data_2005src0806
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. R. B. Bedford
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C57 H54 Cl O3 P3 Ru'
_chemical_formula_weight          1016.43
 
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'
 'Cl'  'Cl'   0.1484   0.1585
 '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
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.4233(8)
_cell_length_b                    12.932(3)
_cell_length_c                    18.718(5)
_cell_angle_alpha                 83.078(16)
_cell_angle_beta                  79.283(16)
_cell_angle_gamma                 76.322(16)
_cell_volume                      2401.0(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10745
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Slab
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.09
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.406
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1052
_exptl_absorpt_coefficient_mu     0.528
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9491
_exptl_absorpt_correction_T_max   0.9792
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             47767
_diffrn_reflns_av_R_equivalents   0.0661
_diffrn_reflns_av_sigmaI/netI     0.0660
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          3.01
_diffrn_reflns_theta_max          27.48
_reflns_number_total              10988
_reflns_number_gt                 8459
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   ?
 
_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)+(0.0295P)²+1.9375P] 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_number_reflns          10988
_refine_ls_number_parameters      592
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0647
_refine_ls_R_factor_gt            0.0428
_refine_ls_wR_factor_ref          0.0942
_refine_ls_wR_factor_gt           0.0858
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_restrained_S_all       1.044
_refine_ls_shift/su_max           0.002
_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
Cl1 Cl 0.37798(6) 0.15944(5) 0.67090(4) 0.02281(15) Uani 1 1 d . . .
Ru1 Ru 0.145976(19) 0.188795(17) 0.737236(11) 0.01550(7) Uani 1 1 d . . .
C1 C 0.2002(2) 0.0723(2) 0.82194(13) 0.0149(5) Uani 1 1 d . . .
C2 C 0.1963(2) 0.1023(2) 0.89089(14) 0.0169(5) Uani 1 1 d . . .
C3 C 0.2365(2) 0.0309(2) 0.94861(14) 0.0183(6) Uani 1 1 d . . .
C4 C 0.2865(2) -0.0748(2) 0.93136(15) 0.0202(6) Uani 1 1 d . . .
H4 H 0.3202 -0.1252 0.9684 0.024 Uiso 1 1 calc R . .
C5 C 0.2909(2) -0.1121(2) 0.86349(14) 0.0178(6) Uani 1 1 d . . .
C6 C 0.2389(2) -0.0353(2) 0.81154(13) 0.0162(5) Uani 1 1 d . . .
C7 C 0.2255(3) 0.0646(2) 1.02604(14) 0.0210(6) Uani 1 1 d . . .
C8 C 0.0782(3) 0.1144(3) 1.05546(16) 0.0319(7) Uani 1 1 d . . .
H8A H 0.0224 0.0639 1.0532 0.048 Uiso 1 1 calc R . .
H8B H 0.0484 0.1804 1.0257 0.048 Uiso 1 1 calc R . .
H8C H 0.0702 0.1303 1.1062 0.048 Uiso 1 1 calc R . .
C9 C 0.3134(3) 0.1448(2) 1.02574(16) 0.0308(7) Uani 1 1 d . . .
H9A H 0.3083 0.1628 1.0757 0.046 Uiso 1 1 calc R . .
H9B H 0.2815 0.2097 0.9954 0.046 Uiso 1 1 calc R . .
H9C H 0.4064 0.1130 1.0059 0.046 Uiso 1 1 calc R . .
C10 C 0.2720(3) -0.0303(2) 1.07854(15) 0.0313(7) Uani 1 1 d . . .
H10A H 0.2209 -0.0849 1.0784 0.047 Uiso 1 1 calc R . .
H10B H 0.2578 -0.0069 1.1278 0.047 Uiso 1 1 calc R . .
H10C H 0.3675 -0.0604 1.0632 0.047 Uiso 1 1 calc R . .
C11 C 0.3507(3) -0.2296(2) 0.84917(15) 0.0200(6) Uani 1 1 d . . .
C12 C 0.4595(3) -0.2380(2) 0.78064(16) 0.0319(7) Uani 1 1 d . . .
H12A H 0.4203 -0.2004 0.7384 0.048 Uiso 1 1 calc R . .
H12B H 0.4959 -0.3133 0.7718 0.048 Uiso 1 1 calc R . .
H12C H 0.5316 -0.2056 0.7881 0.048 Uiso 1 1 calc R . .
C13 C 0.2407(3) -0.2852(2) 0.83876(16) 0.0264(6) Uani 1 1 d . . .
H13A H 0.1716 -0.2801 0.8823 0.040 Uiso 1 1 calc R . .
H13B H 0.2800 -0.3605 0.8311 0.040 Uiso 1 1 calc R . .
H13C H 0.2005 -0.2504 0.7962 0.040 Uiso 1 1 calc R . .
C14 C 0.4180(3) -0.2912(2) 0.91248(16) 0.0285(7) Uani 1 1 d . . .
H14A H 0.4845 -0.2546 0.9222 0.043 Uiso 1 1 calc R . .
H14B H 0.4623 -0.3637 0.8995 0.043 Uiso 1 1 calc R . .
H14C H 0.3502 -0.2946 0.9562 0.043 Uiso 1 1 calc R . .
C15 C 0.3208(3) 0.3248(2) 0.84129(14) 0.0204(6) Uani 1 1 d . . .
C16 C 0.4398(3) 0.2525(2) 0.81713(15) 0.0229(6) Uani 1 1 d . . .
H16 H 0.4390 0.1984 0.7872 0.028 Uiso 1 1 calc R . .
C17 C 0.5589(3) 0.2602(2) 0.83698(15) 0.0245(6) Uani 1 1 d . . .
H17 H 0.6398 0.2119 0.8198 0.029 Uiso 1 1 calc R . .
C18 C 0.5609(3) 0.3374(2) 0.88154(15) 0.0269(7) Uani 1 1 d . . .
H18 H 0.6427 0.3422 0.8950 0.032 Uiso 1 1 calc R . .
C19 C 0.4435(3) 0.4072(2) 0.90632(17) 0.0284(7) Uani 1 1 d . . .
H19 H 0.4445 0.4598 0.9375 0.034 Uiso 1 1 calc R . .
C20 C 0.3234(3) 0.4017(2) 0.88623(16) 0.0251(6) Uani 1 1 d . . .
H20 H 0.2431 0.4507 0.9033 0.030 Uiso 1 1 calc R . .
C21 C 0.0347(3) 0.4042(2) 0.85889(15) 0.0204(6) Uani 1 1 d . . .
C22 C -0.0719(3) 0.3879(2) 0.91331(16) 0.0281(7) Uani 1 1 d . . .
H22 H -0.0738 0.3179 0.9352 0.034 Uiso 1 1 calc R . .
C23 C -0.1747(3) 0.4729(3) 0.93554(19) 0.0378(8) Uani 1 1 d . . .
H23 H -0.2468 0.4611 0.9725 0.045 Uiso 1 1 calc R . .
C24 C -0.1728(3) 0.5752(3) 0.90407(19) 0.0392(8) Uani 1 1 d . . .
H24 H -0.2435 0.6334 0.9194 0.047 Uiso 1 1 calc R . .
C25 C -0.0684(3) 0.5925(3) 0.85066(18) 0.0360(8) Uani 1 1 d . . .
H25 H -0.0670 0.6627 0.8292 0.043 Uiso 1 1 calc R . .
C26 C 0.0349(3) 0.5077(2) 0.82793(16) 0.0256(6) Uani 1 1 d . . .
H26 H 0.1065 0.5204 0.7909 0.031 Uiso 1 1 calc R . .
C27 C 0.2120(3) -0.0338(2) 0.60827(14) 0.0188(6) Uani 1 1 d . . .
C28 C 0.3510(3) -0.0562(2) 0.58808(15) 0.0218(6) Uani 1 1 d . . .
H28 H 0.4052 -0.0380 0.6181 0.026 Uiso 1 1 calc R . .
C29 C 0.4101(3) -0.1049(2) 0.52440(15) 0.0244(6) Uani 1 1 d . . .
H29 H 0.5047 -0.1194 0.5108 0.029 Uiso 1 1 calc R . .
C30 C 0.3325(3) -0.1324(2) 0.48060(15) 0.0250(6) Uani 1 1 d . . .
H30 H 0.3736 -0.1660 0.4371 0.030 Uiso 1 1 calc R . .
C31 C 0.1948(3) -0.1107(2) 0.50030(15) 0.0250(6) Uani 1 1 d . . .
H31 H 0.1415 -0.1298 0.4702 0.030 Uiso 1 1 calc R . .
C32 C 0.1339(3) -0.0615(2) 0.56338(14) 0.0204(6) Uani 1 1 d . . .
H32 H 0.0392 -0.0464 0.5762 0.024 Uiso 1 1 calc R . .
C33 C -0.0309(2) -0.0005(2) 0.70872(13) 0.0179(6) Uani 1 1 d . . .
C34 C -0.0553(3) -0.1011(2) 0.73259(14) 0.0215(6) Uani 1 1 d . . .
H34 H 0.0162 -0.1582 0.7436 0.026 Uiso 1 1 calc R . .
C35 C -0.1840(3) -0.1186(2) 0.74040(15) 0.0249(6) Uani 1 1 d . . .
H35 H -0.1998 -0.1877 0.7565 0.030 Uiso 1 1 calc R . .
C36 C -0.2895(3) -0.0358(2) 0.72485(14) 0.0239(6) Uani 1 1 d . . .
H36 H -0.3774 -0.0479 0.7309 0.029 Uiso 1 1 calc R . .
C37 C -0.2657(3) 0.0641(2) 0.70060(14) 0.0225(6) Uani 1 1 d . . .
H37 H -0.3374 0.1208 0.6893 0.027 Uiso 1 1 calc R . .
C38 C -0.1376(2) 0.0821(2) 0.69275(14) 0.0196(6) Uani 1 1 d . . .
H38 H -0.1223 0.1512 0.6763 0.024 Uiso 1 1 calc R . .
O1 O 0.14712(17) 0.21069(13) 0.90282(9) 0.0175(4) Uani 1 1 d . . .
O2 O 0.22299(17) -0.06668(13) 0.74497(9) 0.0173(4) Uani 1 1 d . . .
P1 P 0.16658(6) 0.29146(5) 0.82893(4) 0.01726(15) Uani 1 1 d . . .
P2 P 0.13720(6) 0.02644(5) 0.69393(4) 0.01685(15) Uani 1 1 d . . .
C41 C 0.1365(3) 0.4547(2) 0.64565(14) 0.0213(6) Uani 1 1 d . . .
C42 C 0.2602(3) 0.4548(2) 0.66413(15) 0.0236(6) Uani 1 1 d . . .
H42 H 0.3196 0.3890 0.6747 0.028 Uiso 1 1 calc R . .
C43 C 0.2968(3) 0.5503(2) 0.66717(16) 0.0278(7) Uani 1 1 d . . .
H43 H 0.3808 0.5496 0.6803 0.033 Uiso 1 1 calc R . .
C44 C 0.2120(3) 0.6467(2) 0.65123(16) 0.0290(7) Uani 1 1 d . . .
H44 H 0.2382 0.7119 0.6525 0.035 Uiso 1 1 calc R . .
C45 C 0.0882(3) 0.6477(2) 0.63332(16) 0.0288(7) Uani 1 1 d . . .
H45 H 0.0287 0.7138 0.6237 0.035 Uiso 1 1 calc R . .
C46 C 0.0510(3) 0.5525(2) 0.62944(15) 0.0252(6) Uani 1 1 d . . .
H46 H -0.0327 0.5538 0.6158 0.030 Uiso 1 1 calc R . .
C47 C -0.0826(3) 0.3637(2) 0.63088(15) 0.0215(6) Uani 1 1 d . . .
C48 C -0.1757(3) 0.3974(2) 0.69149(16) 0.0295(7) Uani 1 1 d . . .
H48 H -0.1461 0.4087 0.7343 0.035 Uiso 1 1 calc R . .
C49 C -0.3122(3) 0.4147(3) 0.68994(18) 0.0374(8) Uani 1 1 d . . .
H49 H -0.3752 0.4378 0.7316 0.045 Uiso 1 1 calc R . .
C50 C -0.3559(3) 0.3984(3) 0.6283(2) 0.0389(8) Uani 1 1 d . . .
H50 H -0.4490 0.4070 0.6283 0.047 Uiso 1 1 calc R . .
C51 C -0.2662(3) 0.3697(2) 0.56661(19) 0.0347(8) Uani 1 1 d . . .
H51 H -0.2971 0.3613 0.5235 0.042 Uiso 1 1 calc R . .
C52 C -0.1297(3) 0.3531(2) 0.56766(17) 0.0267(6) Uani 1 1 d . . .
H52 H -0.0676 0.3342 0.5247 0.032 Uiso 1 1 calc R . .
C53 C 0.1765(3) 0.2944(2) 0.54620(14) 0.0203(6) Uani 1 1 d . . .
C54 C 0.2540(3) 0.3580(2) 0.50079(15) 0.0256(6) Uani 1 1 d . . .
H54 H 0.2680 0.4199 0.5180 0.031 Uiso 1 1 calc R . .
C55 C 0.3110(3) 0.3309(2) 0.43035(16) 0.0314(7) Uani 1 1 d . . .
H55 H 0.3642 0.3744 0.3998 0.038 Uiso 1 1 calc R . .
C56 C 0.2908(3) 0.2411(2) 0.40431(16) 0.0292(7) Uani 1 1 d . . .
H56 H 0.3287 0.2238 0.3559 0.035 Uiso 1 1 calc R . .
C57 C 0.2148(3) 0.1766(2) 0.44929(15) 0.0247(6) Uani 1 1 d . . .
H57 H 0.2007 0.1148 0.4320 0.030 Uiso 1 1 calc R . .
C58 C 0.1597(3) 0.2034(2) 0.51978(15) 0.0221(6) Uani 1 1 d . . .
H58 H 0.1093 0.1583 0.5508 0.027 Uiso 1 1 calc R . .
P41 P 0.09503(7) 0.32584(6) 0.63933(4) 0.01872(15) Uani 1 1 d . . .
C61 C -0.0282(3) 0.2066(2) 0.78666(15) 0.0210(6) Uani 1 1 d . . .
O61 O -0.12828(19) 0.21560(15) 0.82070(10) 0.0248(4) 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
Cl1 Ru1 2.4691(8) . ?
Ru1 C61 1.853(3) . ?
Ru1 C1 2.111(2) . ?
Ru1 P1 2.3612(9) . ?
Ru1 P2 2.3670(9) . ?
Ru1 P41 2.4322(9) . ?
C1 C6 1.382(4) . ?
C1 C2 1.383(3) . ?
C2 C3 1.393(4) . ?
C2 O1 1.404(3) . ?
C3 C4 1.397(4) . ?
C3 C7 1.540(4) . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C11 1.535(4) . ?
C6 O2 1.406(3) . ?
C7 C10 1.521(4) . ?
C7 C9 1.537(4) . ?
C7 C8 1.543(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.532(4) . ?
C11 C13 1.542(4) . ?
C11 C12 1.542(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.386(4) . ?
C15 C16 1.400(4) . ?
C15 P1 1.821(3) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.394(4) . ?
C21 C22 1.398(4) . ?
C21 P1 1.814(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.396(4) . ?
C27 C32 1.401(4) . ?
C27 P2 1.826(3) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 C38 1.397(4) . ?
C33 P2 1.831(3) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1 P1 1.6410(18) . ?
O2 P2 1.6413(18) . ?
C41 C42 1.396(4) . ?
C41 C46 1.401(4) . ?
C41 P41 1.839(3) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.389(4) . ?
C47 C52 1.395(4) . ?
C47 P41 1.832(3) . ?
C48 C49 1.392(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.390(4) . ?
C53 C54 1.393(4) . ?
C53 P41 1.839(3) . ?
C54 C55 1.391(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C61 O61 1.105(3) . ?
 
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
C61 Ru1 C1 86.92(10) . . ?
C61 Ru1 P1 82.15(9) . . ?
C1 Ru1 P1 76.90(7) . . ?
C61 Ru1 P2 92.21(9) . . ?
C1 Ru1 P2 75.97(7) . . ?
P1 Ru1 P2 152.54(3) . . ?
C61 Ru1 P41 95.59(8) . . ?
C1 Ru1 P41 176.88(7) . . ?
P1 Ru1 P41 101.58(3) . . ?
P2 Ru1 P41 105.72(3) . . ?
C61 Ru1 Cl1 178.26(8) . . ?
C1 Ru1 Cl1 92.28(7) . . ?
P1 Ru1 Cl1 99.19(3) . . ?
P2 Ru1 Cl1 86.10(3) . . ?
P41 Ru1 Cl1 85.26(3) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 Ru1 122.20(18) . . ?
C2 C1 Ru1 120.24(18) . . ?
C1 C2 C3 123.6(2) . . ?
C1 C2 O1 117.5(2) . . ?
C3 C2 O1 118.9(2) . . ?
C2 C3 C4 114.9(2) . . ?
C2 C3 C7 123.0(2) . . ?
C4 C3 C7 122.1(2) . . ?
C3 C4 C5 124.9(2) . . ?
C3 C4 H4 117.5 . . ?
C5 C4 H4 117.5 . . ?
C6 C5 C4 115.1(2) . . ?
C6 C5 C11 123.7(2) . . ?
C4 C5 C11 121.1(2) . . ?
C1 C6 C5 123.2(2) . . ?
C1 C6 O2 117.2(2) . . ?
C5 C6 O2 119.6(2) . . ?
C10 C7 C9 107.2(2) . . ?
C10 C7 C3 111.7(2) . . ?
C9 C7 C3 110.6(2) . . ?
C10 C7 C8 107.6(2) . . ?
C9 C7 C8 110.1(2) . . ?
C3 C7 C8 109.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C5 111.7(2) . . ?
C14 C11 C13 108.0(2) . . ?
C5 C11 C13 110.5(2) . . ?
C14 C11 C12 106.7(2) . . ?
C5 C11 C12 110.4(2) . . ?
C13 C11 C12 109.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.3(2) . . ?
C20 C15 P1 122.9(2) . . ?
C16 C15 P1 116.2(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.0(3) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 121.6(2) . . ?
C22 C21 P1 119.9(2) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C32 119.0(2) . . ?
C28 C27 P2 119.3(2) . . ?
C32 C27 P2 121.7(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C27 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 118.8(2) . . ?
C34 C33 P2 122.3(2) . . ?
C38 C33 P2 118.8(2) . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C2 O1 P1 113.72(15) . . ?
C6 O2 P2 115.46(15) . . ?
O1 P1 C21 97.73(11) . . ?
O1 P1 C15 98.21(11) . . ?
C21 P1 C15 105.09(12) . . ?
O1 P1 Ru1 102.25(7) . . ?
C21 P1 Ru1 121.21(9) . . ?
C15 P1 Ru1 125.40(9) . . ?
O2 P2 C27 95.14(11) . . ?
O2 P2 C33 105.50(11) . . ?
C27 P2 C33 101.68(12) . . ?
O2 P2 Ru1 104.59(7) . . ?
C27 P2 Ru1 131.87(9) . . ?
C33 P2 Ru1 114.07(9) . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P41 118.7(2) . . ?
C46 C41 P41 122.3(2) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C48 C47 C52 118.2(3) . . ?
C48 C47 P41 118.8(2) . . ?
C52 C47 P41 122.8(2) . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C58 C53 C54 118.5(3) . . ?
C58 C53 P41 118.6(2) . . ?
C54 C53 P41 123.0(2) . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.7(3) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 119.4(3) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C53 121.6(3) . . ?
C57 C58 H58 119.2 . . ?
C53 C58 H58 119.2 . . ?
C47 P41 C53 102.69(12) . . ?
C47 P41 C41 103.07(13) . . ?
C53 P41 C41 101.95(12) . . ?
C47 P41 Ru1 113.93(9) . . ?
C53 P41 Ru1 116.99(9) . . ?
C41 P41 Ru1 116.22(9) . . ?
O61 C61 Ru1 174.9(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.598
_refine_diff_density_min   -0.578
_refine_diff_density_rms    0.090
