data_2005src0806b
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. R. B. Bedforf
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C58 H55 Cl4 O3 P3 Ru'
_chemical_formula_weight          1135.80
 
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                    13.1434(9)
_cell_length_b                    13.5460(10)
_cell_length_c                    15.5201(10)
_cell_angle_alpha                 102.394(5)
_cell_angle_beta                  104.117(5)
_cell_angle_gamma                 92.925(5)
_cell_volume                      2601.7(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     11708
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.48
_exptl_crystal_size_mid           0.32
_exptl_crystal_size_min           0.24
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.450
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1168
_exptl_absorpt_coefficient_mu     0.644
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7473
_exptl_absorpt_correction_T_max   0.8607
_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    'graphite'
_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             56493
_diffrn_reflns_av_R_equivalents   0.0320
_diffrn_reflns_av_sigmaI/netI     0.0287
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.08
_diffrn_reflns_theta_max          27.48
_reflns_number_total              11904
_reflns_number_gt                 10460
_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)+(0.0359P)²+2.9624P] 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      SHELXL
_refine_ls_extinction_coef        0.0016(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          11904
_refine_ls_number_parameters      629
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0394
_refine_ls_R_factor_gt            0.0320
_refine_ls_wR_factor_ref          0.0822
_refine_ls_wR_factor_gt           0.0785
_refine_ls_goodness_of_fit_ref    1.037
_refine_ls_restrained_S_all       1.037
_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 0.77536(4) 0.40885(4) 0.93385(3) 0.02046(11) Uani 1 1 d . . .
Ru1 Ru 0.718054(11) 0.269552(11) 0.797130(10) 0.01099(5) Uani 1 1 d . . .
C1 C 0.79328(14) 0.35400(14) 0.72806(13) 0.0123(4) Uani 1 1 d . . .
C2 C 0.90235(15) 0.36764(14) 0.74608(13) 0.0129(4) Uani 1 1 d . . .
C3 C 0.95622(15) 0.43278(15) 0.70928(13) 0.0141(4) Uani 1 1 d . . .
C4 C 0.89195(15) 0.48405(15) 0.65139(13) 0.0151(4) Uani 1 1 d . . .
H4 H 0.9260 0.5306 0.6267 0.018 Uiso 1 1 calc R . .
C5 C 0.78184(15) 0.47228(15) 0.62703(13) 0.0148(4) Uani 1 1 d . . .
C6 C 0.73596(14) 0.40353(14) 0.66572(13) 0.0131(4) Uani 1 1 d . . .
C7 C 1.07698(15) 0.45040(16) 0.73120(14) 0.0171(4) Uani 1 1 d . . .
C8 C 1.12289(16) 0.35055(17) 0.70144(16) 0.0237(5) Uani 1 1 d . . .
H8A H 1.0984 0.3261 0.6349 0.036 Uiso 1 1 calc R . .
H8B H 1.0994 0.2995 0.7307 0.036 Uiso 1 1 calc R . .
H8C H 1.2001 0.3623 0.7198 0.036 Uiso 1 1 calc R . .
C9 C 1.12303(16) 0.49421(17) 0.83431(14) 0.0212(4) Uani 1 1 d . . .
H9A H 1.2001 0.5063 0.8479 0.032 Uiso 1 1 calc R . .
H9B H 1.1040 0.4458 0.8680 0.032 Uiso 1 1 calc R . .
H9C H 1.0944 0.5585 0.8528 0.032 Uiso 1 1 calc R . .
C10 C 1.11206(16) 0.52581(18) 0.68100(15) 0.0237(5) Uani 1 1 d . . .
H10A H 1.0815 0.5007 0.6151 0.036 Uiso 1 1 calc R . .
H10B H 1.1892 0.5332 0.6941 0.036 Uiso 1 1 calc R . .
H10C H 1.0880 0.5919 0.7016 0.036 Uiso 1 1 calc R . .
C11 C 0.71763(16) 0.53235(17) 0.56297(15) 0.0201(4) Uani 1 1 d . . .
C12 C 0.64662(18) 0.59716(19) 0.61187(17) 0.0275(5) Uani 1 1 d . . .
H12A H 0.6079 0.6370 0.5714 0.041 Uiso 1 1 calc R . .
H12B H 0.6903 0.6432 0.6678 0.041 Uiso 1 1 calc R . .
H12C H 0.5964 0.5526 0.6275 0.041 Uiso 1 1 calc R . .
C13 C 0.65067(19) 0.4585(2) 0.47588(16) 0.0330(6) Uani 1 1 d . . .
H13A H 0.6083 0.4969 0.4362 0.050 Uiso 1 1 calc R . .
H13B H 0.6038 0.4111 0.4922 0.050 Uiso 1 1 calc R . .
H13C H 0.6971 0.4203 0.4436 0.050 Uiso 1 1 calc R . .
C14 C 0.78884(18) 0.60561(19) 0.53482(17) 0.0277(5) Uani 1 1 d . . .
H14A H 0.8362 0.5672 0.5039 0.042 Uiso 1 1 calc R . .
H14B H 0.8307 0.6552 0.5893 0.042 Uiso 1 1 calc R . .
H14C H 0.7452 0.6413 0.4932 0.042 Uiso 1 1 calc R . .
C15 C 0.97999(15) 0.24389(15) 0.95051(14) 0.0172(4) Uani 1 1 d . . .
C16 C 1.02265(16) 0.34044(16) 1.00413(14) 0.0184(4) Uani 1 1 d . . .
H16 H 1.0076 0.3987 0.9804 0.022 Uiso 1 1 calc R . .
C17 C 1.08697(17) 0.35195(18) 1.09203(15) 0.0245(5) Uani 1 1 d . . .
H17 H 1.1158 0.4179 1.1282 0.029 Uiso 1 1 calc R . .
C18 C 1.1090(2) 0.2673(2) 1.12671(17) 0.0332(6) Uani 1 1 d . . .
H18 H 1.1523 0.2753 1.1870 0.040 Uiso 1 1 calc R . .
C19 C 1.0681(2) 0.1711(2) 1.07404(18) 0.0388(6) Uani 1 1 d . . .
H19 H 1.0842 0.1132 1.0979 0.047 Uiso 1 1 calc R . .
C20 C 1.0037(2) 0.15922(18) 0.98619(16) 0.0297(5) Uani 1 1 d . . .
H20 H 0.9755 0.0930 0.9503 0.036 Uiso 1 1 calc R . .
C21 C 0.92250(16) 0.10794(16) 0.77851(14) 0.0181(4) Uani 1 1 d . . .
C22 C 1.02112(18) 0.09866(18) 0.76124(17) 0.0282(5) Uani 1 1 d . . .
H22 H 1.0721 0.1565 0.7787 0.034 Uiso 1 1 calc R . .
C23 C 1.0450(2) 0.0054(2) 0.7187(2) 0.0380(6) Uani 1 1 d . . .
H23 H 1.1121 -0.0005 0.7063 0.046 Uiso 1 1 calc R . .
C24 C 0.9716(2) -0.07930(19) 0.69402(18) 0.0364(6) Uani 1 1 d . . .
H24 H 0.9883 -0.1432 0.6648 0.044 Uiso 1 1 calc R . .
C25 C 0.8744(2) -0.07120(17) 0.71176(16) 0.0293(5) Uani 1 1 d . . .
H25 H 0.8243 -0.1296 0.6952 0.035 Uiso 1 1 calc R . .
C26 C 0.84964(17) 0.02244(16) 0.75388(14) 0.0208(4) Uani 1 1 d . . .
H26 H 0.7824 0.0279 0.7659 0.025 Uiso 1 1 calc R . .
C27 C 0.53834(15) 0.46604(14) 0.77145(13) 0.0137(4) Uani 1 1 d . . .
C28 C 0.62195(16) 0.54007(15) 0.82126(14) 0.0171(4) Uani 1 1 d . . .
H28 H 0.6925 0.5236 0.8292 0.021 Uiso 1 1 calc R . .
C29 C 0.60273(18) 0.63704(16) 0.85912(14) 0.0212(4) Uani 1 1 d . . .
H29 H 0.6601 0.6869 0.8929 0.025 Uiso 1 1 calc R . .
C30 C 0.50054(19) 0.66160(17) 0.84798(16) 0.0249(5) Uani 1 1 d . . .
H30 H 0.4874 0.7280 0.8749 0.030 Uiso 1 1 calc R . .
C31 C 0.41720(18) 0.58933(17) 0.79758(17) 0.0261(5) Uani 1 1 d . . .
H31 H 0.3469 0.6066 0.7897 0.031 Uiso 1 1 calc R . .
C32 C 0.43531(16) 0.49167(16) 0.75839(15) 0.0200(4) Uani 1 1 d . . .
H32 H 0.3778 0.4428 0.7229 0.024 Uiso 1 1 calc R . .
C33 C 0.46065(15) 0.26702(14) 0.64672(13) 0.0142(4) Uani 1 1 d . . .
C34 C 0.46014(16) 0.21703(16) 0.55789(14) 0.0198(4) Uani 1 1 d . . .
H34 H 0.5176 0.2313 0.5338 0.024 Uiso 1 1 calc R . .
C35 C 0.37572(18) 0.14645(17) 0.50468(15) 0.0262(5) Uani 1 1 d . . .
H35 H 0.3761 0.1126 0.4444 0.031 Uiso 1 1 calc R . .
C36 C 0.29126(18) 0.12510(17) 0.53864(16) 0.0263(5) Uani 1 1 d . . .
H36 H 0.2341 0.0764 0.5021 0.032 Uiso 1 1 calc R . .
C37 C 0.29053(16) 0.17513(16) 0.62608(15) 0.0222(4) Uani 1 1 d . . .
H37 H 0.2320 0.1615 0.6492 0.027 Uiso 1 1 calc R . .
C38 C 0.37486(15) 0.24514(15) 0.68040(14) 0.0165(4) Uani 1 1 d . . .
H38 H 0.3741 0.2783 0.7407 0.020 Uiso 1 1 calc R . .
O1 O 0.96022(10) 0.31320(10) 0.80472(9) 0.0151(3) Uani 1 1 d . . .
O2 O 0.62587(10) 0.38315(11) 0.64204(9) 0.0147(3) Uani 1 1 d . . .
P1 P 0.89199(4) 0.22975(4) 0.83714(3) 0.01352(10) Uani 1 1 d . . .
P2 P 0.57847(4) 0.34619(4) 0.71998(3) 0.01189(10) Uani 1 1 d . . .
C41 C 0.67827(16) 0.17410(15) 0.99907(14) 0.0183(4) Uani 1 1 d . . .
C42 C 0.77811(18) 0.22008(17) 1.04833(15) 0.0244(5) Uani 1 1 d . . .
H42 H 0.8198 0.2557 1.0202 0.029 Uiso 1 1 calc R . .
C43 C 0.8180(2) 0.2145(2) 1.13899(17) 0.0327(5) Uani 1 1 d . . .
H43 H 0.8874 0.2445 1.1717 0.039 Uiso 1 1 calc R . .
C44 C 0.7567(2) 0.16555(19) 1.18114(16) 0.0306(5) Uani 1 1 d . . .
H44 H 0.7835 0.1627 1.2431 0.037 Uiso 1 1 calc R . .
C45 C 0.6565(2) 0.12065(18) 1.13297(16) 0.0274(5) Uani 1 1 d . . .
H45 H 0.6140 0.0873 1.1620 0.033 Uiso 1 1 calc R . .
C46 C 0.61771(18) 0.12410(17) 1.04256(16) 0.0234(5) Uani 1 1 d . . .
H46 H 0.5491 0.0921 1.0096 0.028 Uiso 1 1 calc R . .
C47 C 0.58753(17) 0.04821(15) 0.82040(15) 0.0205(4) Uani 1 1 d . . .
C48 C 0.6392(2) -0.02848(17) 0.85353(18) 0.0284(5) Uani 1 1 d . . .
H48 H 0.6874 -0.0136 0.9124 0.034 Uiso 1 1 calc R . .
C49 C 0.6194(2) -0.12780(18) 0.7991(2) 0.0402(7) Uani 1 1 d . . .
H49 H 0.6552 -0.1802 0.8211 0.048 Uiso 1 1 calc R . .
C50 C 0.5495(2) -0.15029(19) 0.7149(2) 0.0433(7) Uani 1 1 d . . .
H50 H 0.5360 -0.2183 0.6792 0.052 Uiso 1 1 calc R . .
C51 C 0.4986(2) -0.07466(19) 0.68162(19) 0.0372(6) Uani 1 1 d . . .
H51 H 0.4503 -0.0904 0.6228 0.045 Uiso 1 1 calc R . .
C52 C 0.51767(18) 0.02476(17) 0.73398(16) 0.0267(5) Uani 1 1 d . . .
H52 H 0.4828 0.0769 0.7106 0.032 Uiso 1 1 calc R . .
C53 C 0.49729(16) 0.22793(16) 0.89127(14) 0.0178(4) Uani 1 1 d . . .
C54 C 0.40597(17) 0.16363(18) 0.87895(16) 0.0240(5) Uani 1 1 d . . .
H54 H 0.4068 0.0920 0.8621 0.029 Uiso 1 1 calc R . .
C55 C 0.31410(18) 0.2034(2) 0.89115(16) 0.0291(5) Uani 1 1 d . . .
H55 H 0.2524 0.1590 0.8829 0.035 Uiso 1 1 calc R . .
C56 C 0.31188(18) 0.3076(2) 0.91529(16) 0.0301(5) Uani 1 1 d . . .
H56 H 0.2484 0.3348 0.9225 0.036 Uiso 1 1 calc R . .
C57 C 0.40213(18) 0.37212(18) 0.92878(15) 0.0252(5) Uani 1 1 d . . .
H57 H 0.4007 0.4436 0.9457 0.030 Uiso 1 1 calc R . .
C58 C 0.49502(17) 0.33279(16) 0.91765(14) 0.0191(4) Uani 1 1 d . . .
H58 H 0.5571 0.3775 0.9280 0.023 Uiso 1 1 calc R . .
P41 P 0.62326(4) 0.18185(4) 0.88039(4) 0.01472(11) Uani 1 1 d . . .
C61 C 0.68472(15) 0.16503(16) 0.68945(17) 0.0194(4) Uani 1 1 d . . .
O61 O 0.66812(12) 0.10882(13) 0.62617(11) 0.0267(3) Uani 1 1 d . . .
C71 C 0.8637(2) 0.2294(2) 0.51041(17) 0.0376(6) Uani 1 1 d . . .
H71 H 0.8540 0.2744 0.5673 0.045 Uiso 1 1 calc R . .
Cl71 Cl 0.93223(8) 0.12886(6) 0.53909(6) 0.0658(3) Uani 1 1 d . . .
Cl72 Cl 0.93389(6) 0.30137(5) 0.45739(5) 0.04209(16) Uani 1 1 d . . .
Cl73 Cl 0.74044(7) 0.18203(9) 0.43639(7) 0.0757(3) 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 2.4468(6) . ?
Ru1 C61 1.885(2) . ?
Ru1 C1 2.0888(19) . ?
Ru1 P1 2.3408(5) . ?
Ru1 P2 2.3524(5) . ?
Ru1 P41 2.4345(5) . ?
C1 C2 1.387(3) . ?
C1 C6 1.389(3) . ?
C2 O1 1.399(2) . ?
C2 C3 1.399(3) . ?
C3 C4 1.400(3) . ?
C3 C7 1.535(3) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C11 1.540(3) . ?
C6 O2 1.400(2) . ?
C7 C10 1.527(3) . ?
C7 C8 1.536(3) . ?
C7 C9 1.537(3) . ?
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 1.530(3) . ?
C11 C13 1.533(3) . ?
C11 C12 1.537(3) . ?
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 1.394(3) . ?
C15 C16 1.396(3) . ?
C15 P1 1.819(2) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(3) . ?
C21 C22 1.393(3) . ?
C21 P1 1.820(2) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.393(3) . ?
C27 C28 1.397(3) . ?
C27 P2 1.8134(19) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(3) . ?
C33 C34 1.398(3) . ?
C33 P2 1.8135(19) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1 P1 1.6419(14) . ?
O2 P2 1.6424(14) . ?
C41 C42 1.385(3) . ?
C41 C46 1.397(3) . ?
C41 P41 1.835(2) . ?
C42 C43 1.396(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.389(3) . ?
C47 C48 1.391(3) . ?
C47 P41 1.828(2) . ?
C48 C49 1.400(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.395(3) . ?
C53 C58 1.395(3) . ?
C53 P41 1.832(2) . ?
C54 C55 1.385(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C61 O61 1.072(3) . ?
C71 Cl73 1.740(3) . ?
C71 Cl71 1.747(3) . ?
C71 Cl72 1.761(3) . ?
C71 H71 1.0000 . ?
 
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 86.96(8) . . ?
C61 Ru1 P1 91.68(6) . . ?
C1 Ru1 P1 77.68(5) . . ?
C61 Ru1 P2 85.37(6) . . ?
C1 Ru1 P2 77.62(5) . . ?
P1 Ru1 P2 155.240(19) . . ?
C61 Ru1 P41 95.65(6) . . ?
C1 Ru1 P41 175.77(5) . . ?
P1 Ru1 P41 105.520(18) . . ?
P2 Ru1 P41 99.236(18) . . ?
C61 Ru1 Cl1 175.14(6) . . ?
C1 Ru1 Cl1 89.02(5) . . ?
P1 Ru1 Cl1 84.793(19) . . ?
P2 Ru1 Cl1 96.438(18) . . ?
P41 Ru1 Cl1 88.530(19) . . ?
C2 C1 C6 117.22(17) . . ?
C2 C1 Ru1 121.59(14) . . ?
C6 C1 Ru1 121.10(13) . . ?
C1 C2 O1 117.42(16) . . ?
C1 C2 C3 123.43(17) . . ?
O1 C2 C3 119.16(16) . . ?
C4 C3 C2 115.19(17) . . ?
C4 C3 C7 121.21(17) . . ?
C2 C3 C7 123.58(17) . . ?
C5 C4 C3 125.21(18) . . ?
C5 C4 H4 117.4 . . ?
C3 C4 H4 117.4 . . ?
C4 C5 C6 114.94(17) . . ?
C4 C5 C11 121.55(17) . . ?
C6 C5 C11 123.51(17) . . ?
C1 C6 C5 123.78(17) . . ?
C1 C6 O2 117.10(16) . . ?
C5 C6 O2 119.11(16) . . ?
C10 C7 C3 111.29(16) . . ?
C10 C7 C8 107.41(17) . . ?
C3 C7 C8 110.65(17) . . ?
C10 C7 C9 107.95(17) . . ?
C3 C7 C9 109.73(16) . . ?
C8 C7 C9 109.74(17) . . ?
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 C13 107.98(19) . . ?
C14 C11 C12 106.82(18) . . ?
C13 C11 C12 110.30(19) . . ?
C14 C11 C5 111.95(17) . . ?
C13 C11 C5 109.74(18) . . ?
C12 C11 C5 109.99(17) . . ?
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 118.96(19) . . ?
C20 C15 P1 120.83(16) . . ?
C16 C15 P1 120.19(15) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P1 120.51(16) . . ?
C22 C21 P1 120.26(17) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.4(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 119.27(18) . . ?
C32 C27 P2 126.06(16) . . ?
C28 C27 P2 114.39(14) . . ?
C29 C28 C27 120.47(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.6(2) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C38 C33 C34 118.82(18) . . ?
C38 C33 P2 121.33(15) . . ?
C34 C33 P2 119.42(15) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.34(19) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C2 O1 P1 116.51(12) . . ?
C6 O2 P2 114.47(11) . . ?
O1 P1 C15 96.85(8) . . ?
O1 P1 C21 103.64(9) . . ?
C15 P1 C21 100.69(9) . . ?
O1 P1 Ru1 104.42(5) . . ?
C15 P1 Ru1 128.73(7) . . ?
C21 P1 Ru1 118.09(7) . . ?
O2 P2 C27 98.92(8) . . ?
O2 P2 C33 99.53(8) . . ?
C27 P2 C33 107.66(9) . . ?
O2 P2 Ru1 103.13(5) . . ?
C27 P2 Ru1 122.93(6) . . ?
C33 P2 Ru1 119.29(6) . . ?
C42 C41 C46 118.6(2) . . ?
C42 C41 P41 121.36(16) . . ?
C46 C41 P41 119.99(17) . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.8(2) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C47 C48 119.4(2) . . ?
C52 C47 P41 118.61(16) . . ?
C48 C47 P41 121.43(18) . . ?
C47 C48 C49 119.3(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 120.1(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.3(2) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C58 118.90(19) . . ?
C54 C53 P41 123.37(16) . . ?
C58 C53 P41 117.65(16) . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.9(2) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.3(2) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 120.2(2) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C47 P41 C53 104.06(10) . . ?
C47 P41 C41 102.57(10) . . ?
C53 P41 C41 98.77(9) . . ?
C47 P41 Ru1 109.96(7) . . ?
C53 P41 Ru1 115.53(7) . . ?
C41 P41 Ru1 123.60(7) . . ?
O61 C61 Ru1 176.28(19) . . ?
Cl73 C71 Cl71 109.73(16) . . ?
Cl73 C71 Cl72 109.12(15) . . ?
Cl71 C71 Cl72 110.90(16) . . ?
Cl73 C71 H71 109.0 . . ?
Cl71 C71 H71 109.0 . . ?
Cl72 C71 H71 109.0 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    1.119
_refine_diff_density_min   -0.841
_refine_diff_density_rms    0.072
