data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Ioannis Bratsos'
'Ennio Zangrando'
'Barbara Serli'
'Nikos Katsaros'
'Enzo Alessio'

_publ_contact_author_name        'Enzo Alessio'
_publ_contact_author_address     
;
Universita di Trieste
Dipartimento di Scienze Chimiche
Via L Giorgieri 1
Trieste
34127
Italy
;

_publ_contact_author_email       alessi@univ.trieste.it

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
The unprecedented bridging coordination mode of 1,1-cyclobutane
dicarboxylate (mu-cbdc-O,O') stabilized by intramolecular hydrogen bonds
in ruthenium(II) complexes.
;

data_2
_database_code_depnum_ccdc_archive 'CCDC 260065'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis[(fac-tris(dimethylsulfoxide,S)-aquo-(mu-cyclobutane-1,1-dicarboxylato,O,O')
-ruthenium(II)]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H52 O16 Ru2 S6'
_chemical_formula_sum            'C24 H52 O16 Ru2 S6'
_chemical_formula_weight         991.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   8.679(3)
_cell_length_b                   21.728(4)
_cell_length_c                   20.710(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.06(2)
_cell_angle_gamma                90.00
_cell_volume                     3904.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11921
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         30.54
_reflns_number_total             11921
_reflns_number_gt                8614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Xpress'
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'

_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^)+(0.0414P)^2^] 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         11921
_refine_ls_number_parameters     457
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74632(2) 0.113793(8) 0.655025(8) 0.03843(5) Uani 1 1 d D . .
O1W O 0.9167(2) 0.18278(8) 0.64106(9) 0.0520(4) Uani 1 1 d D . .
S1 S 0.54757(7) 0.04801(3) 0.66581(3) 0.04762(13) Uani 1 1 d . . .
S2 S 0.86452(8) 0.05127(3) 0.58341(3) 0.05022(14) Uani 1 1 d . . .
S3 S 0.88736(8) 0.08218(3) 0.74256(3) 0.05041(14) Uani 1 1 d . . .
O11 O 0.5707(2) -0.01157(8) 0.69925(11) 0.0701(6) Uani 1 1 d . . .
O12 O 0.7895(2) 0.04415(9) 0.51909(9) 0.0632(5) Uani 1 1 d . . .
O13 O 1.0090(3) 0.03565(11) 0.73464(10) 0.0810(7) Uani 1 1 d . . .
C1 C 0.3894(3) 0.08575(13) 0.70223(16) 0.0676(8) Uani 1 1 d . . .
H1A H 0.2998 0.0599 0.6992 0.101 Uiso 1 1 calc R . .
H1B H 0.3691 0.1239 0.6803 0.101 Uiso 1 1 calc R . .
H1C H 0.4139 0.0938 0.7468 0.101 Uiso 1 1 calc R . .
C2 C 0.4591(4) 0.03116(14) 0.58923(15) 0.0681(8) Uani 1 1 d . . .
H2A H 0.5344 0.0140 0.5610 0.102 Uiso 1 1 calc R . .
H2B H 0.4182 0.0683 0.5706 0.102 Uiso 1 1 calc R . .
H2C H 0.3771 0.0021 0.5949 0.102 Uiso 1 1 calc R . .
C3 C 1.0566(3) 0.07687(17) 0.57029(16) 0.0764(9) Uani 1 1 d . . .
H3A H 1.1095 0.0472 0.5444 0.115 Uiso 1 1 calc R . .
H3B H 1.1098 0.0814 0.6111 0.115 Uiso 1 1 calc R . .
H3C H 1.0541 0.1158 0.5483 0.115 Uiso 1 1 calc R . .
C4 C 0.9013(5) -0.02531(14) 0.61101(16) 0.0832(10) Uani 1 1 d . . .
H4A H 0.8054 -0.0466 0.6159 0.125 Uiso 1 1 calc R . .
H4B H 0.9554 -0.0239 0.6518 0.125 Uiso 1 1 calc R . .
H4C H 0.9630 -0.0466 0.5801 0.125 Uiso 1 1 calc R . .
C5 C 0.7718(4) 0.05920(16) 0.80832(14) 0.0739(9) Uani 1 1 d . . .
H5A H 0.7174 0.0221 0.7972 0.111 Uiso 1 1 calc R . .
H5B H 0.6992 0.0911 0.8177 0.111 Uiso 1 1 calc R . .
H5C H 0.8365 0.0519 0.8456 0.111 Uiso 1 1 calc R . .
C6 C 0.9808(4) 0.14663(15) 0.78026(16) 0.0792(9) Uani 1 1 d . . .
H6A H 1.0332 0.1333 0.8191 0.119 Uiso 1 1 calc R . .
H6B H 0.9054 0.1772 0.7907 0.119 Uiso 1 1 calc R . .
H6C H 1.0541 0.1639 0.7512 0.119 Uiso 1 1 calc R . .
Ru2 Ru 0.299577(19) 0.344328(8) 0.589725(8) 0.03665(5) Uani 1 1 d D . .
O2W O 0.1357(2) 0.27260(8) 0.60258(9) 0.0498(4) Uani 1 1 d D . .
S4 S 0.49345(7) 0.41209(3) 0.57656(3) 0.04579(13) Uani 1 1 d . . .
S5 S 0.14533(7) 0.40794(3) 0.64697(3) 0.04518(13) Uani 1 1 d . . .
S6 S 0.19157(7) 0.36660(3) 0.49218(3) 0.04640(13) Uani 1 1 d . . .
O14 O 0.4636(2) 0.47889(7) 0.57893(10) 0.0604(5) Uani 1 1 d . . .
O15 O 0.0345(2) 0.44979(9) 0.61426(10) 0.0700(6) Uani 1 1 d . . .
O16 O 0.2685(2) 0.34200(9) 0.43473(8) 0.0601(5) Uani 1 1 d . . .
O1 O 0.7635(2) 0.26160(8) 0.70969(11) 0.0661(5) Uani 1 1 d . . .
O2 O 0.62852(19) 0.17407(7) 0.71699(8) 0.0459(4) Uani 1 1 d . . .
O3 O 0.61354(18) 0.15282(7) 0.58069(8) 0.0448(4) Uani 1 1 d . . .
O4 O 0.7987(2) 0.20130(10) 0.52602(9) 0.0653(5) Uani 1 1 d . . .
O5 O 0.44516(18) 0.28027(7) 0.54678(7) 0.0428(3) Uani 1 1 d . . .
O6 O 0.40995(19) 0.31952(7) 0.67725(8) 0.0466(4) Uani 1 1 d . . .
O7 O 0.2770(2) 0.23761(9) 0.71076(10) 0.0629(5) Uani 1 1 d . . .
O8 O 0.2738(2) 0.20787(8) 0.51752(9) 0.0616(5) Uani 1 1 d . . .
C7 C 0.6473(3) 0.39666(15) 0.63203(17) 0.0787(10) Uani 1 1 d . . .
H7A H 0.7360 0.4203 0.6204 0.118 Uiso 1 1 calc R . .
H7B H 0.6722 0.3536 0.6308 0.118 Uiso 1 1 calc R . .
H7C H 0.6169 0.4077 0.6748 0.118 Uiso 1 1 calc R . .
C8 C 0.5915(3) 0.39673(13) 0.50343(15) 0.0661(8) Uani 1 1 d . . .
H8A H 0.5220 0.4027 0.4674 0.099 Uiso 1 1 calc R . .
H8B H 0.6278 0.3550 0.5037 0.099 Uiso 1 1 calc R . .
H8C H 0.6774 0.4243 0.4998 0.099 Uiso 1 1 calc R . .
C9 C 0.2533(4) 0.45103(17) 0.70469(17) 0.0899(12) Uani 1 1 d . . .
H9A H 0.3140 0.4813 0.6829 0.135 Uiso 1 1 calc R . .
H9B H 0.3201 0.4239 0.7288 0.135 Uiso 1 1 calc R . .
H9C H 0.1844 0.4712 0.7336 0.135 Uiso 1 1 calc R . .
C10 C 0.0329(3) 0.36366(13) 0.70131(13) 0.0641(7) Uani 1 1 d . . .
H10A H -0.0236 0.3908 0.7287 0.096 Uiso 1 1 calc R . .
H10B H 0.0998 0.3381 0.7273 0.096 Uiso 1 1 calc R . .
H10C H -0.0378 0.3382 0.6771 0.096 Uiso 1 1 calc R . .
C11 C 0.1668(4) 0.44692(13) 0.47672(14) 0.0655(8) Uani 1 1 d . . .
H11A H 0.2656 0.4656 0.4704 0.098 Uiso 1 1 calc R . .
H11B H 0.1178 0.4659 0.5128 0.098 Uiso 1 1 calc R . .
H11C H 0.1037 0.4524 0.4386 0.098 Uiso 1 1 calc R . .
C12 C -0.0036(3) 0.34119(16) 0.48883(15) 0.0716(8) Uani 1 1 d . . .
H12A H -0.0491 0.3520 0.4478 0.107 Uiso 1 1 calc R . .
H12B H -0.0601 0.3606 0.5227 0.107 Uiso 1 1 calc R . .
H12C H -0.0069 0.2973 0.4942 0.107 Uiso 1 1 calc R . .
C13 C 0.6503(3) 0.23155(11) 0.72695(11) 0.0455(5) Uani 1 1 d . . .
C14 C 0.5190(3) 0.26308(11) 0.76318(11) 0.0483(5) Uani 1 1 d . . .
C15 C 0.3885(3) 0.27281(10) 0.71348(11) 0.0445(5) Uani 1 1 d . . .
C16 C 0.4751(4) 0.23113(14) 0.82707(12) 0.0651(8) Uani 1 1 d . . .
H16A H 0.3649 0.2261 0.8321 0.078 Uiso 1 1 calc R . .
H16B H 0.5287 0.1926 0.8347 0.078 Uiso 1 1 calc R . .
C17 C 0.5408(5) 0.28347(19) 0.86417(16) 0.1017(13) Uani 1 1 d . . .
H17A H 0.6351 0.2731 0.8876 0.122 Uiso 1 1 calc R . .
H17B H 0.4675 0.3026 0.8927 0.122 Uiso 1 1 calc R . .
C18 C 0.5683(4) 0.32054(13) 0.80286(13) 0.0664(8) Uani 1 1 d . . .
H18A H 0.6749 0.3325 0.7972 0.080 Uiso 1 1 calc R . .
H18B H 0.4998 0.3555 0.7974 0.080 Uiso 1 1 calc R . .
C19 C 0.6634(3) 0.18456(10) 0.53327(11) 0.0458(5) Uani 1 1 d . . .
C20 C 0.5376(3) 0.19968(11) 0.48319(11) 0.0479(5) Uani 1 1 d . . .
C21 C 0.4050(3) 0.23028(10) 0.51834(11) 0.0434(5) Uani 1 1 d . . .
C22 C 0.5901(4) 0.23475(15) 0.42242(12) 0.0708(9) Uani 1 1 d . . .
H22A H 0.5247 0.2694 0.4110 0.085 Uiso 1 1 calc R . .
H22B H 0.6977 0.2468 0.4241 0.085 Uiso 1 1 calc R . .
C23 C 0.5591(7) 0.1784(2) 0.38261(17) 0.1293(18) Uani 1 1 d . . .
H23A H 0.6518 0.1600 0.3657 0.155 Uiso 1 1 calc R . .
H23B H 0.4834 0.1851 0.3483 0.155 Uiso 1 1 calc R . .
C24 C 0.4960(4) 0.14413(15) 0.43926(14) 0.0728(9) Uani 1 1 d . . .
H24A H 0.5525 0.1069 0.4500 0.087 Uiso 1 1 calc R . .
H24B H 0.3862 0.1360 0.4357 0.087 Uiso 1 1 calc R . .
H1W H 0.902(4) 0.1927(14) 0.6013(10) 0.109 Uiso 1 1 d D . .
H2W H 0.884(3) 0.2130(9) 0.6635(16) 0.109 Uiso 1 1 d D . .
H3W H 0.163(4) 0.2568(13) 0.6384(12) 0.109 Uiso 1 1 d D . .
H4W H 0.165(4) 0.2466(10) 0.5734(15) 0.109 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.03779(10) 0.03663(9) 0.04096(9) 0.00302(7) 0.00344(7) 0.00206(7)
O1W 0.0439(10) 0.0524(9) 0.0598(11) 0.0048(9) 0.0049(8) -0.0075(8)
S1 0.0481(3) 0.0387(3) 0.0563(3) 0.0047(3) 0.0050(3) -0.0039(2)
S2 0.0512(4) 0.0520(3) 0.0475(3) -0.0025(3) 0.0036(3) 0.0121(3)
S3 0.0518(4) 0.0545(3) 0.0448(3) 0.0040(3) -0.0014(3) 0.0098(3)
O11 0.0778(14) 0.0446(9) 0.0878(15) 0.0210(10) 0.0030(11) -0.0051(9)
O12 0.0681(13) 0.0711(12) 0.0501(10) -0.0131(9) -0.0059(9) 0.0147(10)
O13 0.0782(15) 0.0950(16) 0.0695(13) -0.0065(12) -0.0121(11) 0.0453(12)
C1 0.0485(16) 0.0614(16) 0.094(2) -0.0049(16) 0.0185(15) -0.0081(12)
C2 0.0627(19) 0.0704(18) 0.0709(18) -0.0076(15) -0.0064(14) -0.0154(14)
C3 0.0489(17) 0.107(3) 0.0738(19) -0.0242(18) 0.0131(14) 0.0089(16)
C4 0.120(3) 0.0609(17) 0.0689(19) 0.0011(16) 0.0083(19) 0.0373(19)
C5 0.083(2) 0.086(2) 0.0523(15) 0.0188(16) 0.0047(15) 0.0032(17)
C6 0.083(2) 0.080(2) 0.073(2) -0.0008(17) -0.0309(17) -0.0069(18)
Ru2 0.03567(9) 0.03405(8) 0.04028(9) 0.00110(7) 0.00223(6) -0.00008(6)
O2W 0.0467(10) 0.0466(9) 0.0564(10) 0.0024(8) 0.0055(8) -0.0106(7)
S4 0.0418(3) 0.0374(3) 0.0583(3) 0.0068(3) 0.0025(2) -0.0027(2)
S5 0.0418(3) 0.0449(3) 0.0490(3) -0.0051(3) 0.0055(2) 0.0020(2)
S6 0.0474(3) 0.0493(3) 0.0424(3) 0.0013(3) -0.0005(2) 0.0061(2)
O14 0.0671(12) 0.0355(8) 0.0789(13) 0.0030(9) 0.0073(10) -0.0026(8)
O15 0.0712(13) 0.0692(12) 0.0701(12) 0.0146(10) 0.0165(10) 0.0305(10)
O16 0.0704(13) 0.0649(11) 0.0452(9) -0.0016(8) 0.0063(8) 0.0127(9)
O1 0.0592(12) 0.0468(9) 0.0927(15) -0.0052(10) 0.0132(10) -0.0073(8)
O2 0.0483(9) 0.0387(8) 0.0510(9) -0.0020(7) 0.0075(7) -0.0001(7)
O3 0.0450(9) 0.0435(8) 0.0459(8) 0.0089(7) 0.0014(7) 0.0030(7)
O4 0.0556(12) 0.0839(14) 0.0567(11) 0.0188(10) 0.0074(9) -0.0079(10)
O5 0.0445(9) 0.0353(7) 0.0487(9) -0.0014(7) 0.0027(7) 0.0041(6)
O6 0.0499(10) 0.0448(8) 0.0450(8) 0.0066(7) -0.0034(7) -0.0030(7)
O7 0.0565(12) 0.0578(10) 0.0743(13) 0.0204(10) -0.0021(9) -0.0087(9)
O8 0.0589(12) 0.0579(11) 0.0680(12) -0.0163(9) 0.0043(9) -0.0096(9)
C7 0.0484(17) 0.081(2) 0.105(3) 0.0305(19) -0.0233(16) -0.0183(15)
C8 0.0611(18) 0.0563(15) 0.082(2) 0.0041(15) 0.0275(15) -0.0049(13)
C9 0.071(2) 0.100(2) 0.100(3) -0.062(2) 0.0104(18) -0.0096(18)
C10 0.0672(19) 0.0660(16) 0.0598(16) 0.0075(14) 0.0221(14) 0.0109(14)
C11 0.082(2) 0.0593(16) 0.0553(15) 0.0094(13) -0.0007(14) 0.0207(14)
C12 0.0504(17) 0.102(2) 0.0617(17) -0.0015(16) -0.0107(13) -0.0045(16)
C13 0.0485(14) 0.0426(12) 0.0452(12) 0.0016(10) -0.0026(10) 0.0049(10)
C14 0.0628(16) 0.0433(12) 0.0388(11) 0.0004(10) 0.0003(10) 0.0085(11)
C15 0.0495(14) 0.0423(11) 0.0419(11) 0.0004(10) 0.0063(10) 0.0070(10)
C16 0.084(2) 0.0691(18) 0.0425(13) 0.0083(13) 0.0093(13) 0.0194(15)
C17 0.132(4) 0.123(3) 0.0495(17) -0.012(2) 0.001(2) -0.018(3)
C18 0.086(2) 0.0576(16) 0.0547(15) -0.0142(13) -0.0142(14) 0.0159(15)
C19 0.0572(15) 0.0398(11) 0.0407(11) -0.0030(10) 0.0055(10) 0.0075(10)
C20 0.0604(15) 0.0449(12) 0.0385(11) -0.0006(10) 0.0020(10) 0.0078(10)
C21 0.0539(14) 0.0379(11) 0.0383(11) 0.0030(9) -0.0024(9) 0.0032(10)
C22 0.088(2) 0.084(2) 0.0407(13) 0.0121(14) 0.0134(14) 0.0243(17)
C23 0.192(5) 0.147(4) 0.0484(19) -0.020(2) 0.011(3) 0.002(4)
C24 0.090(2) 0.0698(18) 0.0577(16) -0.0265(15) -0.0110(15) 0.0185(16)

_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
Ru1 O3 2.0861(16) . ?
Ru1 O2 2.1110(16) . ?
Ru1 O1W 2.1288(17) . ?
Ru1 S1 2.2545(8) . ?
Ru1 S2 2.2703(7) . ?
Ru1 S3 2.2747(8) . ?
S1 O11 1.4799(19) . ?
S1 C1 1.779(3) . ?
S1 C2 1.787(3) . ?
S2 O12 1.4798(19) . ?
S2 C3 1.783(3) . ?
S2 C4 1.786(3) . ?
S3 O13 1.473(2) . ?
S3 C5 1.778(3) . ?
S3 C6 1.790(3) . ?
Ru2 O5 2.0896(15) . ?
Ru2 O6 2.1047(16) . ?
Ru2 O2W 2.1303(16) . ?
Ru2 S4 2.2561(8) . ?
Ru2 S6 2.2635(8) . ?
Ru2 S5 2.2731(7) . ?
S4 O14 1.4754(17) . ?
S4 C7 1.777(3) . ?
S4 C8 1.782(3) . ?
S5 O15 1.4791(19) . ?
S5 C9 1.773(3) . ?
S5 C10 1.784(3) . ?
S6 O16 1.4754(18) . ?
S6 C12 1.782(3) . ?
S6 C11 1.787(3) . ?
O1 C13 1.238(3) . ?
O2 C13 1.279(3) . ?
O3 C19 1.282(3) . ?
O4 C19 1.241(3) . ?
O5 C21 1.281(3) . ?
O6 C15 1.278(3) . ?
O7 C15 1.234(3) . ?
O8 C21 1.238(3) . ?
C13 C14 1.537(3) . ?
C14 C15 1.531(3) . ?
C14 C16 1.548(3) . ?
C14 C18 1.551(4) . ?
C16 C17 1.481(5) . ?
C17 C18 1.526(4) . ?
C19 C20 1.528(3) . ?
C20 C21 1.525(3) . ?
C20 C22 1.547(4) . ?
C20 C24 1.550(4) . ?
C22 C23 1.497(5) . ?
C23 C24 1.502(5) . ?

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
O3 Ru1 O2 85.94(6) . . ?
O3 Ru1 O1W 89.37(7) . . ?
O2 Ru1 O1W 89.49(7) . . ?
O3 Ru1 S1 85.28(5) . . ?
O2 Ru1 S1 87.31(5) . . ?
O1W Ru1 S1 173.94(5) . . ?
O3 Ru1 S2 90.64(5) . . ?
O2 Ru1 S2 176.59(5) . . ?
O1W Ru1 S2 90.53(6) . . ?
S1 Ru1 S2 92.36(3) . . ?
O3 Ru1 S3 173.06(5) . . ?
O2 Ru1 S3 87.84(5) . . ?
O1W Ru1 S3 87.48(6) . . ?
S1 Ru1 S3 97.53(3) . . ?
S2 Ru1 S3 95.57(3) . . ?
O11 S1 C1 107.69(14) . . ?
O11 S1 C2 106.76(14) . . ?
C1 S1 C2 98.53(16) . . ?
O11 S1 Ru1 120.23(9) . . ?
C1 S1 Ru1 110.34(10) . . ?
C2 S1 Ru1 111.04(10) . . ?
O12 S2 C3 107.00(14) . . ?
O12 S2 C4 105.29(14) . . ?
C3 S2 C4 100.20(18) . . ?
O12 S2 Ru1 117.01(8) . . ?
C3 S2 Ru1 110.36(11) . . ?
C4 S2 Ru1 115.38(11) . . ?
O13 S3 C5 107.95(15) . . ?
O13 S3 C6 105.39(16) . . ?
C5 S3 C6 98.23(17) . . ?
O13 S3 Ru1 119.64(9) . . ?
C5 S3 Ru1 113.11(11) . . ?
C6 S3 Ru1 110.14(11) . . ?
O5 Ru2 O6 85.81(6) . . ?
O5 Ru2 O2W 88.65(7) . . ?
O6 Ru2 O2W 89.96(7) . . ?
O5 Ru2 S4 85.70(5) . . ?
O6 Ru2 S4 86.71(5) . . ?
O2W Ru2 S4 173.64(5) . . ?
O5 Ru2 S6 90.36(5) . . ?
O6 Ru2 S6 176.16(5) . . ?
O2W Ru2 S6 90.09(5) . . ?
S4 Ru2 S6 92.87(3) . . ?
O5 Ru2 S5 173.52(5) . . ?
O6 Ru2 S5 88.25(5) . . ?
O2W Ru2 S5 88.77(5) . . ?
S4 Ru2 S5 96.55(3) . . ?
S6 Ru2 S5 95.59(3) . . ?
O14 S4 C7 107.11(14) . . ?
O14 S4 C8 107.41(12) . . ?
C7 S4 C8 98.58(17) . . ?
O14 S4 Ru2 120.42(8) . . ?
C7 S4 Ru2 110.61(10) . . ?
C8 S4 Ru2 110.45(10) . . ?
O15 S5 C9 108.39(16) . . ?
O15 S5 C10 105.17(13) . . ?
C9 S5 C10 98.50(17) . . ?
O15 S5 Ru2 121.29(9) . . ?
C9 S5 Ru2 111.32(11) . . ?
C10 S5 Ru2 109.59(10) . . ?
O16 S6 C12 107.49(14) . . ?
O16 S6 C11 105.31(12) . . ?
C12 S6 C11 100.63(16) . . ?
O16 S6 Ru2 117.14(8) . . ?
C12 S6 Ru2 110.26(10) . . ?
C11 S6 Ru2 114.54(10) . . ?
C13 O2 Ru1 129.19(15) . . ?
C19 O3 Ru1 126.45(16) . . ?
C21 O5 Ru2 126.80(15) . . ?
C15 O6 Ru2 129.80(16) . . ?
O1 C13 O2 125.8(2) . . ?
O1 C13 C14 120.4(2) . . ?
O2 C13 C14 113.9(2) . . ?
C15 C14 C13 106.23(18) . . ?
C15 C14 C16 116.5(2) . . ?
C13 C14 C16 114.4(2) . . ?
C15 C14 C18 116.0(2) . . ?
C13 C14 C18 114.7(2) . . ?
C16 C14 C18 88.7(2) . . ?
O7 C15 O6 126.0(2) . . ?
O7 C15 C14 121.0(2) . . ?
O6 C15 C14 113.0(2) . . ?
C17 C16 C14 90.0(2) . . ?
C16 C17 C18 92.2(2) . . ?
C17 C18 C14 88.3(2) . . ?
O4 C19 O3 125.7(2) . . ?
O4 C19 C20 121.4(2) . . ?
O3 C19 C20 112.8(2) . . ?
C21 C20 C19 107.81(18) . . ?
C21 C20 C22 114.2(2) . . ?
C19 C20 C22 116.1(2) . . ?
C21 C20 C24 116.7(2) . . ?
C19 C20 C24 112.8(2) . . ?
C22 C20 C24 88.6(2) . . ?
O8 C21 O5 125.6(2) . . ?
O8 C21 C20 121.6(2) . . ?
O5 C21 C20 112.8(2) . . ?
C23 C22 C20 89.6(3) . . ?
C22 C23 C24 92.3(2) . . ?
C23 C24 C20 89.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 S1 O11 160.30(12) . . . . ?
O2 Ru1 S1 O11 -113.55(12) . . . . ?
O1W Ru1 S1 O11 -171.7(5) . . . . ?
S2 Ru1 S1 O11 69.85(11) . . . . ?
S3 Ru1 S1 O11 -26.09(11) . . . . ?
O3 Ru1 S1 C1 -73.47(13) . . . . ?
O2 Ru1 S1 C1 12.68(13) . . . . ?
O1W Ru1 S1 C1 -45.5(5) . . . . ?
S2 Ru1 S1 C1 -163.92(12) . . . . ?
S3 Ru1 S1 C1 100.15(12) . . . . ?
O3 Ru1 S1 C2 34.72(12) . . . . ?
O2 Ru1 S1 C2 120.87(12) . . . . ?
O1W Ru1 S1 C2 62.7(5) . . . . ?
S2 Ru1 S1 C2 -55.73(12) . . . . ?
S3 Ru1 S1 C2 -151.66(12) . . . . ?
O3 Ru1 S2 O12 -16.39(11) . . . . ?
O2 Ru1 S2 O12 -15.4(8) . . . . ?
O1W Ru1 S2 O12 -105.77(12) . . . . ?
S1 Ru1 S2 O12 68.91(10) . . . . ?
S3 Ru1 S2 O12 166.71(10) . . . . ?
O3 Ru1 S2 C3 106.24(14) . . . . ?
O2 Ru1 S2 C3 107.2(8) . . . . ?
O1W Ru1 S2 C3 16.86(14) . . . . ?
S1 Ru1 S2 C3 -168.46(13) . . . . ?
S3 Ru1 S2 C3 -70.66(13) . . . . ?
O3 Ru1 S2 C4 -141.11(16) . . . . ?
O2 Ru1 S2 C4 -140.1(8) . . . . ?
O1W Ru1 S2 C4 129.52(16) . . . . ?
S1 Ru1 S2 C4 -55.81(15) . . . . ?
S3 Ru1 S2 C4 42.00(15) . . . . ?
O3 Ru1 S3 O13 -152.4(4) . . . . ?
O2 Ru1 S3 O13 -178.86(13) . . . . ?
O1W Ru1 S3 O13 -89.27(14) . . . . ?
S1 Ru1 S3 O13 94.15(13) . . . . ?
S2 Ru1 S3 O13 1.02(13) . . . . ?
O3 Ru1 S3 C5 78.7(4) . . . . ?
O2 Ru1 S3 C5 52.22(13) . . . . ?
O1W Ru1 S3 C5 141.80(14) . . . . ?
S1 Ru1 S3 C5 -34.78(13) . . . . ?
S2 Ru1 S3 C5 -127.91(13) . . . . ?
O3 Ru1 S3 C6 -30.1(4) . . . . ?
O2 Ru1 S3 C6 -56.58(15) . . . . ?
O1W Ru1 S3 C6 33.01(15) . . . . ?
S1 Ru1 S3 C6 -143.58(14) . . . . ?
S2 Ru1 S3 C6 123.29(14) . . . . ?
O5 Ru2 S4 O14 161.45(11) . . . . ?
O6 Ru2 S4 O14 -112.51(11) . . . . ?
O2W Ru2 S4 O14 -171.1(5) . . . . ?
S6 Ru2 S4 O14 71.31(10) . . . . ?
S5 Ru2 S4 O14 -24.65(10) . . . . ?
O5 Ru2 S4 C7 -72.72(15) . . . . ?
O6 Ru2 S4 C7 13.31(15) . . . . ?
O2W Ru2 S4 C7 -45.3(5) . . . . ?
S6 Ru2 S4 C7 -162.87(14) . . . . ?
S5 Ru2 S4 C7 101.17(14) . . . . ?
O5 Ru2 S4 C8 35.35(12) . . . . ?
O6 Ru2 S4 C8 121.39(12) . . . . ?
O2W Ru2 S4 C8 62.8(5) . . . . ?
S6 Ru2 S4 C8 -54.79(12) . . . . ?
S5 Ru2 S4 C8 -150.75(11) . . . . ?
O5 Ru2 S5 O15 -162.4(4) . . . . ?
O6 Ru2 S5 O15 174.09(12) . . . . ?
O2W Ru2 S5 O15 -95.91(12) . . . . ?
S4 Ru2 S5 O15 87.61(11) . . . . ?
S6 Ru2 S5 O15 -5.94(11) . . . . ?
O5 Ru2 S5 C9 68.3(4) . . . . ?
O6 Ru2 S5 C9 44.78(16) . . . . ?
O2W Ru2 S5 C9 134.77(16) . . . . ?
S4 Ru2 S5 C9 -41.71(15) . . . . ?
S6 Ru2 S5 C9 -135.26(15) . . . . ?
O5 Ru2 S5 C10 -39.6(4) . . . . ?
O6 Ru2 S5 C10 -63.13(12) . . . . ?
O2W Ru2 S5 C10 26.87(12) . . . . ?
S4 Ru2 S5 C10 -149.62(11) . . . . ?
S6 Ru2 S5 C10 116.84(12) . . . . ?
O5 Ru2 S6 O16 -10.95(10) . . . . ?
O6 Ru2 S6 O16 -8.9(7) . . . . ?
O2W Ru2 S6 O16 -99.60(11) . . . . ?
S4 Ru2 S6 O16 74.76(10) . . . . ?
S5 Ru2 S6 O16 171.63(9) . . . . ?
O5 Ru2 S6 C12 112.35(13) . . . . ?
O6 Ru2 S6 C12 114.4(7) . . . . ?
O2W Ru2 S6 C12 23.71(13) . . . . ?
S4 Ru2 S6 C12 -161.93(12) . . . . ?
S5 Ru2 S6 C12 -65.06(13) . . . . ?
O5 Ru2 S6 C11 -135.02(12) . . . . ?
O6 Ru2 S6 C11 -132.9(7) . . . . ?
O2W Ru2 S6 C11 136.33(13) . . . . ?
S4 Ru2 S6 C11 -49.31(12) . . . . ?
S5 Ru2 S6 C11 47.56(12) . . . . ?
O3 Ru1 O2 C13 -78.4(2) . . . . ?
O1W Ru1 O2 C13 11.0(2) . . . . ?
S1 Ru1 O2 C13 -163.88(19) . . . . ?
S2 Ru1 O2 C13 -79.4(8) . . . . ?
S3 Ru1 O2 C13 98.48(19) . . . . ?
O2 Ru1 O3 C19 115.73(18) . . . . ?
O1W Ru1 O3 C19 26.19(18) . . . . ?
S1 Ru1 O3 C19 -156.64(17) . . . . ?
S2 Ru1 O3 C19 -64.33(17) . . . . ?
S3 Ru1 O3 C19 89.2(4) . . . . ?
O6 Ru2 O5 C21 115.06(18) . . . . ?
O2W Ru2 O5 C21 25.00(18) . . . . ?
S4 Ru2 O5 C21 -157.93(17) . . . . ?
S6 Ru2 O5 C21 -65.08(17) . . . . ?
S5 Ru2 O5 C21 91.5(4) . . . . ?
O5 Ru2 O6 C15 -79.75(19) . . . . ?
O2W Ru2 O6 C15 8.90(19) . . . . ?
S4 Ru2 O6 C15 -165.67(19) . . . . ?
S6 Ru2 O6 C15 -81.8(7) . . . . ?
S5 Ru2 O6 C15 97.67(19) . . . . ?
Ru1 O2 C13 O1 -12.8(4) . . . . ?
Ru1 O2 C13 C14 166.53(14) . . . . ?
O1 C13 C14 C15 102.0(3) . . . . ?
O2 C13 C14 C15 -77.4(2) . . . . ?
O1 C13 C14 C16 -128.0(3) . . . . ?
O2 C13 C14 C16 52.6(3) . . . . ?
O1 C13 C14 C18 -27.5(3) . . . . ?
O2 C13 C14 C18 153.1(2) . . . . ?
Ru2 O6 C15 O7 -14.6(4) . . . . ?
Ru2 O6 C15 C14 165.17(14) . . . . ?
C13 C14 C15 O7 100.2(3) . . . . ?
C16 C14 C15 O7 -28.6(3) . . . . ?
C18 C14 C15 O7 -131.1(3) . . . . ?
C13 C14 C15 O6 -79.6(2) . . . . ?
C16 C14 C15 O6 151.6(2) . . . . ?
C18 C14 C15 O6 49.1(3) . . . . ?
C15 C14 C16 C17 -125.1(3) . . . . ?
C13 C14 C16 C17 110.1(3) . . . . ?
C18 C14 C16 C17 -6.5(3) . . . . ?
C14 C16 C17 C18 6.6(3) . . . . ?
C16 C17 C18 C14 -6.6(3) . . . . ?
C15 C14 C18 C17 125.4(3) . . . . ?
C13 C14 C18 C17 -110.1(3) . . . . ?
C16 C14 C18 C17 6.3(3) . . . . ?
Ru1 O3 C19 O4 -5.6(3) . . . . ?
Ru1 O3 C19 C20 173.09(13) . . . . ?
O4 C19 C20 C21 -127.5(2) . . . . ?
O3 C19 C20 C21 53.8(2) . . . . ?
O4 C19 C20 C22 2.1(3) . . . . ?
O3 C19 C20 C22 -176.6(2) . . . . ?
O4 C19 C20 C24 102.2(3) . . . . ?
O3 C19 C20 C24 -76.5(3) . . . . ?
Ru2 O5 C21 O8 -8.4(3) . . . . ?
Ru2 O5 C21 C20 170.78(13) . . . . ?
C19 C20 C21 O8 -120.4(2) . . . . ?
C22 C20 C21 O8 109.0(3) . . . . ?
C24 C20 C21 O8 7.7(3) . . . . ?
C19 C20 C21 O5 60.4(2) . . . . ?
C22 C20 C21 O5 -70.2(3) . . . . ?
C24 C20 C21 O5 -171.5(2) . . . . ?
C21 C20 C22 C23 -122.7(3) . . . . ?
C19 C20 C22 C23 110.9(3) . . . . ?
C24 C20 C22 C23 -3.9(3) . . . . ?
C20 C22 C23 C24 4.0(3) . . . . ?
C22 C23 C24 C20 -4.0(3) . . . . ?
C21 C20 C24 C23 120.4(3) . . . . ?
C19 C20 C24 C23 -114.0(3) . . . . ?
C22 C20 C24 C23 3.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.089

data_4
_database_code_depnum_ccdc_archive 'CCDC 260066'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis[tris(dimethylsulfoxide,S)-amino-(mu-cyclobutane-1,1-dicarboxylato)
-ruthenium(II)] methanol solvated
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H54 N2 O14 Ru2 S6, 2(C H4 O), 2(C0.50 H2 O0.50)'
_chemical_formula_sum            'C27 H66 N2 O17 Ru2 S6'
_chemical_formula_weight         1085.32

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.132(3)
_cell_length_b                   11.097(4)
_cell_length_c                   11.975(4)
_cell_angle_alpha                94.01(3)
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                119.68(3)
_cell_volume                     1226.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.7338
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12929
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4468
_reflns_number_gt                3205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Xpress'
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'

_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^)+(0.1395P)^2^+0.3381P] 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         4468
_refine_ls_number_parameters     251
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.43038(6) 0.60861(5) 0.26294(5) 0.0527(3) Uani 1 1 d . . .
N1 N 0.4362(7) 0.4363(6) 0.1807(5) 0.0578(14) Uani 1 1 d . . .
H1A H 0.5188 0.4405 0.2188 0.087 Uiso 1 1 calc R . .
H1B H 0.4339 0.4415 0.1048 0.087 Uiso 1 1 calc R . .
H1C H 0.3584 0.3530 0.1832 0.087 Uiso 1 1 calc R . .
S1 S 0.4421(2) 0.79214(18) 0.37985(16) 0.0575(5) Uani 1 1 d . . .
S2 S 0.5673(2) 0.74501(18) 0.15707(16) 0.0600(5) Uani 1 1 d . . .
S3 S 0.2273(2) 0.54866(19) 0.12443(16) 0.0604(5) Uani 1 1 d . . .
O11 O 0.5376(7) 0.9390(5) 0.3676(5) 0.0717(14) Uani 1 1 d . . .
O12 O 0.5675(7) 0.6676(6) 0.0512(5) 0.0764(16) Uani 1 1 d . . .
O13 O 0.2002(7) 0.6632(6) 0.0953(5) 0.0743(15) Uani 1 1 d . . .
C1 C 0.4990(10) 0.7882(8) 0.5290(7) 0.070(2) Uani 1 1 d . . .
H1D H 0.5943 0.7988 0.5469 0.105 Uiso 1 1 calc R . .
H1E H 0.4294 0.6975 0.5442 0.105 Uiso 1 1 calc R . .
H1F H 0.5047 0.8661 0.5785 0.105 Uiso 1 1 calc R . .
C2 C 0.2711(10) 0.7696(11) 0.3725(8) 0.079(2) Uani 1 1 d . . .
H2A H 0.2841 0.8485 0.4266 0.119 Uiso 1 1 calc R . .
H2B H 0.2106 0.6800 0.3943 0.119 Uiso 1 1 calc R . .
H2C H 0.2241 0.7680 0.2926 0.119 Uiso 1 1 calc R . .
C3 C 0.7515(10) 0.8603(10) 0.2410(8) 0.081(2) Uani 1 1 d . . .
H3A H 0.7901 0.8041 0.2745 0.122 Uiso 1 1 calc R . .
H3B H 0.7579 0.9262 0.3042 0.122 Uiso 1 1 calc R . .
H3C H 0.8077 0.9140 0.1904 0.122 Uiso 1 1 calc R . .
C4 C 0.5290(12) 0.8761(9) 0.1095(9) 0.083(3) Uani 1 1 d . . .
H4A H 0.5959 0.9315 0.0662 0.124 Uiso 1 1 calc R . .
H4B H 0.5409 0.9393 0.1778 0.124 Uiso 1 1 calc R . .
H4C H 0.4294 0.8286 0.0585 0.124 Uiso 1 1 calc R . .
C5 C 0.0682(8) 0.4158(9) 0.1519(8) 0.070(2) Uani 1 1 d . . .
H5A H -0.0141 0.3797 0.0817 0.106 Uiso 1 1 calc R . .
H5B H 0.0501 0.4565 0.2169 0.106 Uiso 1 1 calc R . .
H5C H 0.0807 0.3378 0.1722 0.106 Uiso 1 1 calc R . .
C6 C 0.2094(10) 0.4567(9) -0.0118(7) 0.074(2) Uani 1 1 d . . .
H6A H 0.1162 0.4276 -0.0673 0.111 Uiso 1 1 calc R . .
H6B H 0.2145 0.3726 -0.0002 0.111 Uiso 1 1 calc R . .
H6C H 0.2878 0.5193 -0.0429 0.111 Uiso 1 1 calc R . .
O1 O 0.2339(6) 0.2637(5) 0.2939(5) 0.0685(13) Uani 1 1 d . . .
O2 O 0.3142(5) 0.4876(5) 0.3703(4) 0.0575(11) Uani 1 1 d . . .
O3 O 0.6145(5) 0.6614(4) 0.4013(4) 0.0525(10) Uani 1 1 d . . .
O4 O 0.7023(7) 0.5357(8) 0.3415(5) 0.090(2) Uani 1 1 d . . .
C7 C 0.7028(8) 0.6199(7) 0.4143(6) 0.0561(16) Uani 1 1 d . . .
C9 C 0.2476(7) 0.3543(7) 0.3685(6) 0.0530(15) Uani 1 1 d . . .
C8 C 0.1783(7) 0.3140(7) 0.4673(6) 0.0535(15) Uani 1 1 d . . .
C10 C 0.0744(8) 0.1534(8) 0.4574(7) 0.0651(18) Uani 1 1 d . . .
H10A H 0.0340 0.0966 0.3766 0.078 Uiso 1 1 calc R . .
H10B H 0.1151 0.1113 0.5124 0.078 Uiso 1 1 calc R . .
C11 C -0.0285(11) 0.1869(10) 0.4976(10) 0.088(3) Uani 1 1 d . . .
H11A H -0.0187 0.1921 0.5823 0.106 Uiso 1 1 calc R . .
H11B H -0.1309 0.1247 0.4504 0.106 Uiso 1 1 calc R . .
C12 C 0.0510(8) 0.3366(9) 0.4641(7) 0.0670(19) Uani 1 1 d . . .
H12A H 0.0027 0.3405 0.3857 0.080 Uiso 1 1 calc R . .
H12B H 0.0748 0.4169 0.5245 0.080 Uiso 1 1 calc R . .
O1M O 0.8312(8) 0.4103(8) 0.2602(7) 0.096(2) Uani 1 1 d . . .
H1M H 0.8005 0.4567 0.2894 0.144 Uiso 1 1 calc R . .
C1M C 0.7197(12) 0.2679(13) 0.2204(12) 0.111(4) Uani 1 1 d . . .
H2M H 0.7478 0.2185 0.1707 0.167 Uiso 1 1 calc R . .
H3M H 0.6317 0.2623 0.1752 0.167 Uiso 1 1 calc R . .
H4M H 0.7015 0.2233 0.2876 0.167 Uiso 1 1 calc R . .
O2M O 0.1199(19) -0.0259(16) 0.2030(15) 0.145(7) Uani 0.50 1 d PRU . .
H8M H 0.1538 0.0611 0.2302 0.218 Uiso 0.50 1 d PR . .
C2M C 0.2015(19) -0.0132(16) 0.1269(15) 0.108(7) Uani 0.50 1 d PU . .
H5M H 0.1763 0.0282 0.0629 0.162 Uiso 0.50 1 calc PR . .
H6M H 0.1814 -0.1072 0.0948 0.162 Uiso 0.50 1 calc PR . .
H7M H 0.3045 0.0483 0.1693 0.162 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru 0.0602(4) 0.0442(4) 0.0587(4) 0.0176(2) 0.0154(3) 0.0309(3)
N1 0.071(4) 0.050(3) 0.061(3) 0.018(3) 0.019(3) 0.037(3)
S1 0.0707(11) 0.0491(9) 0.0644(10) 0.0181(7) 0.0211(9) 0.0385(8)
S2 0.0699(11) 0.0482(9) 0.0618(10) 0.0182(7) 0.0183(9) 0.0304(8)
S3 0.0675(11) 0.0548(10) 0.0628(11) 0.0192(8) 0.0121(8) 0.0367(9)
O11 0.098(4) 0.047(3) 0.085(4) 0.022(2) 0.043(3) 0.041(3)
O12 0.103(4) 0.059(3) 0.065(3) 0.018(2) 0.037(3) 0.035(3)
O13 0.088(4) 0.066(3) 0.075(3) 0.019(3) 0.006(3) 0.051(3)
C1 0.091(6) 0.061(4) 0.066(4) 0.017(3) 0.020(4) 0.045(4)
C2 0.085(6) 0.090(6) 0.084(6) 0.020(4) 0.030(5) 0.059(5)
C3 0.074(5) 0.077(5) 0.073(5) 0.026(4) 0.025(4) 0.022(4)
C4 0.114(7) 0.070(5) 0.092(6) 0.050(5) 0.045(6) 0.058(5)
C5 0.058(4) 0.067(5) 0.077(5) 0.023(4) 0.011(4) 0.029(4)
C6 0.078(5) 0.062(5) 0.070(5) 0.014(4) 0.009(4) 0.032(4)
O1 0.085(4) 0.050(3) 0.077(3) 0.020(2) 0.030(3) 0.036(3)
O2 0.061(3) 0.045(2) 0.065(3) 0.023(2) 0.014(2) 0.028(2)
O3 0.064(3) 0.044(2) 0.054(3) 0.0135(18) 0.015(2) 0.032(2)
O4 0.090(4) 0.113(5) 0.080(4) -0.017(3) -0.001(3) 0.077(4)
C7 0.060(4) 0.050(3) 0.070(4) 0.023(3) 0.025(3) 0.033(3)
C9 0.053(4) 0.049(3) 0.062(4) 0.020(3) 0.014(3) 0.030(3)
C8 0.056(4) 0.048(3) 0.058(4) 0.017(3) 0.017(3) 0.027(3)
C10 0.064(4) 0.054(4) 0.072(5) 0.020(3) 0.022(4) 0.026(3)
C11 0.076(6) 0.080(6) 0.106(7) 0.024(5) 0.031(5) 0.037(5)
C12 0.064(4) 0.069(5) 0.071(5) 0.023(4) 0.017(4) 0.037(4)
O1M 0.111(5) 0.103(5) 0.116(5) 0.028(4) 0.046(4) 0.079(5)
C1M 0.092(7) 0.099(8) 0.132(10) -0.015(7) 0.021(7) 0.051(7)
O2M 0.156(10) 0.111(9) 0.161(11) 0.016(7) 0.056(8) 0.062(8)
C2M 0.135(11) 0.090(9) 0.118(10) 0.005(7) 0.055(8) 0.067(8)

_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 O2 2.091(5) . ?
Ru O3 2.118(5) . ?
Ru N1 2.126(5) . ?
Ru S3 2.242(2) . ?
Ru S2 2.247(2) . ?
Ru S1 2.320(2) . ?
S1 O11 1.481(5) . ?
S1 C1 1.772(8) . ?
S1 C2 1.773(9) . ?
S2 O12 1.482(5) . ?
S2 C3 1.782(9) . ?
S2 C4 1.801(8) . ?
S3 O13 1.492(5) . ?
S3 C5 1.776(8) . ?
S3 C6 1.780(9) . ?
O1 C9 1.223(8) . ?
O2 C9 1.282(8) . ?
O3 C7 1.262(8) . ?
O4 C7 1.230(9) . ?
C7 C8 1.541(10) 2_666 ?
C9 C8 1.525(9) . ?
C8 C7 1.541(10) 2_666 ?
C8 C10 1.549(10) . ?
C8 C12 1.551(10) . ?
C10 C11 1.524(12) . ?
C11 C12 1.581(12) . ?
O1M C1M 1.399(13) . ?
C2M O2M 1.3881 . ?

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
O2 Ru O3 84.47(18) . . ?
O2 Ru N1 92.3(2) . . ?
O3 Ru N1 90.3(2) . . ?
O2 Ru S3 92.14(15) . . ?
O3 Ru S3 176.41(13) . . ?
N1 Ru S3 91.07(18) . . ?
O2 Ru S2 176.50(14) . . ?
O3 Ru S2 92.12(14) . . ?
N1 Ru S2 88.48(17) . . ?
S3 Ru S2 91.26(8) . . ?
O2 Ru S1 82.97(14) . . ?
O3 Ru S1 81.69(13) . . ?
N1 Ru S1 171.00(17) . . ?
S3 Ru S1 96.74(8) . . ?
S2 Ru S1 95.78(7) . . ?
O11 S1 C1 106.5(4) . . ?
O11 S1 C2 107.4(4) . . ?
C1 S1 C2 99.7(5) . . ?
O11 S1 Ru 118.0(2) . . ?
C1 S1 Ru 109.4(3) . . ?
C2 S1 Ru 114.0(3) . . ?
O12 S2 C3 106.7(4) . . ?
O12 S2 C4 105.9(4) . . ?
C3 S2 C4 98.9(5) . . ?
O12 S2 Ru 115.6(2) . . ?
C3 S2 Ru 112.4(3) . . ?
C4 S2 Ru 115.7(3) . . ?
O13 S3 C5 106.2(4) . . ?
O13 S3 C6 105.2(4) . . ?
C5 S3 C6 98.7(4) . . ?
O13 S3 Ru 118.4(3) . . ?
C5 S3 Ru 113.3(3) . . ?
C6 S3 Ru 113.0(3) . . ?
C9 O2 Ru 132.5(5) . . ?
C7 O3 Ru 132.5(4) . . ?
O4 C7 O3 126.0(7) . . ?
O4 C7 C8 119.1(6) . 2_666 ?
O3 C7 C8 114.9(6) . 2_666 ?
O1 C9 O2 125.1(6) . . ?
O1 C9 C8 121.1(6) . . ?
O2 C9 C8 113.8(6) . . ?
C9 C8 C7 109.4(6) . 2_666 ?
C9 C8 C10 116.0(6) . . ?
C7 C8 C10 110.7(6) 2_666 . ?
C9 C8 C12 116.5(6) . . ?
C7 C8 C12 114.0(6) 2_666 . ?
C10 C8 C12 89.0(5) . . ?
C11 C10 C8 89.1(6) . . ?
C10 C11 C12 88.8(6) . . ?
C8 C12 C11 87.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru S1 O11 170.9(3) . . . . ?
O3 Ru S1 O11 85.5(3) . . . . ?
N1 Ru S1 O11 112.2(11) . . . . ?
S3 Ru S1 O11 -97.8(3) . . . . ?
S2 Ru S1 O11 -5.8(3) . . . . ?
O2 Ru S1 C1 49.0(4) . . . . ?
O3 Ru S1 C1 -36.4(4) . . . . ?
N1 Ru S1 C1 -9.7(11) . . . . ?
S3 Ru S1 C1 140.3(3) . . . . ?
S2 Ru S1 C1 -127.7(3) . . . . ?
O2 Ru S1 C2 -61.7(4) . . . . ?
O3 Ru S1 C2 -147.1(4) . . . . ?
N1 Ru S1 C2 -120.4(11) . . . . ?
S3 Ru S1 C2 29.7(4) . . . . ?
S2 Ru S1 C2 121.6(4) . . . . ?
O2 Ru S2 O12 123(2) . . . . ?
O3 Ru S2 O12 109.9(3) . . . . ?
N1 Ru S2 O12 19.7(3) . . . . ?
S3 Ru S2 O12 -71.3(3) . . . . ?
S1 Ru S2 O12 -168.2(3) . . . . ?
O2 Ru S2 C3 0(2) . . . . ?
O3 Ru S2 C3 -12.9(4) . . . . ?
N1 Ru S2 C3 -103.1(4) . . . . ?
S3 Ru S2 C3 165.9(4) . . . . ?
S1 Ru S2 C3 69.0(4) . . . . ?
O2 Ru S2 C4 -113(2) . . . . ?
O3 Ru S2 C4 -125.5(4) . . . . ?
N1 Ru S2 C4 144.3(4) . . . . ?
S3 Ru S2 C4 53.3(4) . . . . ?
S1 Ru S2 C4 -43.6(4) . . . . ?
O2 Ru S3 O13 117.3(3) . . . . ?
O3 Ru S3 O13 98.0(19) . . . . ?
N1 Ru S3 O13 -150.4(3) . . . . ?
S2 Ru S3 O13 -61.9(3) . . . . ?
S1 Ru S3 O13 34.1(3) . . . . ?
O2 Ru S3 C5 -7.9(4) . . . . ?
O3 Ru S3 C5 -27.2(19) . . . . ?
N1 Ru S3 C5 84.4(4) . . . . ?
S2 Ru S3 C5 172.9(3) . . . . ?
S1 Ru S3 C5 -91.1(3) . . . . ?
O2 Ru S3 C6 -119.1(3) . . . . ?
O3 Ru S3 C6 -138.4(19) . . . . ?
N1 Ru S3 C6 -26.8(3) . . . . ?
S2 Ru S3 C6 61.7(3) . . . . ?
S1 Ru S3 C6 157.7(3) . . . . ?
O3 Ru O2 C9 -102.6(6) . . . . ?
N1 Ru O2 C9 -12.5(6) . . . . ?
S3 Ru O2 C9 78.6(6) . . . . ?
S2 Ru O2 C9 -116(2) . . . . ?
S1 Ru O2 C9 175.2(6) . . . . ?
O2 Ru O3 C7 103.1(6) . . . . ?
N1 Ru O3 C7 10.8(6) . . . . ?
S3 Ru O3 C7 122.5(18) . . . . ?
S2 Ru O3 C7 -77.6(5) . . . . ?
S1 Ru O3 C7 -173.2(6) . . . . ?
Ru O3 C7 O4 2.4(11) . . . . ?
Ru O3 C7 C8 -178.9(4) . . . 2_666 ?
Ru O2 C9 O1 -3.1(11) . . . . ?
Ru O2 C9 C8 179.4(4) . . . . ?
O1 C9 C8 C7 118.1(7) . . . 2_666 ?
O2 C9 C8 C7 -64.3(7) . . . 2_666 ?
O1 C9 C8 C10 -8.0(10) . . . . ?
O2 C9 C8 C10 169.6(6) . . . . ?
O1 C9 C8 C12 -110.8(8) . . . . ?
O2 C9 C8 C12 66.8(8) . . . . ?
C9 C8 C10 C11 -138.1(7) . . . . ?
C7 C8 C10 C11 96.5(7) 2_666 . . . ?
C12 C8 C10 C11 -18.8(6) . . . . ?
C8 C10 C11 C12 18.5(6) . . . . ?
C9 C8 C12 C11 136.9(7) . . . . ?
C7 C8 C12 C11 -94.1(7) 2_666 . . . ?
C10 C8 C12 C11 18.2(6) . . . . ?
C10 C11 C12 C8 -18.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.893
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.155