# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_c:\i2t0497
_database_code_depnum_ccdc_archive 'CCDC 911007'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 Cl P Ru S, F6 P, C H2 CL2'
_chemical_formula_sum            
'C30 H33 Cl3 F6 P2 Ru S'
_chemical_formula_weight         808.98
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'
F F 0.0171 0.0103 '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'
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                   10.148(2)
_cell_length_b                   10.774(3)
_cell_length_c                   16.677(6)
_cell_angle_alpha                81.18(2)
_cell_angle_beta                 79.32(2)
_cell_angle_gamma                68.398(17)
_cell_volume                     1658.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13808
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.405
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68119
_exptl_absorpt_correction_T_max  0.91641
_exptl_absorpt_process_details   
'Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(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  IPDS2T
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12855
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5709
_reflns_number_gt                4584
_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^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5709
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.000
_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
C12 C 0.2900(4) 0.1813(3) 0.1863(2) 0.0283(7) Uani 1 1 d . . .
C13 C -0.1299(4) 0.0828(4) 0.2013(2) 0.0346(8) Uani 1 1 d . . .
H13A H -0.1225 0.0082 0.2411 0.041 Uiso 1 1 calc R . .
C15 C -0.0133(4) 0.1956(3) 0.0856(2) 0.0282(8) Uani 1 1 d . . .
C17 C -0.0076(4) 0.0849(3) 0.1449(2) 0.0311(8) Uani 1 1 d . . .
H17A H 0.0797 0.0111 0.1468 0.037 Uiso 1 1 calc R . .
C18 C -0.2635(4) 0.1897(4) 0.1996(2) 0.0349(8) Uani 1 1 d . . .
C20 C 0.0851(4) 0.4006(4) 0.2788(2) 0.0318(8) Uani 1 1 d . . .
H20A H 0.0429 0.4179 0.3362 0.038 Uiso 1 1 calc R . .
H20B H 0.1681 0.4310 0.2628 0.038 Uiso 1 1 calc R . .
C21 C 0.2671(4) 0.1542(4) 0.3964(2) 0.0393(9) Uani 1 1 d . . .
H21A H 0.2961 0.2292 0.3774 0.047 Uiso 1 1 calc R . .
C22 C 0.3683(4) 0.0452(4) 0.1772(2) 0.0329(8) Uani 1 1 d . . .
H22A H 0.3409 -0.0221 0.2123 0.040 Uiso 1 1 calc R . .
C23 C -0.1458(4) 0.3063(4) 0.0878(2) 0.0328(8) Uani 1 1 d . . .
H23A H -0.1512 0.3847 0.0517 0.039 Uiso 1 1 calc R . .
C24 C -0.1861(4) 0.6013(4) 0.2609(2) 0.0361(9) Uani 1 1 d . . .
C25 C 0.3102(5) 0.0758(5) 0.4677(3) 0.0515(12) Uani 1 1 d . . .
H25A H 0.3683 0.0977 0.4977 0.062 Uiso 1 1 calc R . .
C29 C -0.3915(5) 0.1875(5) 0.2600(3) 0.0457(10) Uani 1 1 d . . .
H29C H -0.4634 0.2780 0.2608 0.055 Uiso 1 1 calc R . .
H29B H -0.3630 0.1562 0.3146 0.055 Uiso 1 1 calc R . .
H29A H -0.4322 0.1268 0.2441 0.055 Uiso 1 1 calc R . .
C30 C 0.1811(4) 0.1222(4) 0.3530(2) 0.0324(8) Uani 1 1 d . . .
C31 C 0.4490(4) 0.2422(4) 0.0738(2) 0.0365(9) Uani 1 1 d . . .
H31A H 0.4770 0.3089 0.0385 0.044 Uiso 1 1 calc R . .
C33 C -0.2696(4) 0.3020(4) 0.1426(2) 0.0339(8) Uani 1 1 d . . .
H33A H -0.3572 0.3756 0.1408 0.041 Uiso 1 1 calc R . .
C35 C 0.5256(4) 0.1077(4) 0.0651(3) 0.0406(9) Uani 1 1 d . . .
H35A H 0.6058 0.0827 0.0236 0.049 Uiso 1 1 calc R . .
C37 C 0.2692(5) -0.0328(5) 0.4948(3) 0.0564(13) Uani 1 1 d . . .
H37A H 0.2994 -0.0860 0.5435 0.068 Uiso 1 1 calc R . .
C38 C 0.1150(4) 0.1908(4) 0.0209(2) 0.0332(8) Uani 1 1 d . . .
H38A H 0.2037 0.1393 0.0463 0.040 Uiso 1 1 calc R . .
C39 C 0.1114(4) 0.1125(4) -0.0484(2) 0.0410(10) Uani 1 1 d . . .
H39C H 0.1915 0.1106 -0.0920 0.049 Uiso 1 1 calc R . .
H39B H 0.0209 0.1567 -0.0708 0.049 Uiso 1 1 calc R . .
H39A H 0.1197 0.0206 -0.0265 0.049 Uiso 1 1 calc R . .
C42 C -0.3271(5) 0.6118(4) 0.2674(3) 0.0483(11) Uani 1 1 d . . .
H42A H -0.3514 0.5473 0.2461 0.058 Uiso 1 1 calc R . .
C44 C 0.4866(4) 0.0093(4) 0.1163(3) 0.0399(9) Uani 1 1 d . . .
H44A H 0.5403 -0.0826 0.1101 0.048 Uiso 1 1 calc R . .
C45 C 0.1410(5) 0.0119(4) 0.3808(3) 0.0459(10) Uani 1 1 d . . .
H45A H 0.0832 -0.0109 0.3509 0.055 Uiso 1 1 calc R . .
C46 C 0.1219(5) 0.3278(4) -0.0139(2) 0.0421(10) Uani 1 1 d . . .
H46C H 0.2138 0.3164 -0.0487 0.050 Uiso 1 1 calc R . .
H46B H 0.1124 0.3804 0.0312 0.050 Uiso 1 1 calc R . .
H46A H 0.0437 0.3746 -0.0465 0.050 Uiso 1 1 calc R . .
C47 C -0.3976(6) 0.8113(5) 0.3359(3) 0.0610(14) Uani 1 1 d . . .
H47A H -0.4707 0.8840 0.3614 0.073 Uiso 1 1 calc R . .
C49 C 0.1845(6) -0.0656(5) 0.4519(3) 0.0584(13) Uani 1 1 d . . .
H49A H 0.1562 -0.1409 0.4712 0.070 Uiso 1 1 calc R . .
C51 C -0.1491(6) 0.6942(4) 0.2915(3) 0.0488(11) Uani 1 1 d . . .
H51A H -0.0515 0.6861 0.2866 0.059 Uiso 1 1 calc R . .
C52 C -0.4335(5) 0.7182(5) 0.3054(3) 0.0609(14) Uani 1 1 d . . .
H52A H -0.5311 0.7264 0.3103 0.073 Uiso 1 1 calc R . .
C59 C -0.2564(6) 0.8000(5) 0.3298(3) 0.0596(14) Uani 1 1 d . . .
H59A H -0.2323 0.8641 0.3516 0.071 Uiso 1 1 calc R . .
C60 C 0.3306(4) 0.2795(4) 0.1345(2) 0.0326(8) Uani 1 1 d . . .
H60A H 0.2778 0.3716 0.1404 0.039 Uiso 1 1 calc R . .
F29 F 0.3639(4) 0.5497(3) 0.2127(2) 0.0753(9) Uani 1 1 d . . .
F33 F 0.2487(3) 0.7964(3) 0.08095(19) 0.0631(8) Uani 1 1 d . . .
F37 F 0.1641(3) 0.6415(4) 0.1570(2) 0.0852(11) Uani 1 1 d . . .
F41 F 0.4521(4) 0.7021(4) 0.1352(2) 0.0849(11) Uani 1 1 d . . .
F49 F 0.3745(5) 0.5763(3) 0.0763(2) 0.0849(11) Uani 1 1 d . . .
F50 F 0.2418(5) 0.7699(3) 0.2173(2) 0.1011(14) Uani 1 1 d . . .
P5 P 0.30653(12) 0.67318(10) 0.14722(7) 0.0406(3) Uani 1 1 d . . .
P6 P 0.12909(10) 0.22483(9) 0.25976(6) 0.0265(2) Uani 1 1 d . . .
S3 S -0.04749(10) 0.47145(8) 0.20733(5) 0.0299(2) Uani 1 1 d . . .
Cl3 Cl -0.18075(10) 0.28652(9) 0.35355(5) 0.0355(2) Uani 1 1 d . . .
Ru1 Ru -0.08469(3) 0.26360(3) 0.212888(17) 0.02508(10) Uani 1 1 d . . .
Cl4 Cl 0.4379(3) 0.3994(2) 0.43885(15) 0.1222(8) Uani 1 1 d . . .
Cl5 Cl 0.1407(4) 0.5754(4) 0.4468(2) 0.1802(15) Uani 1 1 d . . .
C61 C 0.2810(11) 0.4813(10) 0.4971(5) 0.133(4) Uani 1 1 d . . .
H61A H 0.2519 0.4137 0.5359 0.160 Uiso 1 1 calc R . .
H61B H 0.2998 0.5405 0.5300 0.160 Uiso 1 1 calc R . .
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
C12 0.0239(17) 0.0288(18) 0.0315(18) -0.0016(14) -0.0070(14) -0.0074(14)
C13 0.039(2) 0.0292(19) 0.040(2) -0.0004(15) -0.0099(17) -0.0157(16)
C15 0.0285(18) 0.0272(17) 0.0280(17) -0.0047(14) -0.0050(14) -0.0076(15)
C17 0.0329(19) 0.0224(17) 0.0376(19) -0.0085(14) -0.0082(16) -0.0053(15)
C18 0.0278(19) 0.045(2) 0.038(2) -0.0092(16) -0.0063(16) -0.0164(17)
C20 0.0310(19) 0.0302(18) 0.0355(19) -0.0042(15) -0.0062(15) -0.0109(15)
C21 0.038(2) 0.038(2) 0.039(2) -0.0003(16) -0.0141(17) -0.0064(17)
C22 0.0266(18) 0.0285(18) 0.043(2) -0.0014(15) -0.0074(16) -0.0079(15)
C23 0.035(2) 0.0312(18) 0.0289(18) -0.0024(14) -0.0136(15) -0.0035(16)
C24 0.042(2) 0.0232(17) 0.0361(19) -0.0014(14) -0.0069(17) -0.0025(16)
C25 0.048(3) 0.060(3) 0.040(2) -0.004(2) -0.019(2) -0.005(2)
C29 0.033(2) 0.060(3) 0.050(2) -0.007(2) -0.0040(19) -0.023(2)
C30 0.0277(18) 0.0290(18) 0.0344(19) -0.0014(15) -0.0042(15) -0.0036(15)
C31 0.033(2) 0.041(2) 0.0356(19) 0.0015(16) -0.0026(16) -0.0159(17)
C33 0.0244(18) 0.039(2) 0.038(2) -0.0051(16) -0.0134(15) -0.0060(16)
C35 0.028(2) 0.049(2) 0.043(2) -0.0111(18) 0.0019(17) -0.0114(18)
C37 0.053(3) 0.055(3) 0.045(2) 0.007(2) -0.013(2) -0.002(2)
C38 0.0307(19) 0.0329(19) 0.0323(18) -0.0037(15) -0.0089(15) -0.0045(16)
C39 0.029(2) 0.052(2) 0.039(2) -0.0157(18) -0.0041(16) -0.0075(18)
C42 0.039(2) 0.040(2) 0.059(3) -0.0116(19) -0.015(2) 0.0003(19)
C44 0.029(2) 0.034(2) 0.050(2) -0.0096(17) -0.0019(17) -0.0026(17)
C45 0.043(2) 0.045(2) 0.049(2) 0.0097(19) -0.015(2) -0.016(2)
C46 0.040(2) 0.039(2) 0.039(2) 0.0008(17) -0.0023(18) -0.0078(18)
C47 0.066(3) 0.038(2) 0.057(3) -0.013(2) 0.001(2) 0.006(2)
C49 0.059(3) 0.047(3) 0.060(3) 0.016(2) -0.008(2) -0.016(2)
C51 0.060(3) 0.032(2) 0.052(2) -0.0096(18) 0.000(2) -0.014(2)
C52 0.041(3) 0.054(3) 0.066(3) -0.016(2) -0.010(2) 0.014(2)
C59 0.080(4) 0.036(2) 0.059(3) -0.020(2) 0.011(3) -0.019(2)
C60 0.0304(19) 0.0269(18) 0.039(2) 0.0002(15) -0.0070(16) -0.0088(15)
F29 0.084(2) 0.0566(17) 0.079(2) 0.0246(15) -0.0281(18) -0.0221(16)
F33 0.0505(16) 0.0453(15) 0.0814(19) 0.0241(14) -0.0115(14) -0.0136(13)
F37 0.0494(17) 0.087(2) 0.124(3) 0.037(2) -0.0212(18) -0.0434(17)
F41 0.061(2) 0.094(2) 0.115(3) 0.024(2) -0.032(2) -0.0487(19)
F49 0.116(3) 0.0542(18) 0.074(2) -0.0178(15) 0.019(2) -0.0279(19)
F50 0.156(4) 0.061(2) 0.075(2) -0.0225(17) 0.023(2) -0.037(2)
P5 0.0358(6) 0.0290(5) 0.0544(6) 0.0021(4) -0.0062(5) -0.0106(4)
P6 0.0223(4) 0.0243(4) 0.0313(4) -0.0017(3) -0.0058(3) -0.0056(4)
S3 0.0315(5) 0.0224(4) 0.0327(4) -0.0026(3) -0.0050(4) -0.0054(4)
Cl3 0.0337(5) 0.0400(5) 0.0301(4) -0.0045(4) -0.0003(4) -0.0113(4)
Ru1 0.02135(15) 0.02242(15) 0.02883(15) -0.00267(10) -0.00480(10) -0.00388(11)
Cl4 0.1211(17) 0.1324(18) 0.1292(17) -0.0769(15) 0.0275(14) -0.0590(15)
Cl5 0.177(3) 0.184(3) 0.204(3) -0.078(3) -0.092(3) -0.037(2)
C61 0.152(9) 0.137(8) 0.078(5) -0.040(5) -0.017(5) 0.001(7)
_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
C12 C60 1.394(5) . ?
C12 C22 1.404(5) . ?
C12 P6 1.805(4) . ?
C13 C17 1.417(6) . ?
C13 C18 1.421(5) . ?
C13 H13A 0.9500 . ?
C15 C17 1.419(5) . ?
C15 C23 1.430(5) . ?
C15 C38 1.519(5) . ?
C17 H17A 0.9500 . ?
C18 C33 1.409(6) . ?
C18 C29 1.495(6) . ?
C20 S3 1.836(4) . ?
C20 P6 1.842(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.389(6) . ?
C21 C30 1.392(6) . ?
C21 H21A 0.9500 . ?
C22 C44 1.396(6) . ?
C22 H22A 0.9500 . ?
C23 C33 1.421(6) . ?
C23 H23A 0.9500 . ?
C24 C42 1.378(7) . ?
C24 C51 1.382(6) . ?
C24 S3 1.790(4) . ?
C25 C37 1.369(8) . ?
C25 H25A 0.9500 . ?
C29 H29C 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29A 0.9800 . ?
C30 C45 1.382(6) . ?
C30 P6 1.807(4) . ?
C31 C35 1.384(6) . ?
C31 C60 1.395(5) . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9500 . ?
C35 C44 1.385(6) . ?
C35 H35A 0.9500 . ?
C37 C49 1.379(8) . ?
C37 H37A 0.9500 . ?
C38 C46 1.522(6) . ?
C38 C39 1.544(5) . ?
C38 H38A 1.0000 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C42 C52 1.393(6) . ?
C42 H42A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C49 1.386(6) . ?
C45 H45A 0.9500 . ?
C46 H46C 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46A 0.9800 . ?
C47 C52 1.376(8) . ?
C47 C59 1.378(9) . ?
C47 H47A 0.9500 . ?
C49 H49A 0.9500 . ?
C51 C59 1.395(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
F29 P5 1.588(3) . ?
F33 P5 1.595(3) . ?
F37 P5 1.579(3) . ?
F41 P5 1.591(3) . ?
F49 P5 1.585(3) . ?
F50 P5 1.571(3) . ?
P6 Ru1 2.3135(11) . ?
S3 Ru1 2.3901(11) . ?
Cl3 Ru1 2.3806(12) . ?
Cl4 C61 1.707(9) . ?
Cl5 C61 1.697(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
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
C60 C12 C22 119.9(3) . . ?
C60 C12 P6 121.4(3) . . ?
C22 C12 P6 118.5(3) . . ?
C17 C13 C18 121.5(3) . . ?
C17 C13 H13A 119.3 . . ?
C18 C13 H13A 119.3 . . ?
C17 C15 C23 116.9(3) . . ?
C17 C15 C38 120.2(3) . . ?
C23 C15 C38 122.8(3) . . ?
C13 C17 C15 121.1(3) . . ?
C13 C17 H17A 119.5 . . ?
C15 C17 H17A 119.5 . . ?
C33 C18 C13 118.0(4) . . ?
C33 C18 C29 120.7(3) . . ?
C13 C18 C29 121.1(4) . . ?
S3 C20 P6 95.35(18) . . ?
S3 C20 H20A 112.7 . . ?
P6 C20 H20A 112.7 . . ?
S3 C20 H20B 112.7 . . ?
P6 C20 H20B 112.7 . . ?
H20A C20 H20B 110.2 . . ?
C25 C21 C30 119.6(4) . . ?
C25 C21 H21A 120.2 . . ?
C30 C21 H21A 120.2 . . ?
C44 C22 C12 119.6(4) . . ?
C44 C22 H22A 120.2 . . ?
C12 C22 H22A 120.2 . . ?
C33 C23 C15 121.8(3) . . ?
C33 C23 H23A 119.1 . . ?
C15 C23 H23A 119.1 . . ?
C42 C24 C51 121.1(4) . . ?
C42 C24 S3 120.3(3) . . ?
C51 C24 S3 118.5(3) . . ?
C37 C25 C21 120.2(5) . . ?
C37 C25 H25A 119.9 . . ?
C21 C25 H25A 119.9 . . ?
C18 C29 H29C 109.5 . . ?
C18 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
C18 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
C45 C30 C21 119.6(4) . . ?
C45 C30 P6 121.9(3) . . ?
C21 C30 P6 118.4(3) . . ?
C35 C31 C60 119.9(4) . . ?
C35 C31 H31A 120.1 . . ?
C60 C31 H31A 120.1 . . ?
C18 C33 C23 120.5(3) . . ?
C18 C33 H33A 119.7 . . ?
C23 C33 H33A 119.7 . . ?
C31 C35 C44 120.8(4) . . ?
C31 C35 H35A 119.6 . . ?
C44 C35 H35A 119.6 . . ?
C25 C37 C49 120.6(4) . . ?
C25 C37 H37A 119.7 . . ?
C49 C37 H37A 119.7 . . ?
C15 C38 C46 114.3(3) . . ?
C15 C38 C39 107.8(3) . . ?
C46 C38 C39 110.3(3) . . ?
C15 C38 H38A 108.1 . . ?
C46 C38 H38A 108.1 . . ?
C39 C38 H38A 108.1 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C24 C42 C52 119.1(5) . . ?
C24 C42 H42A 120.4 . . ?
C52 C42 H42A 120.4 . . ?
C35 C44 C22 120.0(4) . . ?
C35 C44 H44A 120.0 . . ?
C22 C44 H44A 120.0 . . ?
C30 C45 C49 120.3(4) . . ?
C30 C45 H45A 119.8 . . ?
C49 C45 H45A 119.8 . . ?
C38 C46 H46C 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46C C46 H46B 109.5 . . ?
C38 C46 H46A 109.5 . . ?
H46C C46 H46A 109.5 . . ?
H46B C46 H46A 109.5 . . ?
C52 C47 C59 120.5(4) . . ?
C52 C47 H47A 119.7 . . ?
C59 C47 H47A 119.7 . . ?
C37 C49 C45 119.7(5) . . ?
C37 C49 H49A 120.2 . . ?
C45 C49 H49A 120.2 . . ?
C24 C51 C59 119.3(5) . . ?
C24 C51 H51A 120.4 . . ?
C59 C51 H51A 120.4 . . ?
C47 C52 C42 120.2(5) . . ?
C47 C52 H52A 119.9 . . ?
C42 C52 H52A 119.9 . . ?
C47 C59 C51 119.8(5) . . ?
C47 C59 H59A 120.1 . . ?
C51 C59 H59A 120.1 . . ?
C12 C60 C31 120.0(3) . . ?
C12 C60 H60A 120.0 . . ?
C31 C60 H60A 120.0 . . ?
F50 P5 F37 91.3(3) . . ?
F50 P5 F49 178.9(3) . . ?
F37 P5 F49 89.8(2) . . ?
F50 P5 F29 90.4(2) . . ?
F37 P5 F29 88.62(19) . . ?
F49 P5 F29 89.66(19) . . ?
F50 P5 F41 90.5(3) . . ?
F37 P5 F41 178.2(2) . . ?
F49 P5 F41 88.5(2) . . ?
F29 P5 F41 91.36(19) . . ?
F50 P5 F33 89.99(19) . . ?
F37 P5 F33 91.10(17) . . ?
F49 P5 F33 89.94(19) . . ?
F29 P5 F33 179.5(2) . . ?
F41 P5 F33 88.91(17) . . ?
C12 P6 C30 104.83(16) . . ?
C12 P6 C20 106.97(18) . . ?
C30 P6 C20 107.24(17) . . ?
C12 P6 Ru1 117.38(12) . . ?
C30 P6 Ru1 123.81(14) . . ?
C20 P6 Ru1 94.57(12) . . ?
C24 S3 C20 103.09(17) . . ?
C24 S3 Ru1 116.78(15) . . ?
C20 S3 Ru1 92.23(12) . . ?
P6 Ru1 Cl3 83.29(4) . . ?
P6 Ru1 S3 70.64(4) . . ?
Cl3 Ru1 S3 88.18(4) . . ?
Cl5 C61 Cl4 117.1(5) . . ?
Cl5 C61 H61A 108.0 . . ?
Cl4 C61 H61A 108.0 . . ?
Cl5 C61 H61B 108.0 . . ?
Cl4 C61 H61B 108.0 . . ?
H61A C61 H61B 107.3 . . ?
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
C18 C13 C17 C15 1.3(6) . . . . ?
C23 C15 C17 C13 2.6(5) . . . . ?
C38 C15 C17 C13 -174.5(3) . . . . ?
C17 C13 C18 C33 -3.2(6) . . . . ?
C17 C13 C18 C29 -179.2(4) . . . . ?
C60 C12 C22 C44 0.2(5) . . . . ?
P6 C12 C22 C44 175.0(3) . . . . ?
C17 C15 C23 C33 -4.7(5) . . . . ?
C38 C15 C23 C33 172.3(3) . . . . ?
C30 C21 C25 C37 0.5(7) . . . . ?
C25 C21 C30 C45 -0.7(6) . . . . ?
C25 C21 C30 P6 -179.1(3) . . . . ?
C13 C18 C33 C23 1.1(5) . . . . ?
C29 C18 C33 C23 177.1(4) . . . . ?
C15 C23 C33 C18 2.9(6) . . . . ?
C60 C31 C35 C44 -0.4(6) . . . . ?
C21 C25 C37 C49 -0.2(7) . . . . ?
C17 C15 C38 C46 -155.3(3) . . . . ?
C23 C15 C38 C46 27.8(5) . . . . ?
C17 C15 C38 C39 81.7(4) . . . . ?
C23 C15 C38 C39 -95.2(4) . . . . ?
C51 C24 C42 C52 0.0(7) . . . . ?
S3 C24 C42 C52 -176.5(4) . . . . ?
C31 C35 C44 C22 0.4(6) . . . . ?
C12 C22 C44 C35 -0.3(6) . . . . ?
C21 C30 C45 C49 0.8(6) . . . . ?
P6 C30 C45 C49 179.1(4) . . . . ?
C25 C37 C49 C45 0.2(8) . . . . ?
C30 C45 C49 C37 -0.5(7) . . . . ?
C42 C24 C51 C59 0.2(7) . . . . ?
S3 C24 C51 C59 176.8(3) . . . . ?
C59 C47 C52 C42 -0.5(8) . . . . ?
C24 C42 C52 C47 0.1(7) . . . . ?
C52 C47 C59 C51 0.8(8) . . . . ?
C24 C51 C59 C47 -0.6(7) . . . . ?
C22 C12 C60 C31 -0.1(5) . . . . ?
P6 C12 C60 C31 -174.7(3) . . . . ?
C35 C31 C60 C12 0.2(6) . . . . ?
C60 C12 P6 C30 -135.7(3) . . . . ?
C22 C12 P6 C30 49.5(3) . . . . ?
C60 C12 P6 C20 -22.1(3) . . . . ?
C22 C12 P6 C20 163.2(3) . . . . ?
C60 C12 P6 Ru1 82.5(3) . . . . ?
C22 C12 P6 Ru1 -92.2(3) . . . . ?
C45 C30 P6 C12 -105.9(4) . . . . ?
C21 C30 P6 C12 72.5(3) . . . . ?
C45 C30 P6 C20 140.7(3) . . . . ?
C21 C30 P6 C20 -41.0(3) . . . . ?
C45 C30 P6 Ru1 32.7(4) . . . . ?
C21 C30 P6 Ru1 -148.9(3) . . . . ?
S3 C20 P6 C12 97.75(18) . . . . ?
S3 C20 P6 C30 -150.23(17) . . . . ?
S3 C20 P6 Ru1 -22.70(15) . . . . ?
C42 C24 S3 C20 -131.8(3) . . . . ?
C51 C24 S3 C20 51.7(4) . . . . ?
C42 C24 S3 Ru1 -32.4(4) . . . . ?
C51 C24 S3 Ru1 151.0(3) . . . . ?
P6 C20 S3 C24 140.04(19) . . . . ?
P6 C20 S3 Ru1 21.87(15) . . . . ?
C12 P6 Ru1 Cl3 176.02(14) . . . . ?
C30 P6 Ru1 Cl3 42.09(15) . . . . ?
C20 P6 Ru1 Cl3 -72.19(13) . . . . ?
C12 P6 Ru1 S3 -93.55(14) . . . . ?
C30 P6 Ru1 S3 132.51(15) . . . . ?
C20 P6 Ru1 S3 18.23(12) . . . . ?
C24 S3 Ru1 P6 -124.12(14) . . . . ?
C20 S3 Ru1 P6 -18.25(12) . . . . ?
C24 S3 Ru1 Cl3 -40.60(14) . . . . ?
C20 S3 Ru1 Cl3 65.28(13) . . . . ?
_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.083


data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 911008'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 Cl P Ru S, F6 P, C3 H6 O'
_chemical_formula_sum            
'C33 H39 Cl F6 O P2 Ru S'
_chemical_formula_weight         796.16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_cell_length_a                   11.0143(2)
_cell_length_b                   13.0922(2)
_cell_length_c                   23.2592(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3354.01(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    116
_cell_measurement_reflns_used    8785
_cell_measurement_theta_min      3.3755
_cell_measurement_theta_max      65.4584
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    6.530
_exptl_absorpt_correction_T_min  0.65522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      116
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13165
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         65.55
_reflns_number_total             5672
_reflns_number_gt                5267
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_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^)+(0.0625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(9)
_refine_ls_number_reflns         5672
_refine_ls_number_parameters     425
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.008
_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
C1 C 0.4005(5) 0.5216(4) 0.7977(2) 0.0357(12) Uani 1 1 d . . .
H1A H 0.4804 0.5008 0.7859 0.053 Uiso 0.50 1 calc PR . .
H1B H 0.3690 0.4734 0.8250 0.053 Uiso 0.50 1 calc PR . .
H1C H 0.4046 0.5880 0.8151 0.053 Uiso 0.50 1 calc PR . .
H1D H 0.3556 0.5407 0.8314 0.053 Uiso 0.50 1 calc PR . .
H1E H 0.4670 0.5681 0.7924 0.053 Uiso 0.50 1 calc PR . .
H1F H 0.4314 0.4535 0.8022 0.053 Uiso 0.50 1 calc PR . .
C2 C 0.3187(5) 0.5256(3) 0.7462(2) 0.0265(10) Uani 1 1 d . . .
C3 C 0.3657(4) 0.5026(3) 0.6898(2) 0.0244(7) Uani 1 1 d . . .
H3 H 0.4469 0.4844 0.6861 0.029 Uiso 1 1 calc R . .
C4 C 0.2940(5) 0.5069(3) 0.6411(2) 0.0247(10) Uani 1 1 d . . .
H4 H 0.3274 0.4912 0.6055 0.030 Uiso 1 1 calc R . .
C5 C 0.1680(4) 0.5353(3) 0.6450(2) 0.0246(10) Uani 1 1 d . . .
C6 C 0.1196(4) 0.5576(3) 0.6998(2) 0.0244(7) Uani 1 1 d . . .
H6 H 0.0387 0.5769 0.7034 0.029 Uiso 1 1 calc R . .
C7 C 0.1945(4) 0.5505(3) 0.7497(2) 0.0244(10) Uani 1 1 d . . .
H7 H 0.1603 0.5627 0.7856 0.029 Uiso 1 1 calc R . .
C8 C 0.0927(5) 0.5367(4) 0.5902(2) 0.0301(11) Uani 1 1 d . . .
H8 H 0.1475 0.5531 0.5583 0.036 Uiso 1 1 calc R . .
C9 C -0.0094(5) 0.6150(4) 0.5895(2) 0.0354(12) Uani 1 1 d . . .
H9A H 0.0238 0.6820 0.5954 0.053 Uiso 1 1 calc R . .
H9B H -0.0660 0.5998 0.6197 0.053 Uiso 1 1 calc R . .
H9C H -0.0503 0.6125 0.5531 0.053 Uiso 1 1 calc R . .
C10 C 0.0445(7) 0.4290(5) 0.5801(3) 0.0564(18) Uani 1 1 d . . .
H10A H 0.1110 0.3817 0.5796 0.085 Uiso 1 1 calc R . .
H10B H 0.0026 0.4265 0.5440 0.085 Uiso 1 1 calc R . .
H10C H -0.0105 0.4110 0.6105 0.085 Uiso 1 1 calc R . .
C11 C 0.4370(4) 0.7727(3) 0.57721(19) 0.0241(9) Uani 1 1 d . . .
C12 C 0.4892(5) 0.8678(4) 0.5822(2) 0.0279(10) Uani 1 1 d . . .
H12 H 0.4444 0.9227 0.5961 0.034 Uiso 1 1 calc R . .
C13 C 0.6104(5) 0.8807(4) 0.5661(2) 0.0321(11) Uani 1 1 d . . .
H13 H 0.6466 0.9446 0.5693 0.039 Uiso 1 1 calc R . .
C14 C 0.6764(5) 0.7995(4) 0.5455(2) 0.0333(11) Uani 1 1 d . . .
H14 H 0.7574 0.8084 0.5355 0.040 Uiso 1 1 calc R . .
C15 C 0.6232(5) 0.7055(4) 0.5398(2) 0.0327(11) Uani 1 1 d . . .
H15 H 0.6685 0.6509 0.5258 0.039 Uiso 1 1 calc R . .
C16 C 0.5029(4) 0.6909(4) 0.5545(2) 0.0283(10) Uani 1 1 d . . .
H16 H 0.4663 0.6275 0.5494 0.034 Uiso 1 1 calc R . .
C17 C 0.2100(5) 0.8661(3) 0.60574(19) 0.0285(10) Uani 1 1 d . . .
H17A H 0.2476 0.9150 0.5799 0.034 Uiso 1 1 calc R . .
H17B H 0.1254 0.8595 0.5947 0.034 Uiso 1 1 calc R . .
C18 C 0.2164(5) 0.9068(3) 0.66595(18) 0.0248(9) Uani 1 1 d . . .
H18A H 0.1561 0.9602 0.6705 0.030 Uiso 1 1 calc R . .
H18B H 0.2957 0.9370 0.6722 0.030 Uiso 1 1 calc R . .
C19 C 0.0264(4) 0.7968(4) 0.7334(2) 0.0264(10) Uani 1 1 d . . .
C20 C -0.0566(4) 0.8256(3) 0.6921(2) 0.0274(9) Uani 1 1 d . . .
H20 H -0.0313 0.8598 0.6592 0.033 Uiso 1 1 calc R . .
C21 C -0.1795(5) 0.8025(4) 0.7003(2) 0.0371(12) Uani 1 1 d . . .
H21 H -0.2358 0.8215 0.6725 0.045 Uiso 1 1 calc R . .
C22 C -0.2181(5) 0.7524(4) 0.7488(2) 0.0347(11) Uani 1 1 d . . .
H22 H -0.2998 0.7370 0.7539 0.042 Uiso 1 1 calc R . .
C23 C -0.1336(4) 0.7251(4) 0.7897(2) 0.0331(11) Uani 1 1 d . . .
H23 H -0.1592 0.6913 0.8227 0.040 Uiso 1 1 calc R . .
C24 C -0.0121(4) 0.7469(4) 0.7828(2) 0.0283(10) Uani 1 1 d . . .
H24 H 0.0436 0.7282 0.8109 0.034 Uiso 1 1 calc R . .
C25 C 0.2467(4) 0.8636(3) 0.78736(19) 0.0243(10) Uani 1 1 d . . .
C26 C 0.2600(4) 0.9683(4) 0.7930(2) 0.0309(11) Uani 1 1 d . . .
H26 H 0.2419 1.0109 0.7621 0.037 Uiso 1 1 calc R . .
C27 C 0.3005(5) 1.0105(4) 0.8448(2) 0.0337(11) Uani 1 1 d . . .
H27 H 0.3096 1.0808 0.8484 0.040 Uiso 1 1 calc R . .
C28 C 0.3269(5) 0.9466(4) 0.8905(2) 0.0362(12) Uani 1 1 d . . .
H28 H 0.3545 0.9739 0.9250 0.043 Uiso 1 1 calc R . .
C29 C 0.3123(4) 0.8428(5) 0.8850(2) 0.0345(11) Uani 1 1 d . . .
H29 H 0.3274 0.8005 0.9163 0.041 Uiso 1 1 calc R . .
C30 C 0.2751(5) 0.8007(4) 0.83323(19) 0.0281(9) Uani 1 1 d . . .
H30 H 0.2693 0.7302 0.8293 0.034 Uiso 1 1 calc R . .
C31 C -0.3832(6) 0.7653(4) 0.8889(3) 0.0453(14) Uani 1 1 d U . .
H31A H -0.4212 0.7580 0.8520 0.068 Uiso 1 1 calc R . .
H31B H -0.3112 0.8061 0.8851 0.068 Uiso 1 1 calc R . .
H31C H -0.4384 0.7980 0.9150 0.068 Uiso 1 1 calc R . .
C32 C -0.3503(5) 0.6629(5) 0.9115(2) 0.0406(8) Uani 1 1 d U . .
C33 C -0.2909(5) 0.6600(5) 0.9680(2) 0.0406(8) Uani 1 1 d U . .
H33A H -0.2743 0.5904 0.9783 0.061 Uiso 1 1 calc R . .
H33B H -0.3435 0.6901 0.9962 0.061 Uiso 1 1 calc R . .
H33C H -0.2162 0.6977 0.9663 0.061 Uiso 1 1 calc R . .
F1 F -0.0376(4) 1.1781(3) 0.5446(2) 0.0738(13) Uani 1 1 d . A .
F2 F -0.1468(9) 1.0508(8) 0.4995(4) 0.047(2) Uani 0.70 1 d P A 1
F3 F 0.0469(7) 1.0183(5) 0.5259(3) 0.0476(16) Uani 0.70 1 d P A 1
F4 F 0.0086(14) 1.0720(11) 0.6158(4) 0.054(2) Uani 0.70 1 d P A 1
F5 F -0.1882(13) 1.1044(11) 0.5909(7) 0.074(4) Uani 0.70 1 d P A 1
F2' F -0.184(2) 1.0689(19) 0.5155(10) 0.050(5) Uani 0.30 1 d P A 2
F3' F 0.019(2) 1.0502(16) 0.5053(8) 0.063(5) Uani 0.30 1 d P A 2
F4' F 0.031(4) 1.059(3) 0.6015(13) 0.054(2) Uani 0.30 1 d P A 2
F5' F -0.162(3) 1.079(2) 0.6043(17) 0.070(8) Uani 0.30 1 d P A 2
P2 P -0.07079(11) 1.06355(9) 0.55713(5) 0.0271(3) Uani 1 1 d . . .
F6 F -0.1019(4) 0.9466(3) 0.57050(18) 0.0584(10) Uani 1 1 d . A .
P1 P 0.19019(9) 0.80728(8) 0.72064(5) 0.0207(2) Uani 1 1 d . . .
S1 S 0.28471(11) 0.74244(8) 0.59712(4) 0.0220(2) Uani 1 1 d . . .
Ru1 Ru 0.27926(3) 0.65869(2) 0.686662(13) 0.01870(10) Uani 1 1 d . . .
Cl1 Cl 0.46337(9) 0.74117(8) 0.71432(5) 0.0246(2) Uani 1 1 d . . .
O1 O -0.3661(4) 0.5865(3) 0.8829(2) 0.0493(11) Uani 1 1 d U . .
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
C1 0.046(3) 0.029(2) 0.032(3) 0.008(2) -0.007(2) 0.005(2)
C2 0.038(3) 0.013(2) 0.028(2) 0.0122(18) -0.002(2) 0.0002(18)
C3 0.0235(15) 0.0104(13) 0.0394(19) 0.0052(14) 0.0030(14) -0.0005(12)
C4 0.035(3) 0.0100(18) 0.029(2) -0.0074(16) 0.006(2) 0.0017(19)
C5 0.030(2) 0.014(2) 0.029(2) -0.0051(18) -0.002(2) -0.0090(18)
C6 0.0235(15) 0.0104(13) 0.0394(19) 0.0052(14) 0.0030(14) -0.0005(12)
C7 0.034(3) 0.0154(19) 0.024(2) 0.0094(17) 0.0093(19) -0.0074(18)
C8 0.031(3) 0.030(3) 0.029(3) 0.002(2) -0.004(2) -0.002(2)
C9 0.034(3) 0.035(3) 0.037(3) 0.004(2) -0.006(2) -0.004(2)
C10 0.056(4) 0.037(3) 0.076(4) -0.009(3) -0.033(4) -0.004(3)
C11 0.034(2) 0.020(2) 0.018(2) 0.0017(17) 0.0006(18) 0.0011(19)
C12 0.039(3) 0.022(2) 0.023(2) -0.0020(17) 0.003(2) -0.002(2)
C13 0.035(3) 0.038(3) 0.024(2) -0.001(2) 0.004(2) -0.012(2)
C14 0.029(2) 0.046(3) 0.025(2) -0.002(2) 0.006(2) -0.007(2)
C15 0.040(3) 0.030(3) 0.028(3) 0.002(2) 0.010(2) 0.001(2)
C16 0.036(3) 0.023(2) 0.026(2) 0.0000(18) 0.004(2) -0.0023(19)
C17 0.034(3) 0.025(2) 0.027(2) 0.0052(17) -0.010(2) 0.001(2)
C18 0.028(2) 0.018(2) 0.028(2) 0.0025(16) 0.005(2) 0.000(2)
C19 0.026(2) 0.021(2) 0.032(2) -0.0062(19) -0.0037(19) 0.0033(18)
C20 0.031(2) 0.025(2) 0.027(2) -0.003(2) -0.002(2) 0.0046(18)
C21 0.030(2) 0.043(3) 0.039(3) -0.014(2) -0.009(2) 0.008(2)
C22 0.020(2) 0.037(3) 0.047(3) -0.012(2) 0.002(2) 0.001(2)
C23 0.025(2) 0.034(3) 0.040(3) 0.000(2) 0.006(2) 0.000(2)
C24 0.027(2) 0.029(2) 0.029(2) 0.001(2) 0.0007(19) 0.0017(19)
C25 0.021(2) 0.027(2) 0.025(2) -0.0025(18) 0.0019(17) -0.0008(16)
C26 0.030(3) 0.033(3) 0.030(2) 0.0023(19) -0.0019(19) 0.000(2)
C27 0.033(3) 0.032(3) 0.036(3) -0.010(2) 0.002(2) -0.003(2)
C28 0.030(2) 0.047(3) 0.031(3) -0.015(2) 0.000(2) -0.003(2)
C29 0.035(3) 0.044(3) 0.025(2) 0.000(2) -0.0041(19) 0.002(2)
C30 0.031(2) 0.026(2) 0.027(2) -0.0010(17) -0.001(2) -0.001(2)
C31 0.053(4) 0.028(3) 0.055(4) 0.000(2) 0.005(3) 0.005(2)
C32 0.037(2) 0.042(2) 0.0426(19) -0.0075(18) 0.0038(16) 0.010(2)
C33 0.037(2) 0.042(2) 0.0426(19) -0.0075(18) 0.0038(16) 0.010(2)
F1 0.081(3) 0.035(2) 0.105(3) 0.021(2) -0.037(3) -0.0110(19)
F2 0.060(6) 0.049(4) 0.031(4) 0.000(3) -0.013(3) 0.006(4)
F3 0.041(3) 0.044(4) 0.059(5) -0.001(3) 0.017(3) 0.006(3)
F4 0.071(7) 0.051(4) 0.041(6) -0.012(4) -0.022(5) 0.004(4)
F5 0.045(5) 0.085(9) 0.092(7) -0.037(6) 0.007(4) 0.028(4)
F2' 0.049(12) 0.050(11) 0.052(13) -0.002(8) -0.006(8) -0.004(8)
F3' 0.070(13) 0.066(13) 0.053(11) 0.000(8) 0.012(8) -0.018(10)
F4' 0.071(7) 0.051(4) 0.041(6) -0.012(4) -0.022(5) 0.004(4)
F5' 0.039(15) 0.060(14) 0.11(2) -0.006(11) 0.036(14) 0.008(11)
P2 0.0288(6) 0.0268(6) 0.0257(6) 0.0005(5) -0.0009(5) 0.0002(5)
F6 0.059(2) 0.041(2) 0.075(3) 0.0156(18) -0.0131(19) -0.0133(17)
P1 0.0231(6) 0.0168(5) 0.0221(5) 0.0007(4) -0.0001(4) 0.0015(4)
S1 0.0267(5) 0.0196(5) 0.0197(5) 0.0024(4) -0.0010(4) -0.0010(5)
Ru1 0.01948(15) 0.01605(14) 0.02057(15) 0.00139(13) -0.00067(14) -0.00055(13)
Cl1 0.0195(5) 0.0271(5) 0.0271(5) 0.0011(4) -0.0026(4) -0.0045(4)
O1 0.056(3) 0.0244(18) 0.068(3) -0.0103(19) -0.002(2) -0.0037(18)
_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
C1 C2 1.499(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 C7 1.409(7) . ?
C2 C3 1.441(7) . ?
C2 Ru1 2.268(4) . ?
C3 C4 1.382(7) . ?
C3 Ru1 2.255(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.440(7) . ?
C4 Ru1 2.258(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(7) . ?
C5 C8 1.521(7) . ?
C5 Ru1 2.247(4) . ?
C6 C7 1.426(7) . ?
C6 Ru1 2.222(4) . ?
C6 H6 0.9300 . ?
C7 Ru1 2.242(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.521(8) . ?
C8 C10 1.525(8) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.377(7) . ?
C11 C16 1.397(7) . ?
C11 S1 1.784(5) . ?
C12 C13 1.397(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.500(6) . ?
C17 S1 1.828(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 P1 1.844(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.379(7) . ?
C19 C24 1.388(7) . ?
C19 P1 1.833(5) . ?
C20 C21 1.399(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.383(7) . ?
C25 C26 1.386(7) . ?
C25 P1 1.827(4) . ?
C26 C27 1.397(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.485(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O1 1.213(7) . ?
C32 C33 1.469(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
F1 P2 1.570(4) . ?
F2 P2 1.588(10) . ?
F3 P2 1.600(7) . ?
F4 P2 1.625(13) . ?
F5 P2 1.605(14) . ?
F2' P2 1.58(2) . ?
F3' P2 1.57(2) . ?
F4' P2 1.52(4) . ?
F5' P2 1.50(3) . ?
P2 F6 1.599(4) . ?
P1 Ru1 2.3176(11) . ?
S1 Ru1 2.3544(10) . ?
Ru1 Cl1 2.3857(10) . ?
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
C2 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C7 C2 C3 116.7(4) . . ?
C7 C2 C1 123.0(5) . . ?
C3 C2 C1 120.2(4) . . ?
C7 C2 Ru1 70.8(3) . . ?
C3 C2 Ru1 70.9(2) . . ?
C1 C2 Ru1 129.0(3) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 Ru1 72.3(2) . . ?
C2 C3 Ru1 71.9(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
Ru1 C3 H3 129.5 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 Ru1 72.1(2) . . ?
C5 C4 Ru1 71.0(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
Ru1 C4 H4 129.8 . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C8 123.3(4) . . ?
C4 C5 C8 118.4(4) . . ?
C6 C5 Ru1 70.6(3) . . ?
C4 C5 Ru1 71.8(2) . . ?
C8 C5 Ru1 130.5(3) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 Ru1 72.5(3) . . ?
C7 C6 Ru1 72.1(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
Ru1 C6 H6 127.5 . . ?
C2 C7 C6 122.0(4) . . ?
C2 C7 Ru1 72.8(3) . . ?
C6 C7 Ru1 70.6(2) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
Ru1 C7 H7 130.3 . . ?
C9 C8 C5 114.8(4) . . ?
C9 C8 C10 111.4(5) . . ?
C5 C8 C10 107.9(4) . . ?
C9 C8 H8 107.5 . . ?
C5 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.5(4) . . ?
C12 C11 S1 124.8(4) . . ?
C16 C11 S1 114.6(4) . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.1(5) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C18 C17 S1 113.3(3) . . ?
C18 C17 H17A 108.9 . . ?
S1 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
S1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 P1 112.7(3) . . ?
C17 C18 H18A 109.0 . . ?
P1 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
P1 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C24 120.2(4) . . ?
C20 C19 P1 121.3(4) . . ?
C24 C19 P1 118.0(4) . . ?
C19 C20 C21 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C19 C24 H24 120.3 . . ?
C30 C25 C26 119.5(4) . . ?
C30 C25 P1 119.5(3) . . ?
C26 C25 P1 121.0(4) . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 120.0(5) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C33 122.2(6) . . ?
O1 C32 C31 121.0(5) . . ?
C33 C32 C31 116.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F5' P2 F4' 89.9(18) . . ?
F5' P2 F3' 176.9(14) . . ?
F4' P2 F3' 93.1(14) . . ?
F5' P2 F1 99.5(13) . . ?
F4' P2 F1 89.5(16) . . ?
F3' P2 F1 79.4(8) . . ?
F5' P2 F2' 85.2(15) . . ?
F4' P2 F2' 175.1(14) . . ?
F3' P2 F2' 91.9(10) . . ?
F1 P2 F2' 91.6(9) . . ?
F5' P2 F2 106.3(14) . . ?
F4' P2 F2 162.7(10) . . ?
F3' P2 F2 71.0(8) . . ?
F1 P2 F2 93.8(4) . . ?
F2' P2 F2 21.9(6) . . ?
F5' P2 F6 80.8(13) . . ?
F4' P2 F6 89.4(16) . . ?
F3' P2 F6 100.3(8) . . ?
F1 P2 F6 178.8(2) . . ?
F2' P2 F6 89.6(9) . . ?
F2 P2 F6 87.2(4) . . ?
F5' P2 F3 157.3(11) . . ?
F4' P2 F3 72.5(11) . . ?
F3' P2 F3 25.7(6) . . ?
F1 P2 F3 94.6(3) . . ?
F2' P2 F3 112.2(7) . . ?
F2 P2 F3 90.3(4) . . ?
F6 P2 F3 84.7(3) . . ?
F5' P2 F5 19.9(13) . . ?
F4' P2 F5 105.8(12) . . ?
F3' P2 F5 157.1(9) . . ?
F1 P2 F5 87.7(6) . . ?
F2' P2 F5 69.4(9) . . ?
F2 P2 F5 91.3(6) . . ?
F6 P2 F5 93.0(6) . . ?
F3 P2 F5 177.1(6) . . ?
F5' P2 F4 74.6(14) . . ?
F4' P2 F4 15.8(13) . . ?
F3' P2 F4 108.2(9) . . ?
F1 P2 F4 88.0(6) . . ?
F2' P2 F4 159.4(7) . . ?
F2 P2 F4 177.8(6) . . ?
F6 P2 F4 91.0(6) . . ?
F3 P2 F4 88.3(5) . . ?
F5 P2 F4 90.0(6) . . ?
C25 P1 C19 103.2(2) . . ?
C25 P1 C18 104.4(2) . . ?
C19 P1 C18 108.6(2) . . ?
C25 P1 Ru1 118.95(15) . . ?
C19 P1 Ru1 114.15(15) . . ?
C18 P1 Ru1 106.95(15) . . ?
C11 S1 C17 104.8(2) . . ?
C11 S1 Ru1 110.91(15) . . ?
C17 S1 Ru1 107.71(15) . . ?
C6 Ru1 C7 37.26(18) . . ?
C6 Ru1 C5 36.84(18) . . ?
C7 Ru1 C5 66.46(18) . . ?
C6 Ru1 C3 77.88(15) . . ?
C7 Ru1 C3 65.31(17) . . ?
C5 Ru1 C3 65.99(17) . . ?
C6 Ru1 C4 66.25(17) . . ?
C7 Ru1 C4 77.32(17) . . ?
C5 Ru1 C4 37.27(18) . . ?
C3 Ru1 C4 35.67(18) . . ?
C6 Ru1 C2 67.03(17) . . ?
C7 Ru1 C2 36.40(19) . . ?
C5 Ru1 C2 79.35(17) . . ?
C3 Ru1 C2 37.16(18) . . ?
C4 Ru1 C2 66.18(17) . . ?
C6 Ru1 P1 96.77(12) . . ?
C7 Ru1 P1 97.52(12) . . ?
C5 Ru1 P1 121.29(13) . . ?
C3 Ru1 P1 158.12(13) . . ?
C4 Ru1 P1 158.31(14) . . ?
C2 Ru1 P1 121.19(13) . . ?
C6 Ru1 S1 114.81(13) . . ?
C7 Ru1 S1 152.04(13) . . ?
C5 Ru1 S1 88.13(13) . . ?
C3 Ru1 S1 116.10(13) . . ?
C4 Ru1 S1 89.61(12) . . ?
C2 Ru1 S1 153.26(13) . . ?
P1 Ru1 S1 85.50(4) . . ?
C6 Ru1 Cl1 154.82(13) . . ?
C7 Ru1 Cl1 117.61(13) . . ?
C5 Ru1 Cl1 154.85(13) . . ?
C3 Ru1 Cl1 92.43(12) . . ?
C4 Ru1 Cl1 117.64(14) . . ?
C2 Ru1 Cl1 91.16(13) . . ?
P1 Ru1 Cl1 83.57(4) . . ?
S1 Ru1 Cl1 90.35(4) . . ?
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
C7 C2 C3 C4 1.4(6) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
Ru1 C2 C3 C4 -54.3(4) . . . . ?
C7 C2 C3 Ru1 55.7(3) . . . . ?
C1 C2 C3 Ru1 -124.7(4) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
Ru1 C3 C4 C5 -53.8(3) . . . . ?
C2 C3 C4 Ru1 54.1(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
Ru1 C4 C5 C6 -55.0(3) . . . . ?
C3 C4 C5 C8 -178.8(4) . . . . ?
Ru1 C4 C5 C8 126.9(4) . . . . ?
C3 C4 C5 Ru1 54.3(4) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C8 C5 C6 C7 177.3(4) . . . . ?
Ru1 C5 C6 C7 -56.3(4) . . . . ?
C4 C5 C6 Ru1 55.5(3) . . . . ?
C8 C5 C6 Ru1 -126.4(4) . . . . ?
C3 C2 C7 C6 -2.9(6) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
Ru1 C2 C7 C6 52.9(4) . . . . ?
C3 C2 C7 Ru1 -55.8(3) . . . . ?
C1 C2 C7 Ru1 124.7(5) . . . . ?
C5 C6 C7 C2 2.6(6) . . . . ?
Ru1 C6 C7 C2 -53.9(4) . . . . ?
C5 C6 C7 Ru1 56.5(4) . . . . ?
C6 C5 C8 C9 32.7(6) . . . . ?
C4 C5 C8 C9 -149.3(4) . . . . ?
Ru1 C5 C8 C9 -59.6(6) . . . . ?
C6 C5 C8 C10 -92.2(6) . . . . ?
C4 C5 C8 C10 85.9(6) . . . . ?
Ru1 C5 C8 C10 175.6(4) . . . . ?
C16 C11 C12 C13 -2.1(7) . . . . ?
S1 C11 C12 C13 178.7(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C11 -2.1(7) . . . . ?
C12 C11 C16 C15 3.2(7) . . . . ?
S1 C11 C16 C15 -177.6(4) . . . . ?
S1 C17 C18 P1 -41.6(5) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
P1 C19 C20 C21 170.7(4) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C19 -0.4(8) . . . . ?
C20 C19 C24 C23 0.9(7) . . . . ?
P1 C19 C24 C23 -171.0(4) . . . . ?
C30 C25 C26 C27 -0.7(7) . . . . ?
P1 C25 C26 C27 178.4(4) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C27 C28 C29 C30 2.2(8) . . . . ?
C26 C25 C30 C29 2.4(7) . . . . ?
P1 C25 C30 C29 -176.8(4) . . . . ?
C28 C29 C30 C25 -3.2(8) . . . . ?
C30 C25 P1 C19 86.0(4) . . . . ?
C26 C25 P1 C19 -93.1(4) . . . . ?
C30 C25 P1 C18 -160.6(4) . . . . ?
C26 C25 P1 C18 20.3(4) . . . . ?
C30 C25 P1 Ru1 -41.5(4) . . . . ?
C26 C25 P1 Ru1 139.3(3) . . . . ?
C20 C19 P1 C25 135.1(4) . . . . ?
C24 C19 P1 C25 -53.1(4) . . . . ?
C20 C19 P1 C18 24.8(4) . . . . ?
C24 C19 P1 C18 -163.5(4) . . . . ?
C20 C19 P1 Ru1 -94.4(4) . . . . ?
C24 C19 P1 Ru1 77.4(4) . . . . ?
C17 C18 P1 C25 163.4(4) . . . . ?
C17 C18 P1 C19 -87.1(4) . . . . ?
C17 C18 P1 Ru1 36.5(4) . . . . ?
C12 C11 S1 C17 14.4(5) . . . . ?
C16 C11 S1 C17 -164.8(3) . . . . ?
C12 C11 S1 Ru1 -101.5(4) . . . . ?
C16 C11 S1 Ru1 79.3(4) . . . . ?
C18 C17 S1 C11 -91.2(4) . . . . ?
C18 C17 S1 Ru1 26.9(4) . . . . ?
C5 C6 Ru1 C7 -130.9(4) . . . . ?
C7 C6 Ru1 C5 130.9(4) . . . . ?
C5 C6 Ru1 C3 -66.0(3) . . . . ?
C7 C6 Ru1 C3 64.9(3) . . . . ?
C5 C6 Ru1 C4 -30.4(3) . . . . ?
C7 C6 Ru1 C4 100.5(3) . . . . ?
C5 C6 Ru1 C2 -103.4(3) . . . . ?
C7 C6 Ru1 C2 27.5(3) . . . . ?
C5 C6 Ru1 P1 135.6(3) . . . . ?
C7 C6 Ru1 P1 -93.5(2) . . . . ?
C5 C6 Ru1 S1 47.4(3) . . . . ?
C7 C6 Ru1 S1 178.3(2) . . . . ?
C5 C6 Ru1 Cl1 -135.2(3) . . . . ?
C7 C6 Ru1 Cl1 -4.3(4) . . . . ?
C2 C7 Ru1 C6 134.2(4) . . . . ?
C2 C7 Ru1 C5 104.5(3) . . . . ?
C6 C7 Ru1 C5 -29.6(3) . . . . ?
C2 C7 Ru1 C3 31.3(3) . . . . ?
C6 C7 Ru1 C3 -102.9(3) . . . . ?
C2 C7 Ru1 C4 66.9(3) . . . . ?
C6 C7 Ru1 C4 -67.3(3) . . . . ?
C6 C7 Ru1 C2 -134.2(4) . . . . ?
C2 C7 Ru1 P1 -134.5(3) . . . . ?
C6 C7 Ru1 P1 91.3(2) . . . . ?
C2 C7 Ru1 S1 130.9(3) . . . . ?
C6 C7 Ru1 S1 -3.3(4) . . . . ?
C2 C7 Ru1 Cl1 -47.9(3) . . . . ?
C6 C7 Ru1 Cl1 178.0(2) . . . . ?
C4 C5 Ru1 C6 -130.1(4) . . . . ?
C8 C5 Ru1 C6 117.7(6) . . . . ?
C6 C5 Ru1 C7 29.9(3) . . . . ?
C4 C5 Ru1 C7 -100.2(3) . . . . ?
C8 C5 Ru1 C7 147.6(5) . . . . ?
C6 C5 Ru1 C3 102.2(3) . . . . ?
C4 C5 Ru1 C3 -28.0(3) . . . . ?
C8 C5 Ru1 C3 -140.1(5) . . . . ?
C6 C5 Ru1 C4 130.1(4) . . . . ?
C8 C5 Ru1 C4 -112.2(6) . . . . ?
C6 C5 Ru1 C2 65.7(3) . . . . ?
C4 C5 Ru1 C2 -64.4(3) . . . . ?
C8 C5 Ru1 C2 -176.6(5) . . . . ?
C6 C5 Ru1 P1 -54.5(3) . . . . ?
C4 C5 Ru1 P1 175.4(2) . . . . ?
C8 C5 Ru1 P1 63.2(5) . . . . ?
C6 C5 Ru1 S1 -138.1(3) . . . . ?
C4 C5 Ru1 S1 91.8(3) . . . . ?
C8 C5 Ru1 S1 -20.4(4) . . . . ?
C6 C5 Ru1 Cl1 135.1(3) . . . . ?
C4 C5 Ru1 Cl1 5.0(5) . . . . ?
C8 C5 Ru1 Cl1 -107.2(5) . . . . ?
C4 C3 Ru1 C6 66.0(3) . . . . ?
C2 C3 Ru1 C6 -67.8(3) . . . . ?
C4 C3 Ru1 C7 103.1(3) . . . . ?
C2 C3 Ru1 C7 -30.7(3) . . . . ?
C4 C3 Ru1 C5 29.1(3) . . . . ?
C2 C3 Ru1 C5 -104.6(3) . . . . ?
C2 C3 Ru1 C4 -133.8(4) . . . . ?
C4 C3 Ru1 C2 133.8(4) . . . . ?
C4 C3 Ru1 P1 143.8(3) . . . . ?
C2 C3 Ru1 P1 10.0(5) . . . . ?
C4 C3 Ru1 S1 -45.9(3) . . . . ?
C2 C3 Ru1 S1 -179.7(2) . . . . ?
C4 C3 Ru1 Cl1 -137.5(3) . . . . ?
C2 C3 Ru1 Cl1 88.7(3) . . . . ?
C3 C4 Ru1 C6 -102.7(3) . . . . ?
C5 C4 Ru1 C6 30.0(3) . . . . ?
C3 C4 Ru1 C7 -65.1(3) . . . . ?
C5 C4 Ru1 C7 67.6(3) . . . . ?
C3 C4 Ru1 C5 -132.7(4) . . . . ?
C5 C4 Ru1 C3 132.7(4) . . . . ?
C3 C4 Ru1 C2 -28.5(3) . . . . ?
C5 C4 Ru1 C2 104.3(3) . . . . ?
C3 C4 Ru1 P1 -143.4(3) . . . . ?
C5 C4 Ru1 P1 -10.7(5) . . . . ?
C3 C4 Ru1 S1 139.8(3) . . . . ?
C5 C4 Ru1 S1 -87.4(3) . . . . ?
C3 C4 Ru1 Cl1 49.6(3) . . . . ?
C5 C4 Ru1 Cl1 -177.6(2) . . . . ?
C7 C2 Ru1 C6 -28.1(3) . . . . ?
C3 C2 Ru1 C6 100.5(3) . . . . ?
C1 C2 Ru1 C6 -145.6(5) . . . . ?
C3 C2 Ru1 C7 128.6(4) . . . . ?
C1 C2 Ru1 C7 -117.5(6) . . . . ?
C7 C2 Ru1 C5 -64.5(3) . . . . ?
C3 C2 Ru1 C5 64.1(3) . . . . ?
C1 C2 Ru1 C5 178.0(5) . . . . ?
C7 C2 Ru1 C3 -128.6(4) . . . . ?
C1 C2 Ru1 C3 113.9(6) . . . . ?
C7 C2 Ru1 C4 -101.2(3) . . . . ?
C3 C2 Ru1 C4 27.4(3) . . . . ?
C1 C2 Ru1 C4 141.3(5) . . . . ?
C7 C2 Ru1 P1 55.7(3) . . . . ?
C3 C2 Ru1 P1 -175.7(2) . . . . ?
C1 C2 Ru1 P1 -61.7(5) . . . . ?
C7 C2 Ru1 S1 -128.0(3) . . . . ?
C3 C2 Ru1 S1 0.6(5) . . . . ?
C1 C2 Ru1 S1 114.5(4) . . . . ?
C7 C2 Ru1 Cl1 138.9(3) . . . . ?
C3 C2 Ru1 Cl1 -92.5(2) . . . . ?
C1 C2 Ru1 Cl1 21.4(5) . . . . ?
C25 P1 Ru1 C6 112.7(2) . . . . ?
C19 P1 Ru1 C6 -9.5(2) . . . . ?
C18 P1 Ru1 C6 -129.6(2) . . . . ?
C25 P1 Ru1 C7 75.2(2) . . . . ?
C19 P1 Ru1 C7 -47.1(2) . . . . ?
C18 P1 Ru1 C7 -167.2(2) . . . . ?
C25 P1 Ru1 C5 142.1(2) . . . . ?
C19 P1 Ru1 C5 19.9(2) . . . . ?
C18 P1 Ru1 C5 -100.2(2) . . . . ?
C25 P1 Ru1 C3 38.5(4) . . . . ?
C19 P1 Ru1 C3 -83.7(3) . . . . ?
C18 P1 Ru1 C3 156.2(3) . . . . ?
C25 P1 Ru1 C4 149.7(4) . . . . ?
C19 P1 Ru1 C4 27.5(4) . . . . ?
C18 P1 Ru1 C4 -92.6(4) . . . . ?
C25 P1 Ru1 C2 45.5(2) . . . . ?
C19 P1 Ru1 C2 -76.7(2) . . . . ?
C18 P1 Ru1 C2 163.2(2) . . . . ?
C25 P1 Ru1 S1 -132.80(17) . . . . ?
C19 P1 Ru1 S1 104.98(18) . . . . ?
C18 P1 Ru1 S1 -15.11(18) . . . . ?
C25 P1 Ru1 Cl1 -41.94(17) . . . . ?
C19 P1 Ru1 Cl1 -164.16(18) . . . . ?
C18 P1 Ru1 Cl1 75.75(17) . . . . ?
C11 S1 Ru1 C6 -154.0(2) . . . . ?
C17 S1 Ru1 C6 91.9(2) . . . . ?
C11 S1 Ru1 C7 -151.8(3) . . . . ?
C17 S1 Ru1 C7 94.1(3) . . . . ?
C11 S1 Ru1 C5 -127.8(2) . . . . ?
C17 S1 Ru1 C5 118.1(2) . . . . ?
C11 S1 Ru1 C3 -65.8(2) . . . . ?
C17 S1 Ru1 C3 -179.9(2) . . . . ?
C11 S1 Ru1 C4 -90.5(2) . . . . ?
C17 S1 Ru1 C4 155.4(2) . . . . ?
C11 S1 Ru1 C2 -66.2(3) . . . . ?
C17 S1 Ru1 C2 179.7(3) . . . . ?
C11 S1 Ru1 P1 110.63(16) . . . . ?
C17 S1 Ru1 P1 -3.49(18) . . . . ?
C11 S1 Ru1 Cl1 27.11(17) . . . . ?
C17 S1 Ru1 Cl1 -87.01(18) . . . . ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        65.55
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.098


data_shelxl2
_database_code_depnum_ccdc_archive 'CCDC 911009'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H35 Cl P Ru S, F6 P'
_chemical_formula_sum            
'C31 H35 Cl F6 P2 Ru S'
_chemical_formula_weight         752.11
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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'
_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                   10.2594(5)
_cell_length_b                   11.9436(7)
_cell_length_c                   12.9600(8)
_cell_angle_alpha                83.578(5)
_cell_angle_beta                 80.047(5)
_cell_angle_gamma                88.023(5)
_cell_volume                     1554.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    116
_cell_measurement_reflns_used    6013
_cell_measurement_theta_min      3.4845
_cell_measurement_theta_max      65.3473
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    6.984
_exptl_absorpt_correction_T_min  0.58011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      116
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'oxford gemini S'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9237
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         65.25
_reflns_number_total             5210
_reflns_number_gt                4559
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_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^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5210
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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
C1 C 1.1860(5) 0.3487(4) 0.1025(3) 0.0368(10) Uani 1 1 d . . .
H1A H 1.2681 0.3073 0.1009 0.055 Uiso 0.50 1 calc PR . .
H1B H 1.2038 0.4270 0.0809 0.055 Uiso 0.50 1 calc PR . .
H1C H 1.1358 0.3203 0.0553 0.055 Uiso 0.50 1 calc PR . .
H1D H 1.1370 0.3958 0.0572 0.055 Uiso 0.50 1 calc PR . .
H1E H 1.2013 0.2761 0.0772 0.055 Uiso 0.50 1 calc PR . .
H1F H 1.2693 0.3828 0.1028 0.055 Uiso 0.50 1 calc PR . .
C2 C 1.1091(4) 0.3356(3) 0.2113(3) 0.0278(9) Uani 1 1 d . . .
C3 C 0.9828(4) 0.3869(3) 0.2385(3) 0.0261(8) Uani 1 1 d . . .
H3 H 0.9452 0.4294 0.1863 0.031 Uiso 1 1 calc R . .
C4 C 0.9120(4) 0.3749(3) 0.3441(3) 0.0238(8) Uani 1 1 d . . .
H4 H 0.8309 0.4119 0.3600 0.029 Uiso 1 1 calc R . .
C5 C 0.9637(4) 0.3075(3) 0.4246(3) 0.0226(8) Uani 1 1 d . . .
C6 C 1.0904(4) 0.2537(3) 0.3969(3) 0.0238(8) Uani 1 1 d . . .
H6 H 1.1255 0.2071 0.4480 0.029 Uiso 1 1 calc R . .
C7 C 1.1614(4) 0.2702(3) 0.2947(3) 0.0266(8) Uani 1 1 d . . .
H7 H 1.2454 0.2377 0.2802 0.032 Uiso 1 1 calc R . .
C8 C 0.8933(4) 0.2899(4) 0.5372(3) 0.0291(9) Uani 1 1 d . . .
H8 H 0.8876 0.2086 0.5578 0.035 Uiso 1 1 calc R . .
C9 C 0.7525(4) 0.3389(4) 0.5531(3) 0.0372(10) Uani 1 1 d . . .
H9A H 0.7129 0.3246 0.6259 0.056 Uiso 1 1 calc R . .
H9B H 0.7010 0.3041 0.5105 0.056 Uiso 1 1 calc R . .
H9C H 0.7551 0.4187 0.5327 0.056 Uiso 1 1 calc R . .
C10 C 0.9768(5) 0.3391(6) 0.6080(4) 0.0519(14) Uani 1 1 d . . .
H10A H 0.9329 0.3277 0.6800 0.078 Uiso 1 1 calc R . .
H10B H 0.9880 0.4183 0.5870 0.078 Uiso 1 1 calc R . .
H10C H 1.0620 0.3020 0.6015 0.078 Uiso 1 1 calc R . .
C11 C 1.2003(4) 0.0144(3) 0.2042(3) 0.0232(8) Uani 1 1 d . . .
C12 C 1.2088(4) -0.0140(3) 0.3089(3) 0.0267(8) Uani 1 1 d . . .
H12 H 1.1397 0.0037 0.3613 0.032 Uiso 1 1 calc R . .
C13 C 1.3220(4) -0.0694(3) 0.3350(3) 0.0290(9) Uani 1 1 d . . .
H13 H 1.3301 -0.0874 0.4053 0.035 Uiso 1 1 calc R . .
C14 C 1.4224(4) -0.0976(3) 0.2561(4) 0.0309(9) Uani 1 1 d . . .
H14 H 1.4966 -0.1369 0.2737 0.037 Uiso 1 1 calc R . .
C15 C 1.4136(4) -0.0681(4) 0.1520(4) 0.0323(9) Uani 1 1 d . . .
H15 H 1.4823 -0.0867 0.0997 0.039 Uiso 1 1 calc R . .
C16 C 1.3024(4) -0.0105(4) 0.1247(3) 0.0299(9) Uani 1 1 d . . .
H16 H 1.2966 0.0110 0.0544 0.036 Uiso 1 1 calc R . .
C17 C 0.9538(4) -0.0400(3) 0.1662(3) 0.0241(8) Uani 1 1 d . . .
H17A H 1.0023 -0.0938 0.1226 0.029 Uiso 1 1 calc R . .
H17B H 0.9336 -0.0763 0.2378 0.029 Uiso 1 1 calc R . .
C18 C 0.8259(4) -0.0056(3) 0.1263(3) 0.0246(8) Uani 1 1 d . . .
H18A H 0.7891 -0.0718 0.1057 0.030 Uiso 1 1 calc R . .
H18B H 0.8466 0.0475 0.0637 0.030 Uiso 1 1 calc R . .
C19 C 0.7208(4) 0.0475(3) 0.2048(3) 0.0250(8) Uani 1 1 d . . .
H19A H 0.7106 0.0005 0.2717 0.030 Uiso 1 1 calc R . .
H19B H 0.6370 0.0489 0.1797 0.030 Uiso 1 1 calc R . .
C20 C 0.7381(4) 0.2667(3) 0.0992(3) 0.0231(8) Uani 1 1 d . . .
C21 C 0.8464(4) 0.2945(3) 0.0216(3) 0.0237(8) Uani 1 1 d . . .
H21 H 0.9314 0.2822 0.0368 0.028 Uiso 1 1 calc R . .
C22 C 0.8297(4) 0.3404(4) -0.0785(3) 0.0300(9) Uani 1 1 d . . .
H22 H 0.9032 0.3586 -0.1299 0.036 Uiso 1 1 calc R . .
C23 C 0.7040(4) 0.3591(4) -0.1018(3) 0.0318(9) Uani 1 1 d . . .
H23 H 0.6929 0.3896 -0.1690 0.038 Uiso 1 1 calc R . .
C24 C 0.5939(4) 0.3325(4) -0.0252(3) 0.0330(9) Uani 1 1 d . . .
H24 H 0.5092 0.3458 -0.0407 0.040 Uiso 1 1 calc R . .
C25 C 0.6113(4) 0.2861(4) 0.0745(3) 0.0292(9) Uani 1 1 d . . .
H25 H 0.5376 0.2676 0.1257 0.035 Uiso 1 1 calc R . .
C26 C 0.6161(3) 0.2360(3) 0.3176(3) 0.0214(8) Uani 1 1 d . . .
C27 C 0.5825(4) 0.3504(3) 0.3146(3) 0.0265(8) Uani 1 1 d . . .
H27 H 0.6289 0.4018 0.2633 0.032 Uiso 1 1 calc R . .
C28 C 0.4804(4) 0.3878(4) 0.3877(3) 0.0301(9) Uani 1 1 d . . .
H28 H 0.4586 0.4641 0.3850 0.036 Uiso 1 1 calc R . .
C29 C 0.4104(4) 0.3128(4) 0.4646(3) 0.0323(9) Uani 1 1 d . . .
H29 H 0.3428 0.3386 0.5143 0.039 Uiso 1 1 calc R . .
C30 C 0.4420(4) 0.1982(4) 0.4671(3) 0.0314(9) Uani 1 1 d . . .
H30 H 0.3939 0.1471 0.5176 0.038 Uiso 1 1 calc R . .
C31 C 0.5449(4) 0.1601(4) 0.3945(3) 0.0279(8) Uani 1 1 d . . .
H31 H 0.5664 0.0837 0.3972 0.033 Uiso 1 1 calc R . .
F1 F 1.3322(2) 0.2459(2) -0.11581(19) 0.0334(5) Uani 1 1 d . . .
F2 F 1.4343(2) 0.3549(2) -0.2585(2) 0.0382(6) Uani 1 1 d . . .
F3 F 1.2855(2) 0.22621(19) -0.27795(18) 0.0309(5) Uani 1 1 d . . .
F4 F 1.2363(3) 0.4119(2) -0.3011(2) 0.0394(6) Uani 1 1 d . . .
F5 F 1.1336(2) 0.3031(2) -0.1570(2) 0.0414(6) Uani 1 1 d . . .
F6 F 1.2812(3) 0.4330(2) -0.1388(2) 0.0397(6) Uani 1 1 d . . .
P1 P 0.75880(9) 0.19107(8) 0.22627(7) 0.0195(2) Uani 1 1 d . . .
P2 P 1.28418(10) 0.32964(8) -0.20836(8) 0.0248(2) Uani 1 1 d . . .
S1 S 1.05559(9) 0.08280(7) 0.16311(7) 0.0210(2) Uani 1 1 d . . .
Cl1 Cl 0.87345(9) 0.04818(7) 0.40915(6) 0.0230(2) Uani 1 1 d . . .
Ru1 Ru 0.95966(3) 0.20547(2) 0.28706(2) 0.01827(11) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.037(2) 0.040(2) 0.031(2) -0.0063(19) 0.0039(19) -0.0141(19)
C2 0.027(2) 0.025(2) 0.030(2) -0.0032(16) 0.0011(16) -0.0124(16)
C3 0.035(2) 0.0185(18) 0.025(2) 0.0017(15) -0.0069(16) -0.0047(16)
C4 0.028(2) 0.0146(17) 0.029(2) -0.0070(15) -0.0035(16) 0.0012(14)
C5 0.027(2) 0.0244(19) 0.0187(18) -0.0074(15) -0.0068(15) -0.0039(15)
C6 0.027(2) 0.0252(19) 0.0235(19) -0.0052(15) -0.0136(16) -0.0042(15)
C7 0.0146(17) 0.031(2) 0.038(2) -0.0120(17) -0.0083(16) -0.0035(15)
C8 0.036(2) 0.029(2) 0.024(2) -0.0052(16) -0.0066(17) -0.0040(17)
C9 0.040(2) 0.042(3) 0.026(2) -0.0070(19) 0.0053(18) 0.005(2)
C10 0.051(3) 0.084(4) 0.024(2) -0.020(2) -0.003(2) -0.012(3)
C11 0.0210(18) 0.0206(18) 0.028(2) -0.0051(15) -0.0039(15) 0.0019(14)
C12 0.029(2) 0.0249(19) 0.023(2) 0.0004(15) 0.0016(16) 0.0020(16)
C13 0.030(2) 0.032(2) 0.023(2) 0.0042(16) -0.0053(16) 0.0029(17)
C14 0.023(2) 0.028(2) 0.042(2) -0.0018(18) -0.0050(17) 0.0006(16)
C15 0.022(2) 0.040(2) 0.036(2) -0.0164(19) -0.0014(17) 0.0032(17)
C16 0.027(2) 0.042(2) 0.023(2) -0.0100(17) -0.0041(16) -0.0047(18)
C17 0.030(2) 0.0213(18) 0.0218(19) -0.0047(15) -0.0045(15) -0.0021(15)
C18 0.028(2) 0.0257(19) 0.0216(19) -0.0007(15) -0.0091(15) -0.0047(15)
C19 0.0235(19) 0.027(2) 0.0250(19) -0.0009(16) -0.0065(15) -0.0056(15)
C20 0.031(2) 0.0224(19) 0.0169(18) -0.0011(14) -0.0067(15) -0.0002(15)
C21 0.0225(19) 0.026(2) 0.0235(19) -0.0011(15) -0.0089(15) 0.0030(15)
C22 0.033(2) 0.033(2) 0.022(2) 0.0008(17) -0.0028(17) -0.0002(17)
C23 0.039(2) 0.038(2) 0.0187(19) 0.0011(17) -0.0089(17) 0.0035(18)
C24 0.028(2) 0.042(2) 0.032(2) -0.0024(19) -0.0139(18) 0.0017(18)
C25 0.024(2) 0.039(2) 0.025(2) -0.0002(17) -0.0067(16) 0.0002(17)
C26 0.0166(17) 0.0277(19) 0.0196(18) -0.0025(15) -0.0021(14) 0.0010(14)
C27 0.0234(19) 0.029(2) 0.026(2) 0.0002(16) -0.0041(16) -0.0023(16)
C28 0.026(2) 0.033(2) 0.031(2) -0.0046(17) -0.0031(17) 0.0042(17)
C29 0.026(2) 0.046(3) 0.024(2) -0.0059(18) -0.0005(16) 0.0055(18)
C30 0.026(2) 0.040(2) 0.025(2) 0.0056(17) -0.0022(16) -0.0034(17)
C31 0.030(2) 0.029(2) 0.023(2) 0.0005(16) -0.0048(16) 0.0015(16)
F1 0.0394(13) 0.0322(13) 0.0287(12) 0.0031(10) -0.0100(10) -0.0025(10)
F2 0.0323(13) 0.0394(14) 0.0399(14) 0.0005(11) -0.0001(11) -0.0056(11)
F3 0.0376(13) 0.0264(12) 0.0294(12) -0.0038(10) -0.0082(10) 0.0039(10)
F4 0.0517(16) 0.0297(13) 0.0377(14) 0.0019(11) -0.0157(12) 0.0097(11)
F5 0.0283(13) 0.0438(15) 0.0493(16) -0.0066(12) 0.0012(11) 0.0021(11)
F6 0.0551(16) 0.0294(13) 0.0327(13) -0.0048(10) -0.0010(12) -0.0030(11)
P1 0.0192(4) 0.0232(5) 0.0159(4) -0.0003(3) -0.0036(3) -0.0003(3)
P2 0.0258(5) 0.0236(5) 0.0242(5) -0.0007(4) -0.0040(4) 0.0020(4)
S1 0.0230(4) 0.0228(4) 0.0166(4) -0.0026(3) -0.0018(3) 0.0017(3)
Cl1 0.0268(4) 0.0242(4) 0.0166(4) 0.0025(3) -0.0027(3) -0.0008(3)
Ru1 0.01954(17) 0.02017(17) 0.01497(16) -0.00090(10) -0.00334(10) 0.00051(10)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.487(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 C3 1.419(6) . ?
C2 C7 1.432(6) . ?
C2 Ru1 2.243(4) . ?
C3 C4 1.429(6) . ?
C3 Ru1 2.197(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(5) . ?
C4 Ru1 2.241(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.436(6) . ?
C5 C8 1.507(5) . ?
C5 Ru1 2.276(4) . ?
C6 C7 1.393(6) . ?
C6 Ru1 2.248(3) . ?
C6 H6 0.9300 . ?
C7 Ru1 2.256(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.529(6) . ?
C8 C10 1.533(6) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.377(6) . ?
C11 C16 1.386(6) . ?
C11 S1 1.802(4) . ?
C12 C13 1.391(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.519(5) . ?
C17 S1 1.823(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.522(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 P1 1.833(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.386(5) . ?
C20 C25 1.399(6) . ?
C20 P1 1.830(4) . ?
C21 C22 1.387(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.393(6) . ?
C26 C27 1.396(6) . ?
C26 P1 1.822(4) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
F1 P2 1.607(2) . ?
F2 P2 1.590(3) . ?
F3 P2 1.607(2) . ?
F4 P2 1.600(2) . ?
F5 P2 1.601(3) . ?
F6 P2 1.605(3) . ?
P1 Ru1 2.3479(9) . ?
S1 Ru1 2.3615(9) . ?
Cl1 Ru1 2.4044(9) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
C2 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C3 C2 C7 116.7(4) . . ?
C3 C2 C1 122.7(4) . . ?
C7 C2 C1 120.6(4) . . ?
C3 C2 Ru1 69.6(2) . . ?
C7 C2 Ru1 71.9(2) . . ?
C1 C2 Ru1 129.4(3) . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 Ru1 73.1(2) . . ?
C4 C3 Ru1 72.9(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
Ru1 C3 H3 126.8 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 Ru1 73.2(2) . . ?
C3 C4 Ru1 69.5(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
Ru1 C4 H4 130.2 . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C8 123.4(3) . . ?
C6 C5 C8 118.9(3) . . ?
C4 C5 Ru1 70.5(2) . . ?
C6 C5 Ru1 70.4(2) . . ?
C8 C5 Ru1 130.5(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 Ru1 72.3(2) . . ?
C5 C6 Ru1 72.6(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
Ru1 C6 H6 127.9 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 Ru1 71.7(2) . . ?
C2 C7 Ru1 71.0(2) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
Ru1 C7 H7 131.4 . . ?
C5 C8 C9 113.5(3) . . ?
C5 C8 C10 109.0(3) . . ?
C9 C8 C10 111.1(4) . . ?
C5 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 121.5(4) . . ?
C12 C11 S1 122.1(3) . . ?
C16 C11 S1 116.4(3) . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 118.7(4) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 S1 110.5(3) . . ?
C18 C17 H17A 109.6 . . ?
S1 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
S1 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 115.1(3) . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 P1 113.8(3) . . ?
C18 C19 H19A 108.8 . . ?
P1 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
P1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 P1 121.1(3) . . ?
C25 C20 P1 119.9(3) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C31 C26 C27 119.1(3) . . ?
C31 C26 P1 121.7(3) . . ?
C27 C26 P1 119.0(3) . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C26 P1 C20 104.08(17) . . ?
C26 P1 C19 104.79(18) . . ?
C20 P1 C19 100.27(17) . . ?
C26 P1 Ru1 112.96(12) . . ?
C20 P1 Ru1 119.02(13) . . ?
C19 P1 Ru1 113.99(13) . . ?
F2 P2 F4 90.19(14) . . ?
F2 P2 F5 179.38(16) . . ?
F4 P2 F5 90.43(15) . . ?
F2 P2 F6 90.25(14) . . ?
F4 P2 F6 90.31(14) . . ?
F5 P2 F6 89.84(14) . . ?
F2 P2 F1 89.85(14) . . ?
F4 P2 F1 179.44(15) . . ?
F5 P2 F1 89.53(14) . . ?
F6 P2 F1 90.25(14) . . ?
F2 P2 F3 90.32(14) . . ?
F4 P2 F3 89.43(13) . . ?
F5 P2 F3 89.59(14) . . ?
F6 P2 F3 179.37(15) . . ?
F1 P2 F3 90.01(13) . . ?
C11 S1 C17 99.67(18) . . ?
C11 S1 Ru1 109.75(13) . . ?
C17 S1 Ru1 112.02(13) . . ?
C3 Ru1 C4 37.55(15) . . ?
C3 Ru1 C2 37.25(15) . . ?
C4 Ru1 C2 67.36(14) . . ?
C3 Ru1 C6 78.40(14) . . ?
C4 Ru1 C6 65.76(14) . . ?
C2 Ru1 C6 66.77(15) . . ?
C3 Ru1 C7 66.02(15) . . ?
C4 Ru1 C7 77.44(14) . . ?
C2 Ru1 C7 37.11(16) . . ?
C6 Ru1 C7 36.05(15) . . ?
C3 Ru1 C5 66.95(14) . . ?
C4 Ru1 C5 36.39(14) . . ?
C2 Ru1 C5 79.66(14) . . ?
C6 Ru1 C5 37.01(14) . . ?
C7 Ru1 C5 65.86(14) . . ?
C3 Ru1 P1 95.67(11) . . ?
C4 Ru1 P1 94.95(10) . . ?
C2 Ru1 P1 121.47(11) . . ?
C6 Ru1 P1 155.45(10) . . ?
C7 Ru1 P1 158.56(11) . . ?
C5 Ru1 P1 118.74(10) . . ?
C3 Ru1 S1 116.66(11) . . ?
C4 Ru1 S1 154.19(10) . . ?
C2 Ru1 S1 89.21(11) . . ?
C6 Ru1 S1 115.99(10) . . ?
C7 Ru1 S1 90.49(10) . . ?
C5 Ru1 S1 152.99(10) . . ?
P1 Ru1 S1 88.08(3) . . ?
C3 Ru1 Cl1 152.40(11) . . ?
C4 Ru1 Cl1 114.95(10) . . ?
C2 Ru1 Cl1 155.95(11) . . ?
C6 Ru1 Cl1 91.79(10) . . ?
C7 Ru1 Cl1 118.85(11) . . ?
C5 Ru1 Cl1 89.65(10) . . ?
P1 Ru1 Cl1 82.57(3) . . ?
S1 Ru1 Cl1 90.87(3) . . ?
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
C7 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
Ru1 C2 C3 C4 56.8(3) . . . . ?
C7 C2 C3 Ru1 -56.1(3) . . . . ?
C1 C2 C3 Ru1 124.5(4) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
Ru1 C3 C4 C5 54.5(3) . . . . ?
C2 C3 C4 Ru1 -56.9(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
Ru1 C4 C5 C6 54.0(3) . . . . ?
C3 C4 C5 C8 -179.1(3) . . . . ?
Ru1 C4 C5 C8 -126.2(3) . . . . ?
C3 C4 C5 Ru1 -52.8(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C8 C5 C6 C7 -177.9(3) . . . . ?
Ru1 C5 C6 C7 55.9(3) . . . . ?
C4 C5 C6 Ru1 -54.0(3) . . . . ?
C8 C5 C6 Ru1 126.2(3) . . . . ?
C5 C6 C7 C2 -3.7(6) . . . . ?
Ru1 C6 C7 C2 52.2(3) . . . . ?
C5 C6 C7 Ru1 -56.0(3) . . . . ?
C3 C2 C7 C6 2.4(6) . . . . ?
C1 C2 C7 C6 -178.2(4) . . . . ?
Ru1 C2 C7 C6 -52.5(3) . . . . ?
C3 C2 C7 Ru1 54.9(3) . . . . ?
C1 C2 C7 Ru1 -125.7(4) . . . . ?
C4 C5 C8 C9 7.7(5) . . . . ?
C6 C5 C8 C9 -172.5(3) . . . . ?
Ru1 C5 C8 C9 -84.3(4) . . . . ?
C4 C5 C8 C10 -116.6(4) . . . . ?
C6 C5 C8 C10 63.2(5) . . . . ?
Ru1 C5 C8 C10 151.3(4) . . . . ?
C16 C11 C12 C13 -0.4(6) . . . . ?
S1 C11 C12 C13 178.3(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C12 C11 C16 C15 1.8(6) . . . . ?
S1 C11 C16 C15 -177.0(3) . . . . ?
C14 C15 C16 C11 -1.2(6) . . . . ?
S1 C17 C18 C19 -77.8(4) . . . . ?
C17 C18 C19 P1 72.8(4) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
P1 C20 C21 C22 172.7(3) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 C20 0.6(7) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
P1 C20 C25 C24 -173.2(3) . . . . ?
C31 C26 C27 C28 0.5(6) . . . . ?
P1 C26 C27 C28 -175.6(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C28 C29 C30 -1.1(6) . . . . ?
C28 C29 C30 C31 1.5(6) . . . . ?
C29 C30 C31 C26 -0.9(6) . . . . ?
C27 C26 C31 C30 -0.1(6) . . . . ?
P1 C26 C31 C30 175.9(3) . . . . ?
C31 C26 P1 C20 137.7(3) . . . . ?
C27 C26 P1 C20 -46.3(3) . . . . ?
C31 C26 P1 C19 32.8(4) . . . . ?
C27 C26 P1 C19 -151.2(3) . . . . ?
C31 C26 P1 Ru1 -91.8(3) . . . . ?
C27 C26 P1 Ru1 84.2(3) . . . . ?
C21 C20 P1 C26 152.0(3) . . . . ?
C25 C20 P1 C26 -35.2(4) . . . . ?
C21 C20 P1 C19 -99.7(3) . . . . ?
C25 C20 P1 C19 73.0(4) . . . . ?
C21 C20 P1 Ru1 25.2(4) . . . . ?
C25 C20 P1 Ru1 -162.0(3) . . . . ?
C18 C19 P1 C26 177.7(3) . . . . ?
C18 C19 P1 C20 70.0(3) . . . . ?
C18 C19 P1 Ru1 -58.3(3) . . . . ?
C12 C11 S1 C17 -83.8(4) . . . . ?
C16 C11 S1 C17 94.9(3) . . . . ?
C12 C11 S1 Ru1 33.9(4) . . . . ?
C16 C11 S1 Ru1 -147.3(3) . . . . ?
C18 C17 S1 C11 -175.9(3) . . . . ?
C18 C17 S1 Ru1 68.0(3) . . . . ?
C2 C3 Ru1 C4 131.9(3) . . . . ?
C4 C3 Ru1 C2 -131.9(3) . . . . ?
C2 C3 Ru1 C6 66.7(2) . . . . ?
C4 C3 Ru1 C6 -65.1(2) . . . . ?
C2 C3 Ru1 C7 31.0(2) . . . . ?
C4 C3 Ru1 C7 -100.8(3) . . . . ?
C2 C3 Ru1 C5 103.7(3) . . . . ?
C4 C3 Ru1 C5 -28.1(2) . . . . ?
C2 C3 Ru1 P1 -137.4(2) . . . . ?
C4 C3 Ru1 P1 90.8(2) . . . . ?
C2 C3 Ru1 S1 -46.7(2) . . . . ?
C4 C3 Ru1 S1 -178.56(19) . . . . ?
C2 C3 Ru1 Cl1 137.8(2) . . . . ?
C4 C3 Ru1 Cl1 6.0(4) . . . . ?
C5 C4 Ru1 C3 -133.0(3) . . . . ?
C5 C4 Ru1 C2 -103.8(3) . . . . ?
C3 C4 Ru1 C2 29.2(2) . . . . ?
C5 C4 Ru1 C6 -30.1(2) . . . . ?
C3 C4 Ru1 C6 102.9(3) . . . . ?
C5 C4 Ru1 C7 -66.2(2) . . . . ?
C3 C4 Ru1 C7 66.8(2) . . . . ?
C3 C4 Ru1 C5 133.0(3) . . . . ?
C5 C4 Ru1 P1 134.1(2) . . . . ?
C3 C4 Ru1 P1 -92.9(2) . . . . ?
C5 C4 Ru1 S1 -130.1(2) . . . . ?
C3 C4 Ru1 S1 3.0(4) . . . . ?
C5 C4 Ru1 Cl1 50.0(2) . . . . ?
C3 C4 Ru1 Cl1 -176.96(19) . . . . ?
C7 C2 Ru1 C3 128.7(3) . . . . ?
C1 C2 Ru1 C3 -116.2(5) . . . . ?
C3 C2 Ru1 C4 -29.5(2) . . . . ?
C7 C2 Ru1 C4 99.2(3) . . . . ?
C1 C2 Ru1 C4 -145.6(4) . . . . ?
C3 C2 Ru1 C6 -101.7(3) . . . . ?
C7 C2 Ru1 C6 27.0(2) . . . . ?
C1 C2 Ru1 C6 142.1(4) . . . . ?
C3 C2 Ru1 C7 -128.7(3) . . . . ?
C1 C2 Ru1 C7 115.1(5) . . . . ?
C3 C2 Ru1 C5 -65.3(2) . . . . ?
C7 C2 Ru1 C5 63.4(2) . . . . ?
C1 C2 Ru1 C5 178.5(4) . . . . ?
C3 C2 Ru1 P1 52.2(3) . . . . ?
C7 C2 Ru1 P1 -179.13(19) . . . . ?
C1 C2 Ru1 P1 -64.0(4) . . . . ?
C3 C2 Ru1 S1 139.4(2) . . . . ?
C7 C2 Ru1 S1 -91.9(2) . . . . ?
C1 C2 Ru1 S1 23.3(4) . . . . ?
C3 C2 Ru1 Cl1 -130.2(3) . . . . ?
C7 C2 Ru1 Cl1 -1.5(4) . . . . ?
C1 C2 Ru1 Cl1 113.6(4) . . . . ?
C7 C6 Ru1 C3 -65.0(2) . . . . ?
C5 C6 Ru1 C3 66.9(2) . . . . ?
C7 C6 Ru1 C4 -102.3(3) . . . . ?
C5 C6 Ru1 C4 29.6(2) . . . . ?
C7 C6 Ru1 C2 -27.7(2) . . . . ?
C5 C6 Ru1 C2 104.2(2) . . . . ?
C5 C6 Ru1 C7 131.9(3) . . . . ?
C7 C6 Ru1 C5 -131.9(3) . . . . ?
C7 C6 Ru1 P1 -143.0(2) . . . . ?
C5 C6 Ru1 P1 -11.1(4) . . . . ?
C7 C6 Ru1 S1 49.2(2) . . . . ?
C5 C6 Ru1 S1 -178.88(18) . . . . ?
C7 C6 Ru1 Cl1 141.0(2) . . . . ?
C5 C6 Ru1 Cl1 -87.0(2) . . . . ?
C6 C7 Ru1 C3 103.7(3) . . . . ?
C2 C7 Ru1 C3 -31.1(2) . . . . ?
C6 C7 Ru1 C4 65.9(2) . . . . ?
C2 C7 Ru1 C4 -69.0(2) . . . . ?
C6 C7 Ru1 C2 134.8(4) . . . . ?
C2 C7 Ru1 C6 -134.8(4) . . . . ?
C6 C7 Ru1 C5 29.4(2) . . . . ?
C2 C7 Ru1 C5 -105.5(3) . . . . ?
C6 C7 Ru1 P1 136.9(3) . . . . ?
C2 C7 Ru1 P1 2.0(4) . . . . ?
C6 C7 Ru1 S1 -137.1(2) . . . . ?
C2 C7 Ru1 S1 88.0(2) . . . . ?
C6 C7 Ru1 Cl1 -45.9(2) . . . . ?
C2 C7 Ru1 Cl1 179.3(2) . . . . ?
C4 C5 Ru1 C3 29.0(2) . . . . ?
C6 C5 Ru1 C3 -101.6(2) . . . . ?
C8 C5 Ru1 C3 146.7(4) . . . . ?
C6 C5 Ru1 C4 -130.6(3) . . . . ?
C8 C5 Ru1 C4 117.7(4) . . . . ?
C4 C5 Ru1 C2 65.7(2) . . . . ?
C6 C5 Ru1 C2 -64.9(2) . . . . ?
C8 C5 Ru1 C2 -176.6(4) . . . . ?
C4 C5 Ru1 C6 130.6(3) . . . . ?
C8 C5 Ru1 C6 -111.7(4) . . . . ?
C4 C5 Ru1 C7 101.9(3) . . . . ?
C6 C5 Ru1 C7 -28.7(2) . . . . ?
C8 C5 Ru1 C7 -140.4(4) . . . . ?
C4 C5 Ru1 P1 -54.7(2) . . . . ?
C6 C5 Ru1 P1 174.76(18) . . . . ?
C8 C5 Ru1 P1 63.0(4) . . . . ?
C4 C5 Ru1 S1 132.8(2) . . . . ?
C6 C5 Ru1 S1 2.2(4) . . . . ?
C8 C5 Ru1 S1 -109.5(3) . . . . ?
C4 C5 Ru1 Cl1 -136.0(2) . . . . ?
C6 C5 Ru1 Cl1 93.4(2) . . . . ?
C8 C5 Ru1 Cl1 -18.3(3) . . . . ?
C26 P1 Ru1 C3 -80.97(17) . . . . ?
C20 P1 Ru1 C3 41.51(18) . . . . ?
C19 P1 Ru1 C3 159.55(17) . . . . ?
C26 P1 Ru1 C4 -43.26(17) . . . . ?
C20 P1 Ru1 C4 79.23(17) . . . . ?
C19 P1 Ru1 C4 -162.74(17) . . . . ?
C26 P1 Ru1 C2 -109.68(18) . . . . ?
C20 P1 Ru1 C2 12.80(19) . . . . ?
C19 P1 Ru1 C2 130.84(19) . . . . ?
C26 P1 Ru1 C6 -6.6(3) . . . . ?
C20 P1 Ru1 C6 115.9(3) . . . . ?
C19 P1 Ru1 C6 -126.1(3) . . . . ?
C26 P1 Ru1 C7 -111.1(3) . . . . ?
C20 P1 Ru1 C7 11.4(3) . . . . ?
C19 P1 Ru1 C7 129.4(3) . . . . ?
C26 P1 Ru1 C5 -14.19(18) . . . . ?
C20 P1 Ru1 C5 108.29(18) . . . . ?
C19 P1 Ru1 C5 -133.67(18) . . . . ?
C26 P1 Ru1 S1 162.43(14) . . . . ?
C20 P1 Ru1 S1 -75.09(14) . . . . ?
C19 P1 Ru1 S1 42.95(14) . . . . ?
C26 P1 Ru1 Cl1 71.30(14) . . . . ?
C20 P1 Ru1 Cl1 -166.21(15) . . . . ?
C19 P1 Ru1 Cl1 -48.18(14) . . . . ?
C11 S1 Ru1 C3 107.50(18) . . . . ?
C17 S1 Ru1 C3 -142.76(18) . . . . ?
C11 S1 Ru1 C4 105.5(3) . . . . ?
C17 S1 Ru1 C4 -144.8(3) . . . . ?
C11 S1 Ru1 C2 81.36(17) . . . . ?
C17 S1 Ru1 C2 -168.90(17) . . . . ?
C11 S1 Ru1 C6 17.82(18) . . . . ?
C17 S1 Ru1 C6 127.57(17) . . . . ?
C11 S1 Ru1 C7 44.27(17) . . . . ?
C17 S1 Ru1 C7 154.02(18) . . . . ?
C11 S1 Ru1 C5 16.3(3) . . . . ?
C17 S1 Ru1 C5 126.1(3) . . . . ?
C11 S1 Ru1 P1 -157.12(13) . . . . ?
C17 S1 Ru1 P1 -47.38(14) . . . . ?
C11 S1 Ru1 Cl1 -74.59(13) . . . . ?
C17 S1 Ru1 Cl1 35.16(14) . . . . ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        65.25
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.121


data_exp_581
_database_code_depnum_ccdc_archive 'CCDC 911010'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
'C30.50 H34 Cl2 F6 O P2 Ru S'
_chemical_formula_weight         796.55
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   11.0122(4)
_cell_length_b                   10.8492(3)
_cell_length_c                   27.1047(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.695(4)
_cell_angle_gamma                90.00
_cell_volume                     3192.05(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    6984
_cell_measurement_theta_min      2.9532
_cell_measurement_theta_max      25.9992
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_min  0.81799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      110
_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  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11975
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5930
_reflns_number_gt                5144
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0362P)^2^+1.1710P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.5788(2) 0.1364(2) 0.74454(10) 0.0215(6) Uani 1 1 d . . .
H1A H 0.6574 0.1748 0.7447 0.032 Uiso 1 1 calc R . .
H1B H 0.5296 0.1442 0.7119 0.032 Uiso 1 1 calc R . .
H1C H 0.5905 0.0508 0.7529 0.032 Uiso 1 1 calc R . .
C2 C 0.5144(2) 0.1983(2) 0.78235(9) 0.0182(5) Uani 1 1 d . . .
C3 C 0.5668(2) 0.2977(2) 0.81269(9) 0.0172(5) Uani 1 1 d . . .
H3 H 0.6455 0.3247 0.8099 0.021 Uiso 1 1 calc R . .
C4 C 0.5026(2) 0.3569(2) 0.84705(10) 0.0195(6) Uani 1 1 d . . .
H4 H 0.5402 0.4209 0.8668 0.023 Uiso 1 1 calc R . .
C5 C 0.3808(2) 0.3196(2) 0.85171(10) 0.0189(6) Uani 1 1 d . . .
C6 C 0.3284(2) 0.2199(2) 0.82226(9) 0.0209(6) Uani 1 1 d . . .
H6 H 0.2491 0.1935 0.8245 0.025 Uiso 1 1 calc R . .
C7 C 0.3960(2) 0.1601(2) 0.78943(9) 0.0187(6) Uani 1 1 d . . .
H7 H 0.3608 0.0921 0.7716 0.022 Uiso 1 1 calc R . .
C8 C 0.3149(3) 0.3865(3) 0.88843(10) 0.0240(6) Uani 1 1 d . . .
H8 H 0.3733 0.3949 0.9198 0.029 Uiso 1 1 calc R . .
C9 C 0.2820(3) 0.5166(3) 0.86889(12) 0.0366(8) Uani 1 1 d . . .
H9A H 0.2437 0.5609 0.8928 0.055 Uiso 1 1 calc R . .
H9B H 0.2260 0.5117 0.8377 0.055 Uiso 1 1 calc R . .
H9C H 0.3555 0.5588 0.8639 0.055 Uiso 1 1 calc R . .
C10 C 0.2022(3) 0.3181(3) 0.90043(13) 0.0403(8) Uani 1 1 d . . .
H10A H 0.1675 0.3633 0.9251 0.060 Uiso 1 1 calc R . .
H10B H 0.2263 0.2375 0.9131 0.060 Uiso 1 1 calc R . .
H10C H 0.1420 0.3104 0.8705 0.060 Uiso 1 1 calc R . .
C11 C 0.8149(2) 0.1875(3) 0.93754(10) 0.0220(6) Uani 1 1 d . . .
C12 C 0.7763(3) 0.2964(3) 0.95616(11) 0.0281(7) Uani 1 1 d . . .
H12 H 0.6962 0.3239 0.9453 0.034 Uiso 1 1 calc R . .
C13 C 0.8548(3) 0.3652(3) 0.99065(12) 0.0370(8) Uani 1 1 d . . .
H13 H 0.8271 0.4382 1.0029 0.044 Uiso 1 1 calc R . .
C14 C 0.9733(3) 0.3267(3) 1.00693(11) 0.0371(8) Uani 1 1 d . . .
H14 H 1.0260 0.3734 1.0301 0.044 Uiso 1 1 calc R . .
C15 C 1.0140(3) 0.2184(3) 0.98882(11) 0.0366(8) Uani 1 1 d . . .
H15 H 1.0943 0.1921 1.0000 0.044 Uiso 1 1 calc R . .
C16 C 0.9363(3) 0.1481(3) 0.95403(11) 0.0296(7) Uani 1 1 d . . .
H16 H 0.9646 0.0754 0.9418 0.036 Uiso 1 1 calc R . .
C17 C 0.8090(2) 0.0778(3) 0.84225(10) 0.0199(6) Uani 1 1 d . . .
C18 C 0.8789(2) 0.1773(3) 0.83005(10) 0.0235(6) Uani 1 1 d . . .
H18 H 0.8821 0.2501 0.8483 0.028 Uiso 1 1 calc R . .
C19 C 0.9434(3) 0.1668(3) 0.79043(11) 0.0291(7) Uani 1 1 d . . .
H19 H 0.9905 0.2328 0.7824 0.035 Uiso 1 1 calc R . .
C20 C 0.9384(3) 0.0595(3) 0.76289(11) 0.0306(7) Uani 1 1 d . . .
H20 H 0.9820 0.0531 0.7364 0.037 Uiso 1 1 calc R . .
C21 C 0.8686(3) -0.0386(3) 0.77462(11) 0.0279(7) Uani 1 1 d . . .
H21 H 0.8650 -0.1107 0.7559 0.034 Uiso 1 1 calc R . .
C22 C 0.8039(2) -0.0304(3) 0.81410(10) 0.0225(6) Uani 1 1 d . . .
H22 H 0.7571 -0.0968 0.8218 0.027 Uiso 1 1 calc R . .
C23 C 0.3399(2) -0.1018(2) 0.87241(10) 0.0193(6) Uani 1 1 d . . .
C24 C 0.3059(3) -0.0928(3) 0.91966(10) 0.0272(7) Uani 1 1 d . . .
H24 H 0.3617 -0.0655 0.9471 0.033 Uiso 1 1 calc R . .
C25 C 0.1868(3) -0.1257(3) 0.92456(11) 0.0295(7) Uani 1 1 d . . .
H25 H 0.1620 -0.1196 0.9556 0.035 Uiso 1 1 calc R . .
C26 C 0.1048(3) -0.1673(3) 0.88380(11) 0.0281(7) Uani 1 1 d . . .
H26 H 0.0256 -0.1903 0.8877 0.034 Uiso 1 1 calc R . .
C27 C 0.1395(3) -0.1752(3) 0.83737(11) 0.0266(6) Uani 1 1 d . . .
H27 H 0.0835 -0.2029 0.8100 0.032 Uiso 1 1 calc R . .
C28 C 0.2576(3) -0.1419(2) 0.83128(10) 0.0232(6) Uani 1 1 d . . .
H28 H 0.2812 -0.1464 0.8000 0.028 Uiso 1 1 calc R . .
C29 C 0.5920(3) -0.1246(3) 0.91207(11) 0.0271(6) Uani 1 1 d . . .
H29A H 0.5554 -0.1225 0.9422 0.033 Uiso 1 1 calc R . .
H29B H 0.6049 -0.2102 0.9040 0.033 Uiso 1 1 calc R . .
C30 C 0.7157(2) -0.0577(2) 0.92155(10) 0.0215(6) Uani 1 1 d . . .
H30A H 0.7768 -0.1094 0.9098 0.026 Uiso 1 1 calc R . .
H30B H 0.7407 -0.0473 0.9574 0.026 Uiso 1 1 calc R . .
F1 F 0.83059(16) 0.67752(16) 0.88588(6) 0.0353(4) Uani 1 1 d . . .
F2 F 0.67512(15) 0.6174(2) 0.82606(7) 0.0477(5) Uani 1 1 d . . .
F3 F 0.77745(19) 0.47645(17) 0.87729(7) 0.0457(5) Uani 1 1 d . . .
F4 F 0.79938(16) 0.48190(15) 0.79585(6) 0.0355(4) Uani 1 1 d . . .
F5 F 0.95593(16) 0.54152(19) 0.85603(7) 0.0487(5) Uani 1 1 d . . .
F6 F 0.85329(18) 0.68125(15) 0.80395(7) 0.0413(5) Uani 1 1 d . . .
P1 P 0.71613(6) 0.09516(6) 0.89124(3) 0.01743(15) Uani 1 1 d . . .
P2 P 0.81596(6) 0.57952(7) 0.84112(3) 0.01975(16) Uani 1 1 d . . .
S1 S 0.48813(6) -0.05392(6) 0.86122(2) 0.01867(15) Uani 1 1 d . . .
Ru1 Ru 0.514091(18) 0.152943(18) 0.863499(7) 0.01428(7) Uani 1 1 d . . .
O1 O 0.50717(17) -0.11073(17) 0.81395(7) 0.0250(4) Uani 1 1 d . . .
Cl1 Cl 0.49917(6) 0.14778(6) 0.95073(2) 0.02183(15) Uani 1 1 d . . .
Cl2 Cl 0.57769(11) 0.56011(9) 0.96811(5) 0.0728(3) Uani 1 1 d D . .
C31 C 0.4479(6) 0.5766(6) 0.9885(3) 0.0444(17) Uani 0.50 1 d PD . .
H31A H 0.3806 0.5800 0.9604 0.053 Uiso 0.50 1 calc PR . .
H31B H 0.4488 0.6534 1.0069 0.053 Uiso 0.50 1 calc PR . .
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
C1 0.0220(14) 0.0242(15) 0.0186(13) 0.0026(12) 0.0040(11) 0.0017(11)
C2 0.0220(13) 0.0167(14) 0.0151(12) 0.0048(11) 0.0011(10) 0.0012(11)
C3 0.0187(13) 0.0135(13) 0.0197(13) 0.0039(11) 0.0039(10) -0.0011(11)
C4 0.0235(14) 0.0135(14) 0.0215(13) 0.0029(11) 0.0033(11) 0.0014(11)
C5 0.0176(13) 0.0178(14) 0.0212(13) 0.0052(11) 0.0026(11) 0.0049(11)
C6 0.0154(13) 0.0248(16) 0.0210(13) 0.0036(12) -0.0012(10) 0.0012(11)
C7 0.0208(13) 0.0166(14) 0.0169(13) 0.0048(11) -0.0019(10) -0.0009(11)
C8 0.0250(14) 0.0238(15) 0.0245(14) 0.0025(12) 0.0077(12) 0.0046(12)
C9 0.0443(19) 0.0346(19) 0.0333(17) 0.0034(15) 0.0132(14) 0.0199(15)
C10 0.0311(17) 0.048(2) 0.048(2) -0.0094(17) 0.0231(15) -0.0014(15)
C11 0.0193(13) 0.0286(16) 0.0179(13) 0.0061(12) 0.0020(11) -0.0046(12)
C12 0.0282(15) 0.0247(16) 0.0284(15) 0.0047(13) -0.0046(12) -0.0058(13)
C13 0.049(2) 0.0242(17) 0.0331(17) 0.0013(14) -0.0068(15) -0.0124(15)
C14 0.0404(19) 0.040(2) 0.0254(16) 0.0097(15) -0.0099(14) -0.0233(16)
C15 0.0222(15) 0.058(2) 0.0262(16) 0.0190(16) -0.0041(12) -0.0123(15)
C16 0.0201(14) 0.045(2) 0.0236(15) 0.0100(14) 0.0024(12) -0.0018(13)
C17 0.0138(12) 0.0250(15) 0.0208(13) 0.0069(12) 0.0030(10) 0.0030(11)
C18 0.0217(14) 0.0257(16) 0.0219(14) 0.0044(12) 0.0000(11) -0.0007(12)
C19 0.0209(14) 0.0379(19) 0.0284(16) 0.0109(14) 0.0044(12) -0.0059(13)
C20 0.0235(15) 0.045(2) 0.0258(15) 0.0082(14) 0.0108(12) 0.0080(14)
C21 0.0282(15) 0.0289(17) 0.0279(15) 0.0021(13) 0.0081(12) 0.0104(13)
C22 0.0206(14) 0.0192(15) 0.0280(15) 0.0047(12) 0.0050(11) 0.0052(11)
C23 0.0220(13) 0.0120(14) 0.0241(14) 0.0018(11) 0.0041(11) -0.0027(11)
C24 0.0295(15) 0.0294(17) 0.0220(14) 0.0034(13) 0.0025(12) -0.0140(13)
C25 0.0328(16) 0.0343(17) 0.0231(15) 0.0021(13) 0.0091(13) -0.0120(14)
C26 0.0212(15) 0.0271(17) 0.0363(17) 0.0037(13) 0.0054(13) -0.0076(12)
C27 0.0226(15) 0.0252(16) 0.0299(16) -0.0044(13) -0.0018(12) -0.0040(12)
C28 0.0256(15) 0.0200(15) 0.0243(14) -0.0008(12) 0.0048(11) 0.0015(12)
C29 0.0282(15) 0.0165(15) 0.0353(16) 0.0090(13) 0.0015(13) -0.0004(12)
C30 0.0199(13) 0.0217(15) 0.0228(14) 0.0090(12) 0.0031(11) 0.0023(11)
F1 0.0385(10) 0.0352(10) 0.0326(10) -0.0113(8) 0.0068(8) -0.0049(8)
F2 0.0228(9) 0.0841(15) 0.0341(10) -0.0040(10) -0.0009(8) 0.0151(10)
F3 0.0684(13) 0.0376(11) 0.0327(10) 0.0091(9) 0.0135(9) -0.0166(10)
F4 0.0491(11) 0.0267(9) 0.0317(10) -0.0080(8) 0.0094(8) -0.0118(8)
F5 0.0235(9) 0.0654(14) 0.0544(12) -0.0059(11) -0.0015(8) 0.0141(9)
F6 0.0657(13) 0.0214(9) 0.0425(11) 0.0052(8) 0.0257(10) -0.0080(9)
P1 0.0152(3) 0.0181(4) 0.0189(3) 0.0038(3) 0.0023(3) 0.0003(3)
P2 0.0176(3) 0.0184(4) 0.0230(4) 0.0022(3) 0.0025(3) -0.0021(3)
S1 0.0201(3) 0.0139(3) 0.0220(3) 0.0014(3) 0.0036(3) -0.0022(3)
Ru1 0.01438(12) 0.01280(13) 0.01560(12) 0.00108(8) 0.00232(8) -0.00103(8)
O1 0.0300(11) 0.0181(10) 0.0292(11) -0.0059(8) 0.0114(9) -0.0033(8)
Cl1 0.0263(3) 0.0230(4) 0.0167(3) 0.0008(3) 0.0054(3) -0.0030(3)
Cl2 0.0740(7) 0.0409(6) 0.0958(9) -0.0217(6) -0.0074(6) 0.0022(5)
C31 0.059(5) 0.028(4) 0.044(4) -0.010(3) 0.001(3) 0.003(3)
_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
C1 C2 1.499(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.412(4) . ?
C2 C3 1.419(4) . ?
C2 Ru1 2.254(2) . ?
C3 C4 1.414(4) . ?
C3 Ru1 2.229(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.427(4) . ?
C4 Ru1 2.257(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(4) . ?
C5 C8 1.513(4) . ?
C5 Ru1 2.317(2) . ?
C6 C7 1.411(4) . ?
C6 Ru1 2.278(2) . ?
C6 H6 0.9300 . ?
C7 Ru1 2.202(2) . ?
C7 H7 0.9300 . ?
C8 C10 1.528(4) . ?
C8 C9 1.529(4) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.381(4) . ?
C11 C16 1.403(4) . ?
C11 P1 1.817(3) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.396(4) . ?
C17 C18 1.397(4) . ?
C17 P1 1.817(3) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.383(4) . ?
C23 C24 1.397(4) . ?
C23 S1 1.787(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.527(4) . ?
C29 S1 1.807(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 P1 1.851(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
F1 P2 1.6007(17) . ?
F2 P2 1.5898(18) . ?
F3 P2 1.5909(18) . ?
F4 P2 1.6079(17) . ?
F5 P2 1.5810(18) . ?
F6 P2 1.5943(17) . ?
P1 Ru1 2.3119(7) . ?
S1 O1 1.4684(19) . ?
S1 Ru1 2.2619(7) . ?
Ru1 Cl1 2.3983(6) . ?
Cl2 C31 1.627(7) . ?
Cl2 C31 1.943(7) 3_667 ?
C31 Cl2 1.943(7) 3_667 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 116.0(2) . . ?
C7 C2 C1 121.0(2) . . ?
C3 C2 C1 122.9(2) . . ?
C7 C2 Ru1 69.52(14) . . ?
C3 C2 Ru1 70.59(14) . . ?
C1 C2 Ru1 130.36(18) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 Ru1 72.69(14) . . ?
C2 C3 Ru1 72.53(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Ru1 C3 H3 127.9 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 Ru1 70.56(14) . . ?
C5 C4 Ru1 74.12(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
Ru1 C4 H4 127.8 . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C8 123.0(2) . . ?
C4 C5 C8 119.0(2) . . ?
C6 C5 Ru1 70.65(14) . . ?
C4 C5 Ru1 69.55(14) . . ?
C8 C5 Ru1 130.32(18) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 Ru1 73.64(14) . . ?
C7 C6 Ru1 68.74(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
Ru1 C6 H6 130.2 . . ?
C6 C7 C2 123.2(2) . . ?
C6 C7 Ru1 74.61(15) . . ?
C2 C7 Ru1 73.56(14) . . ?
C6 C7 H7 118.4 . . ?
C2 C7 H7 118.4 . . ?
Ru1 C7 H7 125.2 . . ?
C5 C8 C10 113.8(2) . . ?
C5 C8 C9 109.1(2) . . ?
C10 C8 C9 111.6(2) . . ?
C5 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
C9 C8 H8 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 P1 122.6(2) . . ?
C16 C11 P1 118.7(2) . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 119.6(2) . . ?
C22 C17 P1 120.7(2) . . ?
C18 C17 P1 119.5(2) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C28 C23 C24 121.4(2) . . ?
C28 C23 S1 116.6(2) . . ?
C24 C23 S1 121.9(2) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.1(3) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 S1 111.04(18) . . ?
C30 C29 H29A 109.4 . . ?
S1 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
S1 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 P1 114.83(18) . . ?
C29 C30 H30A 108.6 . . ?
P1 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
P1 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C11 P1 C17 102.51(12) . . ?
C11 P1 C30 103.49(12) . . ?
C17 P1 C30 105.96(12) . . ?
C11 P1 Ru1 120.45(9) . . ?
C17 P1 Ru1 114.81(8) . . ?
C30 P1 Ru1 108.25(9) . . ?
F5 P2 F2 179.84(14) . . ?
F5 P2 F3 90.51(11) . . ?
F2 P2 F3 89.44(11) . . ?
F5 P2 F6 89.88(11) . . ?
F2 P2 F6 90.17(11) . . ?
F3 P2 F6 178.86(11) . . ?
F5 P2 F1 90.58(10) . . ?
F2 P2 F1 89.56(10) . . ?
F3 P2 F1 90.18(10) . . ?
F6 P2 F1 90.88(10) . . ?
F5 P2 F4 90.21(10) . . ?
F2 P2 F4 89.64(10) . . ?
F3 P2 F4 89.96(10) . . ?
F6 P2 F4 88.96(9) . . ?
F1 P2 F4 179.19(11) . . ?
O1 S1 C23 107.15(12) . . ?
O1 S1 C29 108.80(13) . . ?
C23 S1 C29 103.08(13) . . ?
O1 S1 Ru1 113.85(8) . . ?
C23 S1 Ru1 113.50(9) . . ?
C29 S1 Ru1 109.84(10) . . ?
C7 Ru1 C3 65.62(9) . . ?
C7 Ru1 C2 36.92(9) . . ?
C3 Ru1 C2 36.89(9) . . ?
C7 Ru1 C4 77.32(10) . . ?
C3 Ru1 C4 36.75(9) . . ?
C2 Ru1 C4 66.57(10) . . ?
C7 Ru1 S1 87.57(7) . . ?
C3 Ru1 S1 136.64(7) . . ?
C2 Ru1 S1 102.18(7) . . ?
C4 Ru1 S1 164.78(7) . . ?
C7 Ru1 C6 36.66(9) . . ?
C3 Ru1 C6 77.16(9) . . ?
C2 Ru1 C6 66.44(9) . . ?
C4 Ru1 C6 64.82(10) . . ?
S1 Ru1 C6 101.78(7) . . ?
C7 Ru1 P1 133.99(7) . . ?
C3 Ru1 P1 93.19(7) . . ?
C2 Ru1 P1 102.54(7) . . ?
C4 Ru1 P1 110.42(7) . . ?
S1 Ru1 P1 81.38(2) . . ?
C6 Ru1 P1 168.90(7) . . ?
C7 Ru1 C5 65.39(9) . . ?
C3 Ru1 C5 65.77(9) . . ?
C2 Ru1 C5 78.47(9) . . ?
C4 Ru1 C5 36.33(9) . . ?
S1 Ru1 C5 134.14(7) . . ?
C6 Ru1 C5 35.70(9) . . ?
P1 Ru1 C5 144.00(7) . . ?
C7 Ru1 Cl1 140.50(7) . . ?
C3 Ru1 Cl1 133.92(7) . . ?
C2 Ru1 Cl1 168.12(7) . . ?
C4 Ru1 Cl1 101.93(7) . . ?
S1 Ru1 Cl1 88.53(2) . . ?
C6 Ru1 Cl1 106.64(7) . . ?
P1 Ru1 Cl1 83.97(2) . . ?
C5 Ru1 Cl1 90.41(7) . . ?
C31 Cl2 C31 69.7(4) . 3_667 ?
Cl2 C31 Cl2 110.3(4) . 3_667 ?
Cl2 C31 H31A 109.6 . . ?
Cl2 C31 H31A 109.6 3_667 . ?
Cl2 C31 H31B 109.6 . . ?
Cl2 C31 H31B 109.6 3_667 . ?
H31A C31 H31B 108.1 . . ?
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
C7 C2 C3 C4 -1.6(4) . . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
Ru1 C2 C3 C4 -55.8(2) . . . . ?
C7 C2 C3 Ru1 54.2(2) . . . . ?
C1 C2 C3 Ru1 -126.1(2) . . . . ?
C2 C3 C4 C5 -1.1(4) . . . . ?
Ru1 C3 C4 C5 -56.8(2) . . . . ?
C2 C3 C4 Ru1 55.7(2) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
Ru1 C4 C5 C6 -53.2(2) . . . . ?
C3 C4 C5 C8 -179.2(2) . . . . ?
Ru1 C4 C5 C8 125.7(2) . . . . ?
C3 C4 C5 Ru1 55.1(2) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C5 C6 C7 -178.8(2) . . . . ?
Ru1 C5 C6 C7 -52.7(2) . . . . ?
C4 C5 C6 Ru1 52.7(2) . . . . ?
C8 C5 C6 Ru1 -126.1(2) . . . . ?
C5 C6 C7 C2 -3.0(4) . . . . ?
Ru1 C6 C7 C2 -57.9(2) . . . . ?
C5 C6 C7 Ru1 54.9(2) . . . . ?
C3 C2 C7 C6 3.6(4) . . . . ?
C1 C2 C7 C6 -176.0(2) . . . . ?
Ru1 C2 C7 C6 58.4(2) . . . . ?
C3 C2 C7 Ru1 -54.7(2) . . . . ?
C1 C2 C7 Ru1 125.6(2) . . . . ?
C6 C5 C8 C10 14.5(4) . . . . ?
C4 C5 C8 C10 -164.4(3) . . . . ?
Ru1 C5 C8 C10 -77.4(3) . . . . ?
C6 C5 C8 C9 -110.9(3) . . . . ?
C4 C5 C8 C9 70.2(3) . . . . ?
Ru1 C5 C8 C9 157.2(2) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
P1 C11 C12 C13 -178.8(2) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C12 C11 C16 C15 0.6(4) . . . . ?
P1 C11 C16 C15 179.0(2) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
P1 C17 C18 C19 -175.8(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
P1 C17 C22 C21 175.4(2) . . . . ?
C28 C23 C24 C25 0.2(4) . . . . ?
S1 C23 C24 C25 176.5(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C24 C23 C28 C27 -0.8(4) . . . . ?
S1 C23 C28 C27 -177.3(2) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
S1 C29 C30 P1 14.2(3) . . . . ?
C12 C11 P1 C17 126.2(2) . . . . ?
C16 C11 P1 C17 -52.1(2) . . . . ?
C12 C11 P1 C30 -123.8(2) . . . . ?
C16 C11 P1 C30 57.9(2) . . . . ?
C12 C11 P1 Ru1 -2.8(3) . . . . ?
C16 C11 P1 Ru1 178.92(17) . . . . ?
C22 C17 P1 C11 145.9(2) . . . . ?
C18 C17 P1 C11 -39.2(2) . . . . ?
C22 C17 P1 C30 37.7(2) . . . . ?
C18 C17 P1 C30 -147.3(2) . . . . ?
C22 C17 P1 Ru1 -81.7(2) . . . . ?
C18 C17 P1 Ru1 93.2(2) . . . . ?
C29 C30 P1 C11 141.9(2) . . . . ?
C29 C30 P1 C17 -110.7(2) . . . . ?
C29 C30 P1 Ru1 13.0(2) . . . . ?
C28 C23 S1 O1 -21.1(2) . . . . ?
C24 C23 S1 O1 162.4(2) . . . . ?
C28 C23 S1 C29 -135.8(2) . . . . ?
C24 C23 S1 C29 47.7(3) . . . . ?
C28 C23 S1 Ru1 105.4(2) . . . . ?
C24 C23 S1 Ru1 -71.0(2) . . . . ?
C30 C29 S1 O1 88.5(2) . . . . ?
C30 C29 S1 C23 -158.0(2) . . . . ?
C30 C29 S1 Ru1 -36.8(2) . . . . ?
C6 C7 Ru1 C3 -101.55(17) . . . . ?
C2 C7 Ru1 C3 30.83(15) . . . . ?
C6 C7 Ru1 C2 -132.4(2) . . . . ?
C6 C7 Ru1 C4 -64.65(16) . . . . ?
C2 C7 Ru1 C4 67.73(16) . . . . ?
C6 C7 Ru1 S1 113.54(15) . . . . ?
C2 C7 Ru1 S1 -114.08(15) . . . . ?
C2 C7 Ru1 C6 132.4(2) . . . . ?
C6 C7 Ru1 P1 -170.91(12) . . . . ?
C2 C7 Ru1 P1 -38.53(19) . . . . ?
C6 C7 Ru1 C5 -28.29(15) . . . . ?
C2 C7 Ru1 C5 104.09(17) . . . . ?
C6 C7 Ru1 Cl1 28.8(2) . . . . ?
C2 C7 Ru1 Cl1 161.19(12) . . . . ?
C4 C3 Ru1 C7 101.78(17) . . . . ?
C2 C3 Ru1 C7 -30.86(14) . . . . ?
C4 C3 Ru1 C2 132.6(2) . . . . ?
C2 C3 Ru1 C4 -132.6(2) . . . . ?
C4 C3 Ru1 S1 158.56(12) . . . . ?
C2 C3 Ru1 S1 25.92(19) . . . . ?
C4 C3 Ru1 C6 64.92(16) . . . . ?
C2 C3 Ru1 C6 -67.72(15) . . . . ?
C4 C3 Ru1 P1 -120.62(14) . . . . ?
C2 C3 Ru1 P1 106.74(14) . . . . ?
C4 C3 Ru1 C5 29.09(15) . . . . ?
C2 C3 Ru1 C5 -103.55(16) . . . . ?
C4 C3 Ru1 Cl1 -35.92(19) . . . . ?
C2 C3 Ru1 Cl1 -168.56(11) . . . . ?
C3 C2 Ru1 C7 128.9(2) . . . . ?
C1 C2 Ru1 C7 -113.9(3) . . . . ?
C7 C2 Ru1 C3 -128.9(2) . . . . ?
C1 C2 Ru1 C3 117.2(3) . . . . ?
C7 C2 Ru1 C4 -100.28(17) . . . . ?
C3 C2 Ru1 C4 28.67(14) . . . . ?
C1 C2 Ru1 C4 145.9(3) . . . . ?
C7 C2 Ru1 S1 68.93(15) . . . . ?
C3 C2 Ru1 S1 -162.12(13) . . . . ?
C1 C2 Ru1 S1 -44.9(2) . . . . ?
C7 C2 Ru1 C6 -28.76(15) . . . . ?
C3 C2 Ru1 C6 100.19(16) . . . . ?
C1 C2 Ru1 C6 -142.6(3) . . . . ?
C7 C2 Ru1 P1 152.67(14) . . . . ?
C3 C2 Ru1 P1 -78.38(14) . . . . ?
C1 C2 Ru1 P1 38.8(2) . . . . ?
C7 C2 Ru1 C5 -64.15(16) . . . . ?
C3 C2 Ru1 C5 64.79(15) . . . . ?
C1 C2 Ru1 C5 -178.0(3) . . . . ?
C7 C2 Ru1 Cl1 -85.0(4) . . . . ?
C3 C2 Ru1 Cl1 43.9(4) . . . . ?
C1 C2 Ru1 Cl1 161.1(2) . . . . ?
C3 C4 Ru1 C7 -66.05(16) . . . . ?
C5 C4 Ru1 C7 65.50(16) . . . . ?
C5 C4 Ru1 C3 131.6(2) . . . . ?
C3 C4 Ru1 C2 -28.76(15) . . . . ?
C5 C4 Ru1 C2 102.79(17) . . . . ?
C3 C4 Ru1 S1 -73.0(3) . . . . ?
C5 C4 Ru1 S1 58.6(3) . . . . ?
C3 C4 Ru1 C6 -102.65(17) . . . . ?
C5 C4 Ru1 C6 28.91(15) . . . . ?
C3 C4 Ru1 P1 66.47(15) . . . . ?
C5 C4 Ru1 P1 -161.98(13) . . . . ?
C3 C4 Ru1 C5 -131.6(2) . . . . ?
C3 C4 Ru1 Cl1 154.41(14) . . . . ?
C5 C4 Ru1 Cl1 -74.04(15) . . . . ?
O1 S1 Ru1 C7 47.75(11) . . . . ?
C23 S1 Ru1 C7 -75.18(12) . . . . ?
C29 S1 Ru1 C7 170.03(12) . . . . ?
O1 S1 Ru1 C3 -1.94(14) . . . . ?
C23 S1 Ru1 C3 -124.88(14) . . . . ?
C29 S1 Ru1 C3 120.34(14) . . . . ?
O1 S1 Ru1 C2 13.63(11) . . . . ?
C23 S1 Ru1 C2 -109.31(12) . . . . ?
C29 S1 Ru1 C2 135.91(12) . . . . ?
O1 S1 Ru1 C4 54.5(3) . . . . ?
C23 S1 Ru1 C4 -68.4(3) . . . . ?
C29 S1 Ru1 C4 176.8(3) . . . . ?
O1 S1 Ru1 C6 81.75(11) . . . . ?
C23 S1 Ru1 C6 -41.19(12) . . . . ?
C29 S1 Ru1 C6 -155.97(12) . . . . ?
O1 S1 Ru1 P1 -87.44(9) . . . . ?
C23 S1 Ru1 P1 149.63(10) . . . . ?
C29 S1 Ru1 P1 34.84(11) . . . . ?
O1 S1 Ru1 C5 99.29(13) . . . . ?
C23 S1 Ru1 C5 -23.65(14) . . . . ?
C29 S1 Ru1 C5 -138.43(14) . . . . ?
O1 S1 Ru1 Cl1 -171.56(9) . . . . ?
C23 S1 Ru1 Cl1 65.51(10) . . . . ?
C29 S1 Ru1 Cl1 -49.28(11) . . . . ?
C5 C6 Ru1 C7 -132.4(2) . . . . ?
C5 C6 Ru1 C3 -66.17(15) . . . . ?
C7 C6 Ru1 C3 66.25(16) . . . . ?
C5 C6 Ru1 C2 -103.47(17) . . . . ?
C7 C6 Ru1 C2 28.95(15) . . . . ?
C5 C6 Ru1 C4 -29.39(15) . . . . ?
C7 C6 Ru1 C4 103.03(17) . . . . ?
C5 C6 Ru1 S1 158.25(13) . . . . ?
C7 C6 Ru1 S1 -69.34(15) . . . . ?
C5 C6 Ru1 P1 -96.2(4) . . . . ?
C7 C6 Ru1 P1 36.2(5) . . . . ?
C7 C6 Ru1 C5 132.4(2) . . . . ?
C5 C6 Ru1 Cl1 66.24(15) . . . . ?
C7 C6 Ru1 Cl1 -161.34(13) . . . . ?
C11 P1 Ru1 C7 136.69(13) . . . . ?
C17 P1 Ru1 C7 13.42(14) . . . . ?
C30 P1 Ru1 C7 -104.71(13) . . . . ?
C11 P1 Ru1 C3 78.07(12) . . . . ?
C17 P1 Ru1 C3 -45.20(12) . . . . ?
C30 P1 Ru1 C3 -163.32(12) . . . . ?
C11 P1 Ru1 C2 114.15(12) . . . . ?
C17 P1 Ru1 C2 -9.12(12) . . . . ?
C30 P1 Ru1 C2 -127.24(12) . . . . ?
C11 P1 Ru1 C4 44.74(12) . . . . ?
C17 P1 Ru1 C4 -78.52(12) . . . . ?
C30 P1 Ru1 C4 163.35(12) . . . . ?
C11 P1 Ru1 S1 -145.20(10) . . . . ?
C17 P1 Ru1 S1 91.53(10) . . . . ?
C30 P1 Ru1 S1 -26.59(10) . . . . ?
C11 P1 Ru1 C6 107.3(4) . . . . ?
C17 P1 Ru1 C6 -15.9(4) . . . . ?
C30 P1 Ru1 C6 -134.1(4) . . . . ?
C11 P1 Ru1 C5 26.57(15) . . . . ?
C17 P1 Ru1 C5 -96.69(15) . . . . ?
C30 P1 Ru1 C5 145.18(14) . . . . ?
C11 P1 Ru1 Cl1 -55.77(10) . . . . ?
C17 P1 Ru1 Cl1 -179.04(10) . . . . ?
C30 P1 Ru1 Cl1 62.83(10) . . . . ?
C6 C5 Ru1 C7 29.00(15) . . . . ?
C4 C5 Ru1 C7 -102.44(17) . . . . ?
C8 C5 Ru1 C7 146.3(3) . . . . ?
C6 C5 Ru1 C3 102.04(17) . . . . ?
C4 C5 Ru1 C3 -29.41(15) . . . . ?
C8 C5 Ru1 C3 -140.6(3) . . . . ?
C6 C5 Ru1 C2 65.48(16) . . . . ?
C4 C5 Ru1 C2 -65.96(16) . . . . ?
C8 C5 Ru1 C2 -177.2(3) . . . . ?
C6 C5 Ru1 C4 131.4(2) . . . . ?
C8 C5 Ru1 C4 -111.2(3) . . . . ?
C6 C5 Ru1 S1 -30.37(18) . . . . ?
C4 C5 Ru1 S1 -161.81(12) . . . . ?
C8 C5 Ru1 S1 87.0(2) . . . . ?
C4 C5 Ru1 C6 -131.4(2) . . . . ?
C8 C5 Ru1 C6 117.3(3) . . . . ?
C6 C5 Ru1 P1 161.00(12) . . . . ?
C4 C5 Ru1 P1 29.6(2) . . . . ?
C8 C5 Ru1 P1 -81.7(3) . . . . ?
C6 C5 Ru1 Cl1 -118.72(14) . . . . ?
C4 C5 Ru1 Cl1 109.83(15) . . . . ?
C8 C5 Ru1 Cl1 -1.4(2) . . . . ?
C31 Cl2 C31 Cl2 0.0 3_667 . . 3_667 ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.073


data_exp_582
_database_code_depnum_ccdc_archive 'CCDC 911011'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
'C31 H35 Cl F6 O P2 Ru S'
_chemical_formula_weight         768.11
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'
F F 0.0171 0.0103 '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'
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'
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'
_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                   10.0603(2)
_cell_length_b                   12.0758(3)
_cell_length_c                   13.1404(3)
_cell_angle_alpha                83.783(2)
_cell_angle_beta                 80.719(2)
_cell_angle_gamma                87.902(2)
_cell_volume                     1565.92(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    16242
_cell_measurement_theta_min      3.0355
_cell_measurement_theta_max      28.3143
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_min  0.95024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      110
_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  'oxford gemini s'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         2
_diffrn_standards_interval_count 5
_diffrn_standards_interval_time  50
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21224
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6126
_reflns_number_gt                5707
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0195P)^2^+1.1306P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6126
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
O1 O 0.57614(12) 0.61865(10) 0.06417(9) 0.0195(3) Uani 1 1 d . . .
C1 C 0.6833(2) 0.84838(17) 0.10144(15) 0.0304(5) Uani 1 1 d . . .
H1A H 0.7673 0.8075 0.0978 0.046 Uiso 0.50 1 calc PR . .
H1B H 0.7004 0.9263 0.0832 0.046 Uiso 0.50 1 calc PR . .
H1C H 0.6310 0.8225 0.0540 0.046 Uiso 0.50 1 calc PR . .
H1D H 0.6318 0.8967 0.0589 0.046 Uiso 0.50 1 calc PR . .
H1E H 0.6987 0.7780 0.0735 0.046 Uiso 0.50 1 calc PR . .
H1F H 0.7682 0.8817 0.1027 0.046 Uiso 0.50 1 calc PR . .
C2 C 0.60707(18) 0.83089(15) 0.20953(14) 0.0212(4) Uani 1 1 d . . .
C3 C 0.47955(18) 0.88110(14) 0.23784(14) 0.0198(4) Uani 1 1 d . . .
H3 H 0.4377 0.9218 0.1873 0.024 Uiso 1 1 calc R . .
C4 C 0.41377(18) 0.87030(14) 0.34320(13) 0.0180(3) Uani 1 1 d . . .
H4 H 0.3322 0.9077 0.3606 0.022 Uiso 1 1 calc R . .
C5 C 0.46925(17) 0.80496(14) 0.42044(13) 0.0176(3) Uani 1 1 d . . .
C6 C 0.59580(17) 0.74860(15) 0.39055(14) 0.0199(4) Uani 1 1 d . . .
H6 H 0.6328 0.7013 0.4397 0.024 Uiso 1 1 calc R . .
C7 C 0.66360(18) 0.76389(15) 0.28908(14) 0.0216(4) Uani 1 1 d . . .
H7 H 0.7476 0.7297 0.2727 0.026 Uiso 1 1 calc R . .
C8 C 0.40299(18) 0.78969(15) 0.53252(13) 0.0215(4) Uani 1 1 d . . .
H8 H 0.3941 0.7095 0.5529 0.026 Uiso 1 1 calc R . .
C9 C 0.4949(2) 0.8346(2) 0.60044(16) 0.0379(5) Uani 1 1 d . . .
H9A H 0.5825 0.7998 0.5876 0.057 Uiso 1 1 calc R . .
H9B H 0.4571 0.8184 0.6722 0.057 Uiso 1 1 calc R . .
H9C H 0.5027 0.9138 0.5840 0.057 Uiso 1 1 calc R . .
C10 C 0.2630(2) 0.84262(18) 0.55205(15) 0.0294(4) Uani 1 1 d . . .
H10A H 0.2065 0.8126 0.5099 0.044 Uiso 1 1 calc R . .
H10B H 0.2689 0.9218 0.5347 0.044 Uiso 1 1 calc R . .
H10C H 0.2253 0.8269 0.6239 0.044 Uiso 1 1 calc R . .
C11 C 0.10856(17) 0.74146(14) 0.32114(13) 0.0170(3) Uani 1 1 d . . .
C12 C 0.07683(17) 0.85537(15) 0.31718(14) 0.0203(4) Uani 1 1 d . . .
H12 H 0.1223 0.9044 0.2647 0.024 Uiso 1 1 calc R . .
C13 C -0.02239(18) 0.89566(16) 0.39133(14) 0.0240(4) Uani 1 1 d . . .
H13 H -0.0429 0.9715 0.3886 0.029 Uiso 1 1 calc R . .
C14 C -0.09081(19) 0.82243(17) 0.46939(15) 0.0259(4) Uani 1 1 d . . .
H14 H -0.1562 0.8495 0.5195 0.031 Uiso 1 1 calc R . .
C15 C -0.06188(18) 0.70929(17) 0.47279(14) 0.0252(4) Uani 1 1 d . . .
H15 H -0.1092 0.6604 0.5244 0.030 Uiso 1 1 calc R . .
C16 C 0.03786(18) 0.66854(15) 0.39921(14) 0.0215(4) Uani 1 1 d . . .
H16 H 0.0574 0.5925 0.4021 0.026 Uiso 1 1 calc R . .
C17 C 0.22371(17) 0.76863(14) 0.10446(13) 0.0177(3) Uani 1 1 d . . .
C18 C 0.33319(18) 0.79289(14) 0.02660(14) 0.0201(4) Uani 1 1 d . . .
H18 H 0.4204 0.7777 0.0400 0.024 Uiso 1 1 calc R . .
C19 C 0.31247(19) 0.83969(16) -0.07103(14) 0.0248(4) Uani 1 1 d . . .
H19 H 0.3859 0.8555 -0.1228 0.030 Uiso 1 1 calc R . .
C20 C 0.18306(19) 0.86297(16) -0.09175(14) 0.0248(4) Uani 1 1 d . . .
H20 H 0.1697 0.8939 -0.1574 0.030 Uiso 1 1 calc R . .
C21 C 0.07346(19) 0.84002(16) -0.01443(15) 0.0257(4) Uani 1 1 d . . .
H21 H -0.0134 0.8567 -0.0278 0.031 Uiso 1 1 calc R . .
C22 C 0.09351(18) 0.79236(16) 0.08262(14) 0.0222(4) Uani 1 1 d . . .
H22 H 0.0197 0.7759 0.1339 0.027 Uiso 1 1 calc R . .
C23 C 0.68879(17) 0.50455(14) 0.21069(14) 0.0189(4) Uani 1 1 d . . .
C24 C 0.78871(19) 0.47649(16) 0.13139(15) 0.0251(4) Uani 1 1 d . . .
H24 H 0.7795 0.4962 0.0624 0.030 Uiso 1 1 calc R . .
C25 C 0.90249(19) 0.41858(17) 0.15657(16) 0.0282(4) Uani 1 1 d . . .
H25 H 0.9694 0.3978 0.1042 0.034 Uiso 1 1 calc R . .
C26 C 0.91674(18) 0.39170(15) 0.25903(16) 0.0255(4) Uani 1 1 d . . .
H26 H 0.9930 0.3525 0.2754 0.031 Uiso 1 1 calc R . .
C27 C 0.81843(19) 0.42271(16) 0.33748(15) 0.0251(4) Uani 1 1 d . . .
H27 H 0.8300 0.4059 0.4063 0.030 Uiso 1 1 calc R . .
C28 C 0.70231(18) 0.47884(15) 0.31415(14) 0.0225(4) Uani 1 1 d . . .
H28 H 0.6351 0.4988 0.3667 0.027 Uiso 1 1 calc R . .
C29 C 0.43484(18) 0.45683(14) 0.17476(14) 0.0192(4) Uani 1 1 d . . .
H29A H 0.4825 0.4031 0.1317 0.023 Uiso 1 1 calc R . .
H29B H 0.4133 0.4208 0.2449 0.023 Uiso 1 1 calc R . .
C30 C 0.30529(18) 0.49509(14) 0.13417(13) 0.0192(4) Uani 1 1 d . . .
H30A H 0.2643 0.4309 0.1143 0.023 Uiso 1 1 calc R . .
H30B H 0.3281 0.5465 0.0722 0.023 Uiso 1 1 calc R . .
C31 C 0.20155(18) 0.55182(14) 0.21090(13) 0.0190(4) Uani 1 1 d . . .
H31A H 0.1912 0.5070 0.2775 0.023 Uiso 1 1 calc R . .
H31B H 0.1153 0.5550 0.1866 0.023 Uiso 1 1 calc R . .
P1 P 0.24730(4) 0.69275(4) 0.22836(3) 0.01505(9) Uani 1 1 d . . .
S1 S 0.54067(4) 0.57401(3) 0.17378(3) 0.01571(9) Uani 1 1 d . . .
Cl1 Cl 0.36693(4) 0.55047(3) 0.40989(3) 0.01883(9) Uani 1 1 d . . .
Ru1 Ru 0.455758(13) 0.700670(11) 0.285736(10) 0.01373(5) Uani 1 1 d . . .
F1 F 0.22354(12) 0.06338(9) 0.14060(8) 0.0299(3) Uani 1 1 d . . .
F2 F 0.26387(12) 0.08224(9) 0.30273(9) 0.0291(3) Uani 1 1 d . . .
F3 F 0.37336(11) 0.19012(10) 0.16462(9) 0.0321(3) Uani 1 1 d . . .
F4 F 0.21523(11) 0.26705(8) 0.28019(8) 0.0232(2) Uani 1 1 d . . .
F5 F 0.17291(11) 0.24863(9) 0.11830(8) 0.0264(2) Uani 1 1 d . . .
F6 F 0.06439(11) 0.14069(9) 0.25563(9) 0.0281(2) Uani 1 1 d . . .
P2 P 0.21886(4) 0.16533(4) 0.20993(3) 0.01803(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0225(6) 0.0214(6) 0.0137(6) -0.0026(5) -0.0002(5) 0.0014(5)
C1 0.0310(11) 0.0316(11) 0.0262(10) -0.0056(8) 0.0070(8) -0.0124(9)
C2 0.0221(9) 0.0191(9) 0.0225(9) -0.0063(7) 0.0008(7) -0.0078(7)
C3 0.0257(9) 0.0143(8) 0.0205(9) -0.0016(7) -0.0061(7) -0.0031(7)
C4 0.0192(9) 0.0132(8) 0.0227(9) -0.0062(7) -0.0042(7) 0.0006(7)
C5 0.0183(9) 0.0166(8) 0.0200(9) -0.0081(7) -0.0049(7) -0.0018(7)
C6 0.0176(9) 0.0211(9) 0.0238(9) -0.0066(7) -0.0091(7) 0.0000(7)
C7 0.0133(8) 0.0224(9) 0.0302(10) -0.0095(8) -0.0014(7) -0.0028(7)
C8 0.0251(9) 0.0232(9) 0.0173(9) -0.0047(7) -0.0046(7) -0.0011(7)
C9 0.0393(12) 0.0545(14) 0.0239(10) -0.0151(10) -0.0088(9) -0.0055(11)
C10 0.0298(11) 0.0341(11) 0.0228(10) -0.0069(8) 0.0020(8) 0.0027(9)
C11 0.0136(8) 0.0222(9) 0.0162(8) -0.0039(7) -0.0038(7) 0.0005(7)
C12 0.0178(9) 0.0229(9) 0.0202(9) -0.0030(7) -0.0028(7) -0.0001(7)
C13 0.0207(9) 0.0250(10) 0.0268(10) -0.0071(8) -0.0036(8) 0.0054(7)
C14 0.0179(9) 0.0367(11) 0.0225(9) -0.0072(8) 0.0002(7) 0.0046(8)
C15 0.0183(9) 0.0345(11) 0.0207(9) 0.0020(8) 0.0001(7) -0.0019(8)
C16 0.0195(9) 0.0220(9) 0.0226(9) -0.0016(7) -0.0026(7) 0.0007(7)
C17 0.0190(9) 0.0171(8) 0.0178(8) -0.0036(7) -0.0040(7) -0.0004(7)
C18 0.0185(9) 0.0202(9) 0.0216(9) -0.0018(7) -0.0038(7) 0.0012(7)
C19 0.0247(10) 0.0267(10) 0.0210(9) 0.0008(8) -0.0002(8) -0.0002(8)
C20 0.0297(10) 0.0261(10) 0.0191(9) 0.0014(7) -0.0086(8) 0.0003(8)
C21 0.0211(9) 0.0321(11) 0.0261(10) -0.0036(8) -0.0100(8) 0.0004(8)
C22 0.0177(9) 0.0285(10) 0.0207(9) -0.0028(7) -0.0033(7) -0.0016(7)
C23 0.0178(9) 0.0153(8) 0.0237(9) -0.0036(7) -0.0033(7) 0.0017(7)
C24 0.0210(9) 0.0322(11) 0.0238(10) -0.0116(8) -0.0031(8) 0.0025(8)
C25 0.0181(9) 0.0349(11) 0.0334(11) -0.0163(9) -0.0019(8) 0.0046(8)
C26 0.0161(9) 0.0205(9) 0.0403(11) -0.0045(8) -0.0050(8) 0.0024(7)
C27 0.0238(10) 0.0234(10) 0.0271(10) 0.0042(8) -0.0058(8) 0.0014(8)
C28 0.0203(9) 0.0219(9) 0.0231(9) 0.0002(7) 0.0001(7) 0.0036(7)
C29 0.0222(9) 0.0153(8) 0.0205(9) -0.0052(7) -0.0024(7) -0.0002(7)
C30 0.0218(9) 0.0174(9) 0.0195(9) -0.0040(7) -0.0047(7) -0.0022(7)
C31 0.0186(9) 0.0193(9) 0.0192(9) -0.0019(7) -0.0033(7) -0.0026(7)
P1 0.0143(2) 0.0161(2) 0.0148(2) -0.00236(16) -0.00201(16) -0.00009(16)
S1 0.0167(2) 0.0154(2) 0.0150(2) -0.00347(15) -0.00162(16) 0.00179(16)
Cl1 0.0215(2) 0.0185(2) 0.0158(2) -0.00011(16) -0.00180(16) -0.00067(16)
Ru1 0.01365(7) 0.01393(7) 0.01373(7) -0.00277(5) -0.00188(5) 0.00091(5)
F1 0.0427(7) 0.0215(6) 0.0264(6) -0.0076(5) -0.0043(5) -0.0008(5)
F2 0.0380(7) 0.0209(6) 0.0300(6) -0.0001(5) -0.0138(5) 0.0068(5)
F3 0.0178(6) 0.0368(7) 0.0401(7) -0.0079(5) 0.0024(5) -0.0004(5)
F4 0.0277(6) 0.0187(5) 0.0243(5) -0.0053(4) -0.0056(4) 0.0017(4)
F5 0.0336(6) 0.0227(6) 0.0242(6) 0.0023(4) -0.0112(5) -0.0027(5)
F6 0.0198(5) 0.0285(6) 0.0345(6) -0.0002(5) -0.0005(5) -0.0043(4)
P2 0.0173(2) 0.0168(2) 0.0199(2) -0.00202(18) -0.00296(18) 0.00115(17)
_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
O1 S1 1.4740(12) . ?
C1 C2 1.499(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 C3 1.411(3) . ?
C2 C7 1.430(3) . ?
C2 Ru1 2.2661(17) . ?
C3 C4 1.429(2) . ?
C3 Ru1 2.2121(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(2) . ?
C4 Ru1 2.2612(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.439(2) . ?
C5 C8 1.510(2) . ?
C5 Ru1 2.3044(16) . ?
C6 C7 1.393(3) . ?
C6 Ru1 2.2528(17) . ?
C6 H6 0.9300 . ?
C7 Ru1 2.2607(17) . ?
C7 H7 0.9300 . ?
C8 C10 1.520(3) . ?
C8 C9 1.534(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.396(2) . ?
C11 C12 1.398(2) . ?
C11 P1 1.8240(17) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.393(2) . ?
C17 C22 1.399(2) . ?
C17 P1 1.8254(17) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.387(3) . ?
C23 C28 1.389(3) . ?
C23 S1 1.7924(18) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.524(2) . ?
C29 S1 1.7994(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.527(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 P1 1.8267(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
P1 Ru1 2.3486(4) . ?
S1 Ru1 2.2847(4) . ?
Cl1 Ru1 2.3995(4) . ?
F1 P2 1.6039(11) . ?
F2 P2 1.6058(11) . ?
F3 P2 1.5990(11) . ?
F4 P2 1.6106(11) . ?
F5 P2 1.5996(11) . ?
F6 P2 1.5995(11) . ?
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
C2 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C3 C2 C7 117.35(16) . . ?
C3 C2 C1 122.05(17) . . ?
C7 C2 C1 120.58(17) . . ?
C3 C2 Ru1 69.57(10) . . ?
C7 C2 Ru1 71.38(10) . . ?
C1 C2 Ru1 131.28(13) . . ?
C2 C3 C4 120.91(16) . . ?
C2 C3 Ru1 73.73(10) . . ?
C4 C3 Ru1 73.24(10) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
Ru1 C3 H3 125.2 . . ?
C5 C4 C3 121.44(16) . . ?
C5 C4 Ru1 73.93(10) . . ?
C3 C4 Ru1 69.51(9) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
Ru1 C4 H4 129.9 . . ?
C4 C5 C6 117.64(16) . . ?
C4 C5 C8 123.49(16) . . ?
C6 C5 C8 118.87(16) . . ?
C4 C5 Ru1 70.55(9) . . ?
C6 C5 Ru1 69.65(9) . . ?
C8 C5 Ru1 130.49(12) . . ?
C7 C6 C5 120.97(17) . . ?
C7 C6 Ru1 72.33(10) . . ?
C5 C6 Ru1 73.55(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
Ru1 C6 H6 126.5 . . ?
C6 C7 C2 121.51(17) . . ?
C6 C7 Ru1 71.72(10) . . ?
C2 C7 Ru1 71.79(10) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
Ru1 C7 H7 129.9 . . ?
C5 C8 C10 113.82(15) . . ?
C5 C8 C9 109.43(15) . . ?
C10 C8 C9 110.60(16) . . ?
C5 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.20(16) . . ?
C16 C11 P1 121.59(13) . . ?
C12 C11 P1 119.13(13) . . ?
C13 C12 C11 120.32(17) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.92(18) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.17(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.18(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.19(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 118.95(16) . . ?
C18 C17 P1 120.85(13) . . ?
C22 C17 P1 119.84(13) . . ?
C19 C18 C17 120.17(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.39(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.86(17) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.97(17) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.66(17) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 121.45(17) . . ?
C24 C23 S1 117.09(14) . . ?
C28 C23 S1 121.46(14) . . ?
C25 C24 C23 118.94(18) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C26 C25 C24 120.19(18) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.45(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.36(18) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 118.56(17) . . ?
C23 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 S1 110.22(12) . . ?
C30 C29 H29A 109.6 . . ?
S1 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
S1 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 114.82(14) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 P1 113.28(12) . . ?
C30 C31 H31A 108.9 . . ?
P1 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
P1 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C11 P1 C17 104.43(8) . . ?
C11 P1 C31 104.59(8) . . ?
C17 P1 C31 101.60(8) . . ?
C11 P1 Ru1 112.05(6) . . ?
C17 P1 Ru1 119.17(6) . . ?
C31 P1 Ru1 113.46(6) . . ?
O1 S1 C23 106.71(8) . . ?
O1 S1 C29 106.00(8) . . ?
C23 S1 C29 100.60(8) . . ?
O1 S1 Ru1 115.80(5) . . ?
C23 S1 Ru1 111.48(6) . . ?
C29 S1 Ru1 114.87(6) . . ?
C3 Ru1 C6 77.90(7) . . ?
C3 Ru1 C7 65.71(7) . . ?
C6 Ru1 C7 35.95(7) . . ?
C3 Ru1 C4 37.25(6) . . ?
C6 Ru1 C4 64.94(6) . . ?
C7 Ru1 C4 76.63(6) . . ?
C3 Ru1 C2 36.70(7) . . ?
C6 Ru1 C2 66.06(7) . . ?
C7 Ru1 C2 36.83(7) . . ?
C4 Ru1 C2 66.15(6) . . ?
C3 Ru1 S1 120.09(5) . . ?
C6 Ru1 S1 115.72(5) . . ?
C7 Ru1 S1 91.75(5) . . ?
C4 Ru1 S1 157.25(5) . . ?
C2 Ru1 S1 92.78(5) . . ?
C3 Ru1 C5 66.03(6) . . ?
C6 Ru1 C5 36.80(6) . . ?
C7 Ru1 C5 65.34(6) . . ?
C4 Ru1 C5 35.52(6) . . ?
C2 Ru1 C5 78.18(6) . . ?
S1 Ru1 C5 152.37(5) . . ?
C3 Ru1 P1 94.32(5) . . ?
C6 Ru1 P1 155.03(5) . . ?
C7 Ru1 P1 157.05(5) . . ?
C4 Ru1 P1 94.47(5) . . ?
C2 Ru1 P1 120.21(5) . . ?
S1 Ru1 P1 88.802(16) . . ?
C5 Ru1 P1 118.39(4) . . ?
C3 Ru1 Cl1 150.45(5) . . ?
C6 Ru1 Cl1 91.81(5) . . ?
C7 Ru1 Cl1 119.55(5) . . ?
C4 Ru1 Cl1 113.36(5) . . ?
C2 Ru1 Cl1 156.31(5) . . ?
S1 Ru1 Cl1 89.376(15) . . ?
C5 Ru1 Cl1 89.09(4) . . ?
P1 Ru1 Cl1 83.397(15) . . ?
F3 P2 F6 179.80(7) . . ?
F3 P2 F5 90.22(6) . . ?
F6 P2 F5 89.89(6) . . ?
F3 P2 F1 90.12(6) . . ?
F6 P2 F1 90.05(6) . . ?
F5 P2 F1 90.46(6) . . ?
F3 P2 F2 90.18(6) . . ?
F6 P2 F2 89.71(6) . . ?
F5 P2 F2 179.43(7) . . ?
F1 P2 F2 89.94(6) . . ?
F3 P2 F4 89.64(6) . . ?
F6 P2 F4 90.19(6) . . ?
F5 P2 F4 90.05(6) . . ?
F1 P2 F4 179.43(7) . . ?
F2 P2 F4 89.54(6) . . ?
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
C7 C2 C3 C4 3.5(2) . . . . ?
C1 C2 C3 C4 -174.97(16) . . . . ?
Ru1 C2 C3 C4 58.35(14) . . . . ?
C7 C2 C3 Ru1 -54.81(14) . . . . ?
C1 C2 C3 Ru1 126.68(17) . . . . ?
C2 C3 C4 C5 -3.7(3) . . . . ?
Ru1 C3 C4 C5 54.91(15) . . . . ?
C2 C3 C4 Ru1 -58.58(14) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
Ru1 C4 C5 C6 53.05(14) . . . . ?
C3 C4 C5 C8 -179.21(16) . . . . ?
Ru1 C4 C5 C8 -126.31(16) . . . . ?
C3 C4 C5 Ru1 -52.91(14) . . . . ?
C4 C5 C6 C7 3.4(2) . . . . ?
C8 C5 C6 C7 -177.21(16) . . . . ?
Ru1 C5 C6 C7 56.89(15) . . . . ?
C4 C5 C6 Ru1 -53.48(14) . . . . ?
C8 C5 C6 Ru1 125.90(15) . . . . ?
C5 C6 C7 C2 -3.5(3) . . . . ?
Ru1 C6 C7 C2 53.94(15) . . . . ?
C5 C6 C7 Ru1 -57.47(14) . . . . ?
C3 C2 C7 C6 0.0(2) . . . . ?
C1 C2 C7 C6 178.54(16) . . . . ?
Ru1 C2 C7 C6 -53.91(15) . . . . ?
C3 C2 C7 Ru1 53.91(14) . . . . ?
C1 C2 C7 Ru1 -127.55(16) . . . . ?
C4 C5 C8 C10 5.9(2) . . . . ?
C6 C5 C8 C10 -173.49(16) . . . . ?
Ru1 C5 C8 C10 -86.44(19) . . . . ?
C4 C5 C8 C9 -118.45(19) . . . . ?
C6 C5 C8 C9 62.2(2) . . . . ?
Ru1 C5 C8 C9 149.26(15) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
P1 C11 C12 C13 -175.63(14) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
P1 C11 C16 C15 175.95(14) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
P1 C17 C18 C19 172.92(14) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C17 1.1(3) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
P1 C17 C22 C21 -173.66(14) . . . . ?
C28 C23 C24 C25 1.9(3) . . . . ?
S1 C23 C24 C25 -177.36(15) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 1.7(3) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
S1 C23 C28 C27 178.58(14) . . . . ?
C26 C27 C28 C23 -1.1(3) . . . . ?
S1 C29 C30 C31 -76.53(16) . . . . ?
C29 C30 C31 P1 73.84(17) . . . . ?
C16 C11 P1 C17 139.03(15) . . . . ?
C12 C11 P1 C17 -44.27(15) . . . . ?
C16 C11 P1 C31 32.69(16) . . . . ?
C12 C11 P1 C31 -150.62(14) . . . . ?
C16 C11 P1 Ru1 -90.64(15) . . . . ?
C12 C11 P1 Ru1 86.06(14) . . . . ?
C18 C17 P1 C11 151.60(14) . . . . ?
C22 C17 P1 C11 -35.40(16) . . . . ?
C18 C17 P1 C31 -99.83(15) . . . . ?
C22 C17 P1 C31 73.16(16) . . . . ?
C18 C17 P1 Ru1 25.62(17) . . . . ?
C22 C17 P1 Ru1 -161.38(12) . . . . ?
C30 C31 P1 C11 179.51(12) . . . . ?
C30 C31 P1 C17 71.07(14) . . . . ?
C30 C31 P1 Ru1 -58.09(13) . . . . ?
C24 C23 S1 O1 -17.97(16) . . . . ?
C28 C23 S1 O1 162.72(14) . . . . ?
C24 C23 S1 C29 92.46(15) . . . . ?
C28 C23 S1 C29 -86.85(16) . . . . ?
C24 C23 S1 Ru1 -145.31(13) . . . . ?
C28 C23 S1 Ru1 35.39(16) . . . . ?
C30 C29 S1 O1 -63.15(13) . . . . ?
C30 C29 S1 C23 -174.13(12) . . . . ?
C30 C29 S1 Ru1 66.05(13) . . . . ?
C2 C3 Ru1 C6 66.00(11) . . . . ?
C4 C3 Ru1 C6 -64.29(10) . . . . ?
C2 C3 Ru1 C7 30.25(10) . . . . ?
C4 C3 Ru1 C7 -100.04(11) . . . . ?
C2 C3 Ru1 C4 130.29(15) . . . . ?
C4 C3 Ru1 C2 -130.29(15) . . . . ?
C2 C3 Ru1 S1 -46.88(11) . . . . ?
C4 C3 Ru1 S1 -177.17(8) . . . . ?
C2 C3 Ru1 C5 102.78(11) . . . . ?
C4 C3 Ru1 C5 -27.51(10) . . . . ?
C2 C3 Ru1 P1 -138.00(10) . . . . ?
C4 C3 Ru1 P1 91.71(10) . . . . ?
C2 C3 Ru1 Cl1 137.77(10) . . . . ?
C4 C3 Ru1 Cl1 7.48(16) . . . . ?
C7 C6 Ru1 C3 -65.09(11) . . . . ?
C5 C6 Ru1 C3 65.98(11) . . . . ?
C5 C6 Ru1 C7 131.08(16) . . . . ?
C7 C6 Ru1 C4 -102.11(12) . . . . ?
C5 C6 Ru1 C4 28.97(10) . . . . ?
C7 C6 Ru1 C2 -28.42(11) . . . . ?
C5 C6 Ru1 C2 102.66(11) . . . . ?
C7 C6 Ru1 S1 52.67(11) . . . . ?
C5 C6 Ru1 S1 -176.25(8) . . . . ?
C7 C6 Ru1 C5 -131.08(16) . . . . ?
C7 C6 Ru1 P1 -138.97(11) . . . . ?
C5 C6 Ru1 P1 -7.89(18) . . . . ?
C7 C6 Ru1 Cl1 142.85(10) . . . . ?
C5 C6 Ru1 Cl1 -86.07(10) . . . . ?
C6 C7 Ru1 C3 103.34(12) . . . . ?
C2 C7 Ru1 C3 -30.15(10) . . . . ?
C2 C7 Ru1 C6 -133.49(16) . . . . ?
C6 C7 Ru1 C4 65.56(11) . . . . ?
C2 C7 Ru1 C4 -67.93(11) . . . . ?
C6 C7 Ru1 C2 133.49(16) . . . . ?
C6 C7 Ru1 S1 -134.21(10) . . . . ?
C2 C7 Ru1 S1 92.30(10) . . . . ?
C6 C7 Ru1 C5 29.79(10) . . . . ?
C2 C7 Ru1 C5 -103.69(11) . . . . ?
C6 C7 Ru1 P1 134.72(12) . . . . ?
C2 C7 Ru1 P1 1.23(19) . . . . ?
C6 C7 Ru1 Cl1 -43.93(12) . . . . ?
C2 C7 Ru1 Cl1 -177.42(8) . . . . ?
C5 C4 Ru1 C3 -133.40(15) . . . . ?
C5 C4 Ru1 C6 -29.95(10) . . . . ?
C3 C4 Ru1 C6 103.45(11) . . . . ?
C5 C4 Ru1 C7 -66.11(11) . . . . ?
C3 C4 Ru1 C7 67.29(11) . . . . ?
C5 C4 Ru1 C2 -103.51(11) . . . . ?
C3 C4 Ru1 C2 29.89(10) . . . . ?
C5 C4 Ru1 S1 -127.06(12) . . . . ?
C3 C4 Ru1 S1 6.34(18) . . . . ?
C3 C4 Ru1 C5 133.40(15) . . . . ?
C5 C4 Ru1 P1 135.33(10) . . . . ?
C3 C4 Ru1 P1 -91.26(10) . . . . ?
C5 C4 Ru1 Cl1 50.60(11) . . . . ?
C3 C4 Ru1 Cl1 -175.99(9) . . . . ?
C7 C2 Ru1 C3 130.01(15) . . . . ?
C1 C2 Ru1 C3 -115.3(2) . . . . ?
C3 C2 Ru1 C6 -102.23(11) . . . . ?
C7 C2 Ru1 C6 27.78(10) . . . . ?
C1 C2 Ru1 C6 142.5(2) . . . . ?
C3 C2 Ru1 C7 -130.01(15) . . . . ?
C1 C2 Ru1 C7 114.7(2) . . . . ?
C3 C2 Ru1 C4 -30.32(10) . . . . ?
C7 C2 Ru1 C4 99.69(11) . . . . ?
C1 C2 Ru1 C4 -145.6(2) . . . . ?
C3 C2 Ru1 S1 140.78(10) . . . . ?
C7 C2 Ru1 S1 -89.21(10) . . . . ?
C1 C2 Ru1 S1 25.53(18) . . . . ?
C3 C2 Ru1 C5 -65.57(11) . . . . ?
C7 C2 Ru1 C5 64.44(10) . . . . ?
C1 C2 Ru1 C5 179.2(2) . . . . ?
C3 C2 Ru1 P1 50.55(11) . . . . ?
C7 C2 Ru1 P1 -179.45(8) . . . . ?
C1 C2 Ru1 P1 -64.70(19) . . . . ?
C3 C2 Ru1 Cl1 -124.42(12) . . . . ?
C7 C2 Ru1 Cl1 5.59(18) . . . . ?
C1 C2 Ru1 Cl1 120.33(17) . . . . ?
O1 S1 Ru1 C3 -15.90(8) . . . . ?
C23 S1 Ru1 C3 106.33(8) . . . . ?
C29 S1 Ru1 C3 -140.07(8) . . . . ?
O1 S1 Ru1 C6 -106.49(8) . . . . ?
C23 S1 Ru1 C6 15.75(8) . . . . ?
C29 S1 Ru1 C6 129.35(8) . . . . ?
O1 S1 Ru1 C7 -78.65(8) . . . . ?
C23 S1 Ru1 C7 43.59(8) . . . . ?
C29 S1 Ru1 C7 157.19(8) . . . . ?
O1 S1 Ru1 C4 -20.34(14) . . . . ?
C23 S1 Ru1 C4 101.90(13) . . . . ?
C29 S1 Ru1 C4 -144.50(13) . . . . ?
O1 S1 Ru1 C2 -41.80(8) . . . . ?
C23 S1 Ru1 C2 80.44(8) . . . . ?
C29 S1 Ru1 C2 -165.96(8) . . . . ?
O1 S1 Ru1 C5 -111.34(11) . . . . ?
C23 S1 Ru1 C5 10.90(12) . . . . ?
C29 S1 Ru1 C5 124.50(11) . . . . ?
O1 S1 Ru1 P1 78.40(6) . . . . ?
C23 S1 Ru1 P1 -159.37(6) . . . . ?
C29 S1 Ru1 P1 -45.77(7) . . . . ?
O1 S1 Ru1 Cl1 161.81(6) . . . . ?
C23 S1 Ru1 Cl1 -75.96(6) . . . . ?
C29 S1 Ru1 Cl1 37.64(7) . . . . ?
C4 C5 Ru1 C3 28.77(10) . . . . ?
C6 C5 Ru1 C3 -102.20(11) . . . . ?
C8 C5 Ru1 C3 146.67(18) . . . . ?
C4 C5 Ru1 C6 130.97(15) . . . . ?
C8 C5 Ru1 C6 -111.1(2) . . . . ?
C4 C5 Ru1 C7 101.83(11) . . . . ?
C6 C5 Ru1 C7 -29.14(10) . . . . ?
C8 C5 Ru1 C7 -140.27(18) . . . . ?
C6 C5 Ru1 C4 -130.97(15) . . . . ?
C8 C5 Ru1 C4 117.9(2) . . . . ?
C4 C5 Ru1 C2 65.31(11) . . . . ?
C6 C5 Ru1 C2 -65.66(11) . . . . ?
C8 C5 Ru1 C2 -176.79(17) . . . . ?
C4 C5 Ru1 S1 138.27(10) . . . . ?
C6 C5 Ru1 S1 7.31(16) . . . . ?
C8 C5 Ru1 S1 -103.82(16) . . . . ?
C4 C5 Ru1 P1 -52.81(11) . . . . ?
C6 C5 Ru1 P1 176.22(9) . . . . ?
C8 C5 Ru1 P1 65.10(17) . . . . ?
C4 C5 Ru1 Cl1 -134.80(10) . . . . ?
C6 C5 Ru1 Cl1 94.23(10) . . . . ?
C8 C5 Ru1 Cl1 -16.90(16) . . . . ?
C11 P1 Ru1 C3 -80.36(8) . . . . ?
C17 P1 Ru1 C3 41.91(8) . . . . ?
C31 P1 Ru1 C3 161.47(8) . . . . ?
C11 P1 Ru1 C6 -9.97(13) . . . . ?
C17 P1 Ru1 C6 112.30(13) . . . . ?
C31 P1 Ru1 C6 -128.15(13) . . . . ?
C11 P1 Ru1 C7 -108.78(13) . . . . ?
C17 P1 Ru1 C7 13.49(14) . . . . ?
C31 P1 Ru1 C7 133.05(13) . . . . ?
C11 P1 Ru1 C4 -43.00(8) . . . . ?
C17 P1 Ru1 C4 79.28(8) . . . . ?
C31 P1 Ru1 C4 -161.17(8) . . . . ?
C11 P1 Ru1 C2 -107.93(8) . . . . ?
C17 P1 Ru1 C2 14.35(8) . . . . ?
C31 P1 Ru1 C2 133.90(8) . . . . ?
C11 P1 Ru1 S1 159.55(6) . . . . ?
C17 P1 Ru1 S1 -78.18(7) . . . . ?
C31 P1 Ru1 S1 41.38(6) . . . . ?
C11 P1 Ru1 C5 -15.34(8) . . . . ?
C17 P1 Ru1 C5 106.94(8) . . . . ?
C31 P1 Ru1 C5 -133.51(8) . . . . ?
C11 P1 Ru1 Cl1 70.04(6) . . . . ?
C17 P1 Ru1 Cl1 -167.69(7) . . . . ?
C31 P1 Ru1 Cl1 -48.13(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.052
#END========================================================================
#==================