batch runs at 
φ = 0.00 ° (600 frames), at φ = 90.00 ° 
(600 frames), at φ = 180 ° (600 frames) and 
at φ = 270 ° (600 frames). 
Frame width = 0.30 \& in ω. 
; 
  
_diffrn_ambient_temperature       250(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 AXS APEX diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.33 
_diffrn_reflns_number             14403 
_diffrn_reflns_av_R_equivalents   0.0168 
_diffrn_reflns_av_sigmaI/netI     0.0351 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.11 
_diffrn_reflns_theta_max          27.52 
_reflns_number_total              9688 
_reflns_number_gt                 9467 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0381P)²+0.1386P] where P=(Fo²+2Fc²)/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    -0.018(14) 
_refine_ls_number_reflns          9688 
_refine_ls_number_parameters      559 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0295 
_refine_ls_R_factor_gt            0.0283 
_refine_ls_wR_factor_ref          0.0664 
_refine_ls_wR_factor_gt           0.0654 
_refine_ls_goodness_of_fit_ref    1.018 
_refine_ls_restrained_S_all       1.018 
_refine_ls_shift/su_max           0.001 
_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 0.055493(9) 0.835195(9) -0.143305(9) 0.01934(5) Uani 1 1 d . . . 
P1 P -0.11925(7) 0.64453(7) -0.20710(7) 0.02263(15) Uani 1 1 d . . . 
P2 P -0.01140(7) 1.01178(8) 0.00260(7) 0.02084(14) Uani 1 1 d . . . 
S1 S 0.00963(7) 0.66521(7) -0.42834(7) 0.02557(13) Uani 1 1 d . . . 
S2 S 0.32470(7) 1.09887(8) -0.00542(7) 0.03279(16) Uani 1 1 d . . . 
O1 O 0.1272(2) 0.6836(2) -0.3038(2) 0.0298(5) Uani 1 1 d . . . 
O2 O -0.05345(19) 0.78236(19) -0.37115(19) 0.0262(4) Uani 1 1 d . . . 
O3 O 0.0438(3) 0.6470(2) -0.5458(2) 0.0428(5) Uani 1 1 d . . . 
O4 O 0.1952(2) 0.9934(2) -0.1319(2) 0.0301(5) Uani 1 1 d . . . 
O5 O 0.3851(3) 1.1949(3) -0.0366(3) 0.0583(7) Uani 1 1 d . . . 
O6 O 0.4196(2) 1.0350(3) 0.0498(3) 0.0539(6) Uani 1 1 d . . . 
C1 C 0.1676(3) 0.8397(3) 0.0194(3) 0.0258(5) Uani 1 1 d . . . 
C2 C 0.2477(3) 0.8359(3) 0.1231(3) 0.0361(6) Uani 1 1 d . . . 
C3 C 0.3306(3) 0.8369(3) 0.2398(3) 0.0326(6) Uani 1 1 d . . . 
C4 C 0.3999(4) 0.6289(4) 0.0948(4) 0.0459(8) Uani 1 1 d . . . 
H4 H 0.3278 0.6140 0.0125 0.055 Uiso 1 1 calc R . . 
C5 C 0.4858(4) 0.5408(4) 0.0815(5) 0.0578(10) Uani 1 1 d . . . 
H5 H 0.4727 0.4667 -0.0093 0.069 Uiso 1 1 calc R . . 
C6 C 0.5914(4) 0.5626(4) 0.2030(5) 0.0593(11) Uani 1 1 d . . . 
H6 H 0.6498 0.5026 0.1943 0.071 Uiso 1 1 calc R . . 
C7 C 0.6119(4) 0.6704(4) 0.3356(4) 0.0530(9) Uani 1 1 d . . . 
H7 H 0.6844 0.6846 0.4173 0.064 Uiso 1 1 calc R . . 
C8 C 0.5256(3) 0.7585(4) 0.3491(4) 0.0430(7) Uani 1 1 d . . . 
H8 H 0.5393 0.8320 0.4404 0.052 Uiso 1 1 calc R . . 
C9 C 0.4186(3) 0.7393(3) 0.2285(3) 0.0340(6) Uani 1 1 d . . . 
C10 C 0.3008(3) 0.8976(4) 0.4678(3) 0.0442(8) Uani 1 1 d . . . 
H10 H 0.2852 0.8027 0.4406 0.053 Uiso 1 1 calc R . . 
C11 C 0.2937(4) 0.9954(5) 0.5945(4) 0.0588(10) Uani 1 1 d . . . 
H11 H 0.2735 0.9665 0.6534 0.071 Uiso 1 1 calc R . . 
C12 C 0.3160(4) 1.1343(5) 0.6345(4) 0.0637(11) Uani 1 1 d . . . 
H12 H 0.3101 1.1998 0.7201 0.076 Uiso 1 1 calc R . . 
C13 C 0.3471(4) 1.1779(4) 0.5492(4) 0.0582(10) Uani 1 1 d . . . 
H13 H 0.3644 1.2733 0.5781 0.070 Uiso 1 1 calc R . . 
C14 C 0.3528(3) 1.0823(3) 0.4223(3) 0.0423(7) Uani 1 1 d . . . 
H14 H 0.3712 1.1122 0.3634 0.051 Uiso 1 1 calc R . . 
C15 C 0.3313(3) 0.9409(3) 0.3806(3) 0.0353(6) Uani 1 1 d . . . 
C16 C -0.1176(3) 0.5103(3) -0.4868(3) 0.0256(5) Uani 1 1 d . . . 
C17 C -0.1698(3) 0.4022(3) -0.6305(3) 0.0335(6) Uani 1 1 d . . . 
H17 H -0.1394 0.4129 -0.6951 0.040 Uiso 1 1 calc R . . 
C18 C -0.2655(4) 0.2811(3) -0.6758(4) 0.0428(8) Uani 1 1 d . . . 
H18 H -0.3019 0.2087 -0.7725 0.051 Uiso 1 1 calc R . . 
C19 C -0.3094(4) 0.2639(3) -0.5811(4) 0.0465(8) Uani 1 1 d . . . 
H19 H -0.3729 0.1788 -0.6129 0.056 Uiso 1 1 calc R . . 
C20 C -0.2602(3) 0.3713(3) -0.4396(3) 0.0373(7) Uani 1 1 d . . . 
H20 H -0.2921 0.3594 -0.3764 0.045 Uiso 1 1 calc R . . 
C21 C -0.1633(3) 0.4981(3) -0.3895(3) 0.0268(6) Uani 1 1 d . . . 
C22 C -0.3321(3) 0.7521(3) -0.2862(3) 0.0325(6) Uani 1 1 d . . . 
H22 H -0.2690 0.7900 -0.3125 0.039 Uiso 1 1 calc R . . 
C23 C -0.4624(3) 0.7795(4) -0.3040(3) 0.0448(8) Uani 1 1 d . . . 
H23 H -0.4865 0.8367 -0.3414 0.054 Uiso 1 1 calc R . . 
C24 C -0.5549(4) 0.7243(4) -0.2680(4) 0.0585(11) Uani 1 1 d . . . 
H24 H -0.6409 0.7469 -0.2764 0.070 Uiso 1 1 calc R . . 
C25 C -0.5231(4) 0.6347(5) -0.2189(4) 0.0605(12) Uani 1 1 d . . . 
H25 H -0.5897 0.5930 -0.1987 0.073 Uiso 1 1 calc R . . 
C26 C -0.3933(4) 0.6064(4) -0.1992(4) 0.0453(8) Uani 1 1 d . . . 
H26 H -0.3719 0.5457 -0.1656 0.054 Uiso 1 1 calc R . . 
C27 C -0.2947(3) 0.6682(3) -0.2295(3) 0.0289(6) Uani 1 1 d . . . 
C28 C 0.0026(4) 0.4740(4) -0.1238(4) 0.0504(9) Uani 1 1 d . . . 
H28 H 0.0186 0.4357 -0.2085 0.061 Uiso 1 1 calc R . . 
C29 C 0.0570(4) 0.4341(4) -0.0229(5) 0.0713(14) Uani 1 1 d . . . 
H29 H 0.1089 0.3681 -0.0405 0.086 Uiso 1 1 calc R . . 
C30 C 0.0335(5) 0.4928(5) 0.1023(6) 0.0829(17) Uani 1 1 d . . . 
H30 H 0.0707 0.4672 0.1698 0.100 Uiso 1 1 calc R . . 
C31 C -0.0423(5) 0.5861(5) 0.1277(4) 0.0738(14) Uani 1 1 d . . . 
H31 H -0.0578 0.6245 0.2127 0.089 Uiso 1 1 calc R . . 
C32 C -0.0976(4) 0.6263(4) 0.0308(3) 0.0508(9) Uani 1 1 d . . . 
H32 H -0.1508 0.6912 0.0494 0.061 Uiso 1 1 calc R . . 
C33 C -0.0738(3) 0.5693(3) -0.0959(3) 0.0371(7) Uani 1 1 d . . . 
C34 C 0.2693(3) 1.2010(3) 0.1332(3) 0.0274(6) Uani 1 1 d . . . 
C35 C 0.3732(3) 1.3266(3) 0.2452(3) 0.0387(7) Uani 1 1 d . . . 
H35 H 0.4602 1.3481 0.2394 0.046 Uiso 1 1 calc R . . 
C36 C 0.3509(4) 1.4184(3) 0.3627(4) 0.0442(8) Uani 1 1 d . . . 
H36 H 0.4227 1.5007 0.4372 0.053 Uiso 1 1 calc R . . 
C37 C 0.2219(3) 1.3893(3) 0.3712(3) 0.0399(7) Uani 1 1 d . . . 
H37 H 0.2050 1.4524 0.4505 0.048 Uiso 1 1 calc R . . 
C38 C 0.1187(3) 1.2668(3) 0.2621(3) 0.0316(6) Uani 1 1 d . . . 
H38 H 0.0314 1.2482 0.2685 0.038 Uiso 1 1 calc R . . 
C39 C 0.1391(3) 1.1685(3) 0.1413(3) 0.0255(5) Uani 1 1 d . . . 
C40 C -0.1200(3) 1.0658(3) -0.2153(3) 0.0325(6) Uani 1 1 d . . . 
H40 H -0.0564 1.0212 -0.2503 0.039 Uiso 1 1 calc R . . 
C41 C -0.2086(4) 1.1143(4) -0.2895(4) 0.0457(8) Uani 1 1 d . . . 
H41 H -0.2031 1.1043 -0.3735 0.055 Uiso 1 1 calc R . . 
C42 C -0.3040(4) 1.1766(4) -0.2418(4) 0.0517(9) Uani 1 1 d . . . 
H42 H -0.3678 1.2034 -0.2962 0.062 Uiso 1 1 calc R . . 
C43 C -0.3062(4) 1.2000(4) -0.1138(5) 0.0543(10) Uani 1 1 d . . . 
H43 H -0.3687 1.2467 -0.0788 0.065 Uiso 1 1 calc R . . 
C44 C -0.2159(3) 1.1545(3) -0.0356(4) 0.0381(7) Uani 1 1 d . . . 
H44 H -0.2165 1.1721 0.0525 0.046 Uiso 1 1 calc R . . 
C45 C -0.1253(3) 1.0833(3) -0.0885(3) 0.0252(5) Uani 1 1 d . . . 
C46 C -0.2412(3) 0.9440(3) 0.0687(3) 0.0284(5) Uani 1 1 d . . . 
H46 H -0.3010 0.9384 -0.0146 0.034 Uiso 1 1 calc R . . 
C47 C -0.2983(3) 0.9162(3) 0.1519(3) 0.0389(7) Uani 1 1 d . . . 
H47 H -0.3967 0.8922 0.1247 0.047 Uiso 1 1 calc R . . 
C48 C -0.2110(4) 0.9237(4) 0.2739(4) 0.0476(8) Uani 1 1 d . . . 
H48 H -0.2501 0.9043 0.3292 0.057 Uiso 1 1 calc R . . 
C49 C -0.0673(4) 0.9594(4) 0.3149(4) 0.0481(8) Uani 1 1 d . . . 
H49 H -0.0081 0.9651 0.3986 0.058 Uiso 1 1 calc R . . 
C50 C -0.0089(3) 0.9872(3) 0.2326(3) 0.0356(7) Uani 1 1 d . . . 
H50 H 0.0896 1.0108 0.2606 0.043 Uiso 1 1 calc R . . 
C51 C -0.0956(3) 0.9801(3) 0.1091(3) 0.0256(5) Uani 1 1 d . . . 
  
  
_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 1.855(3) . ? 
Ru1 O4 2.105(2) . ? 
Ru1 O1 2.237(2) . ? 
Ru1 P2 2.2582(7) . ? 
Ru1 O2 2.2642(18) . ? 
Ru1 P1 2.3177(7) . ? 
Ru1 S1 2.7692(7) . ? 
P1 C33 1.814(3) . ? 
P1 C27 1.822(3) . ? 
P1 C21 1.837(3) . ? 
P2 C45 1.833(3) . ? 
P2 C51 1.838(3) . ? 
P2 C39 1.848(3) . ? 
S1 O3 1.428(2) . ? 
S1 O1 1.483(2) . ? 
S1 O2 1.487(2) . ? 
S1 C16 1.772(3) . ? 
S2 O5 1.431(2) . ? 
S2 O6 1.439(3) . ? 
S2 O4 1.491(2) . ? 
S2 C34 1.779(3) . ? 
C1 C2 1.252(4) . ? 
C2 C3 1.352(4) . ? 
C3 C9 1.477(4) . ? 
C3 C15 1.489(4) . ? 
C4 C5 1.381(5) . ? 
C4 C9 1.391(5) . ? 
C5 C6 1.384(6) . ? 
C6 C7 1.367(6) . ? 
C7 C8 1.385(5) . ? 
C8 C9 1.395(4) . ? 
C10 C11 1.388(5) . ? 
C10 C15 1.399(4) . ? 
C11 C12 1.376(6) . ? 
C12 C13 1.383(6) . ? 
C13 C14 1.375(5) . ? 
C14 C15 1.399(4) . ? 
C16 C21 1.395(4) . ? 
C16 C17 1.400(4) . ? 
C17 C18 1.366(5) . ? 
C18 C19 1.382(5) . ? 
C19 C20 1.383(5) . ? 
C20 C21 1.404(4) . ? 
C22 C23 1.390(4) . ? 
C22 C27 1.397(4) . ? 
C23 C24 1.355(5) . ? 
C24 C25 1.386(6) . ? 
C25 C26 1.389(5) . ? 
C26 C27 1.395(4) . ? 
C28 C33 1.369(5) . ? 
C28 C29 1.415(5) . ? 
C29 C30 1.387(7) . ? 
C30 C31 1.347(8) . ? 
C31 C32 1.380(5) . ? 
C32 C33 1.404(5) . ? 
C34 C39 1.405(4) . ? 
C34 C35 1.406(4) . ? 
C35 C36 1.371(5) . ? 
C36 C37 1.388(5) . ? 
C37 C38 1.380(4) . ? 
C38 C39 1.410(4) . ? 
C40 C41 1.388(4) . ? 
C40 C45 1.396(4) . ? 
C41 C42 1.368(5) . ? 
C42 C43 1.378(6) . ? 
C43 C44 1.399(4) . ? 
C44 C45 1.389(4) . ? 
C46 C51 1.392(4) . ? 
C46 C47 1.396(4) . ? 
C47 C48 1.378(5) . ? 
C48 C49 1.373(5) . ? 
C49 C50 1.394(4) . ? 
C50 C51 1.393(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 O4 98.94(10) . . ? 
C1 Ru1 O1 100.18(10) . . ? 
O4 Ru1 O1 85.95(8) . . ? 
C1 Ru1 P2 86.59(9) . . ? 
O4 Ru1 P2 85.67(6) . . ? 
O1 Ru1 P2 169.96(6) . . ? 
C1 Ru1 O2 163.91(9) . . ? 
O4 Ru1 O2 82.26(7) . . ? 
O1 Ru1 O2 63.82(7) . . ? 
P2 Ru1 O2 109.50(5) . . ? 
C1 Ru1 P1 92.25(8) . . ? 
O4 Ru1 P1 167.82(5) . . ? 
O1 Ru1 P1 87.37(6) . . ? 
P2 Ru1 P1 99.86(3) . . ? 
O2 Ru1 P1 85.66(5) . . ? 
C1 Ru1 S1 131.51(9) . . ? 
O4 Ru1 S1 88.75(5) . . ? 
O1 Ru1 S1 32.29(5) . . ? 
P2 Ru1 S1 141.88(2) . . ? 
O2 Ru1 S1 32.43(5) . . ? 
P1 Ru1 S1 80.19(2) . . ? 
C33 P1 C27 109.29(14) . . ? 
C33 P1 C21 104.67(15) . . ? 
C27 P1 C21 98.13(13) . . ? 
C33 P1 Ru1 114.67(10) . . ? 
C27 P1 Ru1 116.28(9) . . ? 
C21 P1 Ru1 112.01(10) . . ? 
C45 P2 C51 106.96(12) . . ? 
C45 P2 C39 101.86(12) . . ? 
C51 P2 C39 102.29(12) . . ? 
C45 P2 Ru1 113.54(9) . . ? 
C51 P2 Ru1 117.99(9) . . ? 
C39 P2 Ru1 112.44(9) . . ? 
O3 S1 O1 115.70(14) . . ? 
O3 S1 O2 114.93(13) . . ? 
O1 S1 O2 106.49(11) . . ? 
O3 S1 C16 108.29(13) . . ? 
O1 S1 C16 104.35(12) . . ? 
O2 S1 C16 106.18(11) . . ? 
O3 S1 Ru1 147.96(10) . . ? 
O1 S1 Ru1 53.71(9) . . ? 
O2 S1 Ru1 54.75(7) . . ? 
C16 S1 Ru1 103.75(9) . . ? 
O5 S2 O6 115.83(17) . . ? 
O5 S2 O4 109.68(14) . . ? 
O6 S2 O4 112.51(14) . . ? 
O5 S2 C34 105.44(15) . . ? 
O6 S2 C34 105.76(15) . . ? 
O4 S2 C34 106.93(13) . . ? 
S1 O1 Ru1 94.01(10) . . ? 
S1 O2 Ru1 92.82(9) . . ? 
S2 O4 Ru1 126.57(12) . . ? 
C2 C1 Ru1 175.3(3) . . ? 
C1 C2 C3 176.6(3) . . ? 
C2 C3 C9 121.3(3) . . ? 
C2 C3 C15 117.6(3) . . ? 
C9 C3 C15 121.1(2) . . ? 
C5 C4 C9 120.9(3) . . ? 
C6 C5 C4 119.4(4) . . ? 
C7 C6 C5 120.9(3) . . ? 
C6 C7 C8 119.8(3) . . ? 
C7 C8 C9 120.6(3) . . ? 
C4 C9 C8 118.4(3) . . ? 
C4 C9 C3 120.0(3) . . ? 
C8 C9 C3 121.5(3) . . ? 
C11 C10 C15 119.7(4) . . ? 
C12 C11 C10 120.4(4) . . ? 
C11 C12 C13 120.2(4) . . ? 
C14 C13 C12 120.3(4) . . ? 
C13 C14 C15 120.2(3) . . ? 
C10 C15 C14 119.2(3) . . ? 
C10 C15 C3 120.7(3) . . ? 
C14 C15 C3 119.9(3) . . ? 
C21 C16 C17 121.4(3) . . ? 
C21 C16 S1 119.7(2) . . ? 
C17 C16 S1 118.9(2) . . ? 
C18 C17 C16 119.3(3) . . ? 
C17 C18 C19 120.7(3) . . ? 
C20 C19 C18 120.2(3) . . ? 
C19 C20 C21 120.7(3) . . ? 
C16 C21 C20 117.6(3) . . ? 
C16 C21 P1 123.4(2) . . ? 
C20 C21 P1 118.6(2) . . ? 
C23 C22 C27 120.1(3) . . ? 
C24 C23 C22 120.6(4) . . ? 
C23 C24 C25 120.2(3) . . ? 
C24 C25 C26 120.3(3) . . ? 
C25 C26 C27 119.7(4) . . ? 
C26 C27 C22 118.9(3) . . ? 
C26 C27 P1 125.4(3) . . ? 
C22 C27 P1 115.7(2) . . ? 
C33 C28 C29 118.8(4) . . ? 
C30 C29 C28 119.7(4) . . ? 
C31 C30 C29 120.6(4) . . ? 
C30 C31 C32 121.0(5) . . ? 
C31 C32 C33 119.4(4) . . ? 
C28 C33 C32 120.4(3) . . ? 
C28 C33 P1 119.7(3) . . ? 
C32 C33 P1 119.0(3) . . ? 
C39 C34 C35 119.4(3) . . ? 
C39 C34 S2 127.5(2) . . ? 
C35 C34 S2 113.1(2) . . ? 
C36 C35 C34 121.7(3) . . ? 
C35 C36 C37 119.7(3) . . ? 
C38 C37 C36 119.4(3) . . ? 
C37 C38 C39 122.4(3) . . ? 
C34 C39 C38 117.4(2) . . ? 
C34 C39 P2 125.5(2) . . ? 
C38 C39 P2 117.0(2) . . ? 
C41 C40 C45 119.9(3) . . ? 
C42 C41 C40 120.8(3) . . ? 
C41 C42 C43 119.8(3) . . ? 
C42 C43 C44 120.3(3) . . ? 
C45 C44 C43 119.8(3) . . ? 
C44 C45 C40 119.2(3) . . ? 
C44 C45 P2 122.3(2) . . ? 
C40 C45 P2 118.6(2) . . ? 
C51 C46 C47 120.0(3) . . ? 
C48 C47 C46 120.2(3) . . ? 
C49 C48 C47 120.3(3) . . ? 
C48 C49 C50 120.1(3) . . ? 
C51 C50 C49 120.4(3) . . ? 
C46 C51 C50 119.1(2) . . ? 
C46 C51 P2 123.0(2) . . ? 
C50 C51 P2 117.9(2) . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C1 Ru1 P1 C33 -6.20(15) . . . . ? 
O4 Ru1 P1 C33 150.6(3) . . . . ? 
O1 Ru1 P1 C33 93.89(14) . . . . ? 
P2 Ru1 P1 C33 -93.13(13) . . . . ? 
O2 Ru1 P1 C33 157.82(14) . . . . ? 
S1 Ru1 P1 C33 125.58(13) . . . . ? 
C1 Ru1 P1 C27 123.01(13) . . . . ? 
O4 Ru1 P1 C27 -80.1(3) . . . . ? 
O1 Ru1 P1 C27 -136.90(11) . . . . ? 
P2 Ru1 P1 C27 36.09(10) . . . . ? 
O2 Ru1 P1 C27 -72.97(11) . . . . ? 
S1 Ru1 P1 C27 -105.20(10) . . . . ? 
C1 Ru1 P1 C21 -125.29(14) . . . . ? 
O4 Ru1 P1 C21 31.6(3) . . . . ? 
O1 Ru1 P1 C21 -25.20(12) . . . . ? 
P2 Ru1 P1 C21 147.78(11) . . . . ? 
O2 Ru1 P1 C21 38.72(11) . . . . ? 
S1 Ru1 P1 C21 6.49(11) . . . . ? 
C1 Ru1 P2 C45 174.86(12) . . . . ? 
O4 Ru1 P2 C45 75.61(11) . . . . ? 
O1 Ru1 P2 C45 42.2(4) . . . . ? 
O2 Ru1 P2 C45 -4.59(11) . . . . ? 
P1 Ru1 P2 C45 -93.45(9) . . . . ? 
S1 Ru1 P2 C45 -6.80(11) . . . . ? 
C1 Ru1 P2 C51 -58.85(13) . . . . ? 
O4 Ru1 P2 C51 -158.09(11) . . . . ? 
O1 Ru1 P2 C51 168.5(3) . . . . ? 
O2 Ru1 P2 C51 121.71(11) . . . . ? 
P1 Ru1 P2 C51 32.85(10) . . . . ? 
S1 Ru1 P2 C51 119.49(10) . . . . ? 
C1 Ru1 P2 C39 59.87(12) . . . . ? 
O4 Ru1 P2 C39 -39.38(11) . . . . ? 
O1 Ru1 P2 C39 -72.8(4) . . . . ? 
O2 Ru1 P2 C39 -119.58(10) . . . . ? 
P1 Ru1 P2 C39 151.56(9) . . . . ? 
S1 Ru1 P2 C39 -121.80(9) . . . . ? 
C1 Ru1 S1 O3 -97.3(2) . . . . ? 
O4 Ru1 S1 O3 3.6(2) . . . . ? 
O1 Ru1 S1 O3 -80.8(2) . . . . ? 
P2 Ru1 S1 O3 84.9(2) . . . . ? 
O2 Ru1 S1 O3 81.0(2) . . . . ? 
P1 Ru1 S1 O3 178.4(2) . . . . ? 
C1 Ru1 S1 O1 -16.47(15) . . . . ? 
O4 Ru1 S1 O1 84.39(12) . . . . ? 
P2 Ru1 S1 O1 165.75(11) . . . . ? 
O2 Ru1 S1 O1 161.85(14) . . . . ? 
P1 Ru1 S1 O1 -100.74(11) . . . . ? 
C1 Ru1 S1 O2 -178.32(15) . . . . ? 
O4 Ru1 S1 O2 -77.47(11) . . . . ? 
O1 Ru1 S1 O2 -161.85(14) . . . . ? 
P2 Ru1 S1 O2 3.89(10) . . . . ? 
P1 Ru1 S1 O2 97.40(9) . . . . ? 
C1 Ru1 S1 C16 81.40(14) . . . . ? 
O4 Ru1 S1 C16 -177.74(11) . . . . ? 
O1 Ru1 S1 C16 97.87(14) . . . . ? 
P2 Ru1 S1 C16 -96.38(9) . . . . ? 
O2 Ru1 S1 C16 -100.27(13) . . . . ? 
P1 Ru1 S1 C16 -2.87(9) . . . . ? 
O3 S1 O1 Ru1 144.46(12) . . . . ? 
O2 S1 O1 Ru1 15.38(12) . . . . ? 
C16 S1 O1 Ru1 -96.69(11) . . . . ? 
C1 Ru1 O1 S1 167.54(12) . . . . ? 
O4 Ru1 O1 S1 -94.08(11) . . . . ? 
P2 Ru1 O1 S1 -60.6(4) . . . . ? 
O2 Ru1 O1 S1 -10.73(8) . . . . ? 
P1 Ru1 O1 S1 75.73(9) . . . . ? 
O3 S1 O2 Ru1 -144.70(12) . . . . ? 
O1 S1 O2 Ru1 -15.18(12) . . . . ? 
C16 S1 O2 Ru1 95.62(11) . . . . ? 
C1 Ru1 O2 S1 4.5(4) . . . . ? 
O4 Ru1 O2 S1 99.96(10) . . . . ? 
O1 Ru1 O2 S1 10.68(8) . . . . ? 
P2 Ru1 O2 S1 -177.45(7) . . . . ? 
P1 Ru1 O2 S1 -78.51(8) . . . . ? 
O5 S2 O4 Ru1 -175.62(16) . . . . ? 
O6 S2 O4 Ru1 53.9(2) . . . . ? 
C34 S2 O4 Ru1 -61.77(19) . . . . ? 
C1 Ru1 O4 S2 -14.94(18) . . . . ? 
O1 Ru1 O4 S2 -114.62(16) . . . . ? 
P2 Ru1 O4 S2 70.91(15) . . . . ? 
O2 Ru1 O4 S2 -178.72(17) . . . . ? 
P1 Ru1 O4 S2 -171.50(17) . . . . ? 
S1 Ru1 O4 S2 -146.83(15) . . . . ? 
O4 Ru1 C1 C2 -86(3) . . . . ? 
O1 Ru1 C1 C2 2(3) . . . . ? 
P2 Ru1 C1 C2 -171(3) . . . . ? 
O2 Ru1 C1 C2 7(3) . . . . ? 
P1 Ru1 C1 C2 89(3) . . . . ? 
S1 Ru1 C1 C2 10(3) . . . . ? 
Ru1 C1 C2 C3 -179(100) . . . . ? 
C1 C2 C3 C9 170(6) . . . . ? 
C1 C2 C3 C15 -11(6) . . . . ? 
C9 C4 C5 C6 0.3(6) . . . . ? 
C4 C5 C6 C7 -0.3(6) . . . . ? 
C5 C6 C7 C8 0.4(6) . . . . ? 
C6 C7 C8 C9 -0.6(5) . . . . ? 
C5 C4 C9 C8 -0.4(5) . . . . ? 
C5 C4 C9 C3 176.7(3) . . . . ? 
C7 C8 C9 C4 0.6(5) . . . . ? 
C7 C8 C9 C3 -176.5(3) . . . . ? 
C2 C3 C9 C4 -10.8(4) . . . . ? 
C15 C3 C9 C4 169.8(3) . . . . ? 
C2 C3 C9 C8 166.2(3) . . . . ? 
C15 C3 C9 C8 -13.2(4) . . . . ? 
C15 C10 C11 C12 0.2(5) . . . . ? 
C10 C11 C12 C13 -0.6(6) . . . . ? 
C11 C12 C13 C14 1.5(6) . . . . ? 
C12 C13 C14 C15 -1.9(5) . . . . ? 
C11 C10 C15 C14 -0.6(5) . . . . ? 
C11 C10 C15 C3 -176.1(3) . . . . ? 
C13 C14 C15 C10 1.5(4) . . . . ? 
C13 C14 C15 C3 177.0(3) . . . . ? 
C2 C3 C15 C10 125.1(3) . . . . ? 
C9 C3 C15 C10 -55.5(4) . . . . ? 
C2 C3 C15 C14 -50.4(4) . . . . ? 
C9 C3 C15 C14 129.0(3) . . . . ? 
O3 S1 C16 C21 176.5(2) . . . . ? 
O1 S1 C16 C21 52.7(2) . . . . ? 
O2 S1 C16 C21 -59.6(2) . . . . ? 
Ru1 S1 C16 C21 -2.8(2) . . . . ? 
O3 S1 C16 C17 -3.3(3) . . . . ? 
O1 S1 C16 C17 -127.1(2) . . . . ? 
O2 S1 C16 C17 120.6(2) . . . . ? 
Ru1 S1 C16 C17 177.39(19) . . . . ? 
C21 C16 C17 C18 -1.3(4) . . . . ? 
S1 C16 C17 C18 178.5(2) . . . . ? 
C16 C17 C18 C19 -0.9(5) . . . . ? 
C17 C18 C19 C20 2.1(5) . . . . ? 
C18 C19 C20 C21 -1.2(5) . . . . ? 
C17 C16 C21 C20 2.2(4) . . . . ? 
S1 C16 C21 C20 -177.7(2) . . . . ? 
C17 C16 C21 P1 -170.7(2) . . . . ? 
S1 C16 C21 P1 9.4(3) . . . . ? 
C19 C20 C21 C16 -0.9(5) . . . . ? 
C19 C20 C21 P1 172.4(3) . . . . ? 
C33 P1 C21 C16 -136.6(2) . . . . ? 
C27 P1 C21 C16 111.0(3) . . . . ? 
Ru1 P1 C21 C16 -11.7(3) . . . . ? 
C33 P1 C21 C20 50.6(3) . . . . ? 
C27 P1 C21 C20 -61.9(3) . . . . ? 
Ru1 P1 C21 C20 175.4(2) . . . . ? 
C27 C22 C23 C24 -0.7(5) . . . . ? 
C22 C23 C24 C25 -2.9(5) . . . . ? 
C23 C24 C25 C26 3.3(6) . . . . ? 
C24 C25 C26 C27 -0.1(5) . . . . ? 
C25 C26 C27 C22 -3.3(5) . . . . ? 
C25 C26 C27 P1 179.0(2) . . . . ? 
C23 C22 C27 C26 3.7(4) . . . . ? 
C23 C22 C27 P1 -178.4(2) . . . . ? 
C33 P1 C27 C26 -15.4(3) . . . . ? 
C21 P1 C27 C26 93.3(3) . . . . ? 
Ru1 P1 C27 C26 -147.2(2) . . . . ? 
C33 P1 C27 C22 166.8(2) . . . . ? 
C21 P1 C27 C22 -84.4(2) . . . . ? 
Ru1 P1 C27 C22 35.1(2) . . . . ? 
C33 C28 C29 C30 -0.6(6) . . . . ? 
C28 C29 C30 C31 0.9(7) . . . . ? 
C29 C30 C31 C32 -0.4(7) . . . . ? 
C30 C31 C32 C33 -0.3(6) . . . . ? 
C29 C28 C33 C32 0.0(5) . . . . ? 
C29 C28 C33 P1 169.6(3) . . . . ? 
C31 C32 C33 C28 0.5(5) . . . . ? 
C31 C32 C33 P1 -169.2(3) . . . . ? 
C27 P1 C33 C28 143.7(3) . . . . ? 
C21 P1 C33 C28 39.4(3) . . . . ? 
Ru1 P1 C33 C28 -83.7(3) . . . . ? 
C27 P1 C33 C32 -46.5(3) . . . . ? 
C21 P1 C33 C32 -150.8(3) . . . . ? 
Ru1 P1 C33 C32 86.1(3) . . . . ? 
O5 S2 C34 C39 133.3(3) . . . . ? 
O6 S2 C34 C39 -103.5(3) . . . . ? 
O4 S2 C34 C39 16.6(3) . . . . ? 
O5 S2 C34 C35 -47.6(3) . . . . ? 
O6 S2 C34 C35 75.6(3) . . . . ? 
O4 S2 C34 C35 -164.3(2) . . . . ? 
C39 C34 C35 C36 0.1(5) . . . . ? 
S2 C34 C35 C36 -179.1(3) . . . . ? 
C34 C35 C36 C37 -1.3(5) . . . . ? 
C35 C36 C37 C38 1.2(5) . . . . ? 
C36 C37 C38 C39 0.3(5) . . . . ? 
C35 C34 C39 C38 1.4(4) . . . . ? 
S2 C34 C39 C38 -179.6(2) . . . . ? 
C35 C34 C39 P2 178.0(2) . . . . ? 
S2 C34 C39 P2 -3.0(4) . . . . ? 
C37 C38 C39 C34 -1.6(4) . . . . ? 
C37 C38 C39 P2 -178.5(2) . . . . ? 
C45 P2 C39 C34 -99.8(3) . . . . ? 
C51 P2 C39 C34 149.6(2) . . . . ? 
Ru1 P2 C39 C34 22.0(3) . . . . ? 
C45 P2 C39 C38 76.8(2) . . . . ? 
C51 P2 C39 C38 -33.7(2) . . . . ? 
Ru1 P2 C39 C38 -161.27(18) . . . . ? 
C45 C40 C41 C42 -1.5(5) . . . . ? 
C40 C41 C42 C43 4.3(6) . . . . ? 
C41 C42 C43 C44 -3.0(6) . . . . ? 
C42 C43 C44 C45 -1.1(5) . . . . ? 
C43 C44 C45 C40 3.8(5) . . . . ? 
C43 C44 C45 P2 -176.4(3) . . . . ? 
C41 C40 C45 C44 -2.6(4) . . . . ? 
C41 C40 C45 P2 177.7(2) . . . . ? 
C51 P2 C45 C44 25.2(3) . . . . ? 
C39 P2 C45 C44 -81.7(3) . . . . ? 
Ru1 P2 C45 C44 157.2(2) . . . . ? 
C51 P2 C45 C40 -155.0(2) . . . . ? 
C39 P2 C45 C40 98.0(2) . . . . ? 
Ru1 P2 C45 C40 -23.1(2) . . . . ? 
C51 C46 C47 C48 -0.3(4) . . . . ? 
C46 C47 C48 C49 0.4(5) . . . . ? 
C47 C48 C49 C50 -0.5(6) . . . . ? 
C48 C49 C50 C51 0.5(5) . . . . ? 
C47 C46 C51 C50 0.3(4) . . . . ? 
C47 C46 C51 P2 177.5(2) . . . . ? 
C49 C50 C51 C46 -0.4(4) . . . . ? 
C49 C50 C51 P2 -177.8(3) . . . . ? 
C45 P2 C51 C46 31.1(3) . . . . ? 
C39 P2 C51 C46 137.7(2) . . . . ? 
Ru1 P2 C51 C46 -98.4(2) . . . . ? 
C45 P2 C51 C50 -151.7(2) . . . . ? 
C39 P2 C51 C50 -45.0(2) . . . . ? 
Ru1 P2 C51 C50 78.9(2) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.442 
_refine_diff_density_min   -0.229 
_refine_diff_density_rms    0.054 
