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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_gs1
#TrackingRef 'gs1 RuCl2(PyPzH)dmso2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
RuCl2(PyPzH)dmso2
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H19 Cl2 N3 O2 Ru S2), H2 O'
_chemical_formula_sum            'C24 H40 Cl4 N6 O5 Ru2 S4'
_chemical_formula_weight         964.80

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   C2/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                   24.7647(10)
_cell_length_b                   11.7498(5)
_cell_length_c                   14.0980(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3070(10)
_cell_angle_gamma                90.00
_cell_volume                     3677.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6587
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.744958
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28194
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.30
_reflns_number_total             4562
_reflns_number_gt                4217
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The N-H hydrogen and OH hydrogen have been placed
from the electron density fourier map.
NH hydrogen refined without constrains.
O-H hydrogen bon distance constrained to 0.86(1)A. Ueq constrained to 1.5
times those of the attached Oxigen.
;

_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^)+(0.0407P)^2^+3.0368P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4562
_refine_ls_number_parameters     215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.010
_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 0.125766(6) 0.796937(11) 0.079228(11) 0.02851(6) Uani 1 1 d . . .
S1 S 0.22196(2) 0.84098(4) 0.19028(4) 0.04091(12) Uani 1 1 d . . .
Cl1 Cl 0.08875(2) 0.95594(5) 0.14138(4) 0.04663(13) Uani 1 1 d . . .
N1 N 0.03888(7) 0.73041(14) -0.01835(12) 0.0329(3) Uani 1 1 d . . .
O1 O 0.26834(8) 0.78217(17) 0.16888(18) 0.0664(6) Uani 1 1 d . . .
C1 C -0.01388(9) 0.77521(19) -0.03170(18) 0.0423(4) Uani 1 1 d . . .
H1A H -0.0142 0.8463 -0.0029 0.051 Uiso 1 1 calc R . .
S2 S 0.12836(2) 0.89835(4) -0.05349(4) 0.03311(10) Uani 1 1 d . . .
Cl2 Cl 0.11849(3) 0.67670(5) 0.21313(4) 0.04848(13) Uani 1 1 d . . .
N2 N 0.19419(7) 0.60463(15) 0.02283(14) 0.0379(3) Uani 1 1 d . . .
H2B H 0.2316(12) 0.637(2) 0.065(2) 0.048(7) Uiso 1 1 d . . .
O2 O 0.18599(7) 0.94806(16) -0.04070(14) 0.0567(4) Uani 1 1 d . . .
C2 C -0.06786(10) 0.7186(2) -0.0871(2) 0.0496(5) Uani 1 1 d . . .
H2A H -0.1038 0.7512 -0.0949 0.060 Uiso 1 1 calc R . .
N3 N 0.14414(7) 0.65296(13) 0.01918(12) 0.0322(3) Uani 1 1 d . . .
C4 C -0.01418(9) 0.56636(18) -0.11752(17) 0.0429(4) Uani 1 1 d . . .
H4A H -0.0134 0.4956 -0.1465 0.051 Uiso 1 1 calc R . .
C5 C 0.03859(8) 0.62595(16) -0.06060(14) 0.0338(4) Uani 1 1 d . . .
C6 C 0.09824(8) 0.58575(15) -0.04112(14) 0.0338(4) Uani 1 1 d . . .
C7 C 0.11917(10) 0.49207(18) -0.07660(17) 0.0429(4) Uani 1 1 d . . .
H7A H 0.0967 0.4324 -0.1192 0.052 Uiso 1 1 calc R . .
C8 C 0.18018(10) 0.50805(19) -0.03450(18) 0.0456(5) Uani 1 1 d . . .
H8A H 0.2073 0.4603 -0.0439 0.055 Uiso 1 1 calc R . .
C9 C 0.23857(11) 0.9892(2) 0.2026(2) 0.0547(6) Uani 1 1 d . . .
H9A H 0.2800 1.0006 0.2518 0.082 Uiso 1 1 calc R . .
H9B H 0.2132 1.0275 0.2278 0.082 Uiso 1 1 calc R . .
H9C H 0.2315 1.0195 0.1349 0.082 Uiso 1 1 calc R . .
C10 C 0.24020(14) 0.8154(3) 0.3258(2) 0.0671(8) Uani 1 1 d . . .
H10A H 0.2802 0.8423 0.3696 0.101 Uiso 1 1 calc R . .
H10B H 0.2381 0.7352 0.3368 0.101 Uiso 1 1 calc R . .
H10C H 0.2121 0.8549 0.3438 0.101 Uiso 1 1 calc R . .
C11 C 0.07523(14) 1.0112(3) -0.0996(2) 0.0704(8) Uani 1 1 d . . .
H11A H 0.0775 1.0478 -0.1586 0.106 Uiso 1 1 calc R . .
H11B H 0.0840 1.0654 -0.0437 0.106 Uiso 1 1 calc R . .
H11C H 0.0354 0.9813 -0.1214 0.106 Uiso 1 1 calc R . .
C12 C 0.10355(13) 0.8172(2) -0.17195(18) 0.0518(5) Uani 1 1 d . . .
H12A H 0.1022 0.8649 -0.2282 0.078 Uiso 1 1 calc R . .
H12B H 0.0641 0.7875 -0.1902 0.078 Uiso 1 1 calc R . .
H12C H 0.1310 0.7554 -0.1614 0.078 Uiso 1 1 calc R . .
C3 C -0.06786(10) 0.6137(2) -0.13053(19) 0.0504(5) Uani 1 1 d . . .
H3A H -0.1039 0.5751 -0.1684 0.061 Uiso 1 1 calc R . .
O1W O 0.0000 0.3055(5) -0.2500 0.190(4) Uani 1 2 d SD . .
H1W H -0.014(6) 0.247(5) -0.289(6) 0.285 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.02869(9) 0.02877(9) 0.02941(9) -0.00299(5) 0.01409(6) -0.00061(5)
S1 0.0324(2) 0.0415(3) 0.0429(3) -0.0096(2) 0.0114(2) -0.00188(19)
Cl1 0.0498(3) 0.0442(3) 0.0507(3) -0.0138(2) 0.0267(2) 0.0045(2)
N1 0.0319(7) 0.0347(7) 0.0345(7) -0.0020(6) 0.0168(6) -0.0011(6)
O1 0.0368(8) 0.0696(12) 0.0860(14) -0.0278(10) 0.0210(9) 0.0030(8)
C1 0.0358(10) 0.0439(10) 0.0501(11) -0.0028(9) 0.0216(9) 0.0018(8)
S2 0.0332(2) 0.0329(2) 0.0360(2) 0.00112(17) 0.01796(18) 0.00151(16)
Cl2 0.0573(3) 0.0513(3) 0.0414(3) 0.0068(2) 0.0259(2) -0.0054(2)
N2 0.0349(8) 0.0396(9) 0.0432(9) 0.0011(7) 0.0208(7) 0.0054(7)
O2 0.0471(9) 0.0717(11) 0.0547(9) 0.0040(8) 0.0257(7) -0.0173(8)
C2 0.0307(9) 0.0574(13) 0.0603(14) 0.0014(10) 0.0198(10) 0.0013(9)
N3 0.0318(7) 0.0322(7) 0.0348(7) 0.0009(6) 0.0167(6) 0.0024(6)
C4 0.0410(10) 0.0394(10) 0.0448(10) -0.0044(8) 0.0159(9) -0.0080(8)
C5 0.0358(9) 0.0330(9) 0.0332(8) -0.0005(7) 0.0158(7) -0.0022(7)
C6 0.0378(9) 0.0307(8) 0.0349(8) -0.0010(7) 0.0180(7) -0.0001(7)
C7 0.0513(11) 0.0356(10) 0.0470(11) -0.0083(8) 0.0264(9) -0.0003(8)
C8 0.0511(11) 0.0419(11) 0.0531(12) -0.0021(9) 0.0316(10) 0.0096(9)
C9 0.0517(13) 0.0480(12) 0.0618(14) -0.0165(11) 0.0228(11) -0.0174(10)
C10 0.0664(17) 0.0706(17) 0.0406(12) -0.0001(11) 0.0021(12) -0.0096(13)
C11 0.0862(19) 0.0677(17) 0.0731(17) 0.0310(14) 0.0497(16) 0.0440(16)
C12 0.0715(16) 0.0510(12) 0.0358(10) -0.0020(9) 0.0262(11) -0.0101(11)
C3 0.0340(10) 0.0548(13) 0.0551(12) 0.0015(10) 0.0131(9) -0.0105(9)
O1W 0.159(6) 0.136(5) 0.357(13) 0.000 0.189(8) 0.000

_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 2.0314(15) . ?
Ru1 N1 2.1236(15) . ?
Ru1 S2 2.2432(5) . ?
Ru1 S1 2.2558(5) . ?
Ru1 Cl1 2.4105(5) . ?
Ru1 Cl2 2.4277(5) . ?
S1 O1 1.4815(18) . ?
S1 C9 1.780(2) . ?
S1 C10 1.783(3) . ?
N1 C1 1.342(2) . ?
N1 C5 1.363(2) . ?
C1 C2 1.383(3) . ?
C1 H1A 0.9300 . ?
S2 O2 1.4772(16) . ?
S2 C11 1.776(2) . ?
S2 C12 1.779(2) . ?
N2 N3 1.344(2) . ?
N2 C8 1.346(3) . ?
N2 H2B 0.93(3) . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9300 . ?
N3 C6 1.335(2) . ?
C4 C3 1.376(3) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.456(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.369(3) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C3 H3A 0.9300 . ?
O1W H1W 0.86(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N1 76.89(6) . . ?
N3 Ru1 S2 90.02(4) . . ?
N1 Ru1 S2 92.90(4) . . ?
N3 Ru1 S1 96.75(4) . . ?
N1 Ru1 S1 171.60(5) . . ?
S2 Ru1 S1 92.592(19) . . ?
N3 Ru1 Cl1 171.26(4) . . ?
N1 Ru1 Cl1 94.67(5) . . ?
S2 Ru1 Cl1 92.728(19) . . ?
S1 Ru1 Cl1 91.413(19) . . ?
N3 Ru1 Cl2 86.96(5) . . ?
N1 Ru1 Cl2 83.48(5) . . ?
S2 Ru1 Cl2 175.727(19) . . ?
S1 Ru1 Cl2 90.76(2) . . ?
Cl1 Ru1 Cl2 89.84(2) . . ?
O1 S1 C9 108.05(12) . . ?
O1 S1 C10 106.76(15) . . ?
C9 S1 C10 97.03(13) . . ?
O1 S1 Ru1 115.29(8) . . ?
C9 S1 Ru1 114.80(9) . . ?
C10 S1 Ru1 113.15(10) . . ?
C1 N1 C5 118.40(17) . . ?
C1 N1 Ru1 126.18(14) . . ?
C5 N1 Ru1 114.97(12) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
O2 S2 C11 105.57(14) . . ?
O2 S2 C12 103.86(11) . . ?
C11 S2 C12 99.49(14) . . ?
O2 S2 Ru1 119.44(7) . . ?
C11 S2 Ru1 114.29(9) . . ?
C12 S2 Ru1 111.87(8) . . ?
N3 N2 C8 110.19(17) . . ?
N3 N2 H2B 119.3(15) . . ?
C8 N2 H2B 130.4(16) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C6 N3 N2 106.56(15) . . ?
C6 N3 Ru1 118.25(12) . . ?
N2 N3 Ru1 135.17(13) . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N1 C5 C4 122.01(18) . . ?
N1 C5 C6 113.65(15) . . ?
C4 C5 C6 124.33(18) . . ?
N3 C6 C7 110.32(17) . . ?
N3 C6 C5 115.75(16) . . ?
C7 C6 C5 133.85(18) . . ?
C8 C7 C6 104.43(18) . . ?
C8 C7 H7A 127.8 . . ?
C6 C7 H7A 127.8 . . ?
N2 C8 C7 108.50(18) . . ?
N2 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C3 C2 119.55(19) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?

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 O1 16.58(12) . . . . ?
N1 Ru1 S1 O1 57.0(3) . . . . ?
S2 Ru1 S1 O1 -73.75(11) . . . . ?
Cl1 Ru1 S1 O1 -166.54(11) . . . . ?
Cl2 Ru1 S1 O1 103.60(11) . . . . ?
N3 Ru1 S1 C9 143.15(11) . . . . ?
N1 Ru1 S1 C9 -176.4(3) . . . . ?
S2 Ru1 S1 C9 52.83(10) . . . . ?
Cl1 Ru1 S1 C9 -39.97(10) . . . . ?
Cl2 Ru1 S1 C9 -129.82(10) . . . . ?
N3 Ru1 S1 C10 -106.72(12) . . . . ?
N1 Ru1 S1 C10 -66.3(3) . . . . ?
S2 Ru1 S1 C10 162.96(12) . . . . ?
Cl1 Ru1 S1 C10 70.16(12) . . . . ?
Cl2 Ru1 S1 C10 -19.69(12) . . . . ?
N3 Ru1 N1 C1 178.47(18) . . . . ?
S2 Ru1 N1 C1 -92.19(17) . . . . ?
S1 Ru1 N1 C1 137.0(3) . . . . ?
Cl1 Ru1 N1 C1 0.78(17) . . . . ?
Cl2 Ru1 N1 C1 90.08(17) . . . . ?
N3 Ru1 N1 C5 6.30(13) . . . . ?
S2 Ru1 N1 C5 95.65(13) . . . . ?
S1 Ru1 N1 C5 -35.1(4) . . . . ?
Cl1 Ru1 N1 C5 -171.38(12) . . . . ?
Cl2 Ru1 N1 C5 -82.08(13) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
Ru1 N1 C1 C2 -172.22(17) . . . . ?
N3 Ru1 S2 O2 -89.83(10) . . . . ?
N1 Ru1 S2 O2 -166.71(10) . . . . ?
S1 Ru1 S2 O2 6.94(9) . . . . ?
Cl1 Ru1 S2 O2 98.48(9) . . . . ?
Cl2 Ru1 S2 O2 -134.7(3) . . . . ?
N3 Ru1 S2 C11 143.81(14) . . . . ?
N1 Ru1 S2 C11 66.93(14) . . . . ?
S1 Ru1 S2 C11 -119.43(13) . . . . ?
Cl1 Ru1 S2 C11 -27.89(14) . . . . ?
Cl2 Ru1 S2 C11 98.9(3) . . . . ?
N3 Ru1 S2 C12 31.71(11) . . . . ?
N1 Ru1 S2 C12 -45.17(11) . . . . ?
S1 Ru1 S2 C12 128.47(10) . . . . ?
Cl1 Ru1 S2 C12 -139.99(10) . . . . ?
Cl2 Ru1 S2 C12 -13.2(3) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
C8 N2 N3 C6 0.0(2) . . . . ?
C8 N2 N3 Ru1 -178.49(15) . . . . ?
N1 Ru1 N3 C6 -4.46(13) . . . . ?
S2 Ru1 N3 C6 -97.43(13) . . . . ?
S1 Ru1 N3 C6 169.96(13) . . . . ?
Cl1 Ru1 N3 C6 10.9(4) . . . . ?
Cl2 Ru1 N3 C6 79.55(13) . . . . ?
N1 Ru1 N3 N2 173.93(18) . . . . ?
S2 Ru1 N3 N2 80.96(17) . . . . ?
S1 Ru1 N3 N2 -11.66(18) . . . . ?
Cl1 Ru1 N3 N2 -170.7(2) . . . . ?
Cl2 Ru1 N3 N2 -102.06(17) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
Ru1 N1 C5 C4 173.75(15) . . . . ?
C1 N1 C5 C6 -179.91(17) . . . . ?
Ru1 N1 C5 C6 -7.1(2) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C6 -179.9(2) . . . . ?
N2 N3 C6 C7 0.3(2) . . . . ?
Ru1 N3 C6 C7 179.09(13) . . . . ?
N2 N3 C6 C5 -176.74(15) . . . . ?
Ru1 N3 C6 C5 2.1(2) . . . . ?
N1 C5 C6 N3 3.5(2) . . . . ?
C4 C5 C6 N3 -177.38(18) . . . . ?
N1 C5 C6 C7 -172.6(2) . . . . ?
C4 C5 C6 C7 6.5(3) . . . . ?
N3 C6 C7 C8 -0.5(2) . . . . ?
C5 C6 C7 C8 175.8(2) . . . . ?
N3 N2 C8 C7 -0.3(2) . . . . ?
C6 C7 C8 N2 0.5(2) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 933633'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gsvampz
#TrackingRef 'gsvampz RuCl2(Pz-H)dmso3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
RuCl2(Pz-H)dmso3
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H22 Cl2 N2 O3 Ru S3'
_chemical_formula_sum            'C9 H22 Cl2 N2 O3 Ru S3'
_chemical_formula_weight         474.44

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   P21

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

_cell_length_a                   8.531(7)
_cell_length_b                   13.122(11)
_cell_length_c                   8.953(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.997(13)
_cell_angle_gamma                90.00
_cell_volume                     893.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4221
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.808368
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8492
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         28.79
_reflns_number_total             3561
_reflns_number_gt                3346
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+12.0161P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(11)
_refine_ls_number_reflns         3561
_refine_ls_number_parameters     187
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.187
_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 0.32241(11) 0.41374(6) 0.69488(10) 0.0255(2) Uani 1 1 d . . .
S1 S 0.5342(4) 0.4728(2) 0.9473(4) 0.0344(7) Uani 1 1 d . . .
C1 C 0.604(2) 0.6011(11) 0.948(2) 0.045(3) Uani 1 1 d . . .
H1A H 0.6766 0.6225 1.0609 0.068 Uiso 1 1 calc R . .
H1B H 0.5026 0.6447 0.8974 0.068 Uiso 1 1 calc R . .
H1C H 0.6695 0.6051 0.8847 0.068 Uiso 1 1 calc R . .
O1 O 0.4909(15) 0.4693(9) 1.0917(13) 0.051(3) Uani 1 1 d . . .
Cl1 Cl 0.4654(5) 0.2482(2) 0.7563(4) 0.0406(8) Uani 1 1 d . . .
N1 N 0.1627(13) 0.3493(7) 0.7993(11) 0.025(2) Uani 1 1 d . . .
C2 C 0.7380(18) 0.4076(17) 1.0224(19) 0.059(5) Uani 1 1 d . . .
H2A H 0.8175 0.4335 1.1310 0.088 Uiso 1 1 calc R . .
H2B H 0.7875 0.4179 0.9463 0.088 Uiso 1 1 calc R . .
H2C H 0.7195 0.3361 1.0306 0.088 Uiso 1 1 calc R . .
S2 S 0.1667(5) 0.5643(2) 0.6457(4) 0.0347(7) Uani 1 1 d . . .
Cl2 Cl 0.1102(4) 0.3455(2) 0.4236(4) 0.0383(7) Uani 1 1 d . . .
N2 N 0.2068(16) 0.3488(9) 0.9645(14) 0.040(3) Uani 1 1 d . . .
H2D H 0.2974 0.3796 1.0393 0.048 Uiso 1 1 calc R . .
S3 S 0.4874(4) 0.4583(2) 0.5588(4) 0.0352(7) Uani 1 1 d . . .
C3 C 0.109(3) 0.5939(13) 0.808(2) 0.058(5) Uani 1 1 d . . .
H3A H 0.0671 0.6627 0.7952 0.087 Uiso 1 1 calc R . .
H3B H 0.2109 0.5867 0.9150 0.087 Uiso 1 1 calc R . .
H3C H 0.0187 0.5482 0.8025 0.087 Uiso 1 1 calc R . .
O3 O 0.6653(17) 0.5058(11) 0.6607(16) 0.061(3) Uani 1 1 d . . .
C4 C -0.053(2) 0.5597(14) 0.473(2) 0.061(5) Uani 1 1 d . . .
H4A H -0.1100 0.6240 0.4644 0.091 Uiso 1 1 calc R . .
H4B H -0.1185 0.5066 0.4928 0.091 Uiso 1 1 calc R . .
H4C H -0.0457 0.5461 0.3710 0.091 Uiso 1 1 calc R . .
C6 C 0.371(2) 0.5385(12) 0.379(2) 0.047(4) Uani 1 1 d . . .
H6A H 0.4482 0.5579 0.3326 0.070 Uiso 1 1 calc R . .
H6B H 0.3298 0.5984 0.4120 0.070 Uiso 1 1 calc R . .
H6C H 0.2722 0.5019 0.2961 0.070 Uiso 1 1 calc R . .
C7 C 0.0948(19) 0.2955(10) 0.9982(19) 0.039(3) Uani 1 1 d U . .
H7A H 0.1017 0.2847 1.1037 0.046 Uiso 1 1 calc R . .
C8 C -0.036(2) 0.2588(12) 0.846(2) 0.045(3) Uani 1 1 d . . .
H8A H -0.1323 0.2188 0.8290 0.053 Uiso 1 1 calc R . .
C9 C 0.0118(18) 0.2959(10) 0.7237(18) 0.037(3) Uani 1 1 d . . .
H9A H -0.0514 0.2851 0.6088 0.045 Uiso 1 1 calc R . .
C5 C 0.529(2) 0.3518(12) 0.450(2) 0.048(4) Uani 1 1 d . . .
H5A H 0.5721 0.3775 0.3749 0.072 Uiso 1 1 calc R . .
H5B H 0.4222 0.3147 0.3875 0.072 Uiso 1 1 calc R . .
H5C H 0.6158 0.3074 0.5306 0.072 Uiso 1 1 calc R . .
O2 O 0.2518(16) 0.6569(8) 0.6219(16) 0.056(3) 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 0.0302(4) 0.0209(3) 0.0219(4) -0.0008(3) 0.0087(3) -0.0003(3)
S1 0.0356(16) 0.0341(15) 0.0276(15) -0.0059(11) 0.0092(12) -0.0046(12)
C1 0.050(9) 0.046(8) 0.046(8) -0.018(6) 0.028(7) -0.020(6)
O1 0.055(6) 0.062(7) 0.033(5) -0.014(5) 0.017(5) -0.013(5)
Cl1 0.055(2) 0.0267(13) 0.0426(18) 0.0060(12) 0.0239(15) 0.0087(13)
N1 0.032(5) 0.033(5) 0.020(5) -0.006(3) 0.022(4) -0.009(4)
C2 0.031(6) 0.081(11) 0.047(8) -0.019(9) 0.002(6) 0.018(9)
S2 0.0398(17) 0.0264(13) 0.0339(17) 0.0028(11) 0.0132(13) 0.0060(12)
Cl2 0.0403(17) 0.0411(15) 0.0272(15) -0.0056(11) 0.0099(12) -0.0072(13)
N2 0.037(6) 0.046(6) 0.030(6) 0.003(5) 0.009(5) -0.010(5)
S3 0.0383(17) 0.0331(13) 0.0320(16) -0.0004(12) 0.0141(13) -0.0030(12)
C3 0.065(11) 0.051(9) 0.072(12) -0.004(8) 0.043(9) 0.031(8)
O3 0.053(7) 0.083(9) 0.053(7) -0.020(6) 0.030(6) -0.026(6)
C4 0.043(9) 0.054(9) 0.059(11) 0.004(8) 0.000(8) 0.015(7)
C6 0.064(10) 0.045(7) 0.055(10) 0.025(7) 0.047(8) 0.009(7)
C7 0.039(3) 0.039(3) 0.038(3) 0.0004(10) 0.0180(15) -0.0005(10)
C8 0.038(7) 0.045(7) 0.052(9) 0.005(6) 0.022(6) -0.014(6)
C9 0.035(7) 0.039(7) 0.037(7) -0.004(5) 0.015(5) -0.005(5)
C5 0.060(10) 0.047(8) 0.043(8) -0.005(6) 0.029(7) 0.004(7)
O2 0.061(7) 0.030(5) 0.067(8) 0.007(5) 0.020(6) -0.002(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.145(9) . ?
Ru1 S1 2.295(3) . ?
Ru1 S2 2.309(3) . ?
Ru1 S3 2.316(4) . ?
Ru1 Cl1 2.429(4) . ?
Ru1 Cl2 2.447(3) . ?
S1 O1 1.499(12) . ?
S1 C2 1.774(15) . ?
S1 C1 1.784(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C9 1.347(16) . ?
N1 N2 1.351(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
S2 O2 1.479(11) . ?
S2 C3 1.777(17) . ?
S2 C4 1.807(16) . ?
N2 C7 1.325(19) . ?
N2 H2D 0.8600 . ?
S3 O3 1.506(12) . ?
S3 C6 1.799(15) . ?
S3 C5 1.829(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.40(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.42(2) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 94.4(3) . . ?
N1 Ru1 S2 89.8(3) . . ?
S1 Ru1 S2 91.51(13) . . ?
N1 Ru1 S3 170.6(3) . . ?
S1 Ru1 S3 92.16(14) . . ?
S2 Ru1 S3 96.78(14) . . ?
N1 Ru1 Cl1 84.4(3) . . ?
S1 Ru1 Cl1 89.39(12) . . ?
S2 Ru1 Cl1 174.14(14) . . ?
S3 Ru1 Cl1 88.97(13) . . ?
N1 Ru1 Cl2 87.6(3) . . ?
S1 Ru1 Cl2 176.63(14) . . ?
S2 Ru1 Cl2 91.24(12) . . ?
S3 Ru1 Cl2 85.57(14) . . ?
Cl1 Ru1 Cl2 88.08(13) . . ?
O1 S1 C2 103.9(8) . . ?
O1 S1 C1 103.9(7) . . ?
C2 S1 C1 100.8(10) . . ?
O1 S1 Ru1 116.5(5) . . ?
C2 S1 Ru1 114.1(6) . . ?
C1 S1 Ru1 115.7(6) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 N1 N2 106.0(10) . . ?
C9 N1 Ru1 129.6(9) . . ?
N2 N1 Ru1 124.3(8) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 S2 C3 105.9(9) . . ?
O2 S2 C4 106.8(8) . . ?
C3 S2 C4 98.3(10) . . ?
O2 S2 Ru1 116.9(5) . . ?
C3 S2 Ru1 112.3(5) . . ?
C4 S2 Ru1 114.7(6) . . ?
C7 N2 N1 112.4(11) . . ?
C7 N2 H2D 123.8 . . ?
N1 N2 H2D 123.8 . . ?
O3 S3 C6 107.2(8) . . ?
O3 S3 C5 104.6(8) . . ?
C6 S3 C5 97.6(8) . . ?
O3 S3 Ru1 118.2(5) . . ?
C6 S3 Ru1 113.4(5) . . ?
C5 S3 Ru1 113.6(6) . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 107.3(13) . . ?
N2 C7 H7A 126.3 . . ?
C8 C7 H7A 126.3 . . ?
C7 C8 C9 104.8(12) . . ?
C7 C8 H8A 127.6 . . ?
C9 C8 H8A 127.6 . . ?
N1 C9 C8 109.5(12) . . ?
N1 C9 H9A 125.3 . . ?
C8 C9 H9A 125.3 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
N1 Ru1 S1 O1 -10.6(6) . . . . ?
S2 Ru1 S1 O1 79.3(6) . . . . ?
S3 Ru1 S1 O1 176.1(6) . . . . ?
Cl1 Ru1 S1 O1 -94.9(6) . . . . ?
Cl2 Ru1 S1 O1 -136(2) . . . . ?
N1 Ru1 S1 C2 110.6(9) . . . . ?
S2 Ru1 S1 C2 -159.5(9) . . . . ?
S3 Ru1 S1 C2 -62.6(9) . . . . ?
Cl1 Ru1 S1 C2 26.3(9) . . . . ?
Cl2 Ru1 S1 C2 -15(2) . . . . ?
N1 Ru1 S1 C1 -133.2(7) . . . . ?
S2 Ru1 S1 C1 -43.3(6) . . . . ?
S3 Ru1 S1 C1 53.6(6) . . . . ?
Cl1 Ru1 S1 C1 142.5(6) . . . . ?
Cl2 Ru1 S1 C1 101(2) . . . . ?
S1 Ru1 N1 C9 -177.4(10) . . . . ?
S2 Ru1 N1 C9 91.1(11) . . . . ?
S3 Ru1 N1 C9 -43(3) . . . . ?
Cl1 Ru1 N1 C9 -88.4(11) . . . . ?
Cl2 Ru1 N1 C9 -0.1(11) . . . . ?
S1 Ru1 N1 N2 -3.0(10) . . . . ?
S2 Ru1 N1 N2 -94.5(10) . . . . ?
S3 Ru1 N1 N2 130.9(16) . . . . ?
Cl1 Ru1 N1 N2 85.9(10) . . . . ?
Cl2 Ru1 N1 N2 174.3(10) . . . . ?
N1 Ru1 S2 O2 160.1(6) . . . . ?
S1 Ru1 S2 O2 65.8(6) . . . . ?
S3 Ru1 S2 O2 -26.6(6) . . . . ?
Cl1 Ru1 S2 O2 164.4(13) . . . . ?
Cl2 Ru1 S2 O2 -112.3(6) . . . . ?
N1 Ru1 S2 C3 37.4(8) . . . . ?
S1 Ru1 S2 C3 -57.0(8) . . . . ?
S3 Ru1 S2 C3 -149.4(8) . . . . ?
Cl1 Ru1 S2 C3 41.7(16) . . . . ?
Cl2 Ru1 S2 C3 125.0(8) . . . . ?
N1 Ru1 S2 C4 -73.7(9) . . . . ?
S1 Ru1 S2 C4 -168.0(8) . . . . ?
S3 Ru1 S2 C4 99.6(8) . . . . ?
Cl1 Ru1 S2 C4 -69.4(15) . . . . ?
Cl2 Ru1 S2 C4 13.9(8) . . . . ?
C9 N1 N2 C7 1.8(15) . . . . ?
Ru1 N1 N2 C7 -173.6(9) . . . . ?
N1 Ru1 S3 O3 -133.2(19) . . . . ?
S1 Ru1 S3 O3 0.8(7) . . . . ?
S2 Ru1 S3 O3 92.6(7) . . . . ?
Cl1 Ru1 S3 O3 -88.5(7) . . . . ?
Cl2 Ru1 S3 O3 -176.7(7) . . . . ?
N1 Ru1 S3 C6 100.1(19) . . . . ?
S1 Ru1 S3 C6 -125.9(7) . . . . ?
S2 Ru1 S3 C6 -34.1(7) . . . . ?
Cl1 Ru1 S3 C6 144.8(7) . . . . ?
Cl2 Ru1 S3 C6 56.6(7) . . . . ?
N1 Ru1 S3 C5 -10(2) . . . . ?
S1 Ru1 S3 C5 123.9(6) . . . . ?
S2 Ru1 S3 C5 -144.3(6) . . . . ?
Cl1 Ru1 S3 C5 34.5(6) . . . . ?
Cl2 Ru1 S3 C5 -53.6(6) . . . . ?
N1 N2 C7 C8 -1.0(17) . . . . ?
N2 C7 C8 C9 -0.1(17) . . . . ?
N2 N1 C9 C8 -1.9(15) . . . . ?
Ru1 N1 C9 C8 173.3(10) . . . . ?
C7 C8 C9 N1 1.3(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.848
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         1.589
_refine_diff_density_min         -3.964
_refine_diff_density_rms         0.274

_database_code_depnum_ccdc_archive 'CCDC 933634'