# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Lahiri, Goutam'

_publ_contact_author_name        'Lahiri, Goutam'
_publ_contact_author_email       lahiri@chem.iitb.ac.in

_publ_section_title              
;
Ruthenium nitrosyls in [RuII([9]aneS3)(bpy)(NO)]n and
[RuII([9]aneS3)(pap)(NO)]n ([9]aneS3:
1,4,7-trithiacyclononane, bpy: 2,2/-bipyridine,
pap: 2-phenylazopyridine). Electronic structure
and reactivity aspects
;

# Attachment '- 2+.cif'

data_2+
_database_code_depnum_ccdc_archive 'CCDC 823376'
#TrackingRef '- 2+.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Cl N3 O6 Ru S3'
_chemical_formula_weight         583.05

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   13.9612(3)
_cell_length_b                   10.3777(2)
_cell_length_c                   13.9987(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.437(2)
_cell_angle_gamma                90.00
_cell_volume                     2026.37(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16088
_cell_measurement_theta_min      3.5061
_cell_measurement_theta_max      32.7147

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_T_max  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14326
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3567
_reflns_number_gt                3302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0256P)^2^+1.2599P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3567
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.211640(10) 0.244475(12) 0.482918(10) 0.01219(6) Uani 1 1 d . . .
Cl1 Cl 0.37627(3) -0.19162(4) 0.26395(3) 0.02019(11) Uani 1 1 d . . .
S1 S 0.35997(3) 0.22653(4) 0.56111(3) 0.01681(10) Uani 1 1 d . . .
S2 S 0.23642(3) 0.46362(4) 0.47940(3) 0.01602(10) Uani 1 1 d . . .
S3 S 0.28943(3) 0.22913(4) 0.33828(3) 0.01685(11) Uani 1 1 d . . .
O1 O 0.08413(10) 0.34242(13) 0.62483(11) 0.0295(3) Uani 1 1 d . . .
O2 O 0.15391(10) 0.16780(13) 0.67118(10) 0.0251(3) Uani 1 1 d . . .
N1 N 0.18026(11) 0.04862(14) 0.47333(11) 0.0149(3) Uani 1 1 d . . .
N2 N 0.07694(11) 0.24620(13) 0.41223(11) 0.0143(3) Uani 1 1 d . . .
N3 N 0.14239(12) 0.25421(14) 0.60980(12) 0.0177(3) Uani 1 1 d . . .
C1 C 0.23283(13) -0.04845(18) 0.51284(13) 0.0185(4) Uani 1 1 d . . .
H1 H 0.2872 -0.0278 0.5530 0.022 Uiso 1 1 calc R . .
C2 C 0.21057(13) -0.17598(18) 0.49710(14) 0.0203(4) Uani 1 1 d . . .
H2 H 0.2493 -0.2421 0.5255 0.024 Uiso 1 1 calc R . .
C3 C 0.13095(14) -0.20671(17) 0.43928(13) 0.0193(4) Uani 1 1 d . . .
H3 H 0.1147 -0.2942 0.4269 0.023 Uiso 1 1 calc R . .
C4 C 0.07554(13) -0.10867(17) 0.39982(13) 0.0170(4) Uani 1 1 d . . .
H4 H 0.0202 -0.1281 0.3607 0.020 Uiso 1 1 calc R . .
C5 C 0.10134(12) 0.01878(17) 0.41773(12) 0.0142(4) Uani 1 1 d . . .
C6 C 0.04345(12) 0.12933(17) 0.38374(13) 0.0148(4) Uani 1 1 d . . .
C7 C -0.04278(13) 0.11706(18) 0.33102(13) 0.0179(4) Uani 1 1 d . . .
H7 H -0.0647 0.0346 0.3103 0.022 Uiso 1 1 calc R . .
C8 C -0.09629(14) 0.22599(19) 0.30914(14) 0.0199(4) Uani 1 1 d . . .
H8 H -0.1549 0.2193 0.2724 0.024 Uiso 1 1 calc R . .
C9 C -0.06368(13) 0.34468(18) 0.34117(13) 0.0191(4) Uani 1 1 d . . .
H9 H -0.1002 0.4204 0.3281 0.023 Uiso 1 1 calc R . .
C10 C 0.02276(13) 0.35128(17) 0.39240(13) 0.0177(4) Uani 1 1 d . . .
H10 H 0.0450 0.4329 0.4146 0.021 Uiso 1 1 calc R . .
C11 C 0.38381(14) 0.38903(18) 0.60562(13) 0.0204(4) Uani 1 1 d . . .
H11A H 0.3471 0.4033 0.6637 0.024 Uiso 1 1 calc R . .
H11B H 0.4528 0.3968 0.6240 0.024 Uiso 1 1 calc R . .
C12 C 0.35724(13) 0.49221(18) 0.53297(14) 0.0200(4) Uani 1 1 d . . .
H12A H 0.4044 0.4925 0.4821 0.024 Uiso 1 1 calc R . .
H12B H 0.3593 0.5777 0.5644 0.024 Uiso 1 1 calc R . .
C13 C 0.25713(14) 0.49134(18) 0.35342(13) 0.0198(4) Uani 1 1 d . . .
H13A H 0.1949 0.4878 0.3169 0.024 Uiso 1 1 calc R . .
H13B H 0.2836 0.5791 0.3460 0.024 Uiso 1 1 calc R . .
C14 C 0.32487(14) 0.39522(18) 0.31118(14) 0.0207(4) Uani 1 1 d . . .
H14A H 0.3908 0.4110 0.3375 0.025 Uiso 1 1 calc R . .
H14B H 0.3248 0.4071 0.2410 0.025 Uiso 1 1 calc R . .
C15 C 0.40335(13) 0.15582(18) 0.37675(14) 0.0216(4) Uani 1 1 d . . .
H15A H 0.3931 0.0626 0.3873 0.026 Uiso 1 1 calc R . .
H15B H 0.4488 0.1648 0.3248 0.026 Uiso 1 1 calc R . .
C16 C 0.44817(13) 0.21413(19) 0.46731(14) 0.0216(4) Uani 1 1 d . . .
H16A H 0.4733 0.3010 0.4531 0.026 Uiso 1 1 calc R . .
H16B H 0.5027 0.1599 0.4906 0.026 Uiso 1 1 calc R . .
O111 O 0.45862(10) -0.11932(15) 0.23695(12) 0.0365(4) Uani 1 1 d . . .
O222 O 0.35775(12) -0.29393(16) 0.19675(12) 0.0417(4) Uani 1 1 d . . .
O333 O 0.39408(12) -0.24494(15) 0.35760(11) 0.0380(4) Uani 1 1 d . . .
O444 O 0.29465(10) -0.10799(16) 0.26472(12) 0.0368(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01162(9) 0.01197(9) 0.01288(9) 0.00036(5) -0.00070(6) -0.00173(5)
Cl1 0.0163(2) 0.0225(2) 0.0217(2) 0.00264(18) 0.00008(18) -0.00253(17)
S1 0.0153(2) 0.0179(2) 0.0169(2) 0.00040(17) -0.00257(18) -0.00145(17)
S2 0.0170(2) 0.0143(2) 0.0167(2) 0.00024(17) 0.00011(17) -0.00261(17)
S3 0.0158(2) 0.0195(2) 0.0151(2) -0.00165(17) -0.00013(18) -0.00061(17)
O1 0.0298(8) 0.0264(8) 0.0330(9) -0.0041(6) 0.0114(7) 0.0020(6)
O2 0.0279(8) 0.0296(8) 0.0177(7) 0.0066(6) -0.0025(6) -0.0075(6)
N1 0.0145(8) 0.0147(7) 0.0155(8) 0.0005(6) 0.0009(6) -0.0006(6)
N2 0.0136(8) 0.0159(8) 0.0136(8) 0.0003(6) 0.0014(6) -0.0014(6)
N3 0.0170(8) 0.0175(8) 0.0187(8) -0.0022(6) 0.0000(7) -0.0063(6)
C1 0.0159(9) 0.0207(9) 0.0186(9) 0.0018(7) -0.0016(7) 0.0001(7)
C2 0.0228(10) 0.0166(9) 0.0216(10) 0.0032(7) 0.0029(8) 0.0044(7)
C3 0.0237(10) 0.0129(9) 0.0217(10) -0.0018(7) 0.0065(8) -0.0025(7)
C4 0.0164(9) 0.0188(9) 0.0159(9) -0.0031(7) 0.0026(7) -0.0029(7)
C5 0.0130(9) 0.0179(9) 0.0120(8) 0.0002(7) 0.0021(7) -0.0020(7)
C6 0.0150(9) 0.0167(9) 0.0129(9) -0.0001(7) 0.0034(7) -0.0016(7)
C7 0.0172(9) 0.0206(9) 0.0160(9) -0.0015(7) -0.0008(7) -0.0037(7)
C8 0.0148(9) 0.0278(10) 0.0168(9) 0.0020(8) -0.0017(8) -0.0008(8)
C9 0.0175(9) 0.0214(9) 0.0184(10) 0.0044(7) 0.0017(8) 0.0043(7)
C10 0.0195(10) 0.0152(9) 0.0187(10) 0.0015(7) 0.0030(8) -0.0003(7)
C11 0.0212(10) 0.0217(9) 0.0180(10) -0.0033(8) -0.0035(8) -0.0041(8)
C12 0.0196(10) 0.0194(9) 0.0208(10) -0.0024(8) -0.0020(8) -0.0059(7)
C13 0.0226(10) 0.0196(9) 0.0169(9) 0.0056(7) -0.0001(8) -0.0034(7)
C14 0.0217(10) 0.0245(10) 0.0162(10) 0.0029(8) 0.0025(8) -0.0053(8)
C15 0.0172(9) 0.0245(10) 0.0230(10) -0.0041(8) 0.0004(8) 0.0034(8)
C16 0.0148(9) 0.0259(10) 0.0240(10) -0.0029(8) 0.0006(8) 0.0019(8)
O111 0.0202(7) 0.0373(8) 0.0527(10) 0.0108(8) 0.0101(7) -0.0059(6)
O222 0.0479(10) 0.0407(9) 0.0361(9) -0.0144(8) -0.0023(8) -0.0051(8)
O333 0.0371(9) 0.0497(10) 0.0264(9) 0.0124(7) -0.0071(7) -0.0073(7)
O444 0.0198(8) 0.0362(9) 0.0547(11) 0.0043(7) 0.0036(7) 0.0059(6)

_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 N3 2.0605(16) . ?
Ru1 N1 2.0823(15) . ?
Ru1 N2 2.0875(16) . ?
Ru1 S2 2.3012(5) . ?
Ru1 S1 2.3084(5) . ?
Ru1 S3 2.3435(5) . ?
Cl1 O444 1.4327(15) . ?
Cl1 O222 1.4347(16) . ?
Cl1 O333 1.4351(16) . ?
Cl1 O111 1.4368(14) . ?
S1 C11 1.8235(19) . ?
S1 C16 1.842(2) . ?
S2 C13 1.8221(19) . ?
S2 C12 1.8407(19) . ?
S3 C15 1.8236(19) . ?
S3 C14 1.8373(19) . ?
O1 N3 1.248(2) . ?
O2 N3 1.248(2) . ?
N1 C1 1.351(2) . ?
N1 C5 1.357(2) . ?
N2 C10 1.349(2) . ?
N2 C6 1.354(2) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(2) . ?
C6 C7 1.391(3) . ?
C7 C8 1.382(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.516(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N1 89.90(6) . . ?
N3 Ru1 N2 87.82(6) . . ?
N1 Ru1 N2 78.17(6) . . ?
N3 Ru1 S2 92.66(4) . . ?
N1 Ru1 S2 174.07(4) . . ?
N2 Ru1 S2 96.58(4) . . ?
N3 Ru1 S1 92.27(5) . . ?
N1 Ru1 S1 97.69(4) . . ?
N2 Ru1 S1 175.86(4) . . ?
S2 Ru1 S1 87.548(17) . . ?
N3 Ru1 S3 178.86(4) . . ?
N1 Ru1 S3 88.97(4) . . ?
N2 Ru1 S3 91.85(4) . . ?
S2 Ru1 S3 88.456(16) . . ?
S1 Ru1 S3 87.984(17) . . ?
O444 Cl1 O222 109.39(10) . . ?
O444 Cl1 O333 109.49(10) . . ?
O222 Cl1 O333 109.45(10) . . ?
O444 Cl1 O111 109.34(9) . . ?
O222 Cl1 O111 109.75(10) . . ?
O333 Cl1 O111 109.40(10) . . ?
C11 S1 C16 100.97(9) . . ?
C11 S1 Ru1 103.56(6) . . ?
C16 S1 Ru1 106.32(6) . . ?
C13 S2 C12 100.86(9) . . ?
C13 S2 Ru1 101.94(6) . . ?
C12 S2 Ru1 106.65(6) . . ?
C15 S3 C14 102.31(9) . . ?
C15 S3 Ru1 101.75(7) . . ?
C14 S3 Ru1 104.68(6) . . ?
C1 N1 C5 118.57(15) . . ?
C1 N1 Ru1 126.32(13) . . ?
C5 N1 Ru1 115.03(11) . . ?
C10 N2 C6 118.67(16) . . ?
C10 N2 Ru1 126.18(12) . . ?
C6 N2 Ru1 115.14(11) . . ?
O2 N3 O1 118.47(16) . . ?
O2 N3 Ru1 120.46(12) . . ?
O1 N3 Ru1 120.94(12) . . ?
N1 C1 C2 122.47(17) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.07(17) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.14(17) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.52(17) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.20(16) . . ?
N1 C5 C6 115.41(15) . . ?
C4 C5 C6 123.29(16) . . ?
N2 C6 C7 121.24(16) . . ?
N2 C6 C5 115.17(15) . . ?
C7 C6 C5 123.48(16) . . ?
C8 C7 C6 119.35(17) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.33(17) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 118.83(17) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.50(17) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 S1 112.90(13) . . ?
C12 C11 H11A 109.0 . . ?
S1 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
S1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S2 110.74(13) . . ?
C11 C12 H12A 109.5 . . ?
S2 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 S2 113.70(13) . . ?
C14 C13 H13A 108.8 . . ?
S2 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
S2 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 S3 111.09(13) . . ?
C13 C14 H14A 109.4 . . ?
S3 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
S3 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 S3 113.84(13) . . ?
C16 C15 H15A 108.8 . . ?
S3 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
S3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 S1 111.06(13) . . ?
C15 C16 H16A 109.4 . . ?
S1 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
S1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

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
N3 Ru1 S1 C11 -74.25(8) . . . . ?
N1 Ru1 S1 C11 -164.46(8) . . . . ?
N2 Ru1 S1 C11 -165.4(6) . . . . ?
S2 Ru1 S1 C11 18.32(7) . . . . ?
S3 Ru1 S1 C11 106.86(7) . . . . ?
N3 Ru1 S1 C16 179.81(8) . . . . ?
N1 Ru1 S1 C16 89.60(8) . . . . ?
N2 Ru1 S1 C16 88.7(6) . . . . ?
S2 Ru1 S1 C16 -87.62(7) . . . . ?
S3 Ru1 S1 C16 0.92(7) . . . . ?
N3 Ru1 S2 C13 -159.70(8) . . . . ?
N1 Ru1 S2 C13 -44.2(4) . . . . ?
N2 Ru1 S2 C13 -71.59(8) . . . . ?
S1 Ru1 S2 C13 108.15(7) . . . . ?
S3 Ru1 S2 C13 20.10(7) . . . . ?
N3 Ru1 S2 C12 94.98(8) . . . . ?
N1 Ru1 S2 C12 -149.5(4) . . . . ?
N2 Ru1 S2 C12 -176.91(8) . . . . ?
S1 Ru1 S2 C12 2.82(7) . . . . ?
S3 Ru1 S2 C12 -85.23(7) . . . . ?
N3 Ru1 S3 C15 -83(2) . . . . ?
N1 Ru1 S3 C15 -77.85(8) . . . . ?
N2 Ru1 S3 C15 -155.98(7) . . . . ?
S2 Ru1 S3 C15 107.49(7) . . . . ?
S1 Ru1 S3 C15 19.89(7) . . . . ?
N3 Ru1 S3 C14 171(2) . . . . ?
N1 Ru1 S3 C14 175.91(8) . . . . ?
N2 Ru1 S3 C14 97.78(8) . . . . ?
S2 Ru1 S3 C14 1.25(7) . . . . ?
S1 Ru1 S3 C14 -86.35(7) . . . . ?
N3 Ru1 N1 C1 -86.54(15) . . . . ?
N2 Ru1 N1 C1 -174.33(16) . . . . ?
S2 Ru1 N1 C1 157.8(3) . . . . ?
S1 Ru1 N1 C1 5.74(15) . . . . ?
S3 Ru1 N1 C1 93.56(15) . . . . ?
N3 Ru1 N1 C5 96.78(13) . . . . ?
N2 Ru1 N1 C5 8.99(12) . . . . ?
S2 Ru1 N1 C5 -18.9(5) . . . . ?
S1 Ru1 N1 C5 -170.94(11) . . . . ?
S3 Ru1 N1 C5 -83.12(12) . . . . ?
N3 Ru1 N2 C10 81.50(15) . . . . ?
N1 Ru1 N2 C10 171.85(16) . . . . ?
S2 Ru1 N2 C10 -10.93(15) . . . . ?
S1 Ru1 N2 C10 172.8(5) . . . . ?
S3 Ru1 N2 C10 -99.59(15) . . . . ?
N3 Ru1 N2 C6 -99.24(13) . . . . ?
N1 Ru1 N2 C6 -8.88(12) . . . . ?
S2 Ru1 N2 C6 168.33(12) . . . . ?
S1 Ru1 N2 C6 -8.0(7) . . . . ?
S3 Ru1 N2 C6 79.67(12) . . . . ?
N1 Ru1 N3 O2 42.48(14) . . . . ?
N2 Ru1 N3 O2 120.65(13) . . . . ?
S2 Ru1 N3 O2 -142.86(13) . . . . ?
S1 Ru1 N3 O2 -55.21(13) . . . . ?
S3 Ru1 N3 O2 48(2) . . . . ?
N1 Ru1 N3 O1 -133.53(14) . . . . ?
N2 Ru1 N3 O1 -55.36(14) . . . . ?
S2 Ru1 N3 O1 41.13(13) . . . . ?
S1 Ru1 N3 O1 128.78(13) . . . . ?
S3 Ru1 N3 O1 -128(2) . . . . ?
C5 N1 C1 C2 1.5(3) . . . . ?
Ru1 N1 C1 C2 -175.09(14) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C1 N1 C5 C4 -1.2(3) . . . . ?
Ru1 N1 C5 C4 175.71(13) . . . . ?
C1 N1 C5 C6 175.19(15) . . . . ?
Ru1 N1 C5 C6 -7.86(19) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C3 C4 C5 C6 -176.06(17) . . . . ?
C10 N2 C6 C7 3.1(3) . . . . ?
Ru1 N2 C6 C7 -176.24(13) . . . . ?
C10 N2 C6 C5 -173.20(15) . . . . ?
Ru1 N2 C6 C5 7.47(19) . . . . ?
N1 C5 C6 N2 0.2(2) . . . . ?
C4 C5 C6 N2 176.60(16) . . . . ?
N1 C5 C6 C7 -175.95(16) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
N2 C6 C7 C8 -1.5(3) . . . . ?
C5 C6 C7 C8 174.52(17) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C6 N2 C10 C9 -2.5(3) . . . . ?
Ru1 N2 C10 C9 176.77(13) . . . . ?
C8 C9 C10 N2 0.2(3) . . . . ?
C16 S1 C11 C12 67.12(15) . . . . ?
Ru1 S1 C11 C12 -42.84(14) . . . . ?
S1 C11 C12 S2 47.97(17) . . . . ?
C13 S2 C12 C11 -135.19(14) . . . . ?
Ru1 S2 C12 C11 -29.09(14) . . . . ?
C12 S2 C13 C14 64.47(15) . . . . ?
Ru1 S2 C13 C14 -45.34(14) . . . . ?
S2 C13 C14 S3 50.12(17) . . . . ?
C15 S3 C14 C13 -134.16(14) . . . . ?
Ru1 S3 C14 C13 -28.34(14) . . . . ?
C14 S3 C15 C16 63.89(16) . . . . ?
Ru1 S3 C15 C16 -44.19(15) . . . . ?
S3 C15 C16 S1 48.56(18) . . . . ?
C11 S1 C16 C15 -135.15(14) . . . . ?
Ru1 S1 C16 C15 -27.35(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.063
# Attachment '- 3 3+.cif'

data_33+
_database_code_depnum_ccdc_archive 'CCDC 823377'
#TrackingRef '- 3 3+.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Cl3 N3 O13.50 Ru S3'
_chemical_formula_weight         773.95

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   16.7231(7)
_cell_length_b                   10.3071(3)
_cell_length_c                   17.4570(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.828(6)
_cell_angle_gamma                90.00
_cell_volume                     2685.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8128
_cell_measurement_theta_min      3.2721
_cell_measurement_theta_max      32.6884

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_min  0.7324
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19946
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4730
_reflns_number_gt                3506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4730
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.22957(3) 0.21478(4) 0.95806(3) 0.01850(14) Uani 1 1 d . . .
S1 S 0.30685(9) 0.01953(12) 1.02150(9) 0.0247(3) Uani 1 1 d . . .
S2 S 0.11986(9) 0.15004(12) 1.00123(9) 0.0248(3) Uani 1 1 d . . .
S3 S 0.30819(9) 0.31095(12) 1.09742(8) 0.0245(3) Uani 1 1 d . . .
N1 N 0.3300(3) 0.3010(4) 0.9361(3) 0.0206(9) Uani 1 1 d . . .
N2 N 0.1736(3) 0.3962(4) 0.9123(3) 0.0208(9) Uani 1 1 d . . .
N3 N 0.1769(3) 0.1384(4) 0.8567(3) 0.0245(10) Uani 1 1 d . . .
O1 O 0.1462(3) 0.0844(4) 0.7938(3) 0.0433(11) Uani 1 1 d . . .
C1 C 0.4058(3) 0.2417(5) 0.9444(4) 0.0277(13) Uani 1 1 d . . .
H1 H 0.4163 0.1538 0.9627 0.033 Uiso 1 1 calc R . .
C2 C 0.4674(4) 0.3052(6) 0.9270(4) 0.0338(14) Uani 1 1 d . . .
H2 H 0.5198 0.2617 0.9324 0.041 Uiso 1 1 calc R . .
C3 C 0.4528(4) 0.4337(6) 0.9014(4) 0.0330(14) Uani 1 1 d . . .
H3 H 0.4952 0.4796 0.8895 0.040 Uiso 1 1 calc R . .
C4 C 0.3751(4) 0.4947(5) 0.8931(3) 0.0279(12) Uani 1 1 d . . .
H4 H 0.3640 0.5829 0.8756 0.033 Uiso 1 1 calc R . .
C5 C 0.3147(3) 0.4269(5) 0.9104(3) 0.0226(11) Uani 1 1 d . . .
C6 C 0.2290(3) 0.4802(5) 0.8981(3) 0.0221(11) Uani 1 1 d . . .
C7 C 0.2002(4) 0.6049(5) 0.8684(4) 0.0312(13) Uani 1 1 d . . .
H7 H 0.2390 0.6641 0.8599 0.037 Uiso 1 1 calc R . .
C8 C 0.1139(4) 0.6419(5) 0.8513(4) 0.0339(14) Uani 1 1 d . . .
H8 H 0.0935 0.7271 0.8314 0.041 Uiso 1 1 calc R . .
C9 C 0.0581(4) 0.5556(5) 0.8631(4) 0.0303(13) Uani 1 1 d . . .
H9 H -0.0015 0.5797 0.8502 0.036 Uiso 1 1 calc R . .
C10 C 0.0897(3) 0.4332(5) 0.8941(3) 0.0274(12) Uani 1 1 d . . .
H10 H 0.0513 0.3735 0.9028 0.033 Uiso 1 1 calc R . .
C11 C 0.2159(4) -0.0762(5) 1.0210(4) 0.0298(13) Uani 1 1 d . . .
H11A H 0.1766 -0.1042 0.9614 0.036 Uiso 1 1 calc R . .
H11B H 0.2411 -0.1552 1.0559 0.036 Uiso 1 1 calc R . .
C12 C 0.1593(4) -0.0052(5) 1.0556(4) 0.0304(13) Uani 1 1 d . . .
H12A H 0.1953 0.0099 1.1179 0.036 Uiso 1 1 calc R . .
H12B H 0.1072 -0.0596 1.0472 0.036 Uiso 1 1 calc R . .
C13 C 0.1418(4) 0.2619(5) 1.0885(4) 0.0281(12) Uani 1 1 d . . .
H13A H 0.1173 0.3479 1.0638 0.034 Uiso 1 1 calc R . .
H13B H 0.1092 0.2316 1.1203 0.034 Uiso 1 1 calc R . .
C14 C 0.2394(4) 0.2780(5) 1.1511(3) 0.0295(13) Uani 1 1 d . . .
H14A H 0.2610 0.1979 1.1856 0.035 Uiso 1 1 calc R . .
H14B H 0.2457 0.3503 1.1907 0.035 Uiso 1 1 calc R . .
C15 C 0.4006(4) 0.1982(5) 1.1490(4) 0.0318(14) Uani 1 1 d . . .
H15A H 0.4447 0.2135 1.1268 0.038 Uiso 1 1 calc R . .
H15B H 0.4306 0.2163 1.2114 0.038 Uiso 1 1 calc R . .
C16 C 0.3728(4) 0.0572(5) 1.1354(4) 0.0331(14) Uani 1 1 d . . .
H16A H 0.3370 0.0374 1.1662 0.040 Uiso 1 1 calc R . .
H16B H 0.4270 0.0018 1.1598 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.13138(10) 0.40333(14) 0.66074(9) 0.0358(4) Uani 1 1 d . . .
Cl2 Cl 0.45737(9) 0.52762(15) 0.29866(11) 0.0416(4) Uani 1 1 d . . .
Cl3 Cl 0.14698(8) -0.36698(12) 1.11523(8) 0.0251(3) Uani 1 1 d . . .
O10 O 0.1986(3) -0.2535(4) 1.1551(3) 0.0416(11) Uani 1 1 d . . .
O11 O 0.1236(5) 0.3444(7) 0.7273(3) 0.118(3) Uani 1 1 d . . .
O12 O 0.1382(3) -0.4460(4) 1.1793(3) 0.0357(10) Uani 1 1 d . . .
O13 O 0.1920(2) -0.4393(4) 1.0760(2) 0.0317(9) Uani 1 1 d . . .
O22 O 0.1383(9) 0.3180(7) 0.6062(6) 0.190(6) Uani 1 1 d . . .
O33 O 0.0440(4) 0.4558(7) 0.6019(5) 0.123(3) Uani 1 1 d . . .
O44 O 0.1880(4) 0.5087(7) 0.6831(4) 0.106(3) Uani 1 1 d . . .
O55 O 0.4785(3) 0.3898(5) 0.3019(4) 0.0709(17) Uani 1 1 d . . .
O66 O 0.3649(2) 0.5425(4) 0.2699(3) 0.0417(11) Uani 1 1 d . . .
O77 O 0.4866(4) 0.5928(6) 0.2462(4) 0.0845(19) Uani 1 1 d . . .
O88 O 0.5056(3) 0.5779(4) 0.3838(3) 0.0512(13) Uani 1 1 d . . .
O99 O 0.0606(3) -0.3296(5) 1.0503(3) 0.0494(12) Uani 1 1 d . . .
O101 O 0.6494(4) 0.3243(7) 0.9148(5) 0.033(2) Uani 0.50 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 0.0196(2) 0.0211(2) 0.0160(2) -0.00059(17) 0.00915(18) 0.00186(17)
S1 0.0274(7) 0.0227(7) 0.0255(8) -0.0010(5) 0.0134(6) 0.0052(5)
S2 0.0276(7) 0.0222(7) 0.0305(8) 0.0028(6) 0.0184(6) 0.0032(5)
S3 0.0274(7) 0.0247(7) 0.0186(7) -0.0024(5) 0.0078(6) 0.0047(5)
N1 0.018(2) 0.026(2) 0.019(2) -0.0034(18) 0.0097(19) 0.0008(18)
N2 0.023(2) 0.026(2) 0.016(2) 0.0024(18) 0.0103(19) 0.0042(18)
N3 0.021(2) 0.031(2) 0.021(3) -0.004(2) 0.010(2) -0.0012(19)
O1 0.035(2) 0.065(3) 0.030(3) -0.017(2) 0.015(2) -0.008(2)
C1 0.025(3) 0.028(3) 0.033(3) -0.005(2) 0.016(3) 0.002(2)
C2 0.023(3) 0.041(3) 0.042(4) -0.004(3) 0.019(3) -0.002(2)
C3 0.027(3) 0.048(4) 0.029(3) -0.007(3) 0.017(3) -0.012(3)
C4 0.032(3) 0.029(3) 0.024(3) 0.002(2) 0.014(3) -0.002(2)
C5 0.023(3) 0.027(3) 0.014(3) -0.003(2) 0.006(2) -0.003(2)
C6 0.024(3) 0.025(3) 0.016(3) 0.000(2) 0.009(2) 0.001(2)
C7 0.034(3) 0.027(3) 0.027(3) 0.001(2) 0.009(3) -0.001(2)
C8 0.040(3) 0.025(3) 0.031(3) 0.007(2) 0.012(3) 0.011(3)
C9 0.030(3) 0.030(3) 0.031(3) 0.003(2) 0.013(3) 0.011(2)
C10 0.024(3) 0.040(3) 0.020(3) 0.002(2) 0.011(2) 0.004(2)
C11 0.037(3) 0.022(3) 0.037(4) -0.002(2) 0.023(3) 0.000(2)
C12 0.038(3) 0.022(3) 0.036(4) 0.005(2) 0.022(3) 0.004(2)
C13 0.042(3) 0.020(3) 0.035(3) 0.004(2) 0.028(3) 0.006(2)
C14 0.047(3) 0.026(3) 0.025(3) 0.004(2) 0.024(3) 0.008(3)
C15 0.024(3) 0.036(3) 0.025(3) -0.004(2) 0.002(3) 0.008(2)
C16 0.033(3) 0.032(3) 0.027(3) 0.003(2) 0.007(3) 0.009(3)
Cl1 0.0439(9) 0.0354(8) 0.0332(8) -0.0046(6) 0.0219(7) -0.0075(7)
Cl2 0.0294(8) 0.0498(10) 0.0513(10) -0.0231(8) 0.0233(8) -0.0115(7)
Cl3 0.0282(7) 0.0273(7) 0.0222(7) 0.0019(5) 0.0136(6) 0.0045(5)
O10 0.068(3) 0.027(2) 0.034(2) -0.0027(17) 0.026(2) -0.0061(19)
O11 0.168(7) 0.135(6) 0.031(3) -0.005(3) 0.028(4) -0.108(5)
O12 0.043(2) 0.038(2) 0.032(2) 0.0047(18) 0.022(2) -0.0049(18)
O13 0.038(2) 0.032(2) 0.030(2) -0.0018(17) 0.0207(19) 0.0073(17)
O22 0.438(18) 0.074(5) 0.127(7) 0.019(5) 0.186(10) 0.059(7)
O33 0.069(4) 0.127(6) 0.151(7) 0.051(5) 0.031(5) -0.015(4)
O44 0.089(4) 0.127(5) 0.067(4) 0.026(4) 0.004(3) -0.078(4)
O55 0.059(3) 0.048(3) 0.094(5) -0.033(3) 0.024(3) -0.003(2)
O66 0.022(2) 0.060(3) 0.042(3) -0.004(2) 0.013(2) -0.0009(19)
O77 0.103(5) 0.103(5) 0.068(4) -0.019(3) 0.057(4) -0.046(4)
O88 0.039(2) 0.044(3) 0.047(3) -0.020(2) -0.002(2) -0.002(2)
O99 0.026(2) 0.085(3) 0.034(3) 0.012(2) 0.010(2) 0.021(2)
O101 0.014(3) 0.045(5) 0.052(5) 0.039(4) 0.025(4) 0.020(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 1.766(4) . ?
Ru1 N2 2.082(4) . ?
Ru1 N1 2.083(4) . ?
Ru1 S2 2.3722(14) . ?
Ru1 S1 2.3780(13) . ?
Ru1 S3 2.3964(14) . ?
S1 C11 1.810(6) . ?
S1 C16 1.828(6) . ?
S2 C13 1.811(5) . ?
S2 C12 1.824(5) . ?
S3 C14 1.814(6) . ?
S3 C15 1.814(5) . ?
N1 C1 1.355(6) . ?
N1 C5 1.359(6) . ?
N2 C10 1.347(6) . ?
N2 C6 1.369(7) . ?
N3 O1 1.127(5) . ?
C1 C2 1.366(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.459(7) . ?
C6 C7 1.388(7) . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.520(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Cl1 O22 1.338(7) . ?
Cl1 O11 1.369(5) . ?
Cl1 O44 1.377(5) . ?
Cl1 O33 1.459(7) . ?
Cl2 O77 1.390(6) . ?
Cl2 O66 1.403(4) . ?
Cl2 O88 1.431(4) . ?
Cl2 O55 1.459(5) . ?
Cl3 O99 1.429(4) . ?
Cl3 O10 1.434(4) . ?
Cl3 O13 1.434(4) . ?
Cl3 O12 1.443(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
_geom_angle_publ_flag
N3 Ru1 N2 94.69(18) . . ?
N3 Ru1 N1 94.88(18) . . ?
N2 Ru1 N1 78.82(16) . . ?
N3 Ru1 S2 94.90(15) . . ?
N2 Ru1 S2 95.55(12) . . ?
N1 Ru1 S2 169.09(12) . . ?
N3 Ru1 S1 90.55(14) . . ?
N2 Ru1 S1 173.89(12) . . ?
N1 Ru1 S1 97.63(11) . . ?
S2 Ru1 S1 87.12(5) . . ?
N3 Ru1 S3 176.79(14) . . ?
N2 Ru1 S3 87.91(12) . . ?
N1 Ru1 S3 83.78(12) . . ?
S2 Ru1 S3 86.70(5) . . ?
S1 Ru1 S3 86.76(5) . . ?
C11 S1 C16 102.4(3) . . ?
C11 S1 Ru1 100.37(18) . . ?
C16 S1 Ru1 105.15(18) . . ?
C13 S2 C12 103.5(3) . . ?
C13 S2 Ru1 101.26(18) . . ?
C12 S2 Ru1 105.19(19) . . ?
C14 S3 C15 102.7(3) . . ?
C14 S3 Ru1 105.16(19) . . ?
C15 S3 Ru1 101.14(18) . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Ru1 125.5(3) . . ?
C5 N1 Ru1 114.9(3) . . ?
C10 N2 C6 119.7(4) . . ?
C10 N2 Ru1 125.8(4) . . ?
C6 N2 Ru1 114.5(3) . . ?
O1 N3 Ru1 176.5(4) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.3(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.8(5) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 123.3(5) . . ?
N2 C6 C7 120.3(5) . . ?
N2 C6 C5 115.8(4) . . ?
C7 C6 C5 123.8(5) . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 S1 114.1(4) . . ?
C12 C11 H11A 108.7 . . ?
S1 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
S1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 S2 111.1(4) . . ?
C11 C12 H12A 109.4 . . ?
S2 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
S2 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 S2 115.0(4) . . ?
C14 C13 H13A 108.5 . . ?
S2 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
S2 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 S3 112.2(4) . . ?
C13 C14 H14A 109.2 . . ?
S3 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
S3 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 S3 113.9(4) . . ?
C16 C15 H15A 108.8 . . ?
S3 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
S3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 S1 111.5(4) . . ?
C15 C16 H16A 109.3 . . ?
S1 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
S1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
O22 Cl1 O11 112.6(5) . . ?
O22 Cl1 O44 116.8(6) . . ?
O11 Cl1 O44 115.2(4) . . ?
O22 Cl1 O33 97.1(6) . . ?
O11 Cl1 O33 108.3(5) . . ?
O44 Cl1 O33 104.4(4) . . ?
O77 Cl2 O66 111.7(3) . . ?
O77 Cl2 O88 108.0(3) . . ?
O66 Cl2 O88 110.2(3) . . ?
O77 Cl2 O55 110.1(4) . . ?
O66 Cl2 O55 109.2(3) . . ?
O88 Cl2 O55 107.4(3) . . ?
O99 Cl3 O10 109.7(3) . . ?
O99 Cl3 O13 108.8(2) . . ?
O10 Cl3 O13 108.9(2) . . ?
O99 Cl3 O12 110.3(3) . . ?
O10 Cl3 O12 109.5(2) . . ?
O13 Cl3 O12 109.6(2) . . ?

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
N3 Ru1 S1 C11 -73.0(2) . . . . ?
N2 Ru1 S1 C11 137.9(12) . . . . ?
N1 Ru1 S1 C11 -168.0(2) . . . . ?
S2 Ru1 S1 C11 21.9(2) . . . . ?
S3 Ru1 S1 C11 108.7(2) . . . . ?
N3 Ru1 S1 C16 -179.0(3) . . . . ?
N2 Ru1 S1 C16 31.9(12) . . . . ?
N1 Ru1 S1 C16 86.0(2) . . . . ?
S2 Ru1 S1 C16 -84.1(2) . . . . ?
S3 Ru1 S1 C16 2.8(2) . . . . ?
N3 Ru1 S2 C13 -162.1(2) . . . . ?
N2 Ru1 S2 C13 -66.9(2) . . . . ?
N1 Ru1 S2 C13 -8.6(6) . . . . ?
S1 Ru1 S2 C13 107.58(18) . . . . ?
S3 Ru1 S2 C13 20.67(18) . . . . ?
N3 Ru1 S2 C12 90.4(2) . . . . ?
N2 Ru1 S2 C12 -174.4(2) . . . . ?
N1 Ru1 S2 C12 -116.0(6) . . . . ?
S1 Ru1 S2 C12 0.1(2) . . . . ?
S3 Ru1 S2 C12 -86.8(2) . . . . ?
N3 Ru1 S3 C14 -120(3) . . . . ?
N2 Ru1 S3 C14 95.7(2) . . . . ?
N1 Ru1 S3 C14 174.7(2) . . . . ?
S2 Ru1 S3 C14 0.03(19) . . . . ?
S1 Ru1 S3 C14 -87.26(19) . . . . ?
N3 Ru1 S3 C15 -13(3) . . . . ?
N2 Ru1 S3 C15 -157.7(2) . . . . ?
N1 Ru1 S3 C15 -78.7(2) . . . . ?
S2 Ru1 S3 C15 106.6(2) . . . . ?
S1 Ru1 S3 C15 19.3(2) . . . . ?
N3 Ru1 N1 C1 -81.2(4) . . . . ?
N2 Ru1 N1 C1 -175.0(4) . . . . ?
S2 Ru1 N1 C1 125.3(6) . . . . ?
S1 Ru1 N1 C1 10.1(4) . . . . ?
S3 Ru1 N1 C1 95.9(4) . . . . ?
N3 Ru1 N1 C5 97.9(4) . . . . ?
N2 Ru1 N1 C5 4.1(3) . . . . ?
S2 Ru1 N1 C5 -55.6(8) . . . . ?
S1 Ru1 N1 C5 -170.9(3) . . . . ?
S3 Ru1 N1 C5 -85.0(3) . . . . ?
N3 Ru1 N2 C10 79.1(4) . . . . ?
N1 Ru1 N2 C10 173.1(4) . . . . ?
S2 Ru1 N2 C10 -16.3(4) . . . . ?
S1 Ru1 N2 C10 -131.9(10) . . . . ?
S3 Ru1 N2 C10 -102.8(4) . . . . ?
N3 Ru1 N2 C6 -98.8(4) . . . . ?
N1 Ru1 N2 C6 -4.8(3) . . . . ?
S2 Ru1 N2 C6 165.8(3) . . . . ?
S1 Ru1 N2 C6 50.2(13) . . . . ?
S3 Ru1 N2 C6 79.3(3) . . . . ?
N2 Ru1 N3 O1 166(7) . . . . ?
N1 Ru1 N3 O1 87(7) . . . . ?
S2 Ru1 N3 O1 -98(7) . . . . ?
S1 Ru1 N3 O1 -11(7) . . . . ?
S3 Ru1 N3 O1 22(9) . . . . ?
C5 N1 C1 C2 -0.4(8) . . . . ?
Ru1 N1 C1 C2 178.7(4) . . . . ?
N1 C1 C2 C3 0.8(9) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Ru1 N1 C5 C4 -179.5(4) . . . . ?
C1 N1 C5 C6 176.3(4) . . . . ?
Ru1 N1 C5 C6 -2.8(6) . . . . ?
C3 C4 C5 N1 0.5(8) . . . . ?
C3 C4 C5 C6 -175.8(5) . . . . ?
C10 N2 C6 C7 2.6(7) . . . . ?
Ru1 N2 C6 C7 -179.3(4) . . . . ?
C10 N2 C6 C5 -173.3(4) . . . . ?
Ru1 N2 C6 C5 4.8(6) . . . . ?
N1 C5 C6 N2 -1.3(7) . . . . ?
C4 C5 C6 N2 175.3(5) . . . . ?
N1 C5 C6 C7 -177.0(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
N2 C6 C7 C8 -1.6(8) . . . . ?
C5 C6 C7 C8 174.0(5) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C7 C8 C9 C10 1.6(9) . . . . ?
C6 N2 C10 C9 -1.5(8) . . . . ?
Ru1 N2 C10 C9 -179.4(4) . . . . ?
C8 C9 C10 N2 -0.6(8) . . . . ?
C16 S1 C11 C12 60.2(5) . . . . ?
Ru1 S1 C11 C12 -48.0(4) . . . . ?
S1 C11 C12 S2 52.7(5) . . . . ?
C13 S2 C12 C11 -134.0(4) . . . . ?
Ru1 S2 C12 C11 -28.2(4) . . . . ?
C12 S2 C13 C14 63.2(4) . . . . ?
Ru1 S2 C13 C14 -45.6(4) . . . . ?
S2 C13 C14 S3 50.1(5) . . . . ?
C15 S3 C14 C13 -132.2(4) . . . . ?
Ru1 S3 C14 C13 -26.7(4) . . . . ?
C14 S3 C15 C16 62.7(5) . . . . ?
Ru1 S3 C15 C16 -45.9(5) . . . . ?
S3 C15 C16 S1 52.8(5) . . . . ?
C11 S1 C16 C15 -135.1(4) . . . . ?
Ru1 S1 C16 C15 -30.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.115
# Attachment '- 4+.cif'

data_4+
_database_code_depnum_ccdc_archive 'CCDC 823378'
#TrackingRef '- 4+.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 Cl2 N3 O4 Ru S3'
_chemical_formula_weight         599.52

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   25.0741(6)
_cell_length_b                   11.9072(2)
_cell_length_c                   16.1053(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.209(3)
_cell_angle_gamma                90.00
_cell_volume                     4451.70(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8397
_cell_measurement_theta_min      2.9929
_cell_measurement_theta_max      32.4934

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15699
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3919
_reflns_number_gt                3119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0620P)^2^+5.2953P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3919
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.637641(16) 0.45954(3) 0.96510(2) 0.01942(13) Uani 1 1 d . . .
Cl1 Cl 0.65908(5) 0.39218(10) 0.84034(8) 0.0304(3) Uani 1 1 d . . .
Cl2 Cl 0.65211(6) 0.00722(10) 0.14478(8) 0.0321(3) Uani 1 1 d . . .
S1 S 0.71338(6) 0.34312(10) 1.05197(9) 0.0327(3) Uani 1 1 d . . .
S2 S 0.70594(5) 0.60128(10) 0.98886(8) 0.0254(3) Uani 1 1 d . . .
S3 S 0.62824(6) 0.51528(10) 1.09550(9) 0.0328(3) Uani 1 1 d . . .
O1 O 0.6485(3) -0.0567(6) 0.2136(4) 0.140(4) Uani 1 1 d . . .
O2 O 0.6864(7) -0.0342(7) 0.1093(10) 0.274(9) Uani 1 1 d . . .
O3 O 0.6765(3) 0.1082(5) 0.1785(5) 0.115(3) Uani 1 1 d . . .
O4 O 0.5983(4) 0.0145(8) 0.0895(7) 0.230(7) Uani 1 1 d . . .
N1 N 0.57262(16) 0.3411(3) 0.9337(2) 0.0210(8) Uani 1 1 d . . .
N2 N 0.56670(17) 0.5433(3) 0.8903(3) 0.0223(8) Uani 1 1 d . . .
N3 N 0.51675(18) 0.4965(3) 0.8587(3) 0.0269(9) Uani 1 1 d . . .
C1 C 0.5755(2) 0.2322(4) 0.9558(3) 0.0292(11) Uani 1 1 d . . .
H1 H 0.6113 0.2023 0.9952 0.035 Uiso 1 1 calc R . .
C2 C 0.5286(2) 0.1620(4) 0.9237(4) 0.0348(13) Uani 1 1 d . . .
H2 H 0.5321 0.0853 0.9414 0.042 Uiso 1 1 calc R . .
C3 C 0.4765(2) 0.2030(4) 0.8656(4) 0.0375(13) Uani 1 1 d . . .
H3 H 0.4441 0.1547 0.8417 0.045 Uiso 1 1 calc R . .
C4 C 0.4719(2) 0.3158(4) 0.8425(4) 0.0321(12) Uani 1 1 d . . .
H4 H 0.4364 0.3467 0.8029 0.038 Uiso 1 1 calc R . .
C5 C 0.5206(2) 0.3819(4) 0.8792(3) 0.0246(10) Uani 1 1 d . . .
C6 C 0.5635(2) 0.6627(4) 0.8732(3) 0.0268(11) Uani 1 1 d . . .
C7 C 0.5291(2) 0.7300(4) 0.9017(4) 0.0361(13) Uani 1 1 d . . .
H7 H 0.5059 0.6985 0.9306 0.043 Uiso 1 1 calc R . .
C8 C 0.5291(3) 0.8445(5) 0.8871(5) 0.0488(16) Uani 1 1 d . . .
H8 H 0.5061 0.8926 0.9069 0.059 Uiso 1 1 calc R . .
C9 C 0.5623(3) 0.8887(5) 0.8442(4) 0.0480(16) Uani 1 1 d . . .
H9 H 0.5627 0.9676 0.8358 0.058 Uiso 1 1 calc R . .
C10 C 0.5948(2) 0.8210(5) 0.8135(4) 0.0401(14) Uani 1 1 d . . .
H10 H 0.6161 0.8523 0.7814 0.048 Uiso 1 1 calc R . .
C11 C 0.5965(2) 0.7075(4) 0.8291(3) 0.0333(12) Uani 1 1 d . . .
H11 H 0.6201 0.6602 0.8099 0.040 Uiso 1 1 calc R . .
C12 C 0.7768(2) 0.4167(5) 1.0497(4) 0.0414(14) Uani 1 1 d . . .
H12A H 0.8115 0.3861 1.0977 0.050 Uiso 1 1 calc R . .
H12B H 0.7804 0.4017 0.9916 0.050 Uiso 1 1 calc R . .
C13 C 0.7749(2) 0.5408(4) 1.0620(4) 0.0368(13) Uani 1 1 d . . .
H13A H 0.8065 0.5766 1.0488 0.044 Uiso 1 1 calc R . .
H13B H 0.7812 0.5570 1.1253 0.044 Uiso 1 1 calc R . .
C14 C 0.6907(3) 0.6942(4) 1.0677(3) 0.0339(13) Uani 1 1 d . . .
H14A H 0.7240 0.7449 1.0957 0.041 Uiso 1 1 calc R . .
H14B H 0.6568 0.7413 1.0341 0.041 Uiso 1 1 calc R . .
C15 C 0.6789(3) 0.6319(5) 1.1405(4) 0.0402(14) Uani 1 1 d . . .
H15A H 0.6629 0.6847 1.1725 0.048 Uiso 1 1 calc R . .
H15B H 0.7156 0.6021 1.1844 0.048 Uiso 1 1 calc R . .
C16 C 0.6647(3) 0.4015(5) 1.1731(4) 0.0475(16) Uani 1 1 d . . .
H16A H 0.6723 0.4267 1.2351 0.057 Uiso 1 1 calc R . .
H16B H 0.6384 0.3362 1.1607 0.057 Uiso 1 1 calc R . .
C17 C 0.7201(3) 0.3648(5) 1.1675(4) 0.0487(17) Uani 1 1 d . . .
H17A H 0.7328 0.2939 1.2014 0.058 Uiso 1 1 calc R . .
H17B H 0.7500 0.4223 1.1957 0.058 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0199(2) 0.0199(2) 0.0174(2) -0.00041(15) 0.00602(15) -0.00391(15)
Cl1 0.0300(7) 0.0375(7) 0.0259(6) -0.0073(5) 0.0131(5) -0.0041(5)
Cl2 0.0363(8) 0.0263(6) 0.0307(7) 0.0020(5) 0.0090(6) -0.0017(5)
S1 0.0259(7) 0.0258(7) 0.0354(8) 0.0047(5) -0.0009(6) -0.0049(5)
S2 0.0269(7) 0.0258(6) 0.0232(6) -0.0004(5) 0.0093(5) -0.0079(5)
S3 0.0475(9) 0.0303(7) 0.0272(7) -0.0062(5) 0.0216(6) -0.0152(6)
O1 0.060(4) 0.185(7) 0.114(5) 0.110(5) -0.035(3) -0.060(4)
O2 0.45(2) 0.135(7) 0.46(2) -0.153(10) 0.432(19) -0.120(9)
O3 0.153(6) 0.085(4) 0.152(6) -0.079(4) 0.109(5) -0.084(4)
O4 0.112(7) 0.191(8) 0.229(10) 0.155(8) -0.114(7) -0.085(6)
N1 0.023(2) 0.0218(19) 0.019(2) -0.0011(15) 0.0078(17) -0.0031(15)
N2 0.025(2) 0.0225(19) 0.022(2) -0.0003(16) 0.0111(17) -0.0039(17)
N3 0.027(2) 0.030(2) 0.025(2) 0.0010(17) 0.0112(19) -0.0023(17)
C1 0.030(3) 0.025(3) 0.031(3) 0.000(2) 0.010(2) -0.003(2)
C2 0.036(3) 0.028(3) 0.040(3) -0.002(2) 0.014(3) -0.009(2)
C3 0.032(3) 0.035(3) 0.045(3) -0.010(2) 0.015(3) -0.018(2)
C4 0.020(3) 0.040(3) 0.034(3) -0.002(2) 0.008(2) -0.002(2)
C5 0.024(3) 0.027(2) 0.025(3) -0.002(2) 0.012(2) -0.002(2)
C6 0.025(3) 0.024(2) 0.028(3) 0.003(2) 0.006(2) 0.0019(19)
C7 0.036(3) 0.030(3) 0.045(3) 0.002(2) 0.018(3) 0.002(2)
C8 0.049(4) 0.027(3) 0.069(4) -0.001(3) 0.020(3) 0.003(3)
C9 0.053(4) 0.024(3) 0.055(4) 0.007(3) 0.008(3) -0.003(3)
C10 0.042(4) 0.044(3) 0.030(3) 0.012(2) 0.009(3) -0.011(3)
C11 0.033(3) 0.039(3) 0.028(3) 0.006(2) 0.011(2) -0.001(2)
C12 0.023(3) 0.039(3) 0.055(4) 0.006(3) 0.006(3) -0.001(2)
C13 0.024(3) 0.040(3) 0.038(3) 0.004(2) 0.001(2) -0.013(2)
C14 0.051(4) 0.026(3) 0.029(3) -0.005(2) 0.020(3) -0.013(2)
C15 0.058(4) 0.038(3) 0.032(3) -0.013(2) 0.026(3) -0.022(3)
C16 0.076(5) 0.040(3) 0.025(3) -0.001(2) 0.017(3) -0.028(3)
C17 0.058(4) 0.046(3) 0.023(3) 0.009(2) -0.006(3) -0.020(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 1.998(4) . ?
Ru1 N1 2.069(4) . ?
Ru1 S3 2.2980(13) . ?
Ru1 S2 2.3308(12) . ?
Ru1 S1 2.3402(13) . ?
Ru1 Cl1 2.4055(12) . ?
Cl2 O2 1.297(7) . ?
Cl2 O4 1.308(7) . ?
Cl2 O3 1.365(5) . ?
Cl2 O1 1.375(5) . ?
S1 C17 1.822(6) . ?
S1 C12 1.828(6) . ?
S2 C14 1.830(5) . ?
S2 C13 1.833(5) . ?
S3 C16 1.835(6) . ?
S3 C15 1.836(5) . ?
N1 C1 1.340(6) . ?
N1 C5 1.357(6) . ?
N2 N3 1.287(5) . ?
N2 C6 1.444(6) . ?
N3 C5 1.398(6) . ?
C1 C2 1.375(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C6 C7 1.376(7) . ?
C6 C11 1.386(7) . ?
C7 C8 1.383(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.494(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.492(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 75.72(15) . . ?
N2 Ru1 S3 91.81(11) . . ?
N1 Ru1 S3 94.39(11) . . ?
N2 Ru1 S2 99.72(11) . . ?
N1 Ru1 S2 174.92(11) . . ?
S3 Ru1 S2 87.92(4) . . ?
N2 Ru1 S1 173.09(11) . . ?
N1 Ru1 S1 97.40(11) . . ?
S3 Ru1 S1 88.00(5) . . ?
S2 Ru1 S1 87.18(4) . . ?
N2 Ru1 Cl1 95.27(11) . . ?
N1 Ru1 Cl1 88.45(11) . . ?
S3 Ru1 Cl1 172.84(5) . . ?
S2 Ru1 Cl1 89.78(4) . . ?
S1 Ru1 Cl1 85.11(5) . . ?
O2 Cl2 O4 114.2(10) . . ?
O2 Cl2 O3 103.8(5) . . ?
O4 Cl2 O3 113.8(6) . . ?
O2 Cl2 O1 113.7(7) . . ?
O4 Cl2 O1 102.7(5) . . ?
O3 Cl2 O1 108.8(5) . . ?
C17 S1 C12 102.0(3) . . ?
C17 S1 Ru1 105.5(2) . . ?
C12 S1 Ru1 102.68(18) . . ?
C14 S2 C13 100.7(3) . . ?
C14 S2 Ru1 102.62(17) . . ?
C13 S2 Ru1 106.09(16) . . ?
C16 S3 C15 101.3(3) . . ?
C16 S3 Ru1 102.3(2) . . ?
C15 S3 Ru1 106.51(17) . . ?
C1 N1 C5 117.4(4) . . ?
C1 N1 Ru1 129.5(3) . . ?
C5 N1 Ru1 112.9(3) . . ?
N3 N2 C6 112.0(4) . . ?
N3 N2 Ru1 122.2(3) . . ?
C6 N2 Ru1 125.4(3) . . ?
N2 N3 C5 111.1(4) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 N3 117.7(4) . . ?
C4 C5 N3 118.9(4) . . ?
C7 C6 C11 121.2(5) . . ?
C7 C6 N2 120.4(4) . . ?
C11 C6 N2 118.4(4) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C6 119.3(5) . . ?
C10 C11 H11 120.4 . . ?
C6 C11 H11 120.4 . . ?
C13 C12 S1 113.6(4) . . ?
C13 C12 H12A 108.8 . . ?
S1 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
S1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 S2 111.9(4) . . ?
C12 C13 H13A 109.2 . . ?
S2 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
S2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 S2 113.3(4) . . ?
C15 C14 H14A 108.9 . . ?
S2 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
S2 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S3 112.0(4) . . ?
C14 C15 H15A 109.2 . . ?
S3 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
S3 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S3 114.3(4) . . ?
C17 C16 H16A 108.7 . . ?
S3 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
S3 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 S1 112.0(4) . . ?
C16 C17 H17A 109.2 . . ?
S1 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
S1 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?

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
N2 Ru1 S1 C17 -88.6(10) . . . . ?
N1 Ru1 S1 C17 -94.3(2) . . . . ?
S3 Ru1 S1 C17 -0.1(2) . . . . ?
S2 Ru1 S1 C17 87.9(2) . . . . ?
Cl1 Ru1 S1 C17 177.9(2) . . . . ?
N2 Ru1 S1 C12 164.9(9) . . . . ?
N1 Ru1 S1 C12 159.3(2) . . . . ?
S3 Ru1 S1 C12 -106.6(2) . . . . ?
S2 Ru1 S1 C12 -18.6(2) . . . . ?
Cl1 Ru1 S1 C12 71.5(2) . . . . ?
N2 Ru1 S2 C14 72.3(2) . . . . ?
N1 Ru1 S2 C14 98.1(12) . . . . ?
S3 Ru1 S2 C14 -19.17(19) . . . . ?
S1 Ru1 S2 C14 -107.27(19) . . . . ?
Cl1 Ru1 S2 C14 167.62(19) . . . . ?
N2 Ru1 S2 C13 177.5(2) . . . . ?
N1 Ru1 S2 C13 -156.7(12) . . . . ?
S3 Ru1 S2 C13 86.1(2) . . . . ?
S1 Ru1 S2 C13 -2.0(2) . . . . ?
Cl1 Ru1 S2 C13 -87.2(2) . . . . ?
N2 Ru1 S3 C16 153.4(2) . . . . ?
N1 Ru1 S3 C16 77.6(2) . . . . ?
S2 Ru1 S3 C16 -106.9(2) . . . . ?
S1 Ru1 S3 C16 -19.7(2) . . . . ?
Cl1 Ru1 S3 C16 -35.6(4) . . . . ?
N2 Ru1 S3 C15 -100.7(2) . . . . ?
N1 Ru1 S3 C15 -176.5(2) . . . . ?
S2 Ru1 S3 C15 -1.0(2) . . . . ?
S1 Ru1 S3 C15 86.3(2) . . . . ?
Cl1 Ru1 S3 C15 70.4(4) . . . . ?
N2 Ru1 N1 C1 179.1(4) . . . . ?
S3 Ru1 N1 C1 -90.1(4) . . . . ?
S2 Ru1 N1 C1 152.9(10) . . . . ?
S1 Ru1 N1 C1 -1.6(4) . . . . ?
Cl1 Ru1 N1 C1 83.3(4) . . . . ?
N2 Ru1 N1 C5 2.5(3) . . . . ?
S3 Ru1 N1 C5 93.3(3) . . . . ?
S2 Ru1 N1 C5 -23.7(14) . . . . ?
S1 Ru1 N1 C5 -178.2(3) . . . . ?
Cl1 Ru1 N1 C5 -93.3(3) . . . . ?
N1 Ru1 N2 N3 0.8(3) . . . . ?
S3 Ru1 N2 N3 -93.3(3) . . . . ?
S2 Ru1 N2 N3 178.5(3) . . . . ?
S1 Ru1 N2 N3 -5.0(12) . . . . ?
Cl1 Ru1 N2 N3 87.9(3) . . . . ?
N1 Ru1 N2 C6 173.7(4) . . . . ?
S3 Ru1 N2 C6 79.6(4) . . . . ?
S2 Ru1 N2 C6 -8.6(4) . . . . ?
S1 Ru1 N2 C6 167.9(7) . . . . ?
Cl1 Ru1 N2 C6 -99.2(4) . . . . ?
C6 N2 N3 C5 -177.6(4) . . . . ?
Ru1 N2 N3 C5 -3.8(5) . . . . ?
C5 N1 C1 C2 1.6(7) . . . . ?
Ru1 N1 C1 C2 -174.8(4) . . . . ?
N1 C1 C2 C3 0.8(8) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C1 N1 C5 C4 -3.2(7) . . . . ?
Ru1 N1 C5 C4 173.8(4) . . . . ?
C1 N1 C5 N3 177.5(4) . . . . ?
Ru1 N1 C5 N3 -5.5(5) . . . . ?
C3 C4 C5 N1 2.3(8) . . . . ?
C3 C4 C5 N3 -178.4(5) . . . . ?
N2 N3 C5 N1 6.0(6) . . . . ?
N2 N3 C5 C4 -173.3(4) . . . . ?
N3 N2 C6 C7 56.1(6) . . . . ?
Ru1 N2 C6 C7 -117.4(5) . . . . ?
N3 N2 C6 C11 -125.0(5) . . . . ?
Ru1 N2 C6 C11 61.5(6) . . . . ?
C11 C6 C7 C8 -1.5(8) . . . . ?
N2 C6 C7 C8 177.4(5) . . . . ?
C6 C7 C8 C9 0.8(9) . . . . ?
C7 C8 C9 C10 1.4(10) . . . . ?
C8 C9 C10 C11 -3.0(9) . . . . ?
C9 C10 C11 C6 2.4(8) . . . . ?
C7 C6 C11 C10 -0.1(8) . . . . ?
N2 C6 C11 C10 -179.0(5) . . . . ?
C17 S1 C12 C13 -66.1(5) . . . . ?
Ru1 S1 C12 C13 43.1(4) . . . . ?
S1 C12 C13 S2 -48.4(5) . . . . ?
C14 S2 C13 C12 135.1(4) . . . . ?
Ru1 S2 C13 C12 28.5(4) . . . . ?
C13 S2 C14 C15 -67.0(5) . . . . ?
Ru1 S2 C14 C15 42.3(4) . . . . ?
S2 C14 C15 S3 -46.7(5) . . . . ?
C16 S3 C15 C14 133.5(5) . . . . ?
Ru1 S3 C15 C14 26.9(5) . . . . ?
C15 S3 C16 C17 -66.5(4) . . . . ?
Ru1 S3 C16 C17 43.4(4) . . . . ?
S3 C16 C17 S1 -47.1(5) . . . . ?
C12 S1 C17 C16 133.1(4) . . . . ?
Ru1 S1 C17 C16 26.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.106
# Attachment '- 5 2+.cif'

data_52+
_database_code_depnum_ccdc_archive 'CCDC 823379'
#TrackingRef '- 5 2+.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H24 Cl2 N4 O8 Ru S3'
_chemical_formula_weight         704.57

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   19.033(2)
_cell_length_b                   9.4724(9)
_cell_length_c                   15.2998(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.793(12)
_cell_angle_gamma                90.00
_cell_volume                     2561.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3725
_cell_measurement_theta_min      2.9097
_cell_measurement_theta_max      32.4690

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_T_max  0.8155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19175
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4504
_reflns_number_gt                3019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4504
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_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 0.25687(3) 0.13476(5) 0.30867(3) 0.01475(13) Uani 1 1 d . . .
Cl1 Cl 0.54756(9) 0.22381(16) 0.38693(10) 0.0244(4) Uani 1 1 d . . .
Cl2 Cl -0.04207(11) 0.1434(2) 0.12940(12) 0.0505(5) Uani 1 1 d . . .
S1 S 0.24779(9) -0.10217(15) 0.34711(10) 0.0229(4) Uani 1 1 d . . .
S2 S 0.16735(9) 0.08466(17) 0.16007(10) 0.0229(4) Uani 1 1 d . . .
S3 S 0.34912(8) 0.06558(17) 0.25275(10) 0.0227(4) Uani 1 1 d . . .
O1 O 0.5047(3) 0.1422(5) 0.4276(3) 0.0407(12) Uani 1 1 d . . .
O2 O 0.5068(3) 0.3478(5) 0.3427(3) 0.0418(12) Uani 1 1 d . . .
O3 O 0.6177(3) 0.2635(5) 0.4602(3) 0.0455(13) Uani 1 1 d . . .
O4 O 0.5634(3) 0.1401(5) 0.3180(3) 0.0413(12) Uani 1 1 d . . .
O5 O -0.0228(3) 0.2853(6) 0.1572(4) 0.0617(15) Uani 1 1 d . . .
O6 O 0.0049(4) 0.0577(6) 0.2042(4) 0.100(3) Uani 1 1 d . . .
O7 O -0.0269(4) 0.1099(10) 0.0497(4) 0.127(3) Uani 1 1 d . . .
O8 O -0.1195(3) 0.1223(7) 0.1067(4) 0.0787(19) Uani 1 1 d . . .
N1 N 0.3394(3) 0.1984(5) 0.4346(3) 0.0164(11) Uani 1 1 d . . .
N2 N 0.2739(3) 0.3420(5) 0.2889(3) 0.0194(11) Uani 1 1 d . . .
N3 N 0.3272(3) 0.4120(5) 0.3510(3) 0.0186(11) Uani 1 1 d . . .
N4 N 0.1720(3) 0.1834(5) 0.3570(3) 0.0216(12) Uani 1 1 d . . .
C1 C 0.3708(3) 0.1279(7) 0.5160(4) 0.0222(13) Uani 1 1 d . . .
H1 H 0.3546 0.0341 0.5199 0.027 Uiso 1 1 calc R . .
C2 C 0.4261(3) 0.1864(6) 0.5945(4) 0.0237(14) Uani 1 1 d . . .
H2 H 0.4474 0.1327 0.6507 0.028 Uiso 1 1 calc R . .
C3 C 0.4501(3) 0.3229(6) 0.5908(4) 0.0248(15) Uani 1 1 d . . .
H3 H 0.4874 0.3649 0.6444 0.030 Uiso 1 1 calc R . .
C4 C 0.4190(3) 0.3974(6) 0.5075(4) 0.0211(14) Uani 1 1 d . . .
H4 H 0.4351 0.4908 0.5021 0.025 Uiso 1 1 calc R . .
C5 C 0.3636(3) 0.3319(5) 0.4322(4) 0.0141(12) Uani 1 1 d . . .
C6 C 0.2342(3) 0.4228(6) 0.2058(4) 0.0200(14) Uani 1 1 d . . .
C7 C 0.2741(4) 0.5009(6) 0.1636(4) 0.0266(15) Uani 1 1 d . . .
H7 H 0.3279 0.5026 0.1895 0.032 Uiso 1 1 calc R . .
C8 C 0.2347(5) 0.5763(7) 0.0831(5) 0.0395(19) Uani 1 1 d . . .
H8 H 0.2617 0.6299 0.0533 0.047 Uiso 1 1 calc R . .
C9 C 0.1573(6) 0.5748(8) 0.0455(5) 0.056(3) Uani 1 1 d . . .
H9 H 0.1310 0.6260 -0.0106 0.068 Uiso 1 1 calc R . .
C10 C 0.1165(5) 0.4983(7) 0.0892(5) 0.045(2) Uani 1 1 d . . .
H10 H 0.0628 0.4996 0.0643 0.054 Uiso 1 1 calc R . .
C11 C 0.1561(4) 0.4199(7) 0.1699(4) 0.0291(15) Uani 1 1 d . . .
H11 H 0.1295 0.3653 0.1998 0.035 Uiso 1 1 calc R . .
C12 C 0.1576(4) -0.1542(7) 0.2562(4) 0.0358(17) Uani 1 1 d . . .
H12A H 0.1551 -0.2586 0.2538 0.043 Uiso 1 1 calc R . .
H12B H 0.1161 -0.1204 0.2751 0.043 Uiso 1 1 calc R . .
C13 C 0.1442(4) -0.1014(6) 0.1610(4) 0.0335(17) Uani 1 1 d . . .
H13A H 0.0903 -0.1158 0.1208 0.040 Uiso 1 1 calc R . .
H13B H 0.1751 -0.1568 0.1336 0.040 Uiso 1 1 calc R . .
C14 C 0.2259(4) 0.0793(8) 0.0882(4) 0.0356(17) Uani 1 1 d . . .
H14A H 0.1970 0.0319 0.0278 0.043 Uiso 1 1 calc R . .
H14B H 0.2362 0.1772 0.0738 0.043 Uiso 1 1 calc R . .
C15 C 0.2983(4) 0.0055(8) 0.1334(4) 0.0390(18) Uani 1 1 d . . .
H15A H 0.3302 0.0208 0.0957 0.047 Uiso 1 1 calc R . .
H15B H 0.2887 -0.0971 0.1342 0.047 Uiso 1 1 calc R . .
C16 C 0.3804(3) -0.1050(7) 0.3138(5) 0.0362(17) Uani 1 1 d . . .
H16A H 0.4104 -0.1561 0.2831 0.043 Uiso 1 1 calc R . .
H16B H 0.4141 -0.0861 0.3797 0.043 Uiso 1 1 calc R . .
C17 C 0.3179(4) -0.1964(7) 0.3140(5) 0.0360(17) Uani 1 1 d . . .
H17A H 0.3389 -0.2752 0.3586 0.043 Uiso 1 1 calc R . .
H17B H 0.2927 -0.2374 0.2505 0.043 Uiso 1 1 calc R . .
C18 C 0.1210(3) 0.2074(6) 0.3751(4) 0.0212(13) Uani 1 1 d . . .
C19 C 0.0530(4) 0.2393(8) 0.3948(4) 0.0376(18) Uani 1 1 d . . .
H19A H 0.0271 0.3210 0.3574 0.056 Uiso 1 1 calc R . .
H19B H 0.0674 0.2606 0.4619 0.056 Uiso 1 1 calc R . .
H19C H 0.0190 0.1575 0.3784 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0146(2) 0.0145(2) 0.0146(2) 0.0003(2) 0.00473(18) -0.0002(2)
Cl1 0.0304(9) 0.0193(9) 0.0219(8) 0.0003(6) 0.0078(7) 0.0003(7)
Cl2 0.0485(12) 0.0623(14) 0.0294(10) -0.0115(10) 0.0015(8) 0.0261(12)
S1 0.0308(9) 0.0178(9) 0.0193(8) -0.0006(6) 0.0083(7) -0.0035(7)
S2 0.0195(8) 0.0265(9) 0.0185(8) -0.0012(6) 0.0022(7) 0.0018(7)
S3 0.0192(8) 0.0263(9) 0.0241(8) -0.0042(7) 0.0099(7) -0.0029(7)
O1 0.047(3) 0.035(3) 0.051(3) 0.009(2) 0.030(2) 0.004(3)
O2 0.057(3) 0.025(3) 0.033(3) 0.007(2) 0.004(2) 0.007(2)
O3 0.043(3) 0.040(3) 0.039(3) -0.005(2) -0.002(2) -0.011(2)
O4 0.059(3) 0.042(3) 0.029(2) 0.000(2) 0.024(2) 0.011(3)
O5 0.053(4) 0.058(4) 0.064(4) -0.003(3) 0.010(3) 0.003(3)
O6 0.142(7) 0.057(4) 0.046(4) -0.010(3) -0.030(4) 0.033(4)
O7 0.082(5) 0.254(10) 0.037(3) -0.058(5) 0.013(3) 0.051(6)
O8 0.058(4) 0.084(5) 0.095(5) -0.044(4) 0.029(4) -0.018(4)
N1 0.014(3) 0.016(3) 0.017(3) 0.002(2) 0.003(2) 0.003(2)
N2 0.019(3) 0.021(3) 0.020(3) 0.003(2) 0.009(2) 0.006(2)
N3 0.027(3) 0.011(3) 0.018(3) -0.002(2) 0.009(2) 0.001(2)
N4 0.022(3) 0.022(3) 0.020(3) -0.003(2) 0.006(2) 0.000(2)
C1 0.018(3) 0.019(3) 0.025(3) -0.001(3) 0.002(3) 0.000(3)
C2 0.021(3) 0.027(4) 0.018(3) 0.001(3) 0.001(3) 0.005(3)
C3 0.018(3) 0.029(4) 0.024(4) -0.010(3) 0.004(3) 0.004(3)
C4 0.019(3) 0.013(3) 0.030(4) -0.007(3) 0.009(3) -0.001(2)
C5 0.011(3) 0.010(3) 0.020(3) -0.003(2) 0.004(2) 0.000(2)
C6 0.033(4) 0.010(3) 0.016(3) -0.003(2) 0.008(3) 0.005(3)
C7 0.052(5) 0.013(3) 0.018(3) -0.004(3) 0.016(3) 0.000(3)
C8 0.075(6) 0.020(4) 0.025(4) 0.002(3) 0.021(4) 0.005(4)
C9 0.108(8) 0.032(5) 0.018(4) 0.009(3) 0.011(5) 0.031(5)
C10 0.056(5) 0.032(4) 0.031(4) -0.009(3) -0.003(4) 0.026(4)
C11 0.031(4) 0.024(4) 0.029(4) 0.002(3) 0.007(3) 0.010(3)
C12 0.035(4) 0.036(4) 0.035(4) -0.011(3) 0.011(3) -0.021(3)
C13 0.032(4) 0.027(4) 0.032(4) -0.004(3) 0.001(3) 0.000(3)
C14 0.039(4) 0.051(5) 0.018(3) 0.002(3) 0.012(3) -0.003(4)
C15 0.040(5) 0.054(5) 0.027(4) -0.010(3) 0.017(3) -0.006(4)
C16 0.018(3) 0.032(4) 0.048(4) -0.003(3) 0.000(3) 0.013(3)
C17 0.047(5) 0.024(4) 0.043(4) 0.001(3) 0.024(4) 0.014(3)
C18 0.017(3) 0.025(4) 0.018(3) 0.004(3) 0.002(3) 0.002(3)
C19 0.023(4) 0.059(5) 0.032(4) 0.009(3) 0.012(3) 0.010(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.030(5) . ?
Ru1 N4 2.062(5) . ?
Ru1 N1 2.073(5) . ?
Ru1 S3 2.3152(15) . ?
Ru1 S2 2.3283(16) . ?
Ru1 S1 2.3426(16) . ?
Cl1 O1 1.423(4) . ?
Cl1 O2 1.431(4) . ?
Cl1 O4 1.438(4) . ?
Cl1 O3 1.439(5) . ?
Cl2 O7 1.391(5) . ?
Cl2 O8 1.397(6) . ?
Cl2 O6 1.417(6) . ?
Cl2 O5 1.417(6) . ?
S1 C17 1.826(6) . ?
S1 C12 1.831(6) . ?
S2 C13 1.818(6) . ?
S2 C14 1.834(6) . ?
S3 C15 1.812(6) . ?
S3 C16 1.850(6) . ?
N1 C1 1.342(7) . ?
N1 C5 1.352(7) . ?
N2 N3 1.287(6) . ?
N2 C6 1.435(7) . ?
N3 C5 1.400(7) . ?
N4 C18 1.128(7) . ?
C1 C2 1.384(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C6 C11 1.381(8) . ?
C6 C7 1.381(8) . ?
C7 C8 1.380(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.470(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.469(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.472(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.465(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N2 Ru1 N4 91.55(18) . . ?
N2 Ru1 N1 75.52(18) . . ?
N4 Ru1 N1 91.46(18) . . ?
N2 Ru1 S3 91.92(13) . . ?
N4 Ru1 S3 176.34(14) . . ?
N1 Ru1 S3 90.53(12) . . ?
N2 Ru1 S2 98.67(13) . . ?
N4 Ru1 S2 90.51(14) . . ?
N1 Ru1 S2 173.91(13) . . ?
S3 Ru1 S2 87.82(6) . . ?
N2 Ru1 S1 173.90(14) . . ?
N4 Ru1 S1 89.06(14) . . ?
N1 Ru1 S1 98.41(13) . . ?
S3 Ru1 S1 87.62(6) . . ?
S2 Ru1 S1 87.39(6) . . ?
O1 Cl1 O2 110.8(3) . . ?
O1 Cl1 O4 109.3(3) . . ?
O2 Cl1 O4 109.2(3) . . ?
O1 Cl1 O3 108.5(3) . . ?
O2 Cl1 O3 109.7(3) . . ?
O4 Cl1 O3 109.2(3) . . ?
O7 Cl2 O8 107.1(4) . . ?
O7 Cl2 O6 107.7(4) . . ?
O8 Cl2 O6 114.1(5) . . ?
O7 Cl2 O5 111.4(5) . . ?
O8 Cl2 O5 110.0(4) . . ?
O6 Cl2 O5 106.6(4) . . ?
C17 S1 C12 103.5(3) . . ?
C17 S1 Ru1 105.6(2) . . ?
C12 S1 Ru1 101.7(2) . . ?
C13 S2 C14 100.4(3) . . ?
C13 S2 Ru1 106.4(2) . . ?
C14 S2 Ru1 101.8(2) . . ?
C15 S3 C16 100.7(3) . . ?
C15 S3 Ru1 105.5(2) . . ?
C16 S3 Ru1 101.9(2) . . ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Ru1 129.9(4) . . ?
C5 N1 Ru1 113.3(4) . . ?
N3 N2 C6 113.0(5) . . ?
N3 N2 Ru1 120.9(4) . . ?
C6 N2 Ru1 126.0(4) . . ?
N2 N3 C5 111.8(4) . . ?
C18 N4 Ru1 173.5(5) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 123.9(5) . . ?
N1 C5 N3 118.0(5) . . ?
C4 C5 N3 117.9(5) . . ?
C11 C6 C7 121.5(6) . . ?
C11 C6 N2 118.5(5) . . ?
C7 C6 N2 120.0(5) . . ?
C8 C7 C6 118.9(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.9(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C6 C11 C10 119.2(6) . . ?
C6 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 S1 115.5(4) . . ?
C13 C12 H12A 108.4 . . ?
S1 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
S1 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 S2 112.6(4) . . ?
C12 C13 H13A 109.1 . . ?
S2 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
S2 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 S2 113.8(4) . . ?
C15 C14 H14A 108.8 . . ?
S2 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
S2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 S3 112.4(5) . . ?
C14 C15 H15A 109.1 . . ?
S3 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
S3 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S3 113.9(4) . . ?
C17 C16 H16A 108.8 . . ?
S3 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
S3 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 S1 112.8(5) . . ?
C16 C17 H17A 109.0 . . ?
S1 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
S1 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N4 C18 C19 177.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
N2 Ru1 S1 C17 -84.5(12) . . . . ?
N4 Ru1 S1 C17 179.8(3) . . . . ?
N1 Ru1 S1 C17 -88.9(3) . . . . ?
S3 Ru1 S1 C17 1.3(2) . . . . ?
S2 Ru1 S1 C17 89.2(2) . . . . ?
N2 Ru1 S1 C12 167.8(12) . . . . ?
N4 Ru1 S1 C12 72.0(2) . . . . ?
N1 Ru1 S1 C12 163.4(2) . . . . ?
S3 Ru1 S1 C12 -106.5(2) . . . . ?
S2 Ru1 S1 C12 -18.5(2) . . . . ?
N2 Ru1 S2 C13 179.1(3) . . . . ?
N4 Ru1 S2 C13 -89.2(3) . . . . ?
N1 Ru1 S2 C13 161.9(12) . . . . ?
S3 Ru1 S2 C13 87.5(2) . . . . ?
S1 Ru1 S2 C13 -0.2(2) . . . . ?
N2 Ru1 S2 C14 74.4(3) . . . . ?
N4 Ru1 S2 C14 166.1(3) . . . . ?
N1 Ru1 S2 C14 57.2(12) . . . . ?
S3 Ru1 S2 C14 -17.2(2) . . . . ?
S1 Ru1 S2 C14 -104.9(2) . . . . ?
N2 Ru1 S3 C15 -101.9(3) . . . . ?
N4 Ru1 S3 C15 60(2) . . . . ?
N1 Ru1 S3 C15 -177.5(3) . . . . ?
S2 Ru1 S3 C15 -3.3(3) . . . . ?
S1 Ru1 S3 C15 84.2(3) . . . . ?
N2 Ru1 S3 C16 153.2(3) . . . . ?
N4 Ru1 S3 C16 -45(2) . . . . ?
N1 Ru1 S3 C16 77.7(3) . . . . ?
S2 Ru1 S3 C16 -108.1(2) . . . . ?
S1 Ru1 S3 C16 -20.7(2) . . . . ?
N2 Ru1 N1 C1 173.9(5) . . . . ?
N4 Ru1 N1 C1 82.6(5) . . . . ?
S3 Ru1 N1 C1 -94.3(5) . . . . ?
S2 Ru1 N1 C1 -168.5(9) . . . . ?
S1 Ru1 N1 C1 -6.6(5) . . . . ?
N2 Ru1 N1 C5 -5.8(3) . . . . ?
N4 Ru1 N1 C5 -97.0(4) . . . . ?
S3 Ru1 N1 C5 86.1(3) . . . . ?
S2 Ru1 N1 C5 11.9(14) . . . . ?
S1 Ru1 N1 C5 173.8(3) . . . . ?
N4 Ru1 N2 N3 97.6(4) . . . . ?
N1 Ru1 N2 N3 6.5(4) . . . . ?
S3 Ru1 N2 N3 -83.6(4) . . . . ?
S2 Ru1 N2 N3 -171.7(4) . . . . ?
S1 Ru1 N2 N3 2.0(15) . . . . ?
N4 Ru1 N2 C6 -87.0(4) . . . . ?
N1 Ru1 N2 C6 -178.1(4) . . . . ?
S3 Ru1 N2 C6 91.9(4) . . . . ?
S2 Ru1 N2 C6 3.8(4) . . . . ?
S1 Ru1 N2 C6 177.4(10) . . . . ?
C6 N2 N3 C5 178.4(4) . . . . ?
Ru1 N2 N3 C5 -5.6(6) . . . . ?
N2 Ru1 N4 C18 98(4) . . . . ?
N1 Ru1 N4 C18 173(4) . . . . ?
S3 Ru1 N4 C18 -64(6) . . . . ?
S2 Ru1 N4 C18 -1(4) . . . . ?
S1 Ru1 N4 C18 -89(4) . . . . ?
C5 N1 C1 C2 -0.5(8) . . . . ?
Ru1 N1 C1 C2 179.9(4) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
Ru1 N1 C5 C4 -179.3(4) . . . . ?
C1 N1 C5 N3 -174.6(5) . . . . ?
Ru1 N1 C5 N3 5.1(6) . . . . ?
C3 C4 C5 N1 -1.5(8) . . . . ?
C3 C4 C5 N3 174.1(5) . . . . ?
N2 N3 C5 N1 0.0(7) . . . . ?
N2 N3 C5 C4 -175.9(5) . . . . ?
N3 N2 C6 C11 -133.3(5) . . . . ?
Ru1 N2 C6 C11 51.0(6) . . . . ?
N3 N2 C6 C7 46.9(7) . . . . ?
Ru1 N2 C6 C7 -128.9(5) . . . . ?
C11 C6 C7 C8 -0.7(9) . . . . ?
N2 C6 C7 C8 179.2(5) . . . . ?
C6 C7 C8 C9 0.3(9) . . . . ?
C7 C8 C9 C10 1.1(10) . . . . ?
C8 C9 C10 C11 -2.0(10) . . . . ?
C7 C6 C11 C10 -0.3(9) . . . . ?
N2 C6 C11 C10 179.9(5) . . . . ?
C9 C10 C11 C6 1.6(9) . . . . ?
C17 S1 C12 C13 -67.7(6) . . . . ?
Ru1 S1 C12 C13 41.7(5) . . . . ?
S1 C12 C13 S2 -45.7(7) . . . . ?
C14 S2 C13 C12 130.9(5) . . . . ?
Ru1 S2 C13 C12 25.2(5) . . . . ?
C13 S2 C14 C15 -67.1(6) . . . . ?
Ru1 S2 C14 C15 42.2(6) . . . . ?
S2 C14 C15 S3 -49.3(7) . . . . ?
C16 S3 C15 C14 135.8(5) . . . . ?
Ru1 S3 C15 C14 30.1(5) . . . . ?
C15 S3 C16 C17 -64.5(5) . . . . ?
Ru1 S3 C16 C17 44.1(5) . . . . ?
S3 C16 C17 S1 -46.9(6) . . . . ?
C12 S1 C17 C16 131.7(5) . . . . ?
Ru1 S1 C17 C16 25.2(5) . . . . ?
Ru1 N4 C18 C19 -20(22) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.123
# Attachment '- 6+.cif'

data_6+
_database_code_depnum_ccdc_archive 'CCDC 823380'
#TrackingRef '- 6+.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H21 Cl N4 O6 Ru S3'
_chemical_formula_weight         610.08

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   11.5192(9)
_cell_length_b                   23.074(2)
_cell_length_c                   8.5728(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.618(8)
_cell_angle_gamma                90.00
_cell_volume                     2274.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9264
_cell_measurement_theta_min      2.9566
_cell_measurement_theta_max      32.5635

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15743
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4004
_reflns_number_gt                3684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0205P)^2^+8.2069P] 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    RIDING
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4004
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21753(3) 0.110813(12) 0.43121(4) 0.01245(10) Uani 1 1 d . . .
Cl1 Cl 0.74421(9) 0.09136(5) 0.10271(13) 0.0245(2) Uani 1 1 d . . .
S1 S 0.09466(8) 0.03196(4) 0.37589(11) 0.0150(2) Uani 1 1 d . . .
S2 S 0.37056(8) 0.04468(4) 0.45206(12) 0.0165(2) Uani 1 1 d . . .
S3 S 0.24510(8) 0.11627(4) 0.16346(12) 0.0175(2) Uani 1 1 d . . .
O1 O 0.0744(3) 0.09424(14) 0.6928(4) 0.0291(7) Uani 1 1 d . . .
O2 O 0.2533(3) 0.10346(17) 0.7709(4) 0.0387(9) Uani 1 1 d . . .
O3 O 0.7063(3) 0.11896(17) 0.2387(5) 0.0430(9) Uani 1 1 d . . .
O4 O 0.6466(3) 0.07117(17) 0.0058(5) 0.0453(9) Uani 1 1 d . . .
O5 O 0.8094(4) 0.1312(2) 0.0152(6) 0.0626(13) Uani 1 1 d . . .
O6 O 0.8172(4) 0.0436(2) 0.1492(5) 0.0615(13) Uani 1 1 d . . .
N1 N 0.0933(3) 0.17518(14) 0.4028(4) 0.0191(7) Uani 1 1 d . . .
N2 N 0.3093(3) 0.18529(14) 0.4727(4) 0.0174(7) Uani 1 1 d . . .
N3 N 0.2598(3) 0.23450(14) 0.4468(4) 0.0211(8) Uani 1 1 d . . .
N4 N 0.1773(3) 0.10129(14) 0.6634(4) 0.0182(7) Uani 1 1 d . . .
C1 C -0.0225(3) 0.17093(18) 0.3707(5) 0.0221(9) Uani 1 1 d . . .
H1 H -0.0576 0.1336 0.3690 0.027 Uiso 1 1 calc R . .
C2 C -0.0921(4) 0.21906(19) 0.3402(6) 0.0284(10) Uani 1 1 d . . .
H2 H -0.1733 0.2146 0.3169 0.034 Uiso 1 1 calc R . .
C3 C -0.0426(4) 0.27385(19) 0.3440(6) 0.0284(10) Uani 1 1 d . . .
H3 H -0.0893 0.3072 0.3230 0.034 Uiso 1 1 calc R . .
C4 C 0.0757(4) 0.27921(19) 0.3789(5) 0.0262(10) Uani 1 1 d . . .
H4 H 0.1117 0.3163 0.3838 0.031 Uiso 1 1 calc R . .
C5 C 0.1409(4) 0.22921(17) 0.4065(5) 0.0215(9) Uani 1 1 d . . .
C6 C 0.4318(3) 0.19133(18) 0.5187(5) 0.0200(9) Uani 1 1 d . . .
C7 C 0.4819(4) 0.15536(17) 0.6327(5) 0.0226(9) Uani 1 1 d . . .
H7 H 0.4368 0.1266 0.6803 0.027 Uiso 1 1 calc R . .
C8 C 0.5999(4) 0.16186(18) 0.6770(6) 0.0265(10) Uani 1 1 d . . .
H8 H 0.6353 0.1377 0.7561 0.032 Uiso 1 1 calc R . .
C9 C 0.6649(4) 0.2031(2) 0.6065(6) 0.0299(10) Uani 1 1 d . . .
H9 H 0.7454 0.2069 0.6364 0.036 Uiso 1 1 calc R . .
C10 C 0.6147(4) 0.2393(2) 0.4928(6) 0.0353(12) Uani 1 1 d . . .
H10 H 0.6604 0.2678 0.4454 0.042 Uiso 1 1 calc R . .
C11 C 0.4969(4) 0.2339(2) 0.4479(6) 0.0301(11) Uani 1 1 d . . .
H11 H 0.4614 0.2587 0.3705 0.036 Uiso 1 1 calc R . .
C12 C 0.1798(3) -0.02919(17) 0.4529(5) 0.0212(9) Uani 1 1 d . . .
H12A H 0.1775 -0.0298 0.5681 0.025 Uiso 1 1 calc R . .
H12B H 0.1440 -0.0656 0.4118 0.025 Uiso 1 1 calc R . .
C13 C 0.3056(4) -0.02684(17) 0.4102(6) 0.0231(9) Uani 1 1 d . . .
H13A H 0.3096 -0.0356 0.2976 0.028 Uiso 1 1 calc R . .
H13B H 0.3510 -0.0568 0.4702 0.028 Uiso 1 1 calc R . .
C14 C 0.4457(4) 0.0582(2) 0.2738(6) 0.0258(10) Uani 1 1 d . . .
H14A H 0.4949 0.0932 0.2898 0.031 Uiso 1 1 calc R . .
H14B H 0.4978 0.0251 0.2560 0.031 Uiso 1 1 calc R . .
C15 C 0.3656(4) 0.0669(2) 0.1289(5) 0.0251(9) Uani 1 1 d . . .
H15A H 0.3337 0.0289 0.0938 0.030 Uiso 1 1 calc R . .
H15B H 0.4109 0.0827 0.0443 0.030 Uiso 1 1 calc R . .
C16 C 0.1187(4) 0.07570(19) 0.0820(5) 0.0240(9) Uani 1 1 d . . .
H16A H 0.0487 0.1004 0.0856 0.029 Uiso 1 1 calc R . .
H16B H 0.1299 0.0669 -0.0291 0.029 Uiso 1 1 calc R . .
C17 C 0.0978(4) 0.01977(19) 0.1668(5) 0.0229(9) Uani 1 1 d . . .
H17A H 0.1603 -0.0082 0.1466 0.028 Uiso 1 1 calc R . .
H17B H 0.0228 0.0028 0.1266 0.028 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01345(16) 0.01194(16) 0.01191(17) 0.00109(11) 0.00051(11) -0.00025(11)
Cl1 0.0220(5) 0.0289(5) 0.0229(6) 0.0008(4) 0.0041(4) 0.0006(4)
S1 0.0150(4) 0.0162(5) 0.0138(5) 0.0011(4) 0.0011(4) -0.0019(4)
S2 0.0144(4) 0.0155(5) 0.0193(5) 0.0004(4) -0.0009(4) 0.0005(4)
S3 0.0198(5) 0.0206(5) 0.0123(5) 0.0033(4) 0.0025(4) -0.0025(4)
O1 0.0220(16) 0.0380(18) 0.0276(18) -0.0019(14) 0.0039(13) -0.0058(13)
O2 0.0283(17) 0.073(3) 0.0142(17) 0.0053(16) -0.0015(14) -0.0100(17)
O3 0.039(2) 0.051(2) 0.041(2) -0.0219(18) 0.0157(16) -0.0064(17)
O4 0.039(2) 0.057(2) 0.039(2) -0.0071(18) -0.0063(17) -0.0115(18)
O5 0.054(3) 0.077(3) 0.058(3) 0.020(2) 0.017(2) -0.026(2)
O6 0.078(3) 0.070(3) 0.036(2) 0.006(2) 0.000(2) 0.046(2)
N1 0.0170(17) 0.0156(16) 0.024(2) 0.0001(14) -0.0015(14) 0.0004(13)
N2 0.0170(16) 0.0174(17) 0.0176(18) 0.0016(13) 0.0004(13) -0.0009(13)
N3 0.0199(17) 0.0156(17) 0.027(2) 0.0012(14) -0.0017(15) 0.0008(14)
N4 0.0216(18) 0.0155(16) 0.0175(18) 0.0012(13) 0.0007(14) -0.0021(13)
C1 0.016(2) 0.020(2) 0.030(2) 0.0006(18) 0.0021(17) -0.0001(16)
C2 0.018(2) 0.029(2) 0.038(3) -0.003(2) -0.0030(19) 0.0063(18)
C3 0.028(2) 0.023(2) 0.033(3) -0.0026(19) -0.004(2) 0.0112(18)
C4 0.032(2) 0.017(2) 0.029(3) -0.0012(18) -0.0027(19) 0.0025(18)
C5 0.022(2) 0.0142(19) 0.027(2) 0.0009(17) -0.0039(18) -0.0003(16)
C6 0.017(2) 0.020(2) 0.022(2) -0.0029(16) -0.0021(16) -0.0022(16)
C7 0.024(2) 0.0140(19) 0.030(2) -0.0046(17) -0.0040(18) -0.0007(16)
C8 0.025(2) 0.021(2) 0.032(3) -0.0075(18) -0.0106(19) 0.0046(18)
C9 0.020(2) 0.037(3) 0.032(3) -0.004(2) -0.0049(19) -0.0037(19)
C10 0.025(2) 0.042(3) 0.039(3) 0.008(2) 0.000(2) -0.012(2)
C11 0.024(2) 0.032(2) 0.033(3) 0.009(2) -0.006(2) -0.0065(19)
C12 0.023(2) 0.0145(19) 0.025(2) 0.0046(16) -0.0026(17) -0.0013(16)
C13 0.022(2) 0.0128(19) 0.034(3) -0.0018(17) -0.0029(18) 0.0009(16)
C14 0.017(2) 0.028(2) 0.033(3) 0.0013(19) 0.0045(18) 0.0003(17)
C15 0.022(2) 0.031(2) 0.023(2) -0.0006(18) 0.0094(18) 0.0013(18)
C16 0.023(2) 0.032(2) 0.016(2) 0.0036(18) -0.0031(17) -0.0067(18)
C17 0.023(2) 0.027(2) 0.018(2) -0.0040(17) -0.0017(17) -0.0064(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.037(3) . ?
Ru1 N1 2.066(3) . ?
Ru1 N4 2.084(4) . ?
Ru1 S2 2.3298(10) . ?
Ru1 S1 2.3353(10) . ?
Ru1 S3 2.3404(11) . ?
Cl1 O3 1.421(4) . ?
Cl1 O6 1.427(4) . ?
Cl1 O5 1.429(4) . ?
Cl1 O4 1.433(4) . ?
S1 C17 1.817(4) . ?
S1 C12 1.818(4) . ?
S2 C14 1.830(5) . ?
S2 C13 1.838(4) . ?
S3 C16 1.832(4) . ?
S3 C15 1.835(4) . ?
O1 N4 1.237(4) . ?
O2 N4 1.232(5) . ?
N1 C1 1.348(5) . ?
N1 C5 1.362(5) . ?
N2 N3 1.284(5) . ?
N2 C6 1.448(5) . ?
N3 C5 1.397(5) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C6 C7 1.381(6) . ?
C6 C11 1.397(6) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.519(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.508(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 76.25(13) . . ?
N2 Ru1 N4 93.80(13) . . ?
N1 Ru1 N4 89.66(14) . . ?
N2 Ru1 S2 99.05(9) . . ?
N1 Ru1 S2 174.22(10) . . ?
N4 Ru1 S2 94.05(9) . . ?
N2 Ru1 S1 173.66(9) . . ?
N1 Ru1 S1 97.45(9) . . ?
N4 Ru1 S1 86.75(9) . . ?
S2 Ru1 S1 87.21(3) . . ?
N2 Ru1 S3 91.43(10) . . ?
N1 Ru1 S3 88.94(10) . . ?
N4 Ru1 S3 174.10(9) . . ?
S2 Ru1 S3 87.80(4) . . ?
S1 Ru1 S3 87.75(4) . . ?
O3 Cl1 O6 108.8(3) . . ?
O3 Cl1 O5 110.0(3) . . ?
O6 Cl1 O5 108.9(3) . . ?
O3 Cl1 O4 110.5(2) . . ?
O6 Cl1 O4 109.7(3) . . ?
O5 Cl1 O4 108.9(3) . . ?
C17 S1 C12 101.2(2) . . ?
C17 S1 Ru1 105.75(14) . . ?
C12 S1 Ru1 103.00(13) . . ?
C14 S2 C13 101.4(2) . . ?
C14 S2 Ru1 102.68(14) . . ?
C13 S2 Ru1 106.05(13) . . ?
C16 S3 C15 102.3(2) . . ?
C16 S3 Ru1 101.11(14) . . ?
C15 S3 Ru1 106.00(15) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Ru1 129.8(3) . . ?
C5 N1 Ru1 112.3(3) . . ?
N3 N2 C6 112.1(3) . . ?
N3 N2 Ru1 119.7(3) . . ?
C6 N2 Ru1 127.9(3) . . ?
N2 N3 C5 112.5(3) . . ?
O2 N4 O1 119.8(4) . . ?
O2 N4 Ru1 121.3(3) . . ?
O1 N4 Ru1 118.8(3) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 N3 118.2(3) . . ?
C4 C5 N3 118.7(4) . . ?
C7 C6 C11 121.2(4) . . ?
C7 C6 N2 119.4(4) . . ?
C11 C6 N2 119.4(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 118.9(4) . . ?
C10 C11 H11 120.6 . . ?
C6 C11 H11 120.6 . . ?
C13 C12 S1 112.7(3) . . ?
C13 C12 H12A 109.0 . . ?
S1 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
S1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 S2 111.6(3) . . ?
C12 C13 H13A 109.3 . . ?
S2 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
S2 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 S2 114.4(3) . . ?
C15 C14 H14A 108.7 . . ?
S2 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
S2 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 S3 112.2(3) . . ?
C14 C15 H15A 109.2 . . ?
S3 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
S3 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 S3 113.7(3) . . ?
C17 C16 H16A 108.8 . . ?
S3 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
S3 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 S1 110.9(3) . . ?
C16 C17 H17A 109.5 . . ?
S1 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?

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
N2 Ru1 S1 C17 85.0(9) . . . . ?
N1 Ru1 S1 C17 91.00(18) . . . . ?
N4 Ru1 S1 C17 -179.77(18) . . . . ?
S2 Ru1 S1 C17 -85.55(15) . . . . ?
S3 Ru1 S1 C17 2.36(15) . . . . ?
N2 Ru1 S1 C12 -169.2(9) . . . . ?
N1 Ru1 S1 C12 -163.21(18) . . . . ?
N4 Ru1 S1 C12 -73.98(18) . . . . ?
S2 Ru1 S1 C12 20.24(16) . . . . ?
S3 Ru1 S1 C12 108.15(16) . . . . ?
N2 Ru1 S2 C14 -71.85(18) . . . . ?
N1 Ru1 S2 C14 -36.6(10) . . . . ?
N4 Ru1 S2 C14 -166.36(17) . . . . ?
S1 Ru1 S2 C14 107.10(15) . . . . ?
S3 Ru1 S2 C14 19.25(15) . . . . ?
N2 Ru1 S2 C13 -177.89(19) . . . . ?
N1 Ru1 S2 C13 -142.6(10) . . . . ?
N4 Ru1 S2 C13 87.60(18) . . . . ?
S1 Ru1 S2 C13 1.06(16) . . . . ?
S3 Ru1 S2 C13 -86.80(16) . . . . ?
N2 Ru1 S3 C16 -154.34(18) . . . . ?
N1 Ru1 S3 C16 -78.12(18) . . . . ?
N4 Ru1 S3 C16 -1.8(9) . . . . ?
S2 Ru1 S3 C16 106.66(15) . . . . ?
S1 Ru1 S3 C16 19.37(15) . . . . ?
N2 Ru1 S3 C15 99.32(18) . . . . ?
N1 Ru1 S3 C15 175.53(18) . . . . ?
N4 Ru1 S3 C15 -108.1(9) . . . . ?
S2 Ru1 S3 C15 0.32(15) . . . . ?
S1 Ru1 S3 C15 -86.97(15) . . . . ?
N2 Ru1 N1 C1 -177.6(4) . . . . ?
N4 Ru1 N1 C1 -83.6(4) . . . . ?
S2 Ru1 N1 C1 146.5(8) . . . . ?
S1 Ru1 N1 C1 3.1(4) . . . . ?
S3 Ru1 N1 C1 90.7(4) . . . . ?
N2 Ru1 N1 C5 7.9(3) . . . . ?
N4 Ru1 N1 C5 101.9(3) . . . . ?
S2 Ru1 N1 C5 -28.1(12) . . . . ?
S1 Ru1 N1 C5 -171.4(3) . . . . ?
S3 Ru1 N1 C5 -83.8(3) . . . . ?
N1 Ru1 N2 N3 -8.1(3) . . . . ?
N4 Ru1 N2 N3 -96.8(3) . . . . ?
S2 Ru1 N2 N3 168.5(3) . . . . ?
S1 Ru1 N2 N3 -2.0(12) . . . . ?
S3 Ru1 N2 N3 80.5(3) . . . . ?
N1 Ru1 N2 C6 177.4(4) . . . . ?
N4 Ru1 N2 C6 88.6(3) . . . . ?
S2 Ru1 N2 C6 -6.1(3) . . . . ?
S1 Ru1 N2 C6 -176.6(7) . . . . ?
S3 Ru1 N2 C6 -94.1(3) . . . . ?
C6 N2 N3 C5 -178.4(3) . . . . ?
Ru1 N2 N3 C5 6.2(5) . . . . ?
N2 Ru1 N4 O2 -51.0(3) . . . . ?
N1 Ru1 N4 O2 -127.2(3) . . . . ?
S2 Ru1 N4 O2 48.3(3) . . . . ?
S1 Ru1 N4 O2 135.3(3) . . . . ?
S3 Ru1 N4 O2 156.5(8) . . . . ?
N2 Ru1 N4 O1 127.8(3) . . . . ?
N1 Ru1 N4 O1 51.7(3) . . . . ?
S2 Ru1 N4 O1 -132.8(3) . . . . ?
S1 Ru1 N4 O1 -45.8(3) . . . . ?
S3 Ru1 N4 O1 -24.6(11) . . . . ?
C5 N1 C1 C2 0.8(6) . . . . ?
Ru1 N1 C1 C2 -173.5(3) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C1 N1 C5 C4 0.0(7) . . . . ?
Ru1 N1 C5 C4 175.3(4) . . . . ?
C1 N1 C5 N3 177.0(4) . . . . ?
Ru1 N1 C5 N3 -7.7(5) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C3 C4 C5 N3 -177.9(4) . . . . ?
N2 N3 C5 N1 1.3(6) . . . . ?
N2 N3 C5 C4 178.5(4) . . . . ?
N3 N2 C6 C7 141.4(4) . . . . ?
Ru1 N2 C6 C7 -43.7(5) . . . . ?
N3 N2 C6 C11 -37.9(5) . . . . ?
Ru1 N2 C6 C11 137.0(4) . . . . ?
C11 C6 C7 C8 -0.2(7) . . . . ?
N2 C6 C7 C8 -179.5(4) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C6 -0.5(8) . . . . ?
C7 C6 C11 C10 0.8(7) . . . . ?
N2 C6 C11 C10 -179.9(4) . . . . ?
C17 S1 C12 C13 64.8(3) . . . . ?
Ru1 S1 C12 C13 -44.5(3) . . . . ?
S1 C12 C13 S2 48.8(4) . . . . ?
C14 S2 C13 C12 -134.9(3) . . . . ?
Ru1 S2 C13 C12 -28.0(3) . . . . ?
C13 S2 C14 C15 67.4(4) . . . . ?
Ru1 S2 C14 C15 -42.1(3) . . . . ?
S2 C14 C15 S3 45.9(4) . . . . ?
C16 S3 C15 C14 -131.0(3) . . . . ?
Ru1 S3 C15 C14 -25.5(3) . . . . ?
C15 S3 C16 C17 63.9(4) . . . . ?
Ru1 S3 C16 C17 -45.3(3) . . . . ?
S3 C16 C17 S1 51.4(4) . . . . ?
C12 S1 C17 C16 -137.1(3) . . . . ?
Ru1 S1 C17 C16 -30.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.123