#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:36:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178573 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/83/4068382.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4068382
loop_
_publ_author_name
'Hossain, Md. Munkir'
'Lin, Hsiu-Mei'
'Wang, Chih-Min'
'Shyu, Shin-Guang'
_publ_section_title
;
 Synthesis and Characterization of Single Thiolato-Bridged Heterodinuclear
 Complexes: Irreversible Isomerization of
 Cp(CO)2W(μ-SPh)(μ-Cl)Ru(CO)(Cl)(PPh3) to
 Cp(CO)(Cl)W(μ-SPh)(μ-Cl)Ru(CO)2(PPh3) via Chloride and Carbonyl Ligand
 Migration
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              264
_journal_paper_doi               10.1021/om800789m
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C128 H100 Cl10 O12 P4 Ru2 S4 W2'
_chemical_formula_sum            'C129 H100 Cl10 O12 P4 Ru4 S4 W4'
_chemical_formula_weight         3588.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-01-24T20:13:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.8290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1341(7)
_cell_length_b                   14.8948(4)
_cell_length_c                   18.7904(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     6287.1(3)
_computing_cell_refinement       "'Bruker SMART"
_computing_data_collection       "'Bruker SMART"
_computing_data_reduction        "'Bruker SAINT"
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.057
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41281
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    4.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.34
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+4.5382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                8361
_reflns_number_total             11098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800789m_si_003.cif
_cod_data_source_block           i6893
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068382
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'
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
W1 W 0.034814(10) 0.940490(16) 0.154408(13) 0.01931(8) Uani 1 1 d .
W2 W 0.421868(11) 0.455295(18) 0.150338(13) 0.02348(8) Uani 1 1 d .
Ru1 Ru 0.09130(2) 1.09653(3) 0.21091(2) 0.01885(12) Uani 1 1 d .
Ru2 Ru 0.39345(2) 0.60572(3) 0.21916(3) 0.02107(13) Uani 1 1 d .
Cl1 Cl 0.08512(6) 1.04608(10) 0.08624(7) 0.0222(3) Uani 1 1 d .
Cl2 Cl -0.05227(6) 1.03669(10) 0.09856(8) 0.0254(4) Uani 1 1 d .
Cl3 Cl 0.34714(6) 0.56925(10) 0.09270(8) 0.0262(4) Uani 1 1 d .
Cl4 Cl 0.48778(7) 0.55697(11) 0.10010(9) 0.0313(4) Uani 1 1 d .
S1 S 0.13965(6) 0.95345(10) 0.22391(8) 0.0217(4) Uani 1 1 d .
S2 S 0.34719(7) 0.46307(11) 0.22574(8) 0.0249(4) Uani 1 1 d .
P1 P 0.17209(7) 1.19937(11) 0.22315(8) 0.0214(4) Uani 1 1 d .
P2 P 0.31946(7) 0.71183(11) 0.23084(8) 0.0220(4) Uani 1 1 d .
O1 O -0.01531(19) 0.9611(3) 0.2932(2) 0.0345(11) Uani 1 1 d .
O2 O -0.0042(2) 1.2394(3) 0.1719(2) 0.0385(12) Uani 1 1 d .
O3 O 0.0815(2) 1.1057(3) 0.3667(2) 0.0348(11) Uani 1 1 d .
O51 O 0.52713(19) 0.4588(3) 0.2899(2) 0.0394(12) Uani 1 1 d .
O52 O 0.4656(2) 0.6047(3) 0.3750(3) 0.0470(14) Uani 1 1 d .
O53 O 0.4785(2) 0.7476(3) 0.1916(3) 0.0481(14) Uani 1 1 d .
C1 C 0.0064(3) 0.9565(4) 0.2449(4) 0.0252(15) Uani 1 1 d .
C2 C 0.0319(3) 1.1865(4) 0.1857(3) 0.0256(15) Uani 1 1 d .
C3 C 0.0859(2) 1.1034(4) 0.3077(3) 0.0226(14) Uani 1 1 d .
C6 C 0.0393(3) 0.7917(4) 0.1768(3) 0.0251(15) Uani 1 1 d .
H6A H 0.0574 0.7622 0.2234 0.03 Uiso 1 1 calc R
C7 C -0.0222(3) 0.8138(4) 0.1496(3) 0.0263(15) Uani 1 1 d .
H7A H -0.0534 0.8049 0.1762 0.032 Uiso 1 1 calc R
C8 C -0.0317(3) 0.8405(4) 0.0761(3) 0.0249(15) Uani 1 1 d .
H8A H -0.0702 0.8567 0.0439 0.03 Uiso 1 1 calc R
C9 C 0.0227(3) 0.8377(4) 0.0561(3) 0.0300(16) Uani 1 1 d .
H9A H 0.0287 0.8508 0.0073 0.036 Uiso 1 1 calc R
C10 C 0.0666(3) 0.8073(4) 0.1170(3) 0.0320(16) Uani 1 1 d .
H10A H 0.1079 0.7926 0.1167 0.038 Uiso 1 1 calc R
C11 C 0.1594(3) 0.9217(4) 0.3191(3) 0.0237(15) Uani 1 1 d .
C12 C 0.1242(3) 0.8753(4) 0.3546(3) 0.0274(15) Uani 1 1 d .
H12 H 0.0854 0.8612 0.3302 0.033 Uiso 1 1 calc R
C13 C 0.1455(3) 0.8489(4) 0.4269(3) 0.0344(17) Uani 1 1 d .
H13 H 0.1215 0.8163 0.4508 0.041 Uiso 1 1 calc R
C14 C 0.2029(3) 0.8715(5) 0.4629(4) 0.0381(18) Uani 1 1 d .
H14 H 0.2175 0.8549 0.5116 0.046 Uiso 1 1 calc R
C15 C 0.2388(3) 0.9186(5) 0.4270(4) 0.0423(19) Uani 1 1 d .
H15 H 0.2775 0.9336 0.4513 0.051 Uiso 1 1 calc R
C21 C 0.1828(2) 1.2665(4) 0.3068(3) 0.0232(14) Uani 1 1 d .
C22 C 0.2031(3) 1.2243(5) 0.3741(3) 0.0352(17) Uani 1 1 d .
H22 H 0.2132 1.1638 0.3758 0.042 Uiso 1 1 calc R
C23 C 0.2083(3) 1.2717(5) 0.4388(4) 0.044(2) Uani 1 1 d .
H23 H 0.2222 1.2429 0.4836 0.052 Uiso 1 1 calc R
C24 C 0.1930(3) 1.3607(5) 0.4374(4) 0.0383(18) Uani 1 1 d .
H24 H 0.1969 1.3922 0.481 0.046 Uiso 1 1 calc R
C25 C 0.1720(3) 1.4032(5) 0.3718(4) 0.0372(18) Uani 1 1 d .
H25 H 0.1607 1.4632 0.3707 0.045 Uiso 1 1 calc R
C26 C 0.1677(3) 1.3559(4) 0.3066(3) 0.0262(15) Uani 1 1 d .
H26 H 0.1544 1.3855 0.262 0.031 Uiso 1 1 calc R
C31 C 0.1651(3) 1.2820(4) 0.1493(3) 0.0211(14) Uani 1 1 d .
C32 C 0.2112(3) 1.3425(4) 0.1493(3) 0.0237(14) Uani 1 1 d .
H32 H 0.2446 1.3425 0.1883 0.028 Uiso 1 1 calc R
C33 C 0.2080(3) 1.4019(4) 0.0925(3) 0.0284(15) Uani 1 1 d .
H33 H 0.2394 1.4409 0.093 0.034 Uiso 1 1 calc R
C34 C 0.1580(3) 1.4038(4) 0.0346(3) 0.0295(16) Uani 1 1 d .
H34 H 0.1553 1.445 -0.0032 0.035 Uiso 1 1 calc R
C35 C 0.1124(3) 1.3443(4) 0.0336(3) 0.0288(16) Uani 1 1 d .
H35 H 0.0787 1.3453 -0.0051 0.035 Uiso 1 1 calc R
C36 C 0.1164(3) 1.2826(4) 0.0900(3) 0.0243(15) Uani 1 1 d .
H36 H 0.0859 1.2412 0.0878 0.029 Uiso 1 1 calc R
C41 C 0.2462(2) 1.1562(4) 0.2250(3) 0.0230(14) Uani 1 1 d .
C42 C 0.2979(3) 1.1877(4) 0.2719(4) 0.0308(16) Uani 1 1 d .
H42 H 0.2955 1.2291 0.3082 0.037 Uiso 1 1 calc R
C43 C 0.3534(3) 1.1580(5) 0.2653(4) 0.044(2) Uani 1 1 d .
H43 H 0.3877 1.177 0.2986 0.052 Uiso 1 1 calc R
C16 C 0.2173(3) 0.9430(4) 0.3557(3) 0.0302(16) Uani 1 1 d .
H16 H 0.2416 0.9742 0.3313 0.036 Uiso 1 1 calc R
C44 C 0.3573(3) 1.1003(5) 0.2091(4) 0.045(2) Uani 1 1 d .
H44 H 0.3944 1.0827 0.2031 0.054 Uiso 1 1 calc R
C45 C 0.3064(3) 1.0692(4) 0.1624(4) 0.0399(18) Uani 1 1 d .
H45 H 0.3093 1.0302 0.1247 0.048 Uiso 1 1 calc R
C46 C 0.2510(3) 1.0946(4) 0.1703(4) 0.0321(16) Uani 1 1 d .
H46 H 0.2169 1.071 0.1394 0.039 Uiso 1 1 calc R
C51 C 0.4862(3) 0.4606(4) 0.2401(4) 0.0292(16) Uani 1 1 d .
C52 C 0.4376(3) 0.6056(4) 0.3162(4) 0.0308(16) Uani 1 1 d .
C53 C 0.4463(3) 0.6949(5) 0.1999(3) 0.0308(16) Uani 1 1 d .
C56 C 0.3866(3) 0.3623(5) 0.0451(4) 0.0400(19) Uani 1 1 d .
H56A H 0.3582 0.3801 -0.0002 0.048 Uiso 1 1 calc R
C57 C 0.4484(3) 0.3663(4) 0.0582(4) 0.0371(18) Uani 1 1 d .
H57A H 0.4706 0.3877 0.0231 0.045 Uiso 1 1 calc R
C58 C 0.4739(3) 0.3327(4) 0.1282(4) 0.0347(17) Uani 1 1 d .
H58A H 0.5163 0.3211 0.1488 0.042 Uiso 1 1 calc R
C59 C 0.4258(3) 0.3062(4) 0.1594(4) 0.0320(16) Uani 1 1 d .
H59A H 0.4295 0.2716 0.2047 0.038 Uiso 1 1 calc R
C60 C 0.3719(3) 0.3258(4) 0.1079(4) 0.0366(18) Uani 1 1 d .
H60A H 0.3319 0.3095 0.1124 0.044 Uiso 1 1 calc R
C61 C 0.3671(3) 0.4260(4) 0.3194(3) 0.0285(16) Uani 1 1 d .
C62 C 0.4141(3) 0.3703(4) 0.3474(4) 0.0361(17) Uani 1 1 d .
H62 H 0.4385 0.3506 0.3178 0.043 Uiso 1 1 calc R
C63 C 0.4253(3) 0.3425(5) 0.4214(4) 0.052(2) Uani 1 1 d .
H63 H 0.4571 0.3045 0.4408 0.063 Uiso 1 1 calc R
C64 C 0.3886(4) 0.3726(6) 0.4646(4) 0.058(2) Uani 1 1 d .
H64 H 0.3961 0.3559 0.5136 0.07 Uiso 1 1 calc R
C65 C 0.3407(3) 0.4277(6) 0.4350(4) 0.055(2) Uani 1 1 d .
H65 H 0.3159 0.4472 0.4642 0.066 Uiso 1 1 calc R
C66 C 0.3293(3) 0.4537(4) 0.3626(4) 0.0356(17) Uani 1 1 d .
H66 H 0.2965 0.4896 0.3427 0.043 Uiso 1 1 calc R
C71 C 0.2920(3) 0.7823(4) 0.1494(3) 0.0212(14) Uani 1 1 d .
C72 C 0.2368(3) 0.8240(4) 0.1389(3) 0.0322(16) Uani 1 1 d .
H72 H 0.2147 0.8176 0.174 0.039 Uiso 1 1 calc R
C73 C 0.2145(3) 0.8745(5) 0.0773(4) 0.0396(18) Uani 1 1 d .
H73 H 0.1779 0.9029 0.0717 0.047 Uiso 1 1 calc R
C74 C 0.2457(3) 0.8835(4) 0.0236(4) 0.0377(18) Uani 1 1 d .
H74 H 0.2296 0.9149 -0.0194 0.045 Uiso 1 1 calc R
C75 C 0.3009(3) 0.8451(5) 0.0352(4) 0.0433(19) Uani 1 1 d .
H75 H 0.3235 0.8537 0.0009 0.052 Uiso 1 1 calc R
C76 C 0.3238(3) 0.7935(4) 0.0968(3) 0.0341(17) Uani 1 1 d .
H76 H 0.3608 0.7664 0.1027 0.041 Uiso 1 1 calc R
C81 C 0.2501(3) 0.6684(4) 0.2472(3) 0.0227(14) Uani 1 1 d .
C82 C 0.2183(3) 0.6072(4) 0.1950(3) 0.0267(15) Uani 1 1 d .
H82 H 0.2342 0.5887 0.1564 0.032 Uiso 1 1 calc R
C83 C 0.1633(3) 0.5744(4) 0.2008(4) 0.0322(17) Uani 1 1 d .
H83 H 0.1421 0.5345 0.1662 0.039 Uiso 1 1 calc R
C84 C 0.1409(3) 0.6022(4) 0.2587(4) 0.0327(17) Uani 1 1 d .
H84 H 0.1038 0.5812 0.2624 0.039 Uiso 1 1 calc R
C85 C 0.1715(3) 0.6598(4) 0.3110(4) 0.0337(17) Uani 1 1 d .
H85 H 0.1558 0.6764 0.3502 0.04 Uiso 1 1 calc R
C86 C 0.2265(3) 0.6933(4) 0.3053(3) 0.0295(16) Uani 1 1 d .
H86 H 0.2473 0.7327 0.3406 0.035 Uiso 1 1 calc R
C91 C 0.3468(2) 0.7907(4) 0.3053(3) 0.0222(14) Uani 1 1 d .
C92 C 0.3540(3) 0.8807(4) 0.2934(3) 0.0275(15) Uani 1 1 d .
H92 H 0.3427 0.9035 0.246 0.033 Uiso 1 1 calc R
C93 C 0.3776(3) 0.9371(4) 0.3507(4) 0.0322(17) Uani 1 1 d .
H93 H 0.3823 0.9978 0.3421 0.039 Uiso 1 1 calc R
C94 C 0.3944(3) 0.9034(5) 0.4212(4) 0.0352(17) Uani 1 1 d .
H94 H 0.4103 0.9419 0.4599 0.042 Uiso 1 1 calc R
C95 C 0.3879(3) 0.8143(5) 0.4346(4) 0.0344(17) Uani 1 1 d .
H95 H 0.3991 0.7921 0.4822 0.041 Uiso 1 1 calc R
C96 C 0.3645(3) 0.7577(4) 0.3769(3) 0.0285(16) Uani 1 1 d .
H96 H 0.3604 0.6968 0.3857 0.034 Uiso 1 1 calc R
Cl10 Cl -0.03779(12) 1.4256(2) -0.0373(2) 0.1224(12) Uani 1 1 d .
C101 C -0.0118(8) 1.4678(10) 0.0344(8) 0.050(4) Uani 0.5 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.849 6.8722 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 W1 C6 88.2(2) . .
C1 W1 C10 124.5(2) . .
C6 W1 C10 36.8(2) . .
C1 W1 C7 80.1(2) . .
C6 W1 C7 36.7(2) . .
C10 W1 C7 59.8(2) . .
C1 W1 C9 138.4(2) . .
C6 W1 C9 60.0(2) . .
C10 W1 C9 35.3(2) . .
C7 W1 C9 58.4(2) . .
C1 W1 C8 108.0(2) . .
C6 W1 C8 59.6(2) . .
C10 W1 C8 58.3(2) . .
C7 W1 C8 34.9(2) . .
C9 W1 C8 34.2(2) . .
C1 W1 S1 91.24(16) . .
C6 W1 S1 89.01(15) . .
C10 W1 S1 83.28(16) . .
C7 W1 S1 124.59(15) . .
C9 W1 S1 112.45(16) . .
C8 W1 S1 141.52(15) . .
C1 W1 Cl1 131.21(18) . .
C6 W1 Cl1 135.39(16) . .
C10 W1 Cl1 99.54(17) . .
C7 W1 Cl1 146.77(15) . .
C9 W1 Cl1 89.43(16) . .
C8 W1 Cl1 112.98(15) . .
S1 W1 Cl1 72.65(5) . .
C1 W1 Cl2 83.77(17) . .
C6 W1 Cl2 129.86(15) . .
C10 W1 Cl2 131.11(16) . .
C7 W1 Cl2 93.29(16) . .
C9 W1 Cl2 96.33(16) . .
C8 W1 Cl2 76.20(15) . .
S1 W1 Cl2 140.39(5) . .
Cl1 W1 Cl2 81.38(5) . .
C1 W1 Ru1 77.93(17) . .
C6 W1 Ru1 139.66(15) . .
C10 W1 Ru1 133.94(16) . .
C7 W1 Ru1 157.88(15) . .
C9 W1 Ru1 143.64(16) . .
C8 W1 Ru1 160.73(14) . .
S1 W1 Ru1 54.18(4) . .
Cl1 W1 Ru1 55.03(3) . .
Cl2 W1 Ru1 86.47(4) . .
C51 W2 C59 88.1(3) . .
C51 W2 C58 82.2(3) . .
C59 W2 C58 37.1(2) . .
C51 W2 C60 123.2(3) . .
C59 W2 C60 36.4(2) . .
C58 W2 C60 60.5(2) . .
C51 W2 C57 111.9(2) . .
C59 W2 C57 59.1(2) . .
C58 W2 C57 34.9(2) . .
C60 W2 C57 58.2(2) . .
C51 W2 C56 140.4(2) . .
C59 W2 C56 59.0(2) . .
C58 W2 C56 58.4(2) . .
C60 W2 C56 35.0(2) . .
C57 W2 C56 34.0(2) . .
C51 W2 Cl3 130.76(19) . .
C59 W2 Cl3 136.65(17) . .
C58 W2 Cl3 144.31(17) . .
C60 W2 Cl3 100.56(17) . .
C57 W2 Cl3 109.75(17) . .
C56 W2 Cl3 88.34(17) . .
C51 W2 S2 89.79(18) . .
C59 W2 S2 91.36(17) . .
C58 W2 S2 127.66(18) . .
C60 W2 S2 82.86(17) . .
C57 W2 S2 141.05(17) . .
C56 W2 S2 110.59(18) . .
Cl3 W2 S2 73.14(5) . .
C51 W2 Cl4 83.90(18) . .
C59 W2 Cl4 128.19(17) . .
C58 W2 Cl4 91.14(18) . .
C60 W2 Cl4 133.16(18) . .
C57 W2 Cl4 76.97(17) . .
C56 W2 Cl4 99.09(19) . .
Cl3 W2 Cl4 81.04(5) . .
S2 W2 Cl4 139.47(5) . .
C51 W2 Ru2 77.31(18) . .
C59 W2 Ru2 141.98(17) . .
C58 W2 Ru2 159.47(17) . .
C60 W2 Ru2 133.89(17) . .
C57 W2 Ru2 158.74(17) . .
C56 W2 Ru2 142.13(17) . .
Cl3 W2 Ru2 54.99(4) . .
S2 W2 Ru2 54.25(4) . .
Cl4 W2 Ru2 85.38(4) . .
C3 Ru1 C2 89.5(3) . .
C3 Ru1 P1 95.99(18) . .
C2 Ru1 P1 94.29(19) . .
C3 Ru1 S1 95.07(18) . .
C2 Ru1 S1 161.45(19) . .
P1 Ru1 S1 103.05(5) . .
C3 Ru1 Cl1 163.59(19) . .
C2 Ru1 Cl1 96.04(18) . .
P1 Ru1 Cl1 98.96(5) . .
S1 Ru1 Cl1 75.02(5) . .
C3 Ru1 W1 106.75(18) . .
C2 Ru1 W1 104.55(18) . .
P1 Ru1 W1 150.30(4) . .
S1 Ru1 W1 56.93(4) . .
Cl1 Ru1 W1 56.92(4) . .
C52 Ru2 C53 87.7(3) . .
C52 Ru2 P2 98.6(2) . .
C53 Ru2 P2 93.6(2) . .
C52 Ru2 S2 95.5(2) . .
C53 Ru2 S2 161.2(2) . .
P2 Ru2 S2 104.15(6) . .
C52 Ru2 Cl3 165.7(2) . .
C53 Ru2 Cl3 97.11(19) . .
P2 Ru2 Cl3 94.60(5) . .
S2 Ru2 Cl3 75.73(5) . .
C52 Ru2 W2 108.8(2) . .
C53 Ru2 W2 104.09(19) . .
P2 Ru2 W2 147.66(4) . .
S2 Ru2 W2 57.35(4) . .
Cl3 Ru2 W2 56.94(4) . .
Ru1 Cl1 W1 68.05(4) . .
Ru2 Cl3 W2 68.07(4) . .
C11 S1 Ru1 109.70(19) . .
C11 S1 W1 119.2(2) . .
Ru1 S1 W1 68.89(4) . .
C61 S2 Ru2 108.1(2) . .
C61 S2 W2 119.6(2) . .
Ru2 S2 W2 68.40(4) . .
C41 P1 C21 104.1(3) . .
C41 P1 C31 99.4(3) . .
C21 P1 C31 104.7(3) . .
C41 P1 Ru1 119.1(2) . .
C21 P1 Ru1 112.1(2) . .
C31 P1 Ru1 115.66(19) . .
C91 P2 C81 105.0(3) . .
C91 P2 C71 105.0(3) . .
C81 P2 C71 101.5(3) . .
C91 P2 Ru2 111.99(19) . .
C81 P2 Ru2 117.5(2) . .
C71 P2 Ru2 114.57(19) . .
O1 C1 W1 172.6(5) . .
O2 C2 Ru1 178.3(6) . .
O3 C3 Ru1 178.0(6) . .
C7 C6 C10 105.7(5) . .
C7 C6 W1 73.1(3) . .
C10 C6 W1 72.8(4) . .
C7 C6 H6A 126.8 . .
C10 C6 H6A 126.8 . .
W1 C6 H6A 126.8 . .
C8 C7 C6 109.0(6) . .
C8 C7 W1 76.1(3) . .
C6 C7 W1 70.2(3) . .
C8 C7 H7A 125.3 . .
C6 C7 H7A 125.3 . .
W1 C7 H7A 125.3 . .
C9 C8 C7 108.5(5) . .
C9 C8 W1 72.2(3) . .
C7 C8 W1 69.1(3) . .
C9 C8 H8A 125.8 . .
C7 C8 H8A 125.8 . .
W1 C8 H8A 125.8 . .
C8 C9 C10 108.2(6) . .
C8 C9 W1 73.6(3) . .
C10 C9 W1 69.3(3) . .
C8 C9 H9A 125.8 . .
C10 C9 H9A 125.8 . .
W1 C9 H9A 125.8 . .
C9 C10 C6 108.6(6) . .
C9 C10 W1 75.4(4) . .
C6 C10 W1 70.4(3) . .
C9 C10 H10A 125.5 . .
C6 C10 H10A 125.5 . .
W1 C10 H10A 125.5 . .
C12 C11 C16 119.6(6) . .
C12 C11 S1 125.6(5) . .
C16 C11 S1 114.7(5) . .
C11 C12 C13 120.7(6) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.1(6) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.3(6) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 119.7(6) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C26 C21 C22 118.1(6) . .
C26 C21 P1 122.9(5) . .
C22 C21 P1 118.8(5) . .
C23 C22 C21 120.5(7) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C22 120.5(7) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 120.0(7) . .
C25 C24 H24 120 . .
C23 C24 H24 120 . .
C24 C25 C26 119.5(7) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C21 C26 C25 121.3(6) . .
C21 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C36 C31 C32 118.1(5) . .
C36 C31 P1 121.5(4) . .
C32 C31 P1 120.3(4) . .
C33 C32 C31 121.1(6) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 120.2(6) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 119.4(6) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 120.3(6) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.8(6) . .
C31 C36 H36 119.6 . .
C35 C36 H36 119.6 . .
C42 C41 C46 118.6(6) . .
C42 C41 P1 123.8(5) . .
C46 C41 P1 117.2(4) . .
C41 C42 C43 120.6(6) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C44 C43 C42 119.8(6) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C15 C16 C11 120.6(6) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
C45 C44 C43 119.8(7) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C44 C45 C46 121.1(7) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C41 119.9(6) . .
C45 C46 H46 120 . .
C41 C46 H46 120 . .
O51 C51 W2 173.8(6) . .
O52 C52 Ru2 178.5(6) . .
O53 C53 Ru2 177.1(6) . .
C57 C56 C60 108.2(6) . .
C57 C56 W2 72.3(4) . .
C60 C56 W2 68.6(4) . .
C57 C56 H56A 125.9 . .
C60 C56 H56A 125.9 . .
W2 C56 H56A 125.9 . .
C56 C57 C58 109.6(6) . .
C56 C57 W2 73.7(4) . .
C58 C57 W2 68.8(4) . .
C56 C57 H57A 125.2 . .
C58 C57 H57A 125.2 . .
W2 C57 H57A 125.2 . .
C57 C58 C59 106.8(6) . .
C57 C58 W2 76.2(4) . .
C59 C58 W2 69.5(3) . .
C57 C58 H58A 126.3 . .
C59 C58 H58A 126.3 . .
W2 C58 H58A 126.3 . .
C60 C59 C58 107.9(6) . .
C60 C59 W2 74.2(4) . .
C58 C59 W2 73.4(4) . .
C60 C59 H59A 125.7 . .
C58 C59 H59A 125.7 . .
W2 C59 H59A 125.7 . .
C56 C60 C59 107.6(6) . .
C56 C60 W2 76.4(4) . .
C59 C60 W2 69.3(4) . .
C56 C60 H60A 126 . .
C59 C60 H60A 126 . .
W2 C60 H60A 126 . .
C62 C61 C66 120.5(6) . .
C62 C61 S2 123.9(5) . .
C66 C61 S2 115.5(5) . .
C61 C62 C63 119.9(7) . .
C61 C62 H62 120 . .
C63 C62 H62 120 . .
C64 C63 C62 119.2(7) . .
C64 C63 H63 120.4 . .
C62 C63 H63 120.4 . .
C63 C64 C65 120.2(7) . .
C63 C64 H64 119.9 . .
C65 C64 H64 119.9 . .
C66 C65 C64 120.6(7) . .
C66 C65 H65 119.7 . .
C64 C65 H65 119.7 . .
C65 C66 C61 119.6(6) . .
C65 C66 H66 120.2 . .
C61 C66 H66 120.2 . .
C76 C71 C72 118.3(6) . .
C76 C71 P2 122.0(5) . .
C72 C71 P2 119.8(5) . .
C73 C72 C71 120.8(6) . .
C73 C72 H72 119.6 . .
C71 C72 H72 119.6 . .
C72 C73 C74 120.8(6) . .
C72 C73 H73 119.6 . .
C74 C73 H73 119.6 . .
C75 C74 C73 118.3(6) . .
C75 C74 H74 120.8 . .
C73 C74 H74 120.8 . .
C74 C75 C76 121.4(7) . .
C74 C75 H75 119.3 . .
C76 C75 H75 119.3 . .
C71 C76 C75 120.3(6) . .
C71 C76 H76 119.8 . .
C75 C76 H76 119.8 . .
C86 C81 C82 118.9(6) . .
C86 C81 P2 124.5(5) . .
C82 C81 P2 116.5(5) . .
C83 C82 C81 120.5(6) . .
C83 C82 H82 119.8 . .
C81 C82 H82 119.8 . .
C84 C83 C82 118.8(6) . .
C84 C83 H83 120.6 . .
C82 C83 H83 120.6 . .
C85 C84 C83 121.8(6) . .
C85 C84 H84 119.1 . .
C83 C84 H84 119.1 . .
C84 C85 C86 119.7(6) . .
C84 C85 H85 120.2 . .
C86 C85 H85 120.2 . .
C81 C86 C85 120.3(6) . .
C81 C86 H86 119.9 . .
C85 C86 H86 119.9 . .
C92 C91 C96 118.7(6) . .
C92 C91 P2 122.5(5) . .
C96 C91 P2 118.7(5) . .
C93 C92 C91 120.7(6) . .
C93 C92 H92 119.7 . .
C91 C92 H92 119.7 . .
C92 C93 C94 119.9(6) . .
C92 C93 H93 120.1 . .
C94 C93 H93 120.1 . .
C95 C94 C93 120.7(6) . .
C95 C94 H94 119.6 . .
C93 C94 H94 119.6 . .
C94 C95 C96 119.3(6) . .
C94 C95 H95 120.3 . .
C96 C95 H95 120.3 . .
C95 C96 C91 120.7(6) . .
C95 C96 H96 119.6 . .
C91 C96 H96 119.6 . .
C101 Cl10 C101 61.3(8) . 3_585
Cl10 C101 C101 72.5(10) . 3_585
Cl10 C101 Cl10 118.7(8) . 3_585
C101 C101 Cl10 46.2(9) 3_585 3_585
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C1 1.979(7) .
W1 C6 2.253(6) .
W1 C10 2.285(6) .
W1 C7 2.291(6) .
W1 C9 2.363(6) .
W1 C8 2.381(6) .
W1 S1 2.4720(14) .
W1 Cl1 2.4862(15) .
W1 Cl2 2.4905(15) .
W1 Ru1 2.7520(5) .
W2 C51 1.966(7) .
W2 C59 2.228(6) .
W2 C58 2.280(6) .
W2 C60 2.292(7) .
W2 C57 2.375(6) .
W2 C56 2.393(6) .
W2 Cl3 2.4794(15) .
W2 S2 2.4851(16) .
W2 Cl4 2.4894(16) .
W2 Ru2 2.7443(6) .
Ru1 C3 1.855(7) .
Ru1 C2 1.896(7) .
Ru1 P1 2.3847(16) .
Ru1 S1 2.3921(16) .
Ru1 Cl1 2.4316(15) .
Ru2 C52 1.865(7) .
Ru2 C53 1.897(7) .
Ru2 P2 2.3780(17) .
Ru2 S2 2.3955(16) .
Ru2 Cl3 2.4232(15) .
S1 C11 1.800(6) .
S2 C61 1.796(6) .
P1 C41 1.823(6) .
P1 C21 1.829(6) .
P1 C31 1.833(6) .
P2 C91 1.821(6) .
P2 C81 1.823(6) .
P2 C71 1.839(6) .
O1 C1 1.140(7) .
O2 C2 1.132(7) .
O3 C3 1.137(7) .
O51 C51 1.162(7) .
O52 C52 1.139(7) .
O53 C53 1.119(7) .
C6 C7 1.429(8) .
C6 C10 1.434(8) .
C6 H6A 0.98 .
C7 C8 1.403(8) .
C7 H7A 0.98 .
C8 C9 1.397(8) .
C8 H8A 0.98 .
C9 C10 1.411(8) .
C9 H9A 0.98 .
C10 H10A 0.98 .
C11 C12 1.359(8) .
C11 C16 1.388(8) .
C12 C13 1.387(8) .
C12 H12 0.93 .
C13 C14 1.379(9) .
C13 H13 0.93 .
C14 C15 1.381(9) .
C14 H14 0.93 .
C15 C16 1.362(8) .
C15 H15 0.93 .
C21 C26 1.377(8) .
C21 C22 1.390(8) .
C22 C23 1.387(9) .
C22 H22 0.93 .
C23 C24 1.369(9) .
C23 H23 0.93 .
C24 C25 1.367(9) .
C24 H24 0.93 .
C25 C26 1.397(8) .
C25 H25 0.93 .
C26 H26 0.93 .
C31 C36 1.383(7) .
C31 C32 1.396(8) .
C32 C33 1.374(8) .
C32 H32 0.93 .
C33 C34 1.386(8) .
C33 H33 0.93 .
C34 C35 1.374(8) .
C34 H34 0.93 .
C35 C36 1.389(8) .
C35 H35 0.93 .
C36 H36 0.93 .
C41 C42 1.389(8) .
C41 C46 1.401(9) .
C42 C43 1.391(9) .
C42 H42 0.93 .
C43 C44 1.381(10) .
C43 H43 0.93 .
C16 H16 0.93 .
C44 C45 1.372(9) .
C44 H44 0.93 .
C45 C46 1.377(9) .
C45 H45 0.93 .
C46 H46 0.93 .
C56 C57 1.393(9) .
C56 C60 1.413(9) .
C56 H56A 0.98 .
C57 C58 1.400(9) .
C57 H57A 0.98 .
C58 C59 1.433(9) .
C58 H58A 0.98 .
C59 C60 1.413(9) .
C59 H59A 0.98 .
C60 H60A 0.98 .
C61 C62 1.369(9) .
C61 C66 1.391(9) .
C62 C63 1.413(9) .
C62 H62 0.93 .
C63 C64 1.382(10) .
C63 H63 0.93 .
C64 C65 1.384(10) .
C64 H64 0.93 .
C65 C66 1.379(9) .
C65 H65 0.93 .
C66 H66 0.93 .
C71 C76 1.376(8) .
C71 C72 1.391(8) .
C72 C73 1.373(9) .
C72 H72 0.93 .
C73 C74 1.381(9) .
C73 H73 0.93 .
C74 C75 1.368(9) .
C74 H74 0.93 .
C75 C76 1.385(9) .
C75 H75 0.93 .
C76 H76 0.93 .
C81 C86 1.383(8) .
C81 C82 1.410(8) .
C82 C83 1.390(8) .
C82 H82 0.93 .
C83 C84 1.377(9) .
C83 H83 0.93 .
C84 C85 1.368(9) .
C84 H84 0.93 .
C85 C86 1.394(8) .
C85 H85 0.93 .
C86 H86 0.93 .
C91 C92 1.375(8) .
C91 C96 1.400(8) .
C92 C93 1.372(8) .
C92 H92 0.93 .
C93 C94 1.383(9) .
C93 H93 0.93 .
C94 C95 1.366(9) .
C94 H94 0.93 .
C95 C96 1.378(8) .
C95 H95 0.93 .
C96 H96 0.93 .
Cl10 C101 1.477(17) .
Cl10 C101 1.953(17) 3_585
C101 C101 1.80(3) 3_585
C101 Cl10 1.953(17) 3_585
