# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2045

data_[RuCl2(dpppth)2] 

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'C47 H37 Cl11 P2 Ru S2'
_chemical_formula_weight          1218.85

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'
 '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            Orthorhombic
_symmetry_space_group_name_H-M    P2(1)2(1)2(1)

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                    11.1896(8)
_cell_length_b                    19.063(1)
_cell_length_c                    23.732(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      5062.0(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     213(2)
_cell_measurement_reflns_used     'reflections from 60 data frames'
_cell_measurement_theta_min       1.47
_cell_measurement_theta_max       28.29

_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.1
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.599
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2448
_exptl_absorpt_coefficient_mu     1.070
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.743312
_exptl_absorpt_correction_T_max   0.928076
_exptl_absorpt_process_details    'Blessing,R., Acta Cryst. (1995) A5133-38.'

_exptl_special_details
;
Data collection is performed with three batch runs at phi = 0.00 deg
(606 frames), at phi = 90.00 deg (435 frames), and at phi = 180 deg (230
frames)
A fourth batch run is collected at phi = 0.00 deg (50 frames) to monitor
crystal
and diffractometer stability. Frame width = 0.30 deg in omega. Data is
merged,
corrected for decay (if any), and treated with multi-scan absorption
corrections
(if required). All symmetry-equivalent reflections are merged for
centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric
data.
;

_diffrn_ambient_temperature       213(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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          '50 standard frames at start and end'
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         <1
_diffrn_reflns_number             39777
_diffrn_reflns_av_R_equivalents   0.0770
_diffrn_reflns_av_sigmaI/netI     0.0832
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          1.72
_diffrn_reflns_theta_max          28.78
_reflns_number_total              12164
_reflns_number_gt                 8639
_reflns_threshold_expression      2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_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^)+(0.0600P)^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     mixed
_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    0.00(3)
_refine_ls_number_reflns          12164
_refine_ls_number_parameters      568
_refine_ls_number_restraints      60
_refine_ls_R_factor_all           0.0748
_refine_ls_R_factor_gt            0.0486
_refine_ls_wR_factor_ref          0.1225
_refine_ls_wR_factor_gt           0.1151
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.043
_refine_ls_shift/su_max           0.016
_refine_ls_shift/su_mean          0.005

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
Ru Ru 0.28750(3) 0.79527(2) 0.810900(16) 0.02551(9) Uani 1 1 d . . .
P1 P 0.31228(10) 0.68937(6) 0.85755(5) 0.0256(3) Uani 1 1 d . . .
P2 P 0.08154(10) 0.79916(8) 0.79430(5) 0.0288(3) Uani 1 1 d . . .
S1 S 0.50005(10) 0.81575(7) 0.81277(6) 0.0368(3) Uani 1 1 d . . .
S2 S 0.28558(16) 0.74441(8) 0.72400(6) 0.0504(4) Uani 1 1 d . . .
Cl1 Cl 0.29513(12) 0.91408(6) 0.76978(6) 0.0388(3) Uani 1 1 d . . .
Cl2 Cl 0.29523(12) 0.85155(6) 0.90167(5) 0.0340(3) Uani 1 1 d . . .
C1 C 0.5675(5) 0.8267(3) 0.7474(2) 0.0427(14) Uani 1 1 d . . .
H1A H 0.5482 0.8625 0.7217 0.051 Uiso 1 1 calc R . .
C2 C 0.6509(5) 0.7772(3) 0.7384(2) 0.0461(15) Uani 1 1 d . . .
H2A H 0.7002 0.7759 0.7064 0.055 Uiso 1 1 calc R . .
C3 C 0.6565(5) 0.7271(3) 0.7826(2) 0.0394(13) Uani 1 1 d . . .
H3A H 0.7102 0.6891 0.7825 0.047 Uiso 1 1 calc R . .
C4 C 0.5780(4) 0.7386(3) 0.8248(2) 0.0337(12) Uani 1 1 d . . .
C5 C 0.5630(4) 0.7016(3) 0.8782(2) 0.0321(10) Uani 1 1 d . . .
C6 C 0.6664(4) 0.6856(3) 0.9092(2) 0.0397(13) Uani 1 1 d . . .
H6A H 0.7416 0.6979 0.8945 0.048 Uiso 1 1 calc R . .
C7 C 0.6601(5) 0.6525(3) 0.9606(2) 0.0425(14) Uani 1 1 d . . .
H7A H 0.7305 0.6415 0.9804 0.051 Uiso 1 1 calc R . .
C8 C 0.5503(5) 0.6354(3) 0.9831(2) 0.0392(13) Uani 1 1 d . . .
H8A H 0.5453 0.6132 1.0183 0.047 Uiso 1 1 calc R . .
C9 C 0.4485(5) 0.6509(3) 0.9537(2) 0.0352(12) Uani 1 1 d . . .
H9A H 0.3741 0.6404 0.9700 0.042 Uiso 1 1 calc R . .
C10 C 0.4510(4) 0.6820(2) 0.9001(2) 0.0273(10) Uani 1 1 d . . .
C11 C 0.1820(5) 0.5889(3) 0.9182(2) 0.0397(13) Uani 1 1 d . . .
H11A H 0.2231 0.5557 0.8963 0.048 Uiso 1 1 calc R . .
C12 C 0.1033(6) 0.5662(3) 0.9609(3) 0.0518(16) Uani 1 1 d . . .
H12A H 0.0930 0.5179 0.9675 0.062 Uiso 1 1 calc R . .
C13 C 0.0413(6) 0.6142(3) 0.9929(2) 0.0490(16) Uani 1 1 d . . .
H13A H -0.0130 0.5993 1.0207 0.059 Uiso 1 1 calc R . .
C14 C 0.0607(5) 0.6852(3) 0.9832(2) 0.0424(14) Uani 1 1 d . . .
H14A H 0.0193 0.7187 1.0047 0.051 Uiso 1 1 calc R . .
C15 C 0.1414(4) 0.7072(3) 0.9419(2) 0.0347(11) Uani 1 1 d . . .
H15A H 0.1562 0.7554 0.9369 0.042 Uiso 1 1 calc R . .
C16 C 0.1992(4) 0.6592(2) 0.90854(19) 0.0267(10) Uani 1 1 d . . .
C17 C 0.4350(5) 0.5790(3) 0.8008(2) 0.0422(14) Uani 1 1 d . . .
H17A H 0.5033 0.5916 0.8215 0.051 Uiso 1 1 calc R . .
C18 C 0.4426(6) 0.5259(3) 0.7599(3) 0.0540(16) Uani 1 1 d . . .
H18A H 0.5160 0.5036 0.7529 0.065 Uiso 1 1 calc R . .
C19 C 0.3443(6) 0.5071(3) 0.7309(3) 0.0490(15) Uani 1 1 d . . .
H19A H 0.3502 0.4710 0.7040 0.059 Uiso 1 1 calc R . .
C20 C 0.2362(5) 0.5389(3) 0.7392(2) 0.0419(13) Uani 1 1 d . . .
H20A H 0.1686 0.5252 0.7184 0.050 Uiso 1 1 calc R . .
C21 C 0.2291(5) 0.5921(2) 0.7794(2) 0.0327(11) Uani 1 1 d . . .
H21A H 0.1555 0.6146 0.7855 0.039 Uiso 1 1 calc R . .
C22 C 0.3285(4) 0.6127(2) 0.8106(2) 0.0289(10) Uani 1 1 d . . .
C23 C 0.3927(6) 0.7028(4) 0.6881(3) 0.0600(17) Uani 1 1 d . . .
H23A H 0.4487 0.6707 0.7025 0.072 Uiso 1 1 calc R . .
C24 C 0.3825(12) 0.7250(8) 0.6338(4) 0.157(6) Uani 1 1 d . . .
H24A H 0.4332 0.7092 0.6049 0.188 Uiso 1 1 calc R . .
C25 C 0.2877(11) 0.7744(7) 0.6245(3) 0.145(5) Uani 1 1 d . . .
H25A H 0.2747 0.7968 0.5897 0.174 Uiso 1 1 calc R . .
C26 C 0.2190(7) 0.7855(4) 0.6703(2) 0.066(2) Uani 1 1 d . . .
C27 C 0.1165(6) 0.8325(3) 0.6758(2) 0.0514(16) Uani 1 1 d . . .
C28 C 0.0850(8) 0.8688(5) 0.6283(3) 0.080(3) Uani 1 1 d . . .
H28A H 0.1300 0.8625 0.5952 0.095 Uiso 1 1 calc R . .
C29 C -0.0138(9) 0.9156(5) 0.6277(3) 0.098(3) Uani 1 1 d . . .
H29A H -0.0304 0.9434 0.5959 0.117 Uiso 1 1 calc R . .
C30 C -0.0812(9) 0.9188(5) 0.6730(3) 0.091(3) Uani 1 1 d . . .
H30A H -0.1531 0.9442 0.6717 0.109 Uiso 1 1 calc R . .
C31 C -0.0491(6) 0.8858(4) 0.7222(3) 0.063(2) Uani 1 1 d . . .
H31A H -0.0951 0.8931 0.7548 0.076 Uiso 1 1 calc R . .
C32 C 0.0500(5) 0.8420(3) 0.7247(2) 0.0372(12) Uani 1 1 d . . .
C33 C -0.1228(5) 0.8355(3) 0.8595(3) 0.0431(14) Uani 1 1 d . . .
H33A H -0.1551 0.7919 0.8492 0.052 Uiso 1 1 calc R . .
C34 C -0.1899(5) 0.8814(3) 0.8915(3) 0.0531(16) Uani 1 1 d . . .
H34A H -0.2668 0.8684 0.9035 0.064 Uiso 1 1 calc R . .
C35 C -0.1448(6) 0.9456(4) 0.9058(3) 0.0550(17) Uani 1 1 d . . .
H35A H -0.1916 0.9771 0.9268 0.066 Uiso 1 1 calc R . .
C36 C -0.0302(5) 0.9644(3) 0.8895(2) 0.0435(14) Uani 1 1 d . . .
H36A H 0.0014 1.0081 0.9002 0.052 Uiso 1 1 calc R . .
C37 C 0.0367(4) 0.9190(3) 0.8577(2) 0.0346(12) Uani 1 1 d . . .
H37A H 0.1137 0.9323 0.8460 0.042 Uiso 1 1 calc R . .
C38 C -0.0077(4) 0.8533(3) 0.8424(2) 0.0313(11) Uani 1 1 d . . .
C39 C -0.0359(4) 0.6768(3) 0.8330(3) 0.0377(13) Uani 1 1 d . . .
H39A H -0.0231 0.6950 0.8693 0.045 Uiso 1 1 calc R . .
C40 C -0.0881(5) 0.6114(3) 0.8268(3) 0.0490(16) Uani 1 1 d . . .
H40A H -0.1123 0.5862 0.8589 0.059 Uiso 1 1 calc R . .
C41 C -0.1044(5) 0.5832(4) 0.7742(4) 0.063(2) Uani 1 1 d . . .
H41A H -0.1363 0.5378 0.7701 0.076 Uiso 1 1 calc R . .
C42 C -0.0736(5) 0.6221(4) 0.7273(3) 0.0569(17) Uani 1 1 d . . .
H42A H -0.0860 0.6030 0.6912 0.068 Uiso 1 1 calc R . .
C43 C -0.0240(5) 0.6895(3) 0.7323(3) 0.0427(14) Uani 1 1 d . . .
H43A H -0.0058 0.7163 0.7002 0.051 Uiso 1 1 calc R . .
C44 C -0.0024(4) 0.7160(3) 0.7865(2) 0.0341(12) Uani 1 1 d . . .
Cl3 Cl 0.4717(2) 0.52969(17) 0.59243(11) 0.1082(9) Uani 1 1 d DU . .
Cl4 Cl 0.7004(3) 0.53251(14) 0.53940(13) 0.1237(10) Uani 1 1 d DU . .
Cl5 Cl 0.6633(2) 0.59393(13) 0.64964(12) 0.1030(8) Uani 1 1 d DU . .
C45 C 0.6230(7) 0.5284(4) 0.6040(3) 0.074(2) Uani 1 1 d DU . .
H45A H 0.6429 0.4830 0.6220 0.089 Uiso 1 1 calc R . .
Cl6 Cl 0.9979(16) 0.5714(9) 0.4828(5) 0.588(11) Uani 1 1 d DU . .
Cl7 Cl 0.8767(8) 0.5396(5) 0.3803(4) 0.372(5) Uani 1 1 d DU . .
Cl8 Cl 1.1178(9) 0.5809(4) 0.3904(4) 0.332(4) Uani 1 1 d DU . .
C46 C 1.0076(16) 0.5387(9) 0.4203(7) 0.238(6) Uani 1 1 d DU . .
H46A H 1.0326 0.4891 0.4243 0.286 Uiso 1 1 calc R . .
Cl9 Cl 0.694(2) 0.7482(11) 0.5483(10) 0.90(2) Uani 1 1 d DU . .
Cl10 Cl 0.945(2) 0.7069(9) 0.5743(6) 0.736(14) Uani 1 1 d DU . .
Cl11 Cl 0.859(2) 0.8316(7) 0.5065(5) 0.732(10) Uani 1 1 d DU . .
C47 C 0.838(2) 0.7497(16) 0.5284(18) 0.74(2) Uani 1 1 d DU . .
H47A H 0.8394 0.7214 0.4935 0.891 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
Ru 0.02272(16) 0.02227(17) 0.03154(18) 0.00139(17) 0.00218(16) -0.00005(16)
P1 0.0228(6) 0.0231(6) 0.0309(6) -0.0006(5) 0.0023(4) 0.0009(4)
P2 0.0247(6) 0.0260(7) 0.0355(6) -0.0019(6) -0.0014(4) 0.0028(5)
S1 0.0270(6) 0.0354(7) 0.0481(7) 0.0081(7) 0.0049(6) -0.0016(5)
S2 0.0562(9) 0.0587(10) 0.0362(7) -0.0091(7) -0.0041(7) 0.0275(8)
Cl1 0.0389(7) 0.0278(6) 0.0498(7) 0.0085(5) 0.0024(6) -0.0031(6)
Cl2 0.0365(6) 0.0299(6) 0.0357(6) -0.0034(5) 0.0007(6) -0.0057(5)
C1 0.037(3) 0.045(3) 0.046(3) 0.016(3) 0.009(3) -0.006(3)
C2 0.031(3) 0.068(4) 0.039(3) 0.010(3) 0.007(2) -0.003(3)
C3 0.032(3) 0.044(3) 0.042(3) 0.006(3) 0.006(2) 0.005(2)
C4 0.022(2) 0.035(3) 0.045(3) -0.002(2) -0.005(2) 0.001(2)
C5 0.027(2) 0.033(3) 0.037(3) -0.001(3) -0.0012(18) 0.003(2)
C6 0.027(2) 0.047(3) 0.045(3) 0.003(3) -0.006(2) 0.003(2)
C7 0.035(3) 0.050(4) 0.043(3) 0.005(3) -0.008(2) 0.008(2)
C8 0.049(3) 0.045(4) 0.024(3) 0.007(2) -0.006(2) 0.001(3)
C9 0.036(3) 0.029(3) 0.040(3) -0.001(2) -0.001(2) -0.002(2)
C10 0.026(2) 0.024(3) 0.033(3) -0.004(2) -0.0007(19) -0.0002(18)
C11 0.054(3) 0.029(3) 0.036(3) -0.002(2) 0.016(2) -0.003(2)
C12 0.075(4) 0.025(3) 0.056(4) 0.002(3) 0.024(3) -0.009(3)
C13 0.056(4) 0.048(4) 0.043(3) -0.003(3) 0.021(3) -0.020(3)
C14 0.046(3) 0.030(3) 0.051(3) -0.007(3) 0.016(3) -0.004(2)
C15 0.037(3) 0.028(3) 0.039(3) -0.009(3) 0.004(2) -0.001(2)
C16 0.023(2) 0.026(2) 0.031(2) -0.0010(19) 0.003(2) 0.0011(19)
C17 0.033(3) 0.038(3) 0.055(4) -0.008(3) -0.001(2) 0.005(2)
C18 0.050(4) 0.042(4) 0.070(4) -0.019(3) 0.012(3) 0.017(3)
C19 0.061(4) 0.039(4) 0.048(4) -0.014(3) 0.009(3) 0.003(3)
C20 0.050(3) 0.031(3) 0.045(3) -0.008(2) -0.003(3) -0.001(2)
C21 0.038(3) 0.022(2) 0.038(3) -0.004(2) 0.001(2) 0.003(2)
C22 0.028(2) 0.029(2) 0.030(2) 0.001(2) 0.000(2) 0.0039(18)
C23 0.062(4) 0.072(5) 0.045(3) -0.001(4) 0.011(3) 0.033(3)
C24 0.181(11) 0.242(15) 0.047(5) -0.007(7) -0.015(6) 0.150(11)
C25 0.170(10) 0.225(13) 0.041(4) 0.001(6) 0.002(6) 0.127(10)
C26 0.074(4) 0.091(5) 0.034(3) 0.006(3) 0.000(3) 0.042(4)
C27 0.064(4) 0.049(4) 0.041(3) 0.007(3) -0.001(3) 0.020(3)
C28 0.102(6) 0.092(6) 0.045(4) 0.016(4) 0.003(4) 0.034(5)
C29 0.149(9) 0.111(8) 0.033(4) 0.007(4) -0.016(5) 0.070(7)
C30 0.124(8) 0.085(6) 0.064(5) -0.002(4) -0.028(5) 0.057(6)
C31 0.065(4) 0.055(4) 0.069(5) -0.012(4) -0.017(4) 0.036(3)
C32 0.037(3) 0.040(3) 0.035(3) 0.004(2) -0.007(2) 0.008(2)
C33 0.029(3) 0.036(3) 0.065(4) 0.000(3) -0.001(3) 0.003(2)
C34 0.033(3) 0.054(4) 0.072(4) -0.006(3) 0.013(3) 0.011(3)
C35 0.049(4) 0.061(5) 0.055(4) -0.007(3) 0.007(3) 0.026(3)
C36 0.054(3) 0.034(3) 0.042(3) -0.009(3) -0.003(3) 0.009(3)
C37 0.027(2) 0.034(3) 0.043(3) 0.000(2) 0.002(2) 0.002(2)
C38 0.026(2) 0.037(3) 0.031(3) 0.001(2) 0.000(2) 0.007(2)
C39 0.022(2) 0.036(3) 0.055(3) -0.004(3) -0.002(2) 0.002(2)
C40 0.033(3) 0.032(3) 0.081(5) 0.010(3) -0.002(3) -0.002(2)
C41 0.038(3) 0.037(4) 0.116(6) -0.009(4) -0.013(4) -0.008(3)
C42 0.044(4) 0.047(4) 0.079(5) -0.017(4) -0.016(3) 0.004(3)
C43 0.037(3) 0.039(4) 0.053(3) -0.011(3) -0.008(2) 0.001(2)
C44 0.020(2) 0.028(3) 0.054(3) -0.002(2) -0.003(2) 0.0004(19)
Cl3 0.0712(13) 0.154(3) 0.0992(17) -0.0492(17) -0.0150(12) -0.0024(15)
Cl4 0.144(2) 0.0805(16) 0.147(2) 0.0114(16) 0.070(2) 0.0031(17)
Cl5 0.0937(16) 0.0863(16) 0.129(2) -0.0213(15) -0.0373(14) -0.0130(13)
C45 0.068(4) 0.062(5) 0.092(5) -0.006(4) 0.013(4) -0.001(4)
Cl6 0.86(3) 0.65(3) 0.257(9) -0.068(13) 0.063(10) 0.03(2)
Cl7 0.287(7) 0.431(12) 0.399(11) 0.018(10) 0.007(7) 0.196(8)
Cl8 0.397(10) 0.244(8) 0.356(9) 0.092(7) 0.008(7) -0.007(7)
C46 0.363(17) 0.116(13) 0.234(14) 0.045(12) 0.013(13) 0.039(15)
Cl9 1.19(4) 0.52(2) 0.99(4) 0.10(3) 0.72(3) 0.07(3)
Cl10 1.33(4) 0.483(18) 0.392(16) -0.025(14) -0.11(2) -0.39(2)
Cl11 1.37(3) 0.525(15) 0.297(11) 0.045(12) -0.154(17) -0.521
C47 0.96(4) 0.59(3) 0.68(5) 0.26(4) 0.24(4) -0.25(4)

_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
Ru S2 2.2790(15) . ?
Ru P1 2.3191(12) . ?
Ru P2 2.3392(12) . ?
Ru Cl2 2.4080(12) . ?
Ru S1 2.4106(12) . ?
Ru Cl1 2.4676(12) . ?
P1 C16 1.843(5) . ?
P1 C22 1.846(5) . ?
P1 C10 1.857(5) . ?
P2 C38 1.834(5) . ?
P2 C44 1.852(5) . ?
P2 C32 1.876(5) . ?
S1 C4 1.734(5) . ?
S1 C1 1.738(5) . ?
S2 C23 1.671(6) . ?
S2 C26 1.671(6) . ?
C1 C2 1.343(8) . ?
C2 C3 1.420(8) . ?
C3 C4 1.349(7) . ?
C4 C5 1.461(7) . ?
C5 C6 1.405(7) . ?
C5 C10 1.407(6) . ?
C6 C7 1.376(8) . ?
C7 C8 1.379(8) . ?
C8 C9 1.367(7) . ?
C9 C10 1.403(7) . ?
C11 C16 1.373(7) . ?
C11 C12 1.410(7) . ?
C12 C13 1.378(9) . ?
C13 C14 1.390(8) . ?
C14 C15 1.398(7) . ?
C15 C16 1.372(7) . ?
C17 C22 1.374(7) . ?
C17 C18 1.405(8) . ?
C18 C19 1.347(9) . ?
C19 C20 1.368(8) . ?
C20 C21 1.395(7) . ?
C21 C22 1.393(7) . ?
C23 C24 1.361(11) . ?
C24 C25 1.436(12) . ?
C25 C26 1.348(10) . ?
C26 C27 1.462(8) . ?
C27 C28 1.367(9) . ?
C27 C32 1.391(8) . ?
C28 C29 1.421(11) . ?
C29 C30 1.316(11) . ?
C30 C31 1.372(10) . ?
C31 C32 1.390(8) . ?
C33 C34 1.380(8) . ?
C33 C38 1.393(7) . ?
C34 C35 1.368(9) . ?
C35 C36 1.386(9) . ?
C36 C37 1.372(7) . ?
C37 C38 1.395(7) . ?
C39 C44 1.383(8) . ?
C39 C40 1.385(8) . ?
C40 C41 1.372(10) . ?
C41 C42 1.383(10) . ?
C42 C43 1.405(9) . ?
C43 C44 1.402(8) . ?
Cl3 C45 1.715(8) . ?
Cl4 C45 1.762(8) . ?
Cl5 C45 1.715(8) . ?
Cl6 C46 1.612(15) . ?
Cl7 C46 1.745(16) . ?
Cl8 C46 1.636(16) . ?
Cl9 C47 1.676(19) . ?
Cl10 C47 1.812(19) . ?
Cl11 C47 1.663(19) . ?

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
S2 Ru P1 93.60(5) . . ?
S2 Ru P2 81.48(5) . . ?
P1 Ru P2 103.05(5) . . ?
S2 Ru Cl2 178.00(6) . . ?
P1 Ru Cl2 87.51(4) . . ?
P2 Ru Cl2 99.90(5) . . ?
S2 Ru S1 95.44(6) . . ?
P1 Ru S1 90.81(4) . . ?
P2 Ru S1 165.93(5) . . ?
Cl2 Ru S1 82.88(5) . . ?
S2 Ru Cl1 91.89(5) . . ?
P1 Ru Cl1 169.62(5) . . ?
P2 Ru Cl1 86.47(5) . . ?
Cl2 Ru Cl1 86.77(4) . . ?
S1 Ru Cl1 79.89(5) . . ?
C16 P1 C22 102.5(2) . . ?
C16 P1 C10 101.1(2) . . ?
C22 P1 C10 100.7(2) . . ?
C16 P1 Ru 120.20(15) . . ?
C22 P1 Ru 114.36(16) . . ?
C10 P1 Ru 115.18(16) . . ?
C38 P2 C44 105.5(2) . . ?
C38 P2 C32 101.6(2) . . ?
C44 P2 C32 100.9(2) . . ?
C38 P2 Ru 116.70(16) . . ?
C44 P2 Ru 119.31(16) . . ?
C32 P2 Ru 110.33(18) . . ?
C4 S1 C1 91.7(3) . . ?
C4 S1 Ru 111.23(17) . . ?
C1 S1 Ru 115.6(2) . . ?
C23 S2 C26 98.8(3) . . ?
C23 S2 Ru 131.0(3) . . ?
C26 S2 Ru 119.7(2) . . ?
C2 C1 S1 111.0(4) . . ?
C1 C2 C3 112.8(5) . . ?
C4 C3 C2 114.1(5) . . ?
C3 C4 C5 129.8(5) . . ?
C3 C4 S1 110.1(4) . . ?
C5 C4 S1 119.6(4) . . ?
C6 C5 C10 118.9(5) . . ?
C6 C5 C4 117.7(4) . . ?
C10 C5 C4 123.4(4) . . ?
C7 C6 C5 121.4(5) . . ?
C6 C7 C8 119.8(5) . . ?
C9 C8 C7 119.6(5) . . ?
C8 C9 C10 122.5(5) . . ?
C9 C10 C5 117.7(4) . . ?
C9 C10 P1 120.5(4) . . ?
C5 C10 P1 121.6(4) . . ?
C16 C11 C12 120.5(5) . . ?
C13 C12 C11 120.4(5) . . ?
C12 C13 C14 118.5(5) . . ?
C13 C14 C15 120.6(5) . . ?
C16 C15 C14 120.6(5) . . ?
C15 C16 C11 119.2(5) . . ?
C15 C16 P1 119.6(4) . . ?
C11 C16 P1 120.7(4) . . ?
C22 C17 C18 120.4(5) . . ?
C19 C18 C17 119.8(5) . . ?
C18 C19 C20 122.0(5) . . ?
C19 C20 C21 118.2(5) . . ?
C22 C21 C20 121.5(5) . . ?
C17 C22 C21 118.1(5) . . ?
C17 C22 P1 123.9(4) . . ?
C21 C22 P1 117.8(3) . . ?
C24 C23 S2 106.0(6) . . ?
C23 C24 C25 114.3(8) . . ?
C26 C25 C24 113.6(8) . . ?
C25 C26 C27 128.0(6) . . ?
C25 C26 S2 106.7(6) . . ?
C27 C26 S2 124.7(4) . . ?
C28 C27 C32 118.9(6) . . ?
C28 C27 C26 116.1(6) . . ?
C32 C27 C26 125.0(5) . . ?
C27 C28 C29 121.8(7) . . ?
C30 C29 C28 117.7(7) . . ?
C29 C30 C31 121.6(8) . . ?
C30 C31 C32 121.4(7) . . ?
C31 C32 C27 117.9(5) . . ?
C31 C32 P2 116.8(5) . . ?
C27 C32 P2 125.3(4) . . ?
C34 C33 C38 120.7(6) . . ?
C35 C34 C33 120.2(6) . . ?
C34 C35 C36 120.2(6) . . ?
C37 C36 C35 119.7(6) . . ?
C36 C37 C38 121.1(5) . . ?
C33 C38 C37 118.1(5) . . ?
C33 C38 P2 123.2(4) . . ?
C37 C38 P2 118.3(4) . . ?
C44 C39 C40 121.1(6) . . ?
C41 C40 C39 120.3(6) . . ?
C40 C41 C42 119.3(6) . . ?
C41 C42 C43 121.4(6) . . ?
C44 C43 C42 118.4(6) . . ?
C39 C44 C43 119.4(5) . . ?
C39 C44 P2 121.3(4) . . ?
C43 C44 P2 119.1(4) . . ?
Cl5 C45 Cl3 110.5(4) . . ?
Cl5 C45 Cl4 112.8(4) . . ?
Cl3 C45 Cl4 110.2(5) . . ?
Cl6 C46 Cl8 105.1(12) . . ?
Cl6 C46 Cl7 116.1(13) . . ?
Cl8 C46 Cl7 113.1(11) . . ?
Cl11 C47 Cl9 104.1(17) . . ?
Cl11 C47 Cl10 121(2) . . ?
Cl9 C47 Cl10 117(2) . . ?

_diffrn_measured_fraction_theta_max    0.944
_diffrn_reflns_theta_full              28.78
_diffrn_measured_fraction_theta_full   0.944
_refine_diff_density_max    0.893
_refine_diff_density_min   -0.748
_refine_diff_density_rms    0.101

#----------------------------------------------------------------------------

#===END


data_[RuCl2(dppterth)2(CO)]  

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'C50 H35 Cl5 O P2 Ru S6'
_chemical_formula_weight          1184.40

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                    17.069(7)
_cell_length_b                    12.857(7)
_cell_length_c                    24.092(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  105.325(9)
_cell_angle_gamma                 90.00
_cell_volume                      5099(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     238(2)
_cell_measurement_reflns_used     'reflections from 60 data frames'
_cell_measurement_theta_min       1.47
_cell_measurement_theta_max       28.29

_exptl_crystal_description        block
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.543
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2392
_exptl_absorpt_coefficient_mu     0.916
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.538896
_exptl_absorpt_correction_T_max   0.928076
_exptl_absorpt_process_details    'Blessing,R., Acta Cryst. (1995) A51 33-38.'

_exptl_special_details
;
Data collection is performed with three batch runs at phi = 0.00 deg
(606 frames), at phi = 90.00 deg (435 frames), and at phi = 180 deg (230
frames)
A fourth batch run is collected at phi = 0.00 deg (50 frames) to monitor
crystal
and diffractometer stability. Frame width = 0.30 deg in omega. Data is
merged,
corrected for decay (if any), and treated with multi-scan absorption
corrections
(if required). All symmetry-equivalent reflections are merged for
centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric
data.
;

_diffrn_ambient_temperature       238(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   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          '50 standard frames at start and end'
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         <1
_diffrn_reflns_number             15072
_diffrn_reflns_av_R_equivalents   0.1875
_diffrn_reflns_av_sigmaI/netI     0.2717
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.81
_diffrn_reflns_theta_max          20.81
_reflns_number_total              4244
_reflns_number_gt                 2354
_reflns_threshold_expression      2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_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. Atoms S3 89/11, S4 83/17,
 S6 68/32 are located disordered between rotameric positions.
;

_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^)+(0.0700P)^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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4244
_refine_ls_number_parameters      532
_refine_ls_number_restraints      543
_refine_ls_R_factor_all           0.1242
_refine_ls_R_factor_gt            0.0621
_refine_ls_wR_factor_ref          0.1584
_refine_ls_wR_factor_gt           0.1369
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.018
_refine_ls_shift/su_mean          0.005

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
Ru Ru 0.27895(7) 0.80289(8) 0.05687(4) 0.0325(4) Uani 1 1 d U . .
Cl1 Cl 0.4166(2) 0.8453(3) 0.11417(13) 0.0453(10) Uani 1 1 d U . .
Cl2 Cl 0.2077(2) 0.8849(2) 0.11786(13) 0.0423(10) Uani 1 1 d U . .
O1 O 0.1192(6) 0.7327(7) -0.0130(4) 0.065(3) Uani 1 1 d U . .
P1 P 0.2941(2) 0.6538(3) 0.11639(14) 0.0379(10) Uani 1 1 d U . .
P2 P 0.2700(2) 0.9662(3) 0.00727(14) 0.0372(10) Uani 1 1 d U B .
S1 S 0.3459(2) 0.7214(3) -0.00438(14) 0.0463(11) Uani 1 1 d U . .
S2 S 0.4883(2) 0.4799(3) 0.07846(16) 0.0519(11) Uani 1 1 d U . .
S3 S 0.6008(4) 0.4519(4) 0.2577(2) 0.121(3) Uani 0.888(11) 1 d PU A 1
S3' S 0.595(5) 0.337(5) 0.186(3) 0.121(3) Uani 0.11 1 d PU A 2
S4 S 0.4516(4) 1.1049(6) 0.2457(2) 0.106(3) Uani 0.832(11) 1 d PU B 1
S4' S 0.401(3) 1.284(4) 0.2366(15) 0.106(3) Uani 0.17 1 d PU B 2
S5 S 0.3799(2) 1.2527(3) 0.08668(16) 0.0559(12) Uani 1 1 d U B .
S6 S 0.4136(4) 1.2245(5) -0.0500(3) 0.073(2) Uani 0.679(10) 1 d PU B 1
S6' S 0.2425(16) 1.254(2) -0.0665(9) 0.073(2) Uani 0.32 1 d PU B 2
C1 C 0.1808(9) 0.7607(10) 0.0133(6) 0.043(3) Uani 1 1 d U . .
C2 C 0.2902(8) 0.6995(12) -0.0732(5) 0.058(4) Uani 1 1 d U . .
H2A H 0.2640 0.7516 -0.0989 0.070 Uiso 1 1 calc R . .
C3 C 0.2888(9) 0.5970(12) -0.0861(6) 0.065(4) Uani 1 1 d U . .
H3A H 0.2631 0.5693 -0.1225 0.079 Uiso 1 1 calc R . .
C4 C 0.3318(8) 0.5343(11) -0.0371(6) 0.058(4) Uani 1 1 d U . .
H4A H 0.3381 0.4618 -0.0389 0.070 Uiso 1 1 calc R . .
C5 C 0.3611(8) 0.5894(10) 0.0101(5) 0.041(3) Uani 1 1 d U . .
C6 C 0.4034(8) 0.5563(10) 0.0656(6) 0.043(3) Uani 1 1 d U . .
C7 C 0.3847(8) 0.5793(9) 0.1169(5) 0.043(3) Uani 1 1 d U . .
C8 C 0.4397(8) 0.5348(10) 0.1650(6) 0.048(4) Uani 1 1 d U . .
H8A H 0.4369 0.5448 0.2031 0.057 Uiso 1 1 calc R . .
C9 C 0.4966(9) 0.4766(11) 0.1507(6) 0.050(4) Uani 1 1 d U A .
C10 C 0.5600(8) 0.4136(11) 0.1874(6) 0.058(4) Uani 1 1 d U . .
C11 C 0.5908(16) 0.3116(17) 0.1727(11) 0.121(3) Uani 1 1 d U A .
H11A H 0.5760 0.2750 0.1377 0.146 Uiso 1 1 calc R . .
C12 C 0.6509(9) 0.2825(13) 0.2273(8) 0.099(6) Uani 1 1 d U . .
H12A H 0.6821 0.2216 0.2302 0.118 Uiso 1 1 calc R A .
C13 C 0.6585(12) 0.3451(13) 0.2710(9) 0.138(8) Uani 1 1 d U A .
H13A H 0.6938 0.3312 0.3074 0.166 Uiso 1 1 calc R C 1
C14 C 0.2846(6) 0.5870(6) 0.2246(4) 0.076(4) Uani 1 1 d GU . .
H14A H 0.2649 0.5246 0.2057 0.092 Uiso 1 1 calc R . .
C15 C 0.2944(6) 0.5962(8) 0.2836(4) 0.087(5) Uani 1 1 d GU . .
H15A H 0.2813 0.5400 0.3045 0.104 Uiso 1 1 calc R . .
C16 C 0.3235(6) 0.6884(9) 0.3116(3) 0.096(6) Uani 1 1 d GU . .
H16A H 0.3302 0.6946 0.3515 0.116 Uiso 1 1 calc R . .
C17 C 0.3429(6) 0.7714(7) 0.2807(4) 0.082(5) Uani 1 1 d GU . .
H17A H 0.3626 0.8338 0.2997 0.098 Uiso 1 1 calc R . .
C18 C 0.3330(6) 0.7622(6) 0.2218(4) 0.060(4) Uani 1 1 d GU . .
H18A H 0.3461 0.8184 0.2009 0.072 Uiso 1 1 calc R . .
C19 C 0.3039(5) 0.6700(7) 0.1937(3) 0.051(4) Uani 1 1 d GU . .
C20 C 0.1337(7) 0.5938(6) 0.0971(4) 0.067(4) Uani 1 1 d GU . .
H20A H 0.1257 0.6608 0.1103 0.081 Uiso 1 1 calc R . .
C21 C 0.0684(5) 0.5257(9) 0.0801(4) 0.083(5) Uani 1 1 d GU . .
H21A H 0.0163 0.5467 0.0817 0.099 Uiso 1 1 calc R . .
C22 C 0.0803(6) 0.4267(8) 0.0606(4) 0.080(5) Uani 1 1 d GU . .
H22A H 0.0362 0.3806 0.0491 0.096 Uiso 1 1 calc R . .
C23 C 0.1573(7) 0.3956(6) 0.0583(4) 0.079(5) Uani 1 1 d GU . .
H23A H 0.1653 0.3286 0.0451 0.095 Uiso 1 1 calc R . .
C24 C 0.2226(5) 0.4637(7) 0.0753(4) 0.059(4) Uani 1 1 d GU . .
H24A H 0.2747 0.4427 0.0737 0.071 Uiso 1 1 calc R . .
C25 C 0.2107(5) 0.5628(7) 0.0948(4) 0.044(3) Uani 1 1 d GU . .
C26 C 0.4633(13) 1.1883(18) 0.2995(7) 0.122(6) Uani 1 1 d U . .
H26A H 0.4936 1.1744 0.3374 0.147 Uiso 1 1 calc R B 1
C27 C 0.4257(13) 1.2756(17) 0.2831(8) 0.120(6) Uani 1 1 d U B .
H27A H 0.4274 1.3281 0.3106 0.143 Uiso 1 1 calc R . .
C28 C 0.3793(14) 1.295(2) 0.2214(8) 0.106(3) Uani 1 1 d U . .
H28A H 0.3487 1.3519 0.2030 0.127 Uiso 1 1 calc R B .
C29 C 0.4001(9) 1.1879(14) 0.1990(6) 0.073(4) Uani 1 1 d U B .
C30 C 0.3677(7) 1.1650(10) 0.1366(5) 0.042(3) Uani 1 1 d U . .
C31 C 0.3370(7) 1.0754(10) 0.1127(5) 0.041(3) Uani 1 1 d U B .
H31A H 0.3283 1.0175 0.1342 0.050 Uiso 1 1 calc R . .
C32 C 0.3181(7) 1.0755(9) 0.0500(5) 0.038(3) Uani 1 1 d U . .
C33 C 0.3357(8) 1.1691(10) 0.0298(5) 0.044(3) Uani 1 1 d U B .
C34 C 0.3353(9) 1.2106(10) -0.0263(5) 0.050(3) Uani 1 1 d U . .
C35 C 0.2593(18) 1.254(2) -0.0766(10) 0.073(2) Uani 1 1 d U B .
H35A H 0.2044 1.2532 -0.0761 0.088 Uiso 1 1 calc R . .
C36 C 0.2885(11) 1.2929(12) -0.1189(6) 0.078(5) Uani 1 1 d U . .
H36A H 0.2567 1.3260 -0.1520 0.093 Uiso 1 1 calc R B .
C37 C 0.3708(11) 1.2775(11) -0.1075(6) 0.073(4) Uani 1 1 d U B .
H37A H 0.3999 1.2984 -0.1337 0.088 Uiso 1 1 calc R D 1
C38 C 0.1374(6) 1.0935(7) 0.0024(4) 0.074(4) Uani 1 1 d GU B .
H38A H 0.1719 1.1289 0.0336 0.088 Uiso 1 1 calc R . .
C39 C 0.0572(7) 1.1251(7) -0.0188(5) 0.089(5) Uani 1 1 d GU . .
H39A H 0.0374 1.1819 -0.0020 0.106 Uiso 1 1 calc R . .
C40 C 0.0062(4) 1.0728(9) -0.0649(5) 0.092(6) Uani 1 1 d GU . .
H40A H -0.0480 1.0942 -0.0793 0.110 Uiso 1 1 calc R . .
C41 C 0.0355(6) 0.9889(9) -0.0898(4) 0.086(5) Uani 1 1 d GU . .
H41A H 0.0011 0.9535 -0.1210 0.104 Uiso 1 1 calc R . .
C42 C 0.1158(7) 0.9573(7) -0.0686(4) 0.065(4) Uani 1 1 d GU B .
H42A H 0.1356 0.9006 -0.0854 0.078 Uiso 1 1 calc R . .
C43 C 0.1667(4) 1.0096(8) -0.0225(4) 0.050(3) Uani 1 1 d GU . .
C44 C 0.2803(4) 0.9857(7) -0.1087(3) 0.051(4) Uani 1 1 d GU B .
H44A H 0.2246 1.0020 -0.1194 0.061 Uiso 1 1 calc R . .
C45 C 0.3233(5) 0.9813(7) -0.1502(2) 0.056(4) Uani 1 1 d GU . .
H45A H 0.2968 0.9947 -0.1890 0.067 Uiso 1 1 calc R . .
C46 C 0.4056(5) 0.9572(7) -0.1344(3) 0.061(4) Uani 1 1 d GU . .
H46A H 0.4348 0.9542 -0.1624 0.073 Uiso 1 1 calc R . .
C47 C 0.4449(4) 0.9374(6) -0.0770(4) 0.042(3) Uani 1 1 d GU . .
H47A H 0.5005 0.9211 -0.0663 0.051 Uiso 1 1 calc R . .
C48 C 0.4018(5) 0.9417(6) -0.0355(2) 0.032(3) Uani 1 1 d GU B .
H48A H 0.4283 0.9284 0.0033 0.039 Uiso 1 1 calc R . .
C49 C 0.3195(5) 0.9659(6) -0.0513(3) 0.033(3) Uani 1 1 d GU . .
C50 C 0.9439(12) 0.3308(19) 0.2265(9) 0.140(6) Uani 1 1 d U . .
H50A H 0.9943 0.3483 0.2563 0.168 Uiso 1 1 calc R . .
Cl3 Cl 0.9248(8) 0.2005(8) 0.2182(5) 0.361(7) Uani 1 1 d U . .
Cl4 Cl 0.8651(6) 0.3780(11) 0.2376(4) 0.347(7) Uani 1 1 d U . .
Cl5 Cl 0.9473(5) 0.3583(9) 0.1577(4) 0.277(5) 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
Ru 0.0275(9) 0.0383(6) 0.0359(6) 0.0015(5) 0.0157(5) 0.0000(6)
Cl1 0.032(3) 0.058(2) 0.049(2) 0.0005(16) 0.0166(17) -0.0006(18)
Cl2 0.032(3) 0.053(2) 0.051(2) -0.0017(17) 0.0270(18) 0.0024(18)
O1 0.040(7) 0.083(8) 0.067(7) 0.007(6) 0.008(5) -0.016(6)
P1 0.032(3) 0.045(2) 0.042(2) 0.0067(16) 0.0186(18) 0.0035(18)
P2 0.032(3) 0.042(2) 0.041(2) 0.0029(16) 0.0173(18) 0.0031(18)
S1 0.060(3) 0.043(2) 0.045(2) 0.0014(16) 0.0308(19) -0.0019(19)
S2 0.037(3) 0.047(2) 0.080(3) 0.003(2) 0.029(2) 0.007(2)
S3 0.120(5) 0.086(4) 0.115(4) -0.024(3) -0.046(3) 0.040(3)
S3' 0.120(5) 0.086(4) 0.115(4) -0.024(3) -0.046(3) 0.040(3)
S4 0.112(6) 0.151(6) 0.054(4) 0.003(3) 0.020(3) 0.007(4)
S4' 0.112(6) 0.151(6) 0.054(4) 0.003(3) 0.020(3) 0.007(4)
S5 0.064(3) 0.045(2) 0.064(2) -0.0024(18) 0.025(2) -0.007(2)
S6 0.077(6) 0.085(4) 0.068(4) 0.010(3) 0.037(3) -0.010(3)
S6' 0.077(6) 0.085(4) 0.068(4) 0.010(3) 0.037(3) -0.010(3)
C1 0.044(7) 0.041(8) 0.045(7) 0.004(5) 0.015(6) -0.012(6)
C2 0.073(11) 0.070(8) 0.037(6) 0.000(6) 0.023(6) 0.011(9)
C3 0.079(12) 0.075(9) 0.042(7) -0.013(6) 0.018(7) -0.006(9)
C4 0.078(12) 0.049(7) 0.056(7) -0.014(6) 0.032(7) 0.001(8)
C5 0.044(9) 0.037(6) 0.050(6) -0.005(5) 0.026(6) -0.004(6)
C6 0.032(9) 0.046(8) 0.059(6) 0.004(6) 0.025(6) -0.003(6)
C7 0.040(7) 0.037(8) 0.058(7) 0.008(6) 0.024(6) 0.006(5)
C8 0.027(10) 0.057(10) 0.056(7) -0.004(7) 0.006(6) 0.004(6)
C9 0.031(11) 0.051(9) 0.073(6) 0.008(7) 0.022(6) 0.001(6)
C10 0.036(10) 0.053(8) 0.079(7) 0.006(6) 0.008(7) 0.002(6)
C11 0.120(5) 0.086(4) 0.115(4) -0.024(3) -0.046(3) 0.040(3)
C12 0.062(12) 0.081(11) 0.127(12) -0.004(8) -0.022(9) 0.028(9)
C13 0.134(15) 0.074(12) 0.136(12) -0.018(9) -0.088(12) 0.038(10)
C14 0.081(12) 0.094(10) 0.067(7) 0.040(7) 0.042(9) 0.017(9)
C15 0.066(12) 0.150(13) 0.064(8) 0.040(9) 0.050(10) 0.017(11)
C16 0.072(13) 0.165(15) 0.062(9) 0.023(8) 0.035(9) 0.024(12)
C17 0.073(12) 0.136(12) 0.040(7) -0.005(7) 0.023(8) 0.018(10)
C18 0.050(11) 0.093(9) 0.043(6) -0.004(6) 0.023(7) 0.009(8)
C19 0.059(11) 0.058(9) 0.043(6) 0.018(4) 0.025(6) 0.022(7)
C20 0.036(8) 0.065(9) 0.113(12) 0.002(8) 0.042(10) -0.010(6)
C21 0.053(9) 0.081(10) 0.131(13) -0.001(10) 0.054(10) -0.026(8)
C22 0.070(11) 0.080(10) 0.112(12) -0.002(9) 0.059(11) -0.038(9)
C23 0.069(12) 0.065(10) 0.116(12) -0.002(9) 0.047(11) -0.026(8)
C24 0.048(10) 0.048(8) 0.090(10) 0.006(7) 0.030(8) -0.006(6)
C25 0.040(7) 0.044(6) 0.059(8) 0.017(6) 0.034(7) 0.000(6)
C26 0.139(17) 0.194(16) 0.042(7) 0.006(8) 0.039(9) 0.007(13)
C27 0.155(17) 0.159(13) 0.046(8) -0.021(9) 0.029(9) -0.027(12)
C28 0.112(6) 0.151(6) 0.054(4) 0.003(3) 0.020(3) 0.007(4)
C29 0.063(11) 0.121(10) 0.048(5) -0.004(5) 0.039(6) -0.015(8)
C30 0.015(9) 0.058(8) 0.060(5) 0.001(5) 0.019(6) -0.012(7)
C31 0.026(9) 0.047(7) 0.054(6) 0.010(5) 0.016(7) 0.001(7)
C32 0.029(9) 0.035(6) 0.056(6) 0.003(5) 0.024(6) 0.012(6)
C33 0.032(9) 0.044(7) 0.060(6) 0.004(5) 0.022(6) 0.006(6)
C34 0.048(9) 0.049(8) 0.055(6) -0.001(5) 0.019(6) -0.007(7)
C35 0.077(6) 0.085(4) 0.068(4) 0.010(3) 0.037(3) -0.010(3)
C36 0.101(10) 0.081(11) 0.046(8) 0.012(7) 0.012(8) -0.035(10)
C37 0.103(10) 0.066(11) 0.066(8) -0.009(7) 0.050(8) -0.031(10)
C38 0.036(10) 0.085(11) 0.110(11) 0.013(8) 0.039(8) 0.016(8)
C39 0.044(12) 0.092(12) 0.144(15) 0.042(9) 0.050(9) 0.032(9)
C40 0.023(11) 0.134(16) 0.128(15) 0.065(10) 0.039(8) 0.024(9)
C41 0.031(10) 0.148(15) 0.089(11) 0.040(9) 0.031(8) 0.000(9)
C42 0.036(10) 0.104(11) 0.062(10) 0.027(7) 0.024(7) 0.014(8)
C43 0.025(7) 0.071(10) 0.066(9) 0.030(6) 0.032(5) 0.008(6)
C44 0.036(9) 0.072(10) 0.044(6) 0.014(7) 0.009(6) 0.010(8)
C45 0.053(10) 0.083(10) 0.036(7) 0.009(7) 0.017(7) 0.004(9)
C46 0.060(10) 0.077(10) 0.055(7) 0.011(8) 0.032(7) 0.010(9)
C47 0.037(9) 0.039(8) 0.060(7) 0.003(7) 0.028(6) 0.005(7)
C48 0.013(7) 0.043(8) 0.043(7) -0.010(6) 0.011(5) -0.009(6)
C49 0.010(7) 0.057(8) 0.034(5) 0.008(5) 0.009(5) -0.007(7)
C50 0.077(14) 0.221(14) 0.123(11) -0.052(16) 0.031(13) -0.057(14)
Cl3 0.422(16) 0.187(9) 0.358(14) 0.036(8) -0.099(11) -0.086(9)
Cl4 0.210(11) 0.632(18) 0.207(9) -0.150(11) 0.071(7) 0.103(12)
Cl5 0.205(9) 0.451(15) 0.202(8) 0.097(9) 0.101(7) 0.018(9)

_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
Ru C1 1.810(15) . ?
Ru S1 2.340(4) . ?
Ru P1 2.367(4) . ?
Ru Cl2 2.386(3) . ?
Ru P2 2.401(4) . ?
Ru Cl1 2.452(4) . ?
O1 C1 1.133(13) . ?
P1 C25 1.810(8) . ?
P1 C7 1.816(13) . ?
P1 C19 1.839(7) . ?
P2 C43 1.808(8) . ?
P2 C32 1.806(13) . ?
P2 C49 1.827(7) . ?
S1 C2 1.703(13) . ?
S1 C5 1.738(13) . ?
S2 C6 1.709(13) . ?
S2 C9 1.709(13) . ?
S3 C13 1.669(17) . ?
S3 C10 1.723(14) . ?
S4 C29 1.630(17) . ?
S4 C26 1.653(19) . ?
S5 C30 1.702(13) . ?
S5 C33 1.748(13) . ?
S6 C37 1.545(16) . ?
S6 C34 1.595(15) . ?
C2 C3 1.353(17) . ?
C3 C4 1.457(17) . ?
C4 C5 1.321(15) . ?
C5 C6 1.406(15) . ?
C6 C7 1.388(15) . ?
C7 C8 1.406(15) . ?
C8 C9 1.342(16) . ?
C9 C10 1.450(17) . ?
C10 C11 1.49(3) . ?
C11 C12 1.49(3) . ?
C12 C13 1.31(2) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C26 C27 1.30(2) . ?
C27 C28 1.51(3) . ?
C28 C29 1.55(3) . ?
C29 C30 1.486(17) . ?
C30 C31 1.332(15) . ?
C31 C32 1.457(15) . ?
C32 C33 1.362(15) . ?
C33 C34 1.452(16) . ?
C34 C35 1.62(3) . ?
C35 C36 1.34(2) . ?
C36 C37 1.372(18) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C50 Cl4 1.56(2) . ?
C50 Cl5 1.71(2) . ?
C50 Cl3 1.71(2) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 Ru S1 91.8(5) . . ?
C1 Ru P1 92.6(4) . . ?
S1 Ru P1 91.48(12) . . ?
C1 Ru Cl2 86.9(5) . . ?
S1 Ru Cl2 178.68(13) . . ?
P1 Ru Cl2 88.66(12) . . ?
C1 Ru P2 92.7(4) . . ?
S1 Ru P2 93.16(12) . . ?
P1 Ru P2 172.89(13) . . ?
Cl2 Ru P2 86.82(12) . . ?
C1 Ru Cl1 175.0(4) . . ?
S1 Ru Cl1 84.23(13) . . ?
P1 Ru Cl1 84.49(12) . . ?
Cl2 Ru Cl1 97.09(12) . . ?
P2 Ru Cl1 90.61(12) . . ?
C25 P1 C7 105.3(5) . . ?
C25 P1 C19 102.6(4) . . ?
C7 P1 C19 101.8(5) . . ?
C25 P1 Ru 113.4(3) . . ?
C7 P1 Ru 112.8(4) . . ?
C19 P1 Ru 119.2(3) . . ?
C43 P2 C32 103.6(5) . . ?
C43 P2 C49 107.2(4) . . ?
C32 P2 C49 102.1(5) . . ?
C43 P2 Ru 113.2(3) . . ?
C32 P2 Ru 115.9(4) . . ?
C49 P2 Ru 113.7(3) . . ?
C2 S1 C5 92.9(7) . . ?
C2 S1 Ru 116.6(5) . . ?
C5 S1 Ru 112.5(4) . . ?
C6 S2 C9 92.2(7) . . ?
C13 S3 C10 91.1(9) . . ?
C29 S4 C26 92.8(10) . . ?
C30 S5 C33 92.2(6) . . ?
C37 S6 C34 97.3(9) . . ?
O1 C1 Ru 178.4(13) . . ?
C3 C2 S1 110.8(11) . . ?
C2 C3 C4 112.3(13) . . ?
C5 C4 C3 113.3(13) . . ?
C4 C5 C6 129.6(13) . . ?
C4 C5 S1 110.4(11) . . ?
C6 C5 S1 119.9(10) . . ?
C7 C6 C5 126.9(12) . . ?
C7 C6 S2 110.1(10) . . ?
C5 C6 S2 123.0(10) . . ?
C6 C7 C8 112.8(12) . . ?
C6 C7 P1 120.2(10) . . ?
C8 C7 P1 127.0(10) . . ?
C9 C8 C7 112.8(13) . . ?
C8 C9 C10 129.0(13) . . ?
C8 C9 S2 112.1(11) . . ?
C10 C9 S2 119.0(11) . . ?
C9 C10 C11 126.8(14) . . ?
C9 C10 S3 118.9(11) . . ?
C11 C10 S3 114.1(13) . . ?
C12 C11 C10 102.4(15) . . ?
C13 C12 C11 117.3(16) . . ?
C12 C13 S3 115.1(13) . . ?
C15 C14 C19 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 P1 120.9(5) . . ?
C14 C19 P1 119.0(5) . . ?
C21 C20 C25 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 P1 121.1(6) . . ?
C20 C25 P1 118.9(6) . . ?
C27 C26 S4 112.0(15) . . ?
C26 C27 C28 122(2) . . ?
C29 C28 C27 95.0(17) . . ?
C28 C29 C30 118.0(14) . . ?
C28 C29 S4 118.1(11) . . ?
C30 C29 S4 123.8(13) . . ?
C31 C30 C29 127.5(13) . . ?
C31 C30 S5 112.0(10) . . ?
C29 C30 S5 120.0(10) . . ?
C30 C31 C32 113.7(12) . . ?
C33 C32 C31 111.2(11) . . ?
C33 C32 P2 126.4(10) . . ?
C31 C32 P2 122.2(9) . . ?
C32 C33 C34 135.3(12) . . ?
C32 C33 S5 110.7(10) . . ?
C34 C33 S5 113.5(9) . . ?
C33 C34 S6 125.2(11) . . ?
C33 C34 C35 128.8(13) . . ?
S6 C34 C35 106.0(11) . . ?
C36 C35 C34 108(2) . . ?
C37 C36 C35 111(2) . . ?
C36 C37 S6 117.3(12) . . ?
C39 C38 C43 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 P2 120.4(7) . . ?
C38 C43 P2 119.5(7) . . ?
C45 C44 C49 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 P2 115.4(5) . . ?
C44 C49 P2 124.6(5) . . ?
Cl4 C50 Cl5 109.7(15) . . ?
Cl4 C50 Cl3 104.8(13) . . ?
Cl5 C50 Cl3 98.3(12) . . ?

_diffrn_measured_fraction_theta_max    0.794
_diffrn_reflns_theta_full              20.81
_diffrn_measured_fraction_theta_full   0.794
_refine_diff_density_max    0.539
_refine_diff_density_min   -0.742
_refine_diff_density_rms    0.101

#----------------------------------------------------------------------------

#===END


data_[RuCl2(dppm)(dppterth)] 
#------------------------------------------------------------------------------
_audit_creation_date                  '1999-08-18'
_audit_creation_method                'by teXsan v1.8'
_audit_update_record                   
;
?
;
#------------------------------------------------------------------------------
_publ_requested_journal               ' ENTER JOURNAL NAME HERE'
_publ_requested_category              ' CHOOSE FI FM FO CI CM CO or AD'
_publ_contact_author_name             ' ENTER CONTACT NAME HERE'

_publ_contact_author_address
;
   ENTER ADDRESS
;
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name          ?
_publ_contact_author_phone            ' ENTER PHONE NUMBER '
_publ_contact_author_fax              ' ENTER FAX NUMBER '
_publ_contact_author_email            ' ENTER EMAIL ADDRESS '
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;

_publ_section_title
;
    ENTER SECTION TITLE
;

_publ_section_title_footnote          ' ENTER ANY FOOTNOTES TO TITLE '

_publ_section_abstract
;
    ENTER ABSTRACT
;

_publ_section_exptl_refinement
;
    ENTER EXPERIMENTAL SECTION
;

_publ_section_comment
;
    ENTER TEXT
;

_publ_section_references
;
    ENTER OTHER REFERENCES

Molecular Structure Corporation. (1996-1998). d*TREK. 
Area Detector Software. Version 4.4.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.

Molecular Structure Corporation. (1992-1997). teXsan. 
Single Crystal Structure Analysis Software. Version 1.8.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.

Altomare, A., Burla, M.C., Cammalli, G., Cascarano, M., 
Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G., 
Polidori, G., Spagna, A. (1998). SIR97: a new tool for crystal
structure determination and refinement.  Submitted.
;

_publ_section_acknowledgements
;
    ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends
;
    ENTER TABLE LEGENDS
;

_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
#------------------------------------------------------------------------------
_computing_data_collection            'd*TREK (MSC, 1996-1998)'
_computing_cell_refinement            'd*TREK (MSC, 1996-1998)'
_computing_data_reduction             'd*TREK (MSC, 1996-1998)'
_computing_structure_solution          
;
SIR97 (Altomare, et. al. 1998)
;
_computing_structure_refinement       'teXsan (MSC, 1992-1997)'
_computing_publication_material       'teXsan (MSC, 1992-1997)'
#------------------------------------------------------------------------------
_cell_length_a                         15.7595(6)
_cell_length_b                         15.5059(5)
_cell_length_c                         22.323(1)
_cell_angle_alpha                      90
_cell_angle_beta                       93.506(3)
_cell_angle_gamma                      90
_cell_volume                           5444.8(3)
_cell_formula_units_Z                  4
_cell_measurement_temperature          173.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M        'P 21/n     '
_symmetry_Int_Tables_number            14
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '1/2-x,1/2+y,1/2-z'
  '   -x,   -y,   -z'
  '1/2+x,1/2-y,1/2+z'
#------------------------------------------------------------------------------

_publ_section_exptl_prep
;
    ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description            'prism'
_exptl_crystal_colour                 'red'
_exptl_crystal_size_max                0.40
_exptl_crystal_size_mid                0.20
_exptl_crystal_size_min                0.10
_exptl_crystal_density_diffrn          1.517
_exptl_crystal_density_meas            'not measured'
_chemical_formula_weight               1243.72
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C52 H45 Cl8 P3 S3 Ru '
_chemical_formula_moiety               '?'
_chemical_formula_structural           ?
_chemical_compound_source              ?
_exptl_crystal_F_000                   2520.00
_exptl_absorpt_coefficient_mu          0.919
_exptl_absorpt_correction_type         none
_exptl_absorpt_correction_T_max        1.000
_exptl_absorpt_correction_T_min        1.000
_exptl_special_details
;
Data were collected in 0.50\% oscillations with 27.0 s exposures.
A sweep of data was done using \f oscillations from 0.0 to 190.0\%
at \c = -90\%
and a second sweep was performed using \w oscillations between
-19.0 and 23.0\% at \c = 90.0\%.
The crystal-to-detector distance was 40.40 mm.
The detector swing angle was -5.0\%.
The absorption correction is based on a three-dimensional analysis
of symmetry-equivalent data and is performed along with batch scaling
in a single step. The resulting transmission factors, therefore,
include contributions from absorption, crystal decay, and
detectable variations in beam intensity.
;
#------------------------------------------------------------------------------
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature            173.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 'Mo K\a'
_diffrn_radiation_source              'X-ray tube'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'CCD'
_diffrn_measurement_device_type       'Rigaku/ADSC CCD'
_diffrn_detector_area_resol_mean      11.76 
_diffrn_measurement_method            'area detector'
_diffrn_standards_number              0
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 ? ? ?
 

_diffrn_reflns_number                  46513
_reflns_number_total                   11329
_reflns_number_gt                      9328
_reflns_threshold_expression            I>0.00\s(I)
_diffrn_reflns_av_R_equivalents        0.04582
_diffrn_reflns_av_sigmaI/netI          0.080
_diffrn_reflns_theta_full             ?
_diffrn_measured_fraction_theta_max   ?
_diffrn_measured_fraction_theta_full  ?
_diffrn_reflns_limit_h_min             -18
_diffrn_reflns_limit_h_max             18
_diffrn_reflns_limit_k_min             -16
_diffrn_reflns_limit_k_max             18
_diffrn_reflns_limit_l_min             -23
_diffrn_reflns_limit_l_max             26
_diffrn_reflns_theta_min               2.90
_diffrn_reflns_theta_max               27.85
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  C  0   208 0.002 0.002 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  H  0   180 0.000 0.000 
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
  Cl 0    32 0.132 0.159 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  P  0    12 0.090 0.095 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  S  0    12 0.110 0.124 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
  Ru 0     4 -1.420 0.836 
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ru(1) 0.57091(2) 0.23476(2) 0.71863(1) 0.01566(8) 1.000 . Uani d ?
Cl(1) 0.59240(6) 0.27675(6) 0.82220(4) 0.0269(2) 1.000 . Uani d ?
Cl(2) 0.67084(6) 0.34907(6) 0.68928(4) 0.0261(2) 1.000 . Uani d ?
Cl(3) 0.2340(2) 0.2345(2) 0.5112(1) 0.141(1) 1.000 . Uani d ?
Cl(4) 0.1625(2) 0.3971(2) 0.4693(2) 0.198(2) 1.000 . Uani d ?
Cl(5) 0.0263(2) 0.1268(2) 0.4945(1) 0.149(1) 1.000 . Uani d ?
Cl(6) -0.1321(2) 0.1461(3) 0.4282(1) 0.153(1) 1.000 . Uani d ?
Cl(7) 0.4431(2) 0.1884(2) 0.1912(1) 0.127(1) 1.000 . Uani d ?
Cl(8) 0.4028(6) 0.0903(5) 0.0855(3) 0.186(3) 0.500 . Uani d ?
Cl(9) 0.4755(6) 0.1927(4) 0.0727(2) 0.171(3) 0.500 . Uani d ?
S(1) 0.56048(6) 0.20940(6) 0.61662(4) 0.0229(2) 1.000 . Uani d ?
S(2) 0.42508(7) 0.40802(6) 0.52011(4) 0.0267(3) 1.000 . Uani d ?
S(3) 0.3586(1) 0.6629(1) 0.57655(8) 0.0438(5) 0.688 . Uani d ?
P(1) 0.45563(6) 0.33446(6) 0.70814(4) 0.0175(2) 1.000 . Uani d ?
P(2) 0.50753(6) 0.10757(6) 0.74635(5) 0.0220(3) 1.000 . Uani d ?
P(3) 0.67835(6) 0.13306(6) 0.73764(4) 0.0193(2) 1.000 . Uani d ?
C(1) 0.5586(3) 0.1148(2) 0.5756(2) 0.032(1) 1.000 . Uani d ?
C(2) 0.5062(3) 0.1237(3) 0.5254(2) 0.040(1) 1.000 . Uani d ?
C(3) 0.4624(3) 0.2035(3) 0.5221(2) 0.036(1) 1.000 . Uani d ?
C(4) 0.4808(3) 0.2562(2) 0.5701(2) 0.024(1) 1.000 . Uani d ?
C(5) 0.4527(2) 0.3429(2) 0.5812(2) 0.022(1) 1.000 . Uani d ?
C(6) 0.4423(2) 0.3857(2) 0.6346(2) 0.0206(9) 1.000 . Uani d ?
C(7) 0.4118(2) 0.4712(2) 0.6247(2) 0.023(1) 1.000 . Uani d ?
C(8) 0.3978(2) 0.4925(2) 0.5658(2) 0.023(1) 1.000 . Uani d ?
C(9) 0.3653(2) 0.5723(3) 0.5396(2) 0.028(1) 1.000 . Uani d ?
C(10) 0.3330(1) 0.5841(1) 0.47133(9) 0.0311(7) 1.92(2) . Uani d ?
C(11) 0.3026(4) 0.6783(4) 0.4734(3) 0.062(2) 1.000 . Uani d ?
C(12) 0.3162(4) 0.7172(3) 0.5250(3) 0.060(2) 1.000 . Uani d ?
C(13) 0.4567(2) 0.4303(2) 0.7569(2) 0.022(1) 1.000 . Uani d ?
C(14) 0.3823(3) 0.4636(3) 0.7788(2) 0.033(1) 1.000 . Uani d ?
C(15) 0.3839(3) 0.5380(3) 0.8126(2) 0.042(1) 1.000 . Uani d ?
C(16) 0.4599(3) 0.5815(3) 0.8240(2) 0.044(1) 1.000 . Uani d ?
C(17) 0.5335(3) 0.5493(3) 0.8020(2) 0.040(1) 1.000 . Uani d ?
C(18) 0.5324(3) 0.4745(2) 0.7693(2) 0.029(1) 1.000 . Uani d ?
C(19) 0.3490(2) 0.2933(2) 0.7181(2) 0.024(1) 1.000 . Uani d ?
C(20) 0.2833(3) 0.2958(3) 0.6740(2) 0.034(1) 1.000 . Uani d ?
C(21) 0.2020(3) 0.2683(3) 0.6872(3) 0.056(2) 1.000 . Uani d ?
C(22) 0.1866(3) 0.2391(4) 0.7438(3) 0.059(2) 1.000 . Uani d ?
C(23) 0.2524(3) 0.2350(3) 0.7874(3) 0.050(2) 1.000 . Uani d ?
C(24) 0.3334(3) 0.2618(3) 0.7746(2) 0.034(1) 1.000 . Uani d ?
C(25) 0.4402(3) 0.0854(3) 0.8090(2) 0.030(1) 1.000 . Uani d ?
C(26) 0.4650(3) 0.1145(4) 0.8659(2) 0.050(2) 1.000 . Uani d ?
C(27) 0.4168(4) 0.0959(4) 0.9146(3) 0.066(2) 1.000 . Uani d ?
C(28) 0.3438(4) 0.0484(4) 0.9064(3) 0.068(2) 1.000 . Uani d ?
C(29) 0.3188(3) 0.0183(4) 0.8502(3) 0.065(2) 1.000 . Uani d ?
C(30) 0.3663(3) 0.0363(3) 0.8012(2) 0.045(1) 1.000 . Uani d ?
C(31) 0.4550(3) 0.0429(2) 0.6867(2) 0.028(1) 1.000 . Uani d ?
C(32) 0.3894(3) 0.0812(3) 0.6520(2) 0.037(1) 1.000 . Uani d ?
C(33) 0.3435(3) 0.0352(3) 0.6080(3) 0.050(2) 1.000 . Uani d ?
C(34) 0.3631(4) -0.0491(4) 0.5976(3) 0.067(2) 1.000 . Uani d ?
C(35) 0.4279(4) -0.0894(3) 0.6322(3) 0.068(2) 1.000 . Uani d ?
C(36) 0.4737(3) -0.0432(3) 0.6767(2) 0.048(1) 1.000 . Uani d ?
C(37) 0.6085(2) 0.0537(2) 0.7711(2) 0.027(1) 1.000 . Uani d ?
C(38) 0.7690(2) 0.1506(2) 0.7903(2) 0.025(1) 1.000 . Uani d ?
C(39) 0.8111(3) 0.0804(3) 0.8181(2) 0.034(1) 1.000 . Uani d ?
C(40) 0.8828(3) 0.0934(3) 0.8552(2) 0.041(1) 1.000 . Uani d ?
C(41) 0.9132(3) 0.1761(3) 0.8655(2) 0.045(1) 1.000 . Uani d ?
C(42) 0.8716(3) 0.2461(3) 0.8396(2) 0.046(1) 1.000 . Uani d ?
C(43) 0.7995(3) 0.2337(3) 0.8011(2) 0.034(1) 1.000 . Uani d ?
C(44) 0.7272(2) 0.0822(2) 0.6750(2) 0.027(1) 1.000 . Uani d ?
C(45) 0.7321(3) -0.0074(3) 0.6671(2) 0.038(1) 1.000 . Uani d ?
C(46) 0.7683(4) -0.0399(3) 0.6165(2) 0.056(2) 1.000 . Uani d ?
C(47) 0.8003(4) 0.0154(4) 0.5745(2) 0.059(2) 1.000 . Uani d ?
C(48) 0.7977(3) 0.1033(4) 0.5830(2) 0.051(2) 1.000 . Uani d ?
C(49) 0.7606(3) 0.1371(3) 0.6329(2) 0.034(1) 1.000 . Uani d ?
C(50) 0.2082(5) 0.3035(6) 0.4525(4) 0.105(3) 1.000 . Uani d ?
C(51) -0.0301(5) 0.1097(5) 0.4273(3) 0.086(3) 1.000 . Uani d ?
C(52) 0.451(2) 0.1300(8) 0.1290(7) 0.28(1) 1.000 . Uani d ?
H(1) 0.5906 0.0625 0.5871 0.038 1.000 . Uiso c ?
H(2) 0.4993 0.0792 0.4946 0.049 1.000 . Uiso c ?
H(3) 0.4223 0.2195 0.4886 0.043 1.000 . Uiso c ?
H(4) 0.4015 0.5110 0.6574 0.028 1.000 . Uiso c ?
H(5a) 0.3328 0.5435 0.4379 0.035 0.500 . Uiso d ?
H(5b) 0.3760 0.6779 0.6183 0.057 0.500 . Uiso d ?
H(6) 0.2751 0.7066 0.4380 0.073 1.000 . Uiso c ?
H(7) 0.3005 0.7777 0.5311 0.074 1.000 . Uiso c ?
H(8) 0.3282 0.4337 0.7697 0.039 1.000 . Uiso c ?
H(9) 0.3313 0.5607 0.8279 0.050 1.000 . Uiso c ?
H(10) 0.4618 0.6346 0.8478 0.054 1.000 . Uiso c ?
H(11) 0.5874 0.5806 0.8090 0.048 1.000 . Uiso c ?
H(12) 0.5853 0.4516 0.7545 0.035 1.000 . Uiso c ?
H(13) 0.2933 0.3168 0.6336 0.042 1.000 . Uiso c ?
H(14) 0.1556 0.2700 0.6565 0.069 1.000 . Uiso c ?
H(15) 0.1292 0.2211 0.7534 0.070 1.000 . Uiso c ?
H(16) 0.2421 0.2135 0.8274 0.059 1.000 . Uiso c ?
H(17) 0.3799 0.2583 0.8055 0.040 1.000 . Uiso c ?
H(18) 0.5173 0.1488 0.8724 0.060 1.000 . Uiso c ?
H(19) 0.4355 0.1167 0.9549 0.079 1.000 . Uiso c ?
H(20) 0.3092 0.0358 0.9404 0.081 1.000 . Uiso c ?
H(21) 0.2667 -0.0158 0.8449 0.079 1.000 . Uiso c ?
H(22) 0.3474 0.0143 0.7611 0.055 1.000 . Uiso c ?
H(23) 0.3756 0.1419 0.6587 0.046 1.000 . Uiso c ?
H(24) 0.2969 0.0631 0.5838 0.059 1.000 . Uiso c ?
H(25) 0.3313 -0.0811 0.5654 0.078 1.000 . Uiso c ?
H(26) 0.4413 -0.1494 0.6241 0.081 1.000 . Uiso c ?
H(27) 0.5188 -0.0720 0.7017 0.059 1.000 . Uiso c ?
H(28) 0.6170 0.0503 0.8148 0.032 1.000 . Uiso c ?
H(29) 0.6134 -0.0041 0.7538 0.032 1.000 . Uiso c ?
H(30) 0.7893 0.0216 0.8113 0.041 1.000 . Uiso c ?
H(31) 0.9126 0.0442 0.8747 0.050 1.000 . Uiso c ?
H(32) 0.9653 0.1850 0.8912 0.054 1.000 . Uiso c ?
H(33) 0.8925 0.3047 0.8486 0.055 1.000 . Uiso c ?
H(34) 0.7710 0.2833 0.7814 0.042 1.000 . Uiso c ?
H(35) 0.7100 -0.0465 0.6969 0.046 1.000 . Uiso c ?
H(36) 0.7711 -0.1025 0.6100 0.067 1.000 . Uiso c ?
H(37) 0.8252 -0.0077 0.5389 0.071 1.000 . Uiso c ?
H(38) 0.8220 0.1421 0.5538 0.061 1.000 . Uiso c ?
H(39) 0.7578 0.1997 0.6384 0.041 1.000 . Uiso c ?
H(40) 0.2609 0.3168 0.4326 0.124 1.000 . Uiso c ?
H(41) 0.1691 0.2728 0.4236 0.124 1.000 . Uiso c ?
H(42) -0.0018 0.1394 0.3953 0.103 1.000 . Uiso c ?
H(43) -0.0312 0.0473 0.4188 0.103 1.000 . Uiso c ?
H(44) 0.4822 0.1696 0.1032 0.319 1.000 . Uiso c ?
H(45) 0.4875 0.0827 0.1419 0.319 1.000 . Uiso c ?

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Ru(1)  0.0137(2)   0.0150(2)   0.0185(2)   0.0010(1)   0.0024(1)   0.0003(1)  
 Cl(1)  0.0286(5)   0.0315(5)   0.0204(5)   0.0029(4)   -0.0008(4)  -0.0017(4) 
 Cl(2)  0.0249(5)   0.0194(5)   0.0345(5)   -0.0028(3)  0.0069(4)   0.0040(4)  
 Cl(3)  0.103(2)    0.198(3)    0.116(2)    -0.039(2)   -0.030(2)   0.031(2)   
 Cl(4)  0.136(3)    0.165(3)    0.285(5)    0.034(2)    -0.045(3)   -0.135(3)  
 Cl(5)  0.088(2)    0.207(3)    0.148(2)    0.009(2)    -0.019(2)   -0.080(2)  
 Cl(6)  0.098(2)    0.301(4)    0.061(1)    0.071(2)    0.024(1)    0.038(2)   
 Cl(7)  0.170(3)    0.097(2)    0.115(2)    -0.009(2)   0.015(2)    0.000(1)   
 Cl(8)  0.246(9)    0.211(7)    0.098(4)    -0.055(7)   -0.007(5)   0.015(4)   
 Cl(9)  0.34(1)     0.112(4)    0.060(3)    -0.036(5)   0.022(4)    0.012(2)   
 S(1)   0.0264(5)   0.0205(5)   0.0219(5)   0.0068(4)   0.0016(4)   -0.0025(3) 
 S(2)   0.0311(5)   0.0281(5)   0.0211(5)   0.0093(4)   0.0017(4)   0.0026(4)  
 S(3)   0.044(1)    0.0371(9)   0.050(1)    0.0092(7)   -0.0025(8)  -0.0007(7) 
 P(1)   0.0147(5)   0.0190(5)   0.0188(5)   0.0023(3)   0.0015(4)   -0.0015(3) 
 P(2)   0.0183(5)   0.0188(5)   0.0292(5)   -0.0014(3)  0.0042(4)   0.0013(4)  
 P(3)   0.0172(5)   0.0170(5)   0.0240(5)   0.0029(3)   0.0033(4)   0.0029(3)  
 C(1)   0.044(3)    0.024(2)    0.029(2)    0.007(2)    0.005(2)    -0.006(2)  
 C(2)   0.059(3)    0.030(2)    0.032(2)    0.009(2)    -0.003(2)   -0.011(2)  
 C(3)   0.046(3)    0.036(2)    0.025(2)    0.008(2)    -0.005(2)   -0.005(2)  
 C(4)   0.029(2)    0.020(2)    0.023(2)    0.005(1)    0.001(2)    0.001(1)   
 C(5)   0.022(2)    0.023(2)    0.020(2)    0.001(1)    0.001(2)    0.003(1)   
 C(6)   0.019(2)    0.020(2)    0.022(2)    0.001(1)    0.000(1)    -0.001(1)  
 C(7)   0.020(2)    0.024(2)    0.026(2)    0.004(1)    0.002(2)    -0.001(2)  
 C(8)   0.018(2)    0.022(2)    0.029(2)    0.003(1)    0.006(2)    0.001(1)   
 C(9)   0.019(2)    0.030(2)    0.036(2)    0.006(2)    0.009(2)    0.009(2)   
 C(10)  0.034(1)    0.028(1)    0.030(1)    0.0147(9)   -0.004(1)   0.0111(9)  
 C(11)  0.050(3)    0.067(4)    0.069(4)    0.029(3)    0.015(3)    0.043(3)   
 C(12)  0.057(4)    0.020(3)    0.106(5)    0.005(2)    0.030(3)    -0.001(3)  
 C(13)  0.026(2)    0.021(2)    0.019(2)    0.005(1)    0.001(2)    -0.001(1)  
 C(14)  0.024(2)    0.028(2)    0.046(3)    0.005(2)    0.006(2)    -0.009(2)  
 C(15)  0.037(3)    0.036(3)    0.053(3)    0.009(2)    0.011(2)    -0.015(2)  
 C(16)  0.053(3)    0.030(2)    0.048(3)    0.005(2)    0.003(2)    -0.017(2)  
 C(17)  0.034(2)    0.031(2)    0.054(3)    -0.001(2)   -0.005(2)   -0.013(2)  
 C(18)  0.022(2)    0.026(2)    0.039(2)    0.002(2)    0.001(2)    -0.005(2)  
 C(19)  0.020(2)    0.018(2)    0.035(2)    0.000(1)    0.006(2)    -0.007(2)  
 C(20)  0.022(2)    0.038(2)    0.042(3)    -0.001(2)   -0.001(2)   -0.001(2)  
 C(21)  0.021(2)    0.059(3)    0.086(4)    -0.011(2)   -0.009(3)   -0.007(3)  
 C(22)  0.030(3)    0.061(3)    0.089(5)    -0.016(2)   0.022(3)    -0.003(3)  
 C(23)  0.045(3)    0.047(3)    0.061(3)    -0.007(2)   0.029(3)    0.006(2)   
 C(24)  0.030(2)    0.035(2)    0.038(2)    0.003(2)    0.011(2)    0.003(2)   
 C(25)  0.023(2)    0.027(2)    0.041(2)    0.001(2)    0.012(2)    0.009(2)   
 C(26)  0.047(3)    0.063(3)    0.041(3)    -0.014(2)   0.014(2)    0.008(2)   
 C(27)  0.064(4)    0.094(5)    0.042(3)    -0.009(3)   0.023(3)    0.015(3)   
 C(28)  0.052(4)    0.079(4)    0.079(5)    0.010(3)    0.039(3)    0.040(3)   
 C(29)  0.030(3)    0.072(4)    0.094(5)    -0.011(2)   0.025(3)    0.024(3)   
 C(30)  0.029(2)    0.043(3)    0.064(3)    -0.007(2)   0.016(2)    0.007(2)   
 C(31)  0.026(2)    0.024(2)    0.036(2)    -0.008(2)   0.005(2)    -0.004(2)  
 C(32)  0.031(2)    0.030(2)    0.049(3)    -0.005(2)   -0.002(2)   -0.005(2)  
 C(33)  0.033(3)    0.051(3)    0.063(3)    -0.003(2)   -0.012(2)   -0.011(2)  
 C(34)  0.053(4)    0.057(4)    0.089(5)    -0.011(3)   -0.015(3)   -0.038(3)  
 C(35)  0.068(4)    0.037(3)    0.096(5)    0.000(3)    -0.013(4)   -0.032(3)  
 C(36)  0.048(3)    0.027(2)    0.068(3)    0.003(2)    -0.010(3)   -0.013(2)  
 C(37)  0.024(2)    0.020(2)    0.037(2)    0.000(1)    0.005(2)    0.010(2)   
 C(38)  0.019(2)    0.031(2)    0.025(2)    0.005(1)    0.003(2)    0.004(2)   
 C(39)  0.036(2)    0.030(2)    0.035(2)    0.010(2)    0.001(2)    0.002(2)   
 C(40)  0.037(3)    0.057(3)    0.030(2)    0.020(2)    -0.003(2)   0.009(2)   
 C(41)  0.024(2)    0.070(3)    0.040(3)    -0.001(2)   -0.008(2)   0.005(2)   
 C(42)  0.034(3)    0.047(3)    0.056(3)    -0.007(2)   -0.010(2)   0.007(2)   
 C(43)  0.024(2)    0.032(2)    0.046(3)    -0.005(2)   -0.004(2)   0.011(2)   
 C(44)  0.023(2)    0.032(2)    0.025(2)    0.009(2)    0.002(2)    -0.001(2)  
 C(45)  0.043(3)    0.031(2)    0.040(3)    0.014(2)    0.004(2)    -0.001(2)  
 C(46)  0.070(4)    0.044(3)    0.054(3)    0.026(3)    0.005(3)    -0.015(2)  
 C(47)  0.062(4)    0.077(4)    0.038(3)    0.039(3)    0.013(3)    -0.010(3)  
 C(48)  0.048(3)    0.072(4)    0.034(3)    0.028(3)    0.018(2)    0.018(2)   
 C(49)  0.030(2)    0.038(2)    0.034(2)    0.013(2)    0.008(2)    0.009(2)   
 C(50)  0.082(5)    0.155(8)    0.073(5)    0.015(5)    -0.019(4)   -0.050(5)  
 C(51)  0.074(5)    0.125(6)    0.061(4)    -0.009(4)   0.023(4)    0.003(4)   
 C(52)  0.56(4)     0.099(9)    0.15(1)     -0.07(1)    -0.14(2)    0.034(8)   
#------------------------------------------------------------------------------
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef       Fsqd
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_hydrogen_treatment          noref
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               9328
_refine_ls_number_parameters           614
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                0.0763
_refine_ls_R_factor_gt                 ?
_refine_ls_wR_factor_all               0.1285
_refine_ls_wR_factor_ref               ?
_refine_ls_goodness_of_fit_all         1.855
_refine_ls_goodness_of_fit_ref         1.855
_refine_ls_shift/su_max                0.0746
_refine_ls_shift/su_mean               0.1640
_refine_diff_density_min               -1.12
_refine_diff_density_max               2.32
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Ru(1) Cl(1) 2.4060(9) . . yes
 Ru(1) Cl(2) 2.4854(9) . . yes
 Ru(1) S(1) 2.3068(9) . . yes
 Ru(1) P(1) 2.3861(9) . . yes
 Ru(1) P(2) 2.3122(9) . . yes
 Ru(1) P(3) 2.3336(9) . . yes
 Cl(3) C(50) 1.72(1) . . yes
 Cl(4) C(50) 1.673(9) . . yes
 Cl(5) C(51) 1.719(8) . . yes
 Cl(6) C(51) 1.704(8) . . yes
 Cl(7) C(52) 1.67(2) . . yes
 Cl(8) Cl(9) 1.99(1) . . yes
 Cl(8) C(52) 1.34(1) . . yes
 Cl(9) C(52) 1.66(2) . . yes
 Cl(9) H(44) 0.77 . . no
 S(1) C(1) 1.728(4) . . yes
 S(1) C(4) 1.738(4) . . yes
 S(2) C(5) 1.731(4) . . yes
 S(2) C(8) 1.731(4) . . yes
 S(3) C(9) 1.637(4) . . yes
 S(3) C(12) 1.544(7) . . yes
 S(3) H(5b) 0.98 . . no
 P(1) C(6) 1.825(4) . . yes
 P(1) C(13) 1.842(4) . . yes
 P(1) C(19) 1.823(4) . . yes
 P(2) C(25) 1.839(4) . . yes
 P(2) C(31) 1.824(4) . . yes
 P(2) C(37) 1.851(4) . . yes
 P(3) C(37) 1.840(4) . . yes
 P(3) C(38) 1.814(4) . . yes
 P(3) C(44) 1.816(4) . . yes
 C(1) C(2) 1.358(6) . . yes
 C(1) H(1) 0.98 . . no
 C(2) C(3) 1.416(6) . . yes
 C(2) H(2) 0.98 . . no
 C(3) C(4) 1.364(6) . . yes
 C(3) H(3) 0.98 . . no
 C(4) C(5) 1.442(5) . . yes
 C(5) C(6) 1.382(5) . . yes
 C(6) C(7) 1.423(5) . . yes
 C(7) C(8) 1.362(5) . . yes
 C(7) H(4) 0.98 . . no
 C(8) C(9) 1.448(5) . . yes
 C(9) C(10) 1.587(5) . . yes
 C(10) C(11) 1.539(6) . . yes
 C(10) H(5a) 0.98 . . no
 C(11) C(12) 1.307(9) . . yes
 C(11) H(6) 0.98 . . no
 C(12) H(7) 0.98 . . no
 C(13) C(14) 1.396(5) . . yes
 C(13) C(18) 1.390(5) . . yes
 C(14) C(15) 1.377(6) . . yes
 C(14) H(8) 0.98 . . no
 C(15) C(16) 1.385(7) . . yes
 C(15) H(9) 0.98 . . no
 C(16) C(17) 1.380(7) . . yes
 C(16) H(10) 0.98 . . no
 C(17) C(18) 1.370(6) . . yes
 C(17) H(11) 0.98 . . no
 C(18) H(12) 0.98 . . no
 C(19) C(20) 1.387(6) . . yes
 C(19) C(24) 1.389(6) . . yes
 C(20) C(21) 1.400(7) . . yes
 C(20) H(13) 0.98 . . no
 C(21) C(22) 1.377(9) . . yes
 C(21) H(14) 0.97 . . no
 C(22) C(23) 1.379(8) . . yes
 C(22) H(15) 0.98 . . no
 C(23) C(24) 1.389(7) . . yes
 C(23) H(16) 0.98 . . no
 C(24) H(17) 0.98 . . no
 C(25) C(26) 1.381(7) . . yes
 C(25) C(30) 1.393(6) . . yes
 C(26) C(27) 1.395(7) . . yes
 C(26) H(18) 0.98 . . no
 C(27) C(28) 1.370(9) . . yes
 C(27) H(19) 0.98 . . no
 C(28) C(29) 1.374(9) . . yes
 C(28) H(20) 0.98 . . no
 C(29) C(30) 1.390(7) . . yes
 C(29) H(21) 0.98 . . no
 C(30) H(22) 0.99 . . no
 C(31) C(32) 1.388(6) . . yes
 C(31) C(36) 1.387(6) . . yes
 C(32) C(33) 1.382(6) . . yes
 C(32) H(23) 0.98 . . no
 C(33) C(34) 1.366(7) . . yes
 C(33) H(24) 0.99 . . no
 C(34) C(35) 1.390(9) . . yes
 C(34) H(25) 0.98 . . no
 C(35) C(36) 1.392(7) . . yes
 C(35) H(26) 0.97 . . no
 C(36) H(27) 0.98 . . no
 C(37) H(28) 0.98 . . no
 C(37) H(29) 0.98 . . no
 C(38) C(39) 1.401(5) . . yes
 C(38) C(43) 1.391(6) . . yes
 C(39) C(40) 1.374(6) . . yes
 C(39) H(30) 0.98 . . no
 C(40) C(41) 1.384(7) . . yes
 C(40) H(31) 0.98 . . no
 C(41) C(42) 1.376(7) . . yes
 C(41) H(32) 0.98 . . no
 C(42) C(43) 1.395(6) . . yes
 C(42) H(33) 0.98 . . no
 C(43) H(34) 0.98 . . no
 C(44) C(45) 1.403(6) . . yes
 C(44) C(49) 1.395(6) . . yes
 C(45) C(46) 1.392(7) . . yes
 C(45) H(35) 0.98 . . no
 C(46) C(47) 1.387(8) . . yes
 C(46) H(36) 0.98 . . no
 C(47) C(48) 1.377(8) . . yes
 C(47) H(37) 0.98 . . no
 C(48) C(49) 1.392(6) . . yes
 C(48) H(38) 0.98 . . no
 C(49) H(39) 0.98 . . no
 C(50) H(40) 0.99 . . no
 C(50) H(41) 0.99 . . no
 C(51) H(42) 0.98 . . no
 C(51) H(43) 0.99 . . no
 C(52) H(44) 1.00 . . no
 C(52) H(45) 0.97 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 Cl(1) Ru(1)  Cl(2) 90.35(3) . . . yes
 Cl(1) Ru(1)  S(1) 172.80(4) . . . yes
 Cl(1) Ru(1)  P(1) 88.88(3) . . . yes
 Cl(1) Ru(1)  P(2) 90.65(3) . . . yes
 Cl(1) Ru(1)  P(3) 87.14(3) . . . yes
 Cl(2) Ru(1)  S(1) 82.49(3) . . . yes
 Cl(2) Ru(1)  P(1) 90.17(3) . . . yes
 Cl(2) Ru(1)  P(2) 165.92(3) . . . yes
 Cl(2) Ru(1)  P(3) 93.76(3) . . . yes
 S(1) Ru(1)  P(1) 90.33(3) . . . yes
 S(1) Ru(1)  P(2) 96.49(4) . . . yes
 S(1) Ru(1)  P(3) 94.10(3) . . . yes
 P(1) Ru(1)  P(2) 103.89(3) . . . yes
 P(1) Ru(1)  P(3) 174.43(3) . . . yes
 P(2) Ru(1)  P(3) 72.27(3) . . . yes
 Cl(9) Cl(8)  C(52) 55.6(8) . . . yes
 Cl(8) Cl(9)  C(52) 41.9(5) . . . yes
 Cl(8) Cl(9)  H(44) 63.2 . . . no
 C(52) Cl(9)  H(44) 23.4 . . . no
 Ru(1) S(1)  C(1) 131.7(1) . . . yes
 Ru(1) S(1)  C(4) 121.6(1) . . . yes
 C(1) S(1)  C(4) 92.8(2) . . . yes
 C(5) S(2)  C(8) 92.1(2) . . . yes
 C(9) S(3)  C(12) 97.5(3) . . . yes
 C(9) S(3)  H(5b) 131.1 . . . no
 C(12) S(3)  H(5b) 131.4 . . . no
 Ru(1) P(1)  C(6) 114.5(1) . . . yes
 Ru(1) P(1)  C(13) 119.0(1) . . . yes
 Ru(1) P(1)  C(19) 117.6(1) . . . yes
 C(6) P(1)  C(13) 100.3(2) . . . yes
 C(6) P(1)  C(19) 101.9(2) . . . yes
 C(13) P(1)  C(19) 100.7(2) . . . yes
 Ru(1) P(2)  C(25) 129.9(1) . . . yes
 Ru(1) P(2)  C(31) 117.2(1) . . . yes
 Ru(1) P(2)  C(37) 95.0(1) . . . yes
 C(25) P(2)  C(31) 101.2(2) . . . yes
 C(25) P(2)  C(37) 102.4(2) . . . yes
 C(31) P(2)  C(37) 108.2(2) . . . yes
 Ru(1) P(3)  C(37) 94.6(1) . . . yes
 Ru(1) P(3)  C(38) 123.4(1) . . . yes
 Ru(1) P(3)  C(44) 119.4(1) . . . yes
 C(37) P(3)  C(38) 107.7(2) . . . yes
 C(37) P(3)  C(44) 108.3(2) . . . yes
 C(38) P(3)  C(44) 102.1(2) . . . yes
 S(1) C(1)  C(2) 109.9(3) . . . yes
 S(1) C(1)  H(1) 124.9 . . . no
 C(2) C(1)  H(1) 125.2 . . . no
 C(1) C(2)  C(3) 113.7(4) . . . yes
 C(1) C(2)  H(2) 123.1 . . . no
 C(3) C(2)  H(2) 123.2 . . . no
 C(2) C(3)  C(4) 113.7(4) . . . yes
 C(2) C(3)  H(3) 123.3 . . . no
 C(4) C(3)  H(3) 122.9 . . . no
 S(1) C(4)  C(3) 109.3(3) . . . yes
 S(1) C(4)  C(5) 120.3(3) . . . yes
 C(3) C(4)  C(5) 129.8(4) . . . yes
 S(2) C(5)  C(4) 118.3(3) . . . yes
 S(2) C(5)  C(6) 111.2(3) . . . yes
 C(4) C(5)  C(6) 130.5(3) . . . yes
 P(1) C(6)  C(5) 123.7(3) . . . yes
 P(1) C(6)  C(7) 124.3(3) . . . yes
 C(5) C(6)  C(7) 111.7(3) . . . yes
 C(6) C(7)  C(8) 114.2(3) . . . yes
 C(6) C(7)  H(4) 122.9 . . . no
 C(8) C(7)  H(4) 122.9 . . . no
 S(2) C(8)  C(7) 110.7(3) . . . yes
 S(2) C(8)  C(9) 120.2(3) . . . yes
 C(7) C(8)  C(9) 129.1(3) . . . yes
 S(3) C(9)  C(8) 124.2(3) . . . yes
 S(3) C(9)  C(10) 111.0(2) . . . yes
 C(8) C(9)  C(10) 124.8(3) . . . yes
 C(9) C(10)  C(11) 99.3(3) . . . yes
 C(9) C(10)  H(5a) 130.3 . . . no
 C(11) C(10)  H(5a) 130.4 . . . no
 C(10) C(11)  C(12) 115.5(4) . . . yes
 C(10) C(11)  H(6) 121.6 . . . no
 C(12) C(11)  H(6) 123.0 . . . no
 S(3) C(12)  C(11) 116.5(4) . . . yes
 S(3) C(12)  H(7) 121.2 . . . no
 C(11) C(12)  H(7) 122.3 . . . no
 P(1) C(13)  C(14) 121.9(3) . . . yes
 P(1) C(13)  C(18) 119.4(3) . . . yes
 C(14) C(13)  C(18) 118.5(3) . . . yes
 C(13) C(14)  C(15) 120.9(4) . . . yes
 C(13) C(14)  H(8) 119.4 . . . no
 C(15) C(14)  H(8) 119.7 . . . no
 C(14) C(15)  C(16) 119.7(4) . . . yes
 C(14) C(15)  H(9) 120.3 . . . no
 C(16) C(15)  H(9) 120.0 . . . no
 C(15) C(16)  C(17) 119.6(4) . . . yes
 C(15) C(16)  H(10) 120.5 . . . no
 C(17) C(16)  H(10) 120.0 . . . no
 C(16) C(17)  C(18) 120.9(4) . . . yes
 C(16) C(17)  H(11) 120.0 . . . no
 C(18) C(17)  H(11) 119.0 . . . no
 C(13) C(18)  C(17) 120.4(4) . . . yes
 C(13) C(18)  H(12) 119.5 . . . no
 C(17) C(18)  H(12) 120.1 . . . no
 P(1) C(19)  C(20) 123.9(3) . . . yes
 P(1) C(19)  C(24) 116.7(3) . . . yes
 C(20) C(19)  C(24) 119.3(4) . . . yes
 C(19) C(20)  C(21) 119.7(4) . . . yes
 C(19) C(20)  H(13) 120.5 . . . no
 C(21) C(20)  H(13) 119.9 . . . no
 C(20) C(21)  C(22) 120.6(5) . . . yes
 C(20) C(21)  H(14) 120.1 . . . no
 C(22) C(21)  H(14) 119.3 . . . no
 C(21) C(22)  C(23) 119.7(4) . . . yes
 C(21) C(22)  H(15) 120.6 . . . no
 C(23) C(22)  H(15) 119.7 . . . no
 C(22) C(23)  C(24) 120.2(5) . . . yes
 C(22) C(23)  H(16) 120.1 . . . no
 C(24) C(23)  H(16) 119.8 . . . no
 C(19) C(24)  C(23) 120.5(4) . . . yes
 C(19) C(24)  H(17) 119.7 . . . no
 C(23) C(24)  H(17) 119.8 . . . no
 P(2) C(25)  C(26) 119.5(3) . . . yes
 P(2) C(25)  C(30) 121.6(4) . . . yes
 C(26) C(25)  C(30) 118.8(4) . . . yes
 C(25) C(26)  C(27) 120.8(5) . . . yes
 C(25) C(26)  H(18) 120.0 . . . no
 C(27) C(26)  H(18) 119.1 . . . no
 C(26) C(27)  C(28) 120.0(6) . . . yes
 C(26) C(27)  H(19) 120.0 . . . no
 C(28) C(27)  H(19) 120.1 . . . no
 C(27) C(28)  C(29) 119.8(5) . . . yes
 C(27) C(28)  H(20) 120.4 . . . no
 C(29) C(28)  H(20) 119.9 . . . no
 C(28) C(29)  C(30) 120.8(5) . . . yes
 C(28) C(29)  H(21) 119.0 . . . no
 C(30) C(29)  H(21) 120.2 . . . no
 C(25) C(30)  C(29) 119.8(5) . . . yes
 C(25) C(30)  H(22) 120.5 . . . no
 C(29) C(30)  H(22) 119.7 . . . no
 P(2) C(31)  C(32) 117.4(3) . . . yes
 P(2) C(31)  C(36) 123.7(3) . . . yes
 C(32) C(31)  C(36) 118.7(4) . . . yes
 C(31) C(32)  C(33) 121.0(4) . . . yes
 C(31) C(32)  H(23) 119.5 . . . no
 C(33) C(32)  H(23) 119.6 . . . no
 C(32) C(33)  C(34) 120.1(5) . . . yes
 C(32) C(33)  H(24) 120.2 . . . no
 C(34) C(33)  H(24) 119.7 . . . no
 C(33) C(34)  C(35) 120.1(5) . . . yes
 C(33) C(34)  H(25) 119.7 . . . no
 C(35) C(34)  H(25) 120.2 . . . no
 C(34) C(35)  C(36) 119.7(5) . . . yes
 C(34) C(35)  H(26) 119.2 . . . no
 C(36) C(35)  H(26) 121.1 . . . no
 C(31) C(36)  C(35) 120.3(5) . . . yes
 C(31) C(36)  H(27) 119.9 . . . no
 C(35) C(36)  H(27) 119.8 . . . no
 P(2) C(37)  P(3) 95.9(2) . . . yes
 P(2) C(37)  H(28) 112.7 . . . no
 P(2) C(37)  H(29) 112.4 . . . no
 P(3) C(37)  H(28) 113.0 . . . no
 P(3) C(37)  H(29) 112.8 . . . no
 H(28) C(37)  H(29) 109.5 . . . no
 P(3) C(38)  C(39) 120.2(3) . . . yes
 P(3) C(38)  C(43) 120.1(3) . . . yes
 C(39) C(38)  C(43) 119.6(4) . . . yes
 C(38) C(39)  C(40) 120.2(4) . . . yes
 C(38) C(39)  H(30) 120.1 . . . no
 C(40) C(39)  H(30) 119.8 . . . no
 C(39) C(40)  C(41) 120.0(4) . . . yes
 C(39) C(40)  H(31) 120.3 . . . no
 C(41) C(40)  H(31) 119.6 . . . no
 C(40) C(41)  C(42) 120.6(4) . . . yes
 C(40) C(41)  H(32) 119.7 . . . no
 C(42) C(41)  H(32) 119.6 . . . no
 C(41) C(42)  C(43) 119.9(4) . . . yes
 C(41) C(42)  H(33) 119.8 . . . no
 C(43) C(42)  H(33) 120.2 . . . no
 C(38) C(43)  C(42) 119.6(4) . . . yes
 C(38) C(43)  H(34) 120.2 . . . no
 C(42) C(43)  H(34) 120.1 . . . no
 P(3) C(44)  C(45) 123.7(3) . . . yes
 P(3) C(44)  C(49) 116.7(3) . . . yes
 C(45) C(44)  C(49) 119.5(4) . . . yes
 C(44) C(45)  C(46) 119.3(4) . . . yes
 C(44) C(45)  H(35) 120.3 . . . no
 C(46) C(45)  H(35) 120.4 . . . no
 C(45) C(46)  C(47) 120.5(5) . . . yes
 C(45) C(46)  H(36) 120.1 . . . no
 C(47) C(46)  H(36) 119.4 . . . no
 C(46) C(47)  C(48) 120.3(4) . . . yes
 C(46) C(47)  H(37) 120.2 . . . no
 C(48) C(47)  H(37) 119.5 . . . no
 C(47) C(48)  C(49) 119.9(5) . . . yes
 C(47) C(48)  H(38) 120.0 . . . no
 C(49) C(48)  H(38) 120.1 . . . no
 C(44) C(49)  C(48) 120.4(4) . . . yes
 C(44) C(49)  H(39) 119.9 . . . no
 C(48) C(49)  H(39) 119.7 . . . no
 Cl(3) C(50)  Cl(4) 117.0(5) . . . yes
 Cl(3) C(50)  H(40) 107.8 . . . no
 Cl(3) C(50)  H(41) 107.9 . . . no
 Cl(4) C(50)  H(40) 107.8 . . . no
 Cl(4) C(50)  H(41) 107.8 . . . no
 H(40) C(50)  H(41) 108.3 . . . no
 Cl(5) C(51)  Cl(6) 112.1(4) . . . yes
 Cl(5) C(51)  H(42) 109.2 . . . no
 Cl(5) C(51)  H(43) 108.6 . . . no
 Cl(6) C(51)  H(42) 109.0 . . . no
 Cl(6) C(51)  H(43) 108.8 . . . no
 H(42) C(51)  H(43) 109.0 . . . no
 Cl(7) C(52)  Cl(8) 142(2) . . . yes
 Cl(7) C(52)  Cl(9) 110.2(7) . . . yes
 Cl(7) C(52)  H(44) 102.1 . . . no
 Cl(7) C(52)  H(45) 103.5 . . . no
 Cl(8) C(52)  Cl(9) 82.5(8) . . . yes
 Cl(8) C(52)  H(44) 98.2 . . . no
 Cl(8) C(52)  H(45) 99.7 . . . no
 Cl(9) C(52)  H(44) 17.9 . . . no
 Cl(9) C(52)  H(45) 120.2 . . . no
 H(44) C(52)  H(45) 109.0 . . . no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 Cl(1)     C(50)     3.563(7)   . 4 no
 Cl(1)     C(51)     3.589(7)   . 4 no
 Cl(4)     Cl(8)     3.373(9)   . 2 no
 Cl(5)     Cl(9)     3.419(6)   . 4_455 no
 S(1)      C(11)     3.501(5)   . 3_666 no
 C(9)      C(28)     3.597(6)   . 2_556 no
 C(15)     C(22)     3.517(7)   . 2_556 no
#------------------------------------------------------------------------------
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
 Ru(1) S(1) C(1) C(2) . . . . 144.8(3) no
 Ru(1) S(1) C(4) C(3) . . . . -150.9(3) no
 Ru(1) S(1) C(4) C(5) . . . . 36.8(4) no
 Ru(1) P(1) C(6) C(5) . . . . 39.4(4) no
 Ru(1) P(1) C(6) C(7) . . . . -147.4(3) no
 Ru(1) P(1) C(13) C(14) . . . . -143.9(3) no
 Ru(1) P(1) C(13) C(18) . . . . 40.6(4) no
 Ru(1) P(1) C(19) C(20) . . . . -119.4(3) no
 Ru(1) P(1) C(19) C(24) . . . . 63.8(3) no
 Ru(1) P(2) C(25) C(26) . . . . -47.3(4) no
 Ru(1) P(2) C(25) C(30) . . . . 135.7(3) no
 Ru(1) P(2) C(31) C(32) . . . . -59.0(4) no
 Ru(1) P(2) C(31) C(36) . . . . 125.0(4) no
 Ru(1) P(2) C(37) P(3) . . . . -12.6(2) no
 Ru(1) P(3) C(37) P(2) . . . . 12.5(2) no
 Ru(1) P(3) C(38) C(39) . . . . 153.8(3) no
 Ru(1) P(3) C(38) C(43) . . . . -29.1(4) no
 Ru(1) P(3) C(44) C(45) . . . . -125.3(3) no
 Ru(1) P(3) C(44) C(49) . . . . 54.2(4) no
 Cl(1) Ru(1) S(1) C(1) . . . . 143.6(3) no
 Cl(1) Ru(1) S(1) C(4) . . . . -87.6(3) no
 Cl(1) Ru(1) P(1) C(6) . . . . 146.3(1) no
 Cl(1) Ru(1) P(1) C(13) . . . . 27.8(1) no
 Cl(1) Ru(1) P(1) C(19) . . . . -94.1(1) no
 Cl(1) Ru(1) P(2) C(25) . . . . 34.3(2) no
 Cl(1) Ru(1) P(2) C(31) . . . . 170.1(2) no
 Cl(1) Ru(1) P(2) C(37) . . . . -76.4(1) no
 Cl(1) Ru(1) P(3) C(37) . . . . 81.2(1) no
 Cl(1) Ru(1) P(3) C(38) . . . . -33.6(1) no
 Cl(1) Ru(1) P(3) C(44) . . . . -164.8(2) no
 Cl(2) Ru(1) S(1) C(1) . . . . 137.2(2) no
 Cl(2) Ru(1) S(1) C(4) . . . . -94.0(2) no
 Cl(2) Ru(1) P(1) C(6) . . . . 56.0(1) no
 Cl(2) Ru(1) P(1) C(13) . . . . -62.5(1) no
 Cl(2) Ru(1) P(1) C(19) . . . . 175.6(1) no
 Cl(2) Ru(1) P(2) C(25) . . . . 128.3(2) no
 Cl(2) Ru(1) P(2) C(31) . . . . -95.9(2) no
 Cl(2) Ru(1) P(2) C(37) . . . . 17.6(2) no
 Cl(2) Ru(1) P(3) C(37) . . . . 171.3(1) no
 Cl(2) Ru(1) P(3) C(38) . . . . 56.6(2) no
 Cl(2) Ru(1) P(3) C(44) . . . . -74.6(2) no
 Cl(7) C(52) Cl(8) Cl(9) . . . . 113(2) no
 Cl(7) C(52) Cl(9) Cl(8) . . . . -143(2) no
 S(1) Ru(1) P(1) C(6) . . . . -26.5(1) no
 S(1) Ru(1) P(1) C(13) . . . . -145.0(1) no
 S(1) Ru(1) P(1) C(19) . . . . 93.1(1) no
 S(1) Ru(1) P(2) C(25) . . . . -146.7(2) no
 S(1) Ru(1) P(2) C(31) . . . . -10.9(2) no
 S(1) Ru(1) P(2) C(37) . . . . 102.6(1) no
 S(1) Ru(1) P(3) C(37) . . . . -105.9(1) no
 S(1) Ru(1) P(3) C(38) . . . . 139.3(1) no
 S(1) Ru(1) P(3) C(44) . . . . 8.1(2) no
 S(1) C(1) C(2) C(3) . . . . -4.8(6) no
 S(1) C(4) C(3) C(2) . . . . 5.1(5) no
 S(1) C(4) C(5) S(2) . . . . 143.7(2) no
 S(1) C(4) C(5) C(6) . . . . -37.1(6) no
 S(2) C(5) C(4) C(3) . . . . -26.8(6) no
 S(2) C(5) C(6) P(1) . . . . 174.1(2) no
 S(2) C(5) C(6) C(7) . . . . 0.1(4) no
 S(2) C(8) C(7) C(6) . . . . -1.8(4) no
 S(2) C(8) C(9) S(3) . . . . -165.0(2) no
 S(2) C(8) C(9) C(10) . . . . 13.9(5) no
 S(3) C(9) C(8) C(7) . . . . 14.7(6) no
 S(3) C(9) C(10) C(11) . . . . -4.4(3) no
 S(3) C(12) C(11) C(10) . . . . -1.4(7) no
 P(1) Ru(1) S(1) C(1) . . . . -132.7(2) no
 P(1) Ru(1) S(1) C(4) . . . . -3.9(2) no
 P(1) Ru(1) P(2) C(25) . . . . -54.7(2) no
 P(1) Ru(1) P(2) C(31) . . . . 81.1(2) no
 P(1) Ru(1) P(2) C(37) . . . . -165.4(1) no
 P(1) Ru(1) P(3) C(37) . . . . 36.6(4) no
 P(1) Ru(1) P(3) C(38) . . . . -78.2(4) no
 P(1) Ru(1) P(3) C(44) . . . . 150.6(4) no
 P(1) C(6) C(5) C(4) . . . . -5.2(6) no
 P(1) C(6) C(7) C(8) . . . . -172.8(3) no
 P(1) C(13) C(14) C(15) . . . . -176.5(4) no
 P(1) C(13) C(18) C(17) . . . . 175.4(3) no
 P(1) C(19) C(20) C(21) . . . . -175.4(4) no
 P(1) C(19) C(24) C(23) . . . . 175.3(3) no
 P(2) Ru(1) S(1) C(1) . . . . -28.6(2) no
 P(2) Ru(1) S(1) C(4) . . . . 100.1(2) no
 P(2) Ru(1) P(1) C(6) . . . . -123.3(1) no
 P(2) Ru(1) P(1) C(13) . . . . 118.2(1) no
 P(2) Ru(1) P(1) C(19) . . . . -3.7(1) no
 P(2) Ru(1) P(3) C(37) . . . . -10.4(1) no
 P(2) Ru(1) P(3) C(38) . . . . -125.2(2) no
 P(2) Ru(1) P(3) C(44) . . . . 103.6(2) no
 P(2) C(25) C(26) C(27) . . . . -177.7(4) no
 P(2) C(25) C(30) C(29) . . . . 177.6(4) no
 P(2) C(31) C(32) C(33) . . . . -176.6(4) no
 P(2) C(31) C(36) C(35) . . . . 176.8(5) no
 P(2) C(37) P(3) C(38) . . . . 139.7(2) no
 P(2) C(37) P(3) C(44) . . . . -110.5(2) no
 P(3) Ru(1) S(1) C(1) . . . . 43.9(2) no
 P(3) Ru(1) S(1) C(4) . . . . 172.7(2) no
 P(3) Ru(1) P(1) C(6) . . . . -169.2(3) no
 P(3) Ru(1) P(1) C(13) . . . . 72.4(4) no
 P(3) Ru(1) P(1) C(19) . . . . -49.5(4) no
 P(3) Ru(1) P(2) C(25) . . . . 121.1(2) no
 P(3) Ru(1) P(2) C(31) . . . . -103.1(2) no
 P(3) Ru(1) P(2) C(37) . . . . 10.4(1) no
 P(3) C(37) P(2) C(25) . . . . -145.4(2) no
 P(3) C(37) P(2) C(31) . . . . 108.2(2) no
 P(3) C(38) C(39) C(40) . . . . 176.1(3) no
 P(3) C(38) C(43) C(42) . . . . -177.2(4) no
 P(3) C(44) C(45) C(46) . . . . 177.8(4) no
 P(3) C(44) C(49) C(48) . . . . -178.8(4) no
 C(1) S(1) C(4) C(3) . . . . -6.6(3) no
 C(1) S(1) C(4) C(5) . . . . -178.9(3) no
 C(1) C(2) C(3) C(4) . . . . -0.2(6) no
 C(2) C(1) S(1) C(4) . . . . 6.5(4) no
 C(2) C(3) C(4) C(5) . . . . 176.4(4) no
 C(3) C(4) C(5) C(6) . . . . 152.4(5) no
 C(4) C(5) S(2) C(8) . . . . 178.4(3) no
 C(4) C(5) C(6) C(7) . . . . -179.2(4) no
 C(5) S(2) C(8) C(7) . . . . 1.5(3) no
 C(5) S(2) C(8) C(9) . . . . -178.7(3) no
 C(5) C(6) P(1) C(13) . . . . 168.0(3) no
 C(5) C(6) P(1) C(19) . . . . -88.7(3) no
 C(5) C(6) C(7) C(8) . . . . 1.1(5) no
 C(6) P(1) C(13) C(14) . . . . 90.4(4) no
 C(6) P(1) C(13) C(18) . . . . -85.1(3) no
 C(6) P(1) C(19) C(20) . . . . 6.6(4) no
 C(6) P(1) C(19) C(24) . . . . -170.1(3) no
 C(6) C(5) S(2) C(8) . . . . -0.9(3) no
 C(6) C(7) C(8) C(9) . . . . 178.5(4) no
 C(7) C(6) P(1) C(13) . . . . -18.8(4) no
 C(7) C(6) P(1) C(19) . . . . 84.5(3) no
 C(7) C(8) C(9) C(10) . . . . -166.3(3) no
 C(8) C(9) S(3) C(12) . . . . -177.2(4) no
 C(8) C(9) C(10) C(11) . . . . 176.5(4) no
 C(9) S(3) C(12) C(11) . . . . -1.5(5) no
 C(9) C(10) C(11) C(12) . . . . 3.6(5) no
 C(10) C(9) S(3) C(12) . . . . 3.7(3) no
 C(13) P(1) C(19) C(20) . . . . 109.6(3) no
 C(13) P(1) C(19) C(24) . . . . -67.1(3) no
 C(13) C(14) C(15) C(16) . . . . 1.5(7) no
 C(13) C(18) C(17) C(16) . . . . 1.0(7) no
 C(14) C(13) P(1) C(19) . . . . -13.9(4) no
 C(14) C(13) C(18) C(17) . . . . -0.3(6) no
 C(14) C(15) C(16) C(17) . . . . -0.8(8) no
 C(15) C(14) C(13) C(18) . . . . -0.9(6) no
 C(15) C(16) C(17) C(18) . . . . -0.5(8) no
 C(18) C(13) P(1) C(19) . . . . 170.6(3) no
 C(19) C(20) C(21) C(22) . . . . 0.3(8) no
 C(19) C(24) C(23) C(22) . . . . 0.4(7) no
 C(20) C(19) C(24) C(23) . . . . -1.6(6) no
 C(20) C(21) C(22) C(23) . . . . -1.5(8) no
 C(21) C(20) C(19) C(24) . . . . 1.2(6) no
 C(21) C(22) C(23) C(24) . . . . 1.2(8) no
 C(25) P(2) C(31) C(32) . . . . 88.0(4) no
 C(25) P(2) C(31) C(36) . . . . -88.0(4) no
 C(25) C(26) C(27) C(28) . . . . -0.1(9) no
 C(25) C(30) C(29) C(28) . . . . 0.1(9) no
 C(26) C(25) P(2) C(31) . . . . 171.8(4) no
 C(26) C(25) P(2) C(37) . . . . 60.1(4) no
 C(26) C(25) C(30) C(29) . . . . 0.6(7) no
 C(26) C(27) C(28) C(29) . . . . 1(1) no
 C(27) C(26) C(25) C(30) . . . . -0.6(8) no
 C(27) C(28) C(29) C(30) . . . . -1(1) no
 C(30) C(25) P(2) C(31) . . . . -5.1(4) no
 C(30) C(25) P(2) C(37) . . . . -116.8(4) no
 C(31) C(32) C(33) C(34) . . . . -0.8(8) no
 C(31) C(36) C(35) C(34) . . . . 0(1) no
 C(32) C(31) P(2) C(37) . . . . -164.8(3) no
 C(32) C(31) C(36) C(35) . . . . 0.8(8) no
 C(32) C(33) C(34) C(35) . . . . 1(1) no
 C(33) C(32) C(31) C(36) . . . . -0.4(7) no
 C(33) C(34) C(35) C(36) . . . . -1(1) no
 C(36) C(31) P(2) C(37) . . . . 19.1(5) no
 C(37) P(3) C(38) C(39) . . . . 45.7(4) no
 C(37) P(3) C(38) C(43) . . . . -137.2(3) no
 C(37) P(3) C(44) C(45) . . . . -18.8(4) no
 C(37) P(3) C(44) C(49) . . . . 160.6(3) no
 C(38) P(3) C(44) C(45) . . . . 94.7(4) no
 C(38) P(3) C(44) C(49) . . . . -85.8(3) no
 C(38) C(39) C(40) C(41) . . . . 0.6(7) no
 C(38) C(43) C(42) C(41) . . . . 1.5(8) no
 C(39) C(38) P(3) C(44) . . . . -68.3(4) no
 C(39) C(38) C(43) C(42) . . . . -0.1(7) no
 C(39) C(40) C(41) C(42) . . . . 0.8(7) no
 C(40) C(39) C(38) C(43) . . . . -1.0(6) no
 C(40) C(41) C(42) C(43) . . . . -1.9(8) no
 C(43) C(38) P(3) C(44) . . . . 108.8(4) no
 C(44) C(45) C(46) C(47) . . . . 0.8(8) no
 C(44) C(49) C(48) C(47) . . . . 1.1(8) no
 C(45) C(44) C(49) C(48) . . . . 0.7(7) no
 C(45) C(46) C(47) C(48) . . . . 1.0(9) no
 C(46) C(45) C(44) C(49) . . . . -1.6(7) no
 C(46) C(47) C(48) C(49) . . . . -2.0(9) no
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