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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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data_LT41
_database_code_depnum_ccdc_archive 'CCDC 922667'
#TrackingRef 'LT41.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 Cl2 N3 O Ru S'
_chemical_formula_weight         567.52
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   12.1626(9)
_cell_length_b                   12.8067(9)
_cell_length_c                   17.0022(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.213(2)
_cell_angle_gamma                90.00
_cell_volume                     2500.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12910
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      28.36
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8264
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      173(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  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_standards_number         n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12910
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6189
_reflns_number_gt                4969
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'
_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^)+(0.0489P)^2^+1.5128P] 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       none
_refine_ls_number_reflns         6189
_refine_ls_number_parameters     297
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Ru1 Ru 0.130708(18) 0.125356(16) 0.823641(13) 0.02797(7) Uani 1 1 d . . .
S1 S 0.20095(6) 0.23501(6) 0.73945(5) 0.03572(16) Uani 1 1 d . . .
Cl2 Cl 0.02429(6) 0.03113(6) 0.70012(4) 0.03896(16) Uani 1 1 d . . .
Cl3 Cl 0.40602(6) 0.45468(6) 0.65480(5) 0.04192(18) Uani 1 1 d . . .
O1 O 0.6212(4) 0.1208(3) 0.7199(3) 0.0586(10) Uiso 0.65 1 d P . .
O2 O 0.5702(8) 0.0811(7) 0.6851(6) 0.070(2) Uiso 0.35 1 d P . .
N1 N 0.27992(19) 0.03698(17) 0.82591(14) 0.0298(5) Uani 1 1 d . . .
N2 N 0.3555(2) 0.08390(19) 0.78909(16) 0.0352(5) Uani 1 1 d D . .
H2A H 0.4306(14) 0.051(2) 0.799(2) 0.050(10) Uiso 1 1 d D . .
N3 N 0.4028(2) 0.2136(2) 0.71410(17) 0.0404(6) Uani 1 1 d D . .
H3A H 0.4762(17) 0.184(3) 0.714(2) 0.066(12) Uiso 1 1 d D . .
H3B H 0.394(3) 0.2833(12) 0.690(2) 0.064(12) Uiso 1 1 d D . .
C1 C 0.1510(3) -0.1568(2) 0.8676(2) 0.0424(7) Uani 1 1 d . . .
H1 H 0.1051 -0.1320 0.8142 0.051 Uiso 1 1 calc R . .
C2 C 0.1069(3) -0.2298(2) 0.9079(2) 0.0479(8) Uani 1 1 d . . .
H2 H 0.0304 -0.2559 0.8815 0.058 Uiso 1 1 calc R . .
C3 C 0.1723(3) -0.2673(2) 0.9878(2) 0.0408(7) Uani 1 1 d . . .
C4 C 0.1297(3) -0.3432(3) 1.0312(3) 0.0548(10) Uani 1 1 d . . .
H4 H 0.0532 -0.3702 1.0068 0.066 Uiso 1 1 calc R . .
C5 C 0.1969(4) -0.3777(3) 1.1071(3) 0.0621(12) Uani 1 1 d . . .
H5 H 0.1668 -0.4289 1.1350 0.075 Uiso 1 1 calc R . .
C6 C 0.3085(4) -0.3399(3) 1.1448(3) 0.0647(11) Uani 1 1 d . . .
H6 H 0.3543 -0.3650 1.1981 0.078 Uiso 1 1 calc R . .
C7 C 0.3527(4) -0.2666(3) 1.1054(2) 0.0572(9) Uani 1 1 d . . .
H7 H 0.4293 -0.2406 1.1315 0.069 Uiso 1 1 calc R . .
C8 C 0.2856(3) -0.2288(2) 1.02608(19) 0.0374(6) Uani 1 1 d . . .
C9 C 0.3309(3) -0.1555(2) 0.98281(19) 0.0368(6) Uani 1 1 d . . .
H9 H 0.4085 -0.1312 1.0074 0.044 Uiso 1 1 calc R . .
C10 C 0.2652(2) -0.1185(2) 0.90596(18) 0.0323(6) Uani 1 1 d . . .
C11 C 0.3221(3) -0.0476(2) 0.86464(19) 0.0370(6) Uani 1 1 d . . .
H11 H 0.3986 -0.0659 0.8665 0.044 Uiso 1 1 calc R . .
C12 C 0.3283(2) 0.1737(2) 0.74801(17) 0.0313(6) Uani 1 1 d . . .
C13 C -0.1029(3) 0.0033(3) 0.8548(2) 0.0547(9) Uani 1 1 d . . .
H13A H -0.0729 -0.0619 0.8843 0.082 Uiso 1 1 calc R . .
H13B H -0.1259 -0.0085 0.7946 0.082 Uiso 1 1 calc R . .
H13C H -0.1706 0.0266 0.8693 0.082 Uiso 1 1 calc R . .
C14 C -0.0094(3) 0.0858(3) 0.8799(2) 0.0412(7) Uani 1 1 d . . .
C15 C 0.0989(3) 0.0664(2) 0.93867(18) 0.0386(7) Uani 1 1 d . . .
H15 H 0.1134 0.0007 0.9661 0.046 Uiso 1 1 calc R . .
C16 C 0.1885(3) 0.1433(2) 0.95850(18) 0.0390(7) Uani 1 1 d . . .
H16 H 0.2630 0.1267 0.9968 0.047 Uiso 1 1 calc R . .
C17 C 0.1687(3) 0.2436(2) 0.92244(18) 0.0377(6) Uani 1 1 d . . .
C18 C 0.0571(3) 0.2624(2) 0.86173(19) 0.0379(7) Uani 1 1 d . . .
H18 H 0.0406 0.3290 0.8358 0.045 Uiso 1 1 calc R . .
C19 C -0.0275(3) 0.1855(2) 0.84002(19) 0.0407(7) Uani 1 1 d . . .
H19 H -0.0994 0.1993 0.7975 0.049 Uiso 1 1 calc R . .
C20 C 0.2596(3) 0.3284(3) 0.9432(2) 0.0487(8) Uani 1 1 d . . .
H20 H 0.2503 0.3681 0.8908 0.058 Uiso 1 1 calc R . .
C21 C 0.3838(3) 0.2873(3) 0.9750(3) 0.0613(10) Uani 1 1 d . . .
H21A H 0.3971 0.2510 1.0280 0.092 Uiso 1 1 calc R . .
H21B H 0.4384 0.3459 0.9832 0.092 Uiso 1 1 calc R . .
H21C H 0.3961 0.2387 0.9341 0.092 Uiso 1 1 calc R . .
C22 C 0.2353(4) 0.4046(3) 1.0055(3) 0.0764(14) Uani 1 1 d . . .
H22A H 0.1569 0.4338 0.9813 0.115 Uiso 1 1 calc R . .
H22B H 0.2927 0.4613 1.0177 0.115 Uiso 1 1 calc R . .
H22C H 0.2410 0.3674 1.0570 0.115 Uiso 1 1 calc R . .
C23 C 0.6511(8) 0.0848(8) 0.6468(5) 0.0523(19) Uiso 0.50 1 d P . .
C24 C 0.606(2) 0.0386(18) 0.6411(14) 0.083(6) Uiso 0.25 1 d P . .
C25 C 0.6611(16) 0.1249(15) 0.6616(12) 0.058(4) Uiso 0.25 1 d P . .
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 0.02485(12) 0.02917(12) 0.02896(12) -0.00140(8) 0.00760(8) 0.00645(8)
S1 0.0327(4) 0.0336(4) 0.0403(4) 0.0066(3) 0.0113(3) 0.0084(3)
Cl2 0.0390(4) 0.0378(4) 0.0359(4) -0.0071(3) 0.0066(3) 0.0034(3)
Cl3 0.0292(3) 0.0406(4) 0.0567(5) 0.0001(3) 0.0151(3) -0.0054(3)
N1 0.0284(12) 0.0291(11) 0.0325(12) 0.0016(9) 0.0110(10) 0.0046(9)
N2 0.0299(12) 0.0370(12) 0.0430(14) 0.0076(11) 0.0178(11) 0.0085(10)
N3 0.0388(14) 0.0395(14) 0.0468(15) 0.0102(12) 0.0194(12) 0.0067(11)
C1 0.0332(16) 0.0427(16) 0.0432(17) -0.0005(14) 0.0015(13) 0.0025(13)
C2 0.0292(15) 0.0378(16) 0.073(2) -0.0067(16) 0.0111(16) -0.0037(12)
C3 0.0379(16) 0.0288(14) 0.064(2) -0.0039(13) 0.0281(16) 0.0025(12)
C4 0.054(2) 0.0355(16) 0.093(3) -0.0057(18) 0.049(2) -0.0034(15)
C5 0.093(3) 0.0404(18) 0.082(3) 0.0093(18) 0.067(3) 0.0063(19)
C6 0.092(3) 0.056(2) 0.054(2) 0.0138(18) 0.036(2) 0.000(2)
C7 0.069(2) 0.054(2) 0.046(2) 0.0116(16) 0.0157(18) -0.0065(18)
C8 0.0403(16) 0.0351(15) 0.0400(16) 0.0020(12) 0.0174(13) 0.0017(12)
C9 0.0290(14) 0.0361(14) 0.0430(17) 0.0047(12) 0.0085(13) -0.0016(11)
C10 0.0306(14) 0.0283(13) 0.0399(15) 0.0018(11) 0.0142(12) 0.0057(10)
C11 0.0304(15) 0.0391(15) 0.0443(17) 0.0065(12) 0.0162(13) 0.0101(11)
C12 0.0307(14) 0.0327(14) 0.0294(13) 0.0000(11) 0.0084(11) 0.0036(11)
C13 0.0377(18) 0.067(2) 0.065(2) 0.0007(18) 0.0238(17) -0.0066(16)
C14 0.0358(16) 0.0517(17) 0.0411(17) -0.0047(14) 0.0191(14) 0.0053(13)
C15 0.0413(17) 0.0447(17) 0.0339(15) 0.0029(12) 0.0179(13) 0.0090(13)
C16 0.0367(16) 0.0494(18) 0.0290(14) -0.0048(12) 0.0084(12) 0.0119(13)
C17 0.0387(16) 0.0394(15) 0.0320(15) -0.0092(12) 0.0078(12) 0.0085(12)
C18 0.0379(16) 0.0355(15) 0.0398(16) -0.0037(12) 0.0122(13) 0.0160(12)
C19 0.0324(15) 0.0505(18) 0.0397(16) -0.0032(13) 0.0127(13) 0.0146(13)
C20 0.052(2) 0.0391(17) 0.0479(19) -0.0113(14) 0.0064(16) 0.0004(14)
C21 0.046(2) 0.065(2) 0.064(2) -0.014(2) 0.0051(18) -0.0059(17)
C22 0.072(3) 0.066(3) 0.080(3) -0.040(2) 0.010(2) 0.005(2)
_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 N1 2.128(2) . ?
Ru1 C18 2.164(3) . ?
Ru1 C19 2.174(3) . ?
Ru1 C16 2.178(3) . ?
Ru1 C17 2.195(3) . ?
Ru1 C15 2.246(3) . ?
Ru1 C14 2.268(3) . ?
Ru1 S1 2.3571(8) . ?
Ru1 Cl2 2.3985(7) . ?
S1 C12 1.700(3) . ?
O1 O2 0.867(9) . ?
O1 C25 1.239(18) . ?
O1 C23 1.479(9) . ?
O1 C24 1.66(2) . ?
O2 C24 1.12(2) . ?
O2 C23 1.346(12) . ?
O2 C25 1.41(2) . ?
N1 C11 1.284(3) . ?
N1 N2 1.406(3) . ?
N2 C12 1.330(4) . ?
N2 H2A 0.970(2) . ?
N3 C12 1.326(4) . ?
N3 H3A 0.970(2) . ?
N3 H3B 0.970(2) . ?
C1 C2 1.369(5) . ?
C1 C10 1.414(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(5) . ?
C2 H2 0.9500 . ?
C3 C8 1.406(4) . ?
C3 C4 1.417(5) . ?
C4 C5 1.354(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.455(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.508(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(4) . ?
C14 C19 1.427(5) . ?
C15 C16 1.425(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.409(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(4) . ?
C17 C20 1.505(5) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.522(5) . ?
C20 C22 1.538(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 0.568(18) . ?
C23 C24 0.79(2) . ?
C24 C25 1.28(3) . ?
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
N1 Ru1 C18 149.34(11) . . ?
N1 Ru1 C19 166.27(11) . . ?
C18 Ru1 C19 37.20(12) . . ?
N1 Ru1 C16 93.39(10) . . ?
C18 Ru1 C16 67.75(11) . . ?
C19 Ru1 C16 79.65(12) . . ?
N1 Ru1 C17 112.91(10) . . ?
C18 Ru1 C17 38.30(11) . . ?
C19 Ru1 C17 68.29(12) . . ?
C16 Ru1 C17 37.59(11) . . ?
N1 Ru1 C15 101.29(10) . . ?
C18 Ru1 C15 78.76(11) . . ?
C19 Ru1 C15 66.04(11) . . ?
C16 Ru1 C15 37.54(12) . . ?
C17 Ru1 C15 67.59(12) . . ?
N1 Ru1 C14 128.90(10) . . ?
C18 Ru1 C14 67.21(12) . . ?
C19 Ru1 C14 37.41(12) . . ?
C16 Ru1 C14 66.86(12) . . ?
C17 Ru1 C14 80.20(12) . . ?
C15 Ru1 C14 35.84(11) . . ?
N1 Ru1 S1 81.41(6) . . ?
C18 Ru1 S1 88.11(9) . . ?
C19 Ru1 S1 112.33(9) . . ?
C16 Ru1 S1 121.36(9) . . ?
C17 Ru1 S1 91.52(9) . . ?
C15 Ru1 S1 158.43(9) . . ?
C14 Ru1 S1 149.49(9) . . ?
N1 Ru1 Cl2 87.69(6) . . ?
C18 Ru1 Cl2 120.85(8) . . ?
C19 Ru1 Cl2 92.58(9) . . ?
C16 Ru1 Cl2 150.36(9) . . ?
C17 Ru1 Cl2 159.12(8) . . ?
C15 Ru1 Cl2 113.29(9) . . ?
C14 Ru1 Cl2 89.60(9) . . ?
S1 Ru1 Cl2 88.11(3) . . ?
C12 S1 Ru1 100.09(10) . . ?
O2 O1 C25 81.9(11) . . ?
O2 O1 C23 64.0(8) . . ?
C25 O1 C23 21.9(8) . . ?
O2 O1 C24 38.2(10) . . ?
C25 O1 C24 49.7(11) . . ?
C23 O1 C24 28.4(7) . . ?
O1 O2 C24 113.2(16) . . ?
O1 O2 C23 80.7(9) . . ?
C24 O2 C23 36.0(12) . . ?
O1 O2 C25 60.6(10) . . ?
C24 O2 C25 59.6(14) . . ?
C23 O2 C25 23.6(7) . . ?
C11 N1 N2 112.3(2) . . ?
C11 N1 Ru1 130.74(19) . . ?
N2 N1 Ru1 116.32(16) . . ?
C12 N2 N1 121.1(2) . . ?
C12 N2 H2A 122(2) . . ?
N1 N2 H2A 117(2) . . ?
C12 N3 H3A 127(2) . . ?
C12 N3 H3B 122(2) . . ?
H3A N3 H3B 110(3) . . ?
C2 C1 C10 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C10 C1 H1 120.2 . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C8 C3 C2 118.8(3) . . ?
C8 C3 C4 118.1(3) . . ?
C2 C3 C4 123.1(3) . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C9 118.9(3) . . ?
C3 C8 C7 119.5(3) . . ?
C9 C8 C7 121.6(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C1 119.7(3) . . ?
C9 C10 C11 117.0(3) . . ?
C1 C10 C11 123.0(3) . . ?
N1 C11 C10 126.9(3) . . ?
N1 C11 H11 116.5 . . ?
C10 C11 H11 116.5 . . ?
N3 C12 N2 118.3(2) . . ?
N3 C12 S1 121.2(2) . . ?
N2 C12 S1 120.4(2) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.6(3) . . ?
C15 C14 C13 121.7(3) . . ?
C19 C14 C13 120.6(3) . . ?
C15 C14 Ru1 71.20(17) . . ?
C19 C14 Ru1 67.71(16) . . ?
C13 C14 Ru1 129.7(2) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 Ru1 72.96(17) . . ?
C16 C15 Ru1 68.65(16) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
Ru1 C15 H15 131.9 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 Ru1 71.85(16) . . ?
C15 C16 Ru1 73.80(17) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
Ru1 C16 H16 127.0 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C20 123.2(3) . . ?
C18 C17 C20 119.8(3) . . ?
C16 C17 Ru1 70.56(16) . . ?
C18 C17 Ru1 69.69(15) . . ?
C20 C17 Ru1 129.1(2) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 Ru1 71.77(16) . . ?
C17 C18 Ru1 72.00(15) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
Ru1 C18 H18 129.3 . . ?
C18 C19 C14 121.7(3) . . ?
C18 C19 Ru1 71.03(16) . . ?
C14 C19 Ru1 74.89(16) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
Ru1 C19 H19 126.9 . . ?
C17 C20 C21 113.6(3) . . ?
C17 C20 C22 109.1(3) . . ?
C21 C20 C22 111.6(3) . . ?
C17 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 140(3) . . ?
C25 C23 O2 84(2) . . ?
C24 C23 O2 56.2(17) . . ?
C25 C23 O1 55(2) . . ?
C24 C23 O1 89.0(18) . . ?
O2 C23 O1 35.4(4) . . ?
C23 C24 O2 88(2) . . ?
C23 C24 C25 16.5(14) . . ?
O2 C24 C25 71.5(15) . . ?
C23 C24 O1 62.6(16) . . ?
O2 C24 O1 28.6(8) . . ?
C25 C24 O1 47.6(11) . . ?
C23 C25 O1 103(3) . . ?
C23 C25 C24 23(2) . . ?
O1 C25 C24 82.7(14) . . ?
C23 C25 O2 72(2) . . ?
O1 C25 O2 37.5(6) . . ?
C24 C25 O2 48.9(11) . . ?
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
N1 Ru1 S1 C12 -5.70(12) . . . . ?
C18 Ru1 S1 C12 145.40(13) . . . . ?
C19 Ru1 S1 C12 174.35(13) . . . . ?
C16 Ru1 S1 C12 83.04(13) . . . . ?
C17 Ru1 S1 C12 107.24(12) . . . . ?
C15 Ru1 S1 C12 93.3(2) . . . . ?
C14 Ru1 S1 C12 -179.63(19) . . . . ?
Cl2 Ru1 S1 C12 -93.64(10) . . . . ?
C25 O1 O2 C24 29.0(16) . . . . ?
C23 O1 O2 C24 15.7(15) . . . . ?
C25 O1 O2 C23 13.3(10) . . . . ?
C24 O1 O2 C23 -15.7(15) . . . . ?
C23 O1 O2 C25 -13.3(10) . . . . ?
C24 O1 O2 C25 -29.0(16) . . . . ?
C18 Ru1 N1 C11 105.7(3) . . . . ?
C19 Ru1 N1 C11 -3.2(6) . . . . ?
C16 Ru1 N1 C11 55.8(3) . . . . ?
C17 Ru1 N1 C11 89.0(3) . . . . ?
C15 Ru1 N1 C11 18.7(3) . . . . ?
C14 Ru1 N1 C11 -7.0(3) . . . . ?
S1 Ru1 N1 C11 177.0(3) . . . . ?
Cl2 Ru1 N1 C11 -94.6(3) . . . . ?
C18 Ru1 N1 N2 -64.2(3) . . . . ?
C19 Ru1 N1 N2 -173.1(4) . . . . ?
C16 Ru1 N1 N2 -114.1(2) . . . . ?
C17 Ru1 N1 N2 -80.9(2) . . . . ?
C15 Ru1 N1 N2 -151.16(19) . . . . ?
C14 Ru1 N1 N2 -176.84(18) . . . . ?
S1 Ru1 N1 N2 7.11(18) . . . . ?
Cl2 Ru1 N1 N2 95.55(18) . . . . ?
C11 N1 N2 C12 -178.3(3) . . . . ?
Ru1 N1 N2 C12 -6.5(3) . . . . ?
C10 C1 C2 C3 0.8(5) . . . . ?
C1 C2 C3 C8 -0.5(5) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C8 C3 C4 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C2 C3 C8 C9 -1.2(4) . . . . ?
C4 C3 C8 C9 178.1(3) . . . . ?
C2 C3 C8 C7 -179.1(3) . . . . ?
C4 C3 C8 C7 0.2(4) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C6 C7 C8 C9 -177.8(3) . . . . ?
C3 C8 C9 C10 2.5(4) . . . . ?
C7 C8 C9 C10 -179.6(3) . . . . ?
C8 C9 C10 C1 -2.2(4) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
C2 C1 C10 C9 0.5(4) . . . . ?
C2 C1 C10 C11 174.7(3) . . . . ?
N2 N1 C11 C10 -176.7(3) . . . . ?
Ru1 N1 C11 C10 13.1(5) . . . . ?
C9 C10 C11 N1 -136.4(3) . . . . ?
C1 C10 C11 N1 49.3(5) . . . . ?
N1 N2 C12 N3 -179.5(3) . . . . ?
N1 N2 C12 S1 0.4(4) . . . . ?
Ru1 S1 C12 N3 -175.3(2) . . . . ?
Ru1 S1 C12 N2 4.8(2) . . . . ?
N1 Ru1 C14 C15 46.5(2) . . . . ?
C18 Ru1 C14 C15 -102.8(2) . . . . ?
C19 Ru1 C14 C15 -132.0(3) . . . . ?
C16 Ru1 C14 C15 -28.25(18) . . . . ?
C17 Ru1 C14 C15 -65.06(19) . . . . ?
S1 Ru1 C14 C15 -141.17(17) . . . . ?
Cl2 Ru1 C14 C15 133.25(18) . . . . ?
N1 Ru1 C14 C19 178.53(16) . . . . ?
C18 Ru1 C14 C19 29.22(18) . . . . ?
C16 Ru1 C14 C19 103.7(2) . . . . ?
C17 Ru1 C14 C19 66.92(19) . . . . ?
C15 Ru1 C14 C19 132.0(3) . . . . ?
S1 Ru1 C14 C19 -9.2(3) . . . . ?
Cl2 Ru1 C14 C19 -94.77(18) . . . . ?
N1 Ru1 C14 C13 -69.5(3) . . . . ?
C18 Ru1 C14 C13 141.2(3) . . . . ?
C19 Ru1 C14 C13 112.0(4) . . . . ?
C16 Ru1 C14 C13 -144.3(3) . . . . ?
C17 Ru1 C14 C13 178.9(3) . . . . ?
C15 Ru1 C14 C13 -116.1(4) . . . . ?
S1 Ru1 C14 C13 102.8(3) . . . . ?
Cl2 Ru1 C14 C13 17.2(3) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C16 176.6(3) . . . . ?
Ru1 C14 C15 C16 51.0(2) . . . . ?
C19 C14 C15 Ru1 -50.9(2) . . . . ?
C13 C14 C15 Ru1 125.7(3) . . . . ?
N1 Ru1 C15 C14 -144.82(18) . . . . ?
C18 Ru1 C15 C14 66.45(19) . . . . ?
C19 Ru1 C15 C14 29.61(19) . . . . ?
C16 Ru1 C15 C14 134.4(3) . . . . ?
C17 Ru1 C15 C14 104.9(2) . . . . ?
S1 Ru1 C15 C14 120.0(2) . . . . ?
Cl2 Ru1 C15 C14 -52.47(19) . . . . ?
N1 Ru1 C15 C16 80.75(17) . . . . ?
C18 Ru1 C15 C16 -67.97(18) . . . . ?
C19 Ru1 C15 C16 -104.81(19) . . . . ?
C17 Ru1 C15 C16 -29.56(17) . . . . ?
C14 Ru1 C15 C16 -134.4(3) . . . . ?
S1 Ru1 C15 C16 -14.4(3) . . . . ?
Cl2 Ru1 C15 C16 173.11(14) . . . . ?
C14 C15 C16 C17 3.3(4) . . . . ?
Ru1 C15 C16 C17 56.2(2) . . . . ?
C14 C15 C16 Ru1 -52.9(2) . . . . ?
N1 Ru1 C16 C17 124.21(18) . . . . ?
C18 Ru1 C16 C17 -30.86(18) . . . . ?
C19 Ru1 C16 C17 -67.72(19) . . . . ?
C15 Ru1 C16 C17 -131.6(3) . . . . ?
C14 Ru1 C16 C17 -104.6(2) . . . . ?
S1 Ru1 C16 C17 42.2(2) . . . . ?
Cl2 Ru1 C16 C17 -144.51(16) . . . . ?
N1 Ru1 C16 C15 -104.16(17) . . . . ?
C18 Ru1 C16 C15 100.77(19) . . . . ?
C19 Ru1 C16 C15 63.91(18) . . . . ?
C17 Ru1 C16 C15 131.6(3) . . . . ?
C14 Ru1 C16 C15 27.05(17) . . . . ?
S1 Ru1 C16 C15 173.84(14) . . . . ?
Cl2 Ru1 C16 C15 -12.9(3) . . . . ?
C15 C16 C17 C18 -3.4(4) . . . . ?
Ru1 C16 C17 C18 53.7(2) . . . . ?
C15 C16 C17 C20 178.2(3) . . . . ?
Ru1 C16 C17 C20 -124.6(3) . . . . ?
C15 C16 C17 Ru1 -57.1(2) . . . . ?
N1 Ru1 C17 C16 -63.7(2) . . . . ?
C18 Ru1 C17 C16 130.0(3) . . . . ?
C19 Ru1 C17 C16 101.5(2) . . . . ?
C15 Ru1 C17 C16 29.52(18) . . . . ?
C14 Ru1 C17 C16 64.57(19) . . . . ?
S1 Ru1 C17 C16 -144.98(17) . . . . ?
Cl2 Ru1 C17 C16 126.3(2) . . . . ?
N1 Ru1 C17 C18 166.33(17) . . . . ?
C19 Ru1 C17 C18 -28.46(18) . . . . ?
C16 Ru1 C17 C18 -130.0(3) . . . . ?
C15 Ru1 C17 C18 -100.5(2) . . . . ?
C14 Ru1 C17 C18 -65.44(19) . . . . ?
S1 Ru1 C17 C18 85.02(18) . . . . ?
Cl2 Ru1 C17 C18 -3.7(4) . . . . ?
N1 Ru1 C17 C20 53.9(3) . . . . ?
C18 Ru1 C17 C20 -112.5(4) . . . . ?
C19 Ru1 C17 C20 -140.9(3) . . . . ?
C16 Ru1 C17 C20 117.5(3) . . . . ?
C15 Ru1 C17 C20 147.0(3) . . . . ?
C14 Ru1 C17 C20 -177.9(3) . . . . ?
S1 Ru1 C17 C20 -27.5(3) . . . . ?
Cl2 Ru1 C17 C20 -116.1(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C20 C17 C18 C19 178.7(3) . . . . ?
Ru1 C17 C18 C19 54.4(2) . . . . ?
C16 C17 C18 Ru1 -54.1(2) . . . . ?
C20 C17 C18 Ru1 124.3(3) . . . . ?
N1 Ru1 C18 C19 -158.19(19) . . . . ?
C16 Ru1 C18 C19 -102.6(2) . . . . ?
C17 Ru1 C18 C19 -132.9(3) . . . . ?
C15 Ru1 C18 C19 -64.98(19) . . . . ?
C14 Ru1 C18 C19 -29.37(18) . . . . ?
S1 Ru1 C18 C19 132.23(18) . . . . ?
Cl2 Ru1 C18 C19 45.6(2) . . . . ?
N1 Ru1 C18 C17 -25.3(3) . . . . ?
C19 Ru1 C18 C17 132.9(3) . . . . ?
C16 Ru1 C18 C17 30.33(18) . . . . ?
C15 Ru1 C18 C17 67.94(19) . . . . ?
C14 Ru1 C18 C17 103.5(2) . . . . ?
S1 Ru1 C18 C17 -94.85(18) . . . . ?
Cl2 Ru1 C18 C17 178.48(15) . . . . ?
C17 C18 C19 C14 3.1(4) . . . . ?
Ru1 C18 C19 C14 57.6(3) . . . . ?
C17 C18 C19 Ru1 -54.5(2) . . . . ?
C15 C14 C19 C18 -3.2(4) . . . . ?
C13 C14 C19 C18 -179.8(3) . . . . ?
Ru1 C14 C19 C18 -55.8(2) . . . . ?
C15 C14 C19 Ru1 52.6(2) . . . . ?
C13 C14 C19 Ru1 -124.0(3) . . . . ?
N1 Ru1 C19 C18 127.1(4) . . . . ?
C16 Ru1 C19 C18 66.66(19) . . . . ?
C17 Ru1 C19 C18 29.25(18) . . . . ?
C15 Ru1 C19 C18 103.5(2) . . . . ?
C14 Ru1 C19 C18 131.9(3) . . . . ?
S1 Ru1 C19 C18 -53.13(19) . . . . ?
Cl2 Ru1 C19 C18 -142.15(17) . . . . ?
N1 Ru1 C19 C14 -4.8(5) . . . . ?
C18 Ru1 C19 C14 -131.9(3) . . . . ?
C16 Ru1 C19 C14 -65.23(19) . . . . ?
C17 Ru1 C19 C14 -102.6(2) . . . . ?
C15 Ru1 C19 C14 -28.44(18) . . . . ?
S1 Ru1 C19 C14 174.97(16) . . . . ?
Cl2 Ru1 C19 C14 85.96(18) . . . . ?
C16 C17 C20 C21 24.8(5) . . . . ?
C18 C17 C20 C21 -153.5(3) . . . . ?
Ru1 C17 C20 C21 -66.4(4) . . . . ?
C16 C17 C20 C22 -100.5(4) . . . . ?
C18 C17 C20 C22 81.2(4) . . . . ?
Ru1 C17 C20 C22 168.4(3) . . . . ?
O1 O2 C23 C25 -30(2) . . . . ?
C24 O2 C23 C25 175(4) . . . . ?
O1 O2 C23 C24 155(2) . . . . ?
C25 O2 C23 C24 -175(4) . . . . ?
C24 O2 C23 O1 -155(2) . . . . ?
C25 O2 C23 O1 30(2) . . . . ?
O2 O1 C23 C25 142(3) . . . . ?
C24 O1 C23 C25 163(4) . . . . ?
O2 O1 C23 C24 -20.6(19) . . . . ?
C25 O1 C23 C24 -163(4) . . . . ?
C25 O1 C23 O2 -142(3) . . . . ?
C24 O1 C23 O2 20.6(19) . . . . ?
C25 C23 C24 O2 -8(6) . . . . ?
O1 C23 C24 O2 14.2(13) . . . . ?
O2 C23 C24 C25 8(6) . . . . ?
O1 C23 C24 C25 22(5) . . . . ?
C25 C23 C24 O1 -22(5) . . . . ?
O2 C23 C24 O1 -14.2(13) . . . . ?
O1 O2 C24 C23 -27(2) . . . . ?
C25 O2 C24 C23 2.3(17) . . . . ?
O1 O2 C24 C25 -29.3(16) . . . . ?
C23 O2 C24 C25 -2.3(17) . . . . ?
C23 O2 C24 O1 27(2) . . . . ?
C25 O2 C24 O1 29.3(16) . . . . ?
O2 O1 C24 C23 149(3) . . . . ?
C25 O1 C24 C23 8.3(18) . . . . ?
C25 O1 C24 O2 -141(2) . . . . ?
C23 O1 C24 O2 -149(3) . . . . ?
O2 O1 C24 C25 141(2) . . . . ?
C23 O1 C24 C25 -8.3(18) . . . . ?
C24 C23 C25 O1 27(6) . . . . ?
O2 C23 C25 O1 20.8(15) . . . . ?
O2 C23 C25 C24 -7(5) . . . . ?
O1 C23 C25 C24 -27(6) . . . . ?
C24 C23 C25 O2 7(5) . . . . ?
O1 C23 C25 O2 -20.8(15) . . . . ?
O2 O1 C25 C23 -34(3) . . . . ?
C24 O1 C25 C23 -11(2) . . . . ?
O2 O1 C25 C24 -23.1(13) . . . . ?
C23 O1 C25 C24 11(2) . . . . ?
C23 O1 C25 O2 34(3) . . . . ?
C24 O1 C25 O2 23.1(13) . . . . ?
O2 C24 C25 C23 172(6) . . . . ?
O1 C24 C25 C23 153(6) . . . . ?
C23 C24 C25 O1 -153(6) . . . . ?
O2 C24 C25 O1 18.5(11) . . . . ?
C23 C24 C25 O2 -172(6) . . . . ?
O1 C24 C25 O2 -18.5(11) . . . . ?
O1 O2 C25 C23 145(3) . . . . ?
C24 O2 C25 C23 -3(2) . . . . ?
C24 O2 C25 O1 -148.9(18) . . . . ?
C23 O2 C25 O1 -145(3) . . . . ?
O1 O2 C25 C24 148.9(18) . . . . ?
C23 O2 C25 C24 3(2) . . . . ?
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.083