# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
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#  fide research purposes only. It may contain copyright material
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data_rdohnb

# start Validation Reply Form
_vrf_THETM01_rdohnb              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_rdohnb              
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.821 Why ? 
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
# end Validation Reply Form






_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H26 Cl2 N2 O4 Ru S2'
_chemical_formula_sum            'C22 H26 Cl2 N2 O4 Ru S2'
_chemical_formula_weight         618.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.653(2)
_cell_length_b                   13.226(3)
_cell_length_c                   15.989(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.583(9)
_cell_angle_gamma                90
_cell_volume                     2550.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.29
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    8.700
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0804 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.7389.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.817
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19835
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         4.426
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2784
_reflns_number_total             3762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H) groups
2.a Riding coordinates:
 O2(H2), N2(H2A)
2.b Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.12577(2) 0.21400(2) 0.43925(2) 0.02902(10) Uani 1 1 d . . . . .
Cl1 Cl 0.06386(9) 0.34225(8) 0.32893(6) 0.0486(3) Uani 1 1 d . . . . .
Cl2 Cl 0.17897(9) 0.09809(9) 0.55760(7) 0.0556(3) Uani 1 1 d . . . . .
S1 S 0.05984(8) 0.09405(8) 0.33702(6) 0.0355(2) Uani 1 1 d . . . . .
S2 S 0.29503(8) 0.20968(9) 0.42284(7) 0.0503(3) Uani 1 1 d . . . . .
O1 O -0.02772(19) 0.2250(2) 0.46201(16) 0.0336(6) Uani 1 1 d . . . . .
O2 O 0.0911(2) 0.5350(2) 0.59949(17) 0.0406(7) Uani 1 1 d . . . . .
H2 H 0.0559 0.5716 0.6263 0.061 Uiso 1 1 d R U . . .
O3 O 0.0941(2) 0.0939(2) 0.25621(18) 0.0489(8) Uani 1 1 d . . . . .
O4 O 0.3843(2) 0.2628(3) 0.4902(2) 0.0826(13) Uani 1 1 d . . . . .
N1 N 0.1523(2) 0.3276(2) 0.53761(19) 0.0322(7) Uani 1 1 d . . . . .
N2 N 0.0591(2) 0.3360(2) 0.56678(19) 0.0333(7) Uani 1 1 d . . . . .
H2A H 0.0574 0.3907 0.6085 0.050 Uiso 1 1 d R U . . .
C1 C 0.2387(3) 0.3825(3) 0.5724(2) 0.0340(9) Uani 1 1 d . . . . .
H1 H 0.2957 0.3701 0.5483 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2677(3) 0.4593(3) 0.6406(2) 0.0314(9) Uani 1 1 d . . . . .
C3 C 0.3827(3) 0.4623(3) 0.6943(2) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.4207(3) 0.5421(3) 0.7553(3) 0.0414(10) Uani 1 1 d . . . . .
C5 C 0.3434(4) 0.6150(3) 0.7640(3) 0.0508(12) Uani 1 1 d . . . . .
H5 H 0.3669 0.6669 0.8046 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2357(4) 0.6110(3) 0.7145(3) 0.0444(11) Uani 1 1 d . . . . .
H6 H 0.1864 0.6600 0.7217 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1977(3) 0.5339(3) 0.6526(2) 0.0358(9) Uani 1 1 d . . . . .
C8 C 0.4597(3) 0.3858(4) 0.6904(3) 0.0520(12) Uani 1 1 d . . . . .
H8 H 0.4369 0.3318 0.6518 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5675(4) 0.3908(4) 0.7430(3) 0.0675(15) Uani 1 1 d . . . . .
H9 H 0.6170 0.3402 0.7396 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6039(4) 0.4703(4) 0.8013(3) 0.0712(16) Uani 1 1 d . . . . .
H10 H 0.6774 0.4730 0.8362 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5322(4) 0.5438(4) 0.8071(3) 0.0595(13) Uani 1 1 d . . . . .
H11 H 0.5573 0.5968 0.8463 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0319(3) 0.2860(3) 0.5203(2) 0.0304(9) Uani 1 1 d . . . . .
C13 C -0.1407(3) 0.3071(3) 0.5353(2) 0.0340(9) Uani 1 1 d . . . . .
C14 C -0.1611(3) 0.3940(4) 0.5747(3) 0.0481(12) Uani 1 1 d . . . . .
H14 H -0.1037 0.4390 0.5994 0.058 Uiso 1 1 calc R U . . .
C15 C -0.2675(4) 0.4149(4) 0.5777(3) 0.0656(15) Uani 1 1 d . . . . .
H15 H -0.2814 0.4738 0.6044 0.079 Uiso 1 1 calc R U . . .
C16 C -0.3526(4) 0.3478(5) 0.5408(3) 0.0707(16) Uani 1 1 d . . . . .
H16 H -0.4240 0.3618 0.5423 0.085 Uiso 1 1 calc R U . . .
C17 C -0.3319(4) 0.2617(4) 0.5025(4) 0.0701(16) Uani 1 1 d . . . . .
H17 H -0.3893 0.2164 0.4784 0.084 Uiso 1 1 calc R U . . .
C18 C -0.2265(3) 0.2407(4) 0.4990(3) 0.0539(12) Uani 1 1 d . . . . .
H18 H -0.2132 0.1817 0.4722 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0772(4) -0.0326(3) 0.3779(3) 0.0585(13) Uani 1 1 d . . . . .
H19A H 0.0559 -0.0363 0.4306 0.088 Uiso 1 1 calc R U . . .
H19B H 0.1535 -0.0521 0.3905 0.088 Uiso 1 1 calc R U . . .
H19C H 0.0315 -0.0773 0.3346 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0873(3) 0.0988(4) 0.3037(3) 0.0548(13) Uani 1 1 d . . . . .
H20A H -0.1126 0.0990 0.3545 0.082 Uiso 1 1 calc R U . . .
H20B H -0.1167 0.0407 0.2682 0.082 Uiso 1 1 calc R U . . .
H20C H -0.1121 0.1592 0.2702 0.082 Uiso 1 1 calc R U . . .
C21 C 0.3008(4) 0.2554(4) 0.3191(4) 0.0789(17) Uani 1 1 d . . . . .
H21A H 0.2442 0.2231 0.2729 0.118 Uiso 1 1 calc R U . . .
H21B H 0.3722 0.2404 0.3127 0.118 Uiso 1 1 calc R U . . .
H21C H 0.2892 0.3272 0.3160 0.118 Uiso 1 1 calc R U . . .
C22 C 0.3467(4) 0.0852(4) 0.4192(4) 0.0745(17) Uani 1 1 d . . . . .
H22A H 0.2927 0.0459 0.3765 0.112 Uiso 1 1 calc R U . . .
H22B H 0.3614 0.0542 0.4759 0.112 Uiso 1 1 calc R U . . .
H22C H 0.4140 0.0883 0.4034 0.112 Uiso 1 1 calc R U . . .


_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 Cl1 2.4015(11) . ?
Ru1 Cl2 2.3694(11) . ?
Ru1 S1 2.2497(10) . ?
Ru1 S2 2.2357(10) . ?
Ru1 O1 2.086(2) . ?
Ru1 N1 2.127(3) . ?
S1 O3 1.482(3) . ?
S1 C19 1.787(4) . ?
S1 C20 1.776(4) . ?
S2 O4 1.481(3) . ?
S2 C21 1.787(5) . ?
S2 C22 1.779(5) . ?
O1 C12 1.246(4) . ?
O2 H2 0.8556 . ?
O2 C7 1.359(4) . ?
N1 N2 1.397(4) . ?
N1 C1 1.290(4) . ?
N2 H2A 0.9891 . ?
N2 C12 1.342(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.453(5) . ?
C2 C3 1.450(5) . ?
C2 C7 1.377(5) . ?
C3 C4 1.420(5) . ?
C3 C8 1.419(6) . ?
C4 C5 1.409(6) . ?
C4 C11 1.403(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.355(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.402(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.492(5) . ?
C13 C14 1.372(5) . ?
C13 C18 1.381(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
Cl2 Ru1 Cl1 173.98(4) . . ?
S1 Ru1 Cl1 89.85(4) . . ?
S1 Ru1 Cl2 94.45(4) . . ?
S2 Ru1 Cl1 92.48(4) . . ?
S2 Ru1 Cl2 91.49(5) . . ?
S2 Ru1 S1 93.14(4) . . ?
O1 Ru1 Cl1 87.96(7) . . ?
O1 Ru1 Cl2 87.75(8) . . ?
O1 Ru1 S1 90.89(7) . . ?
O1 Ru1 S2 175.94(7) . . ?
O1 Ru1 N1 76.65(10) . . ?
N1 Ru1 Cl1 89.30(9) . . ?
N1 Ru1 Cl2 85.59(9) . . ?
N1 Ru1 S1 167.53(8) . . ?
N1 Ru1 S2 99.32(8) . . ?
O3 S1 Ru1 119.51(12) . . ?
O3 S1 C19 106.3(2) . . ?
O3 S1 C20 107.14(19) . . ?
C19 S1 Ru1 114.68(15) . . ?
C20 S1 Ru1 108.55(15) . . ?
C20 S1 C19 98.3(2) . . ?
O4 S2 Ru1 116.74(13) . . ?
O4 S2 C21 106.2(2) . . ?
O4 S2 C22 104.8(2) . . ?
C21 S2 Ru1 114.17(18) . . ?
C22 S2 Ru1 113.70(18) . . ?
C22 S2 C21 99.5(3) . . ?
C12 O1 Ru1 115.4(2) . . ?
C7 O2 H2 105.1 . . ?
N2 N1 Ru1 110.0(2) . . ?
C1 N1 Ru1 129.8(2) . . ?
C1 N1 N2 120.1(3) . . ?
N1 N2 H2A 118.4 . . ?
C12 N2 N1 116.5(3) . . ?
C12 N2 H2A 123.0 . . ?
N1 C1 H1 112.6 . . ?
N1 C1 C2 134.9(3) . . ?
C2 C1 H1 112.6 . . ?
C3 C2 C1 116.3(3) . . ?
C7 C2 C1 125.3(3) . . ?
C7 C2 C3 118.1(3) . . ?
C4 C3 C2 119.9(4) . . ?
C8 C3 C2 122.3(4) . . ?
C8 C3 C4 117.8(3) . . ?
C5 C4 C3 118.4(4) . . ?
C11 C4 C3 119.3(4) . . ?
C11 C4 C5 122.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
O2 C7 C2 118.6(3) . . ?
O2 C7 C6 119.8(3) . . ?
C2 C7 C6 121.5(4) . . ?
C3 C8 H8 119.7 . . ?
C9 C8 C3 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C4 C11 H11 119.2 . . ?
C10 C11 C4 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
O1 C12 N2 120.6(3) . . ?
O1 C12 C13 119.4(3) . . ?
N2 C12 C13 119.9(3) . . ?
C14 C13 C12 122.8(3) . . ?
C14 C13 C18 119.5(4) . . ?
C18 C13 C12 117.4(4) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S2 C21 H21A 109.5 . . ?
S2 C21 H21B 109.5 . . ?
S2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 Cl1 0.86 2.18 3.024(3) 167.9 3_566
N2 H2A O2 0.99 1.97 2.690(4) 127.6 .
N2 H2A O3 0.99 2.27 3.069(4) 136.7 4_566

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
Ru1 O1 C12 N2 -3.1(4) . . . . ?
Ru1 O1 C12 C13 173.8(2) . . . . ?
Ru1 N1 N2 C12 -10.1(4) . . . . ?
Ru1 N1 C1 C2 -178.0(3) . . . . ?
O1 C12 C13 C14 -157.4(4) . . . . ?
O1 C12 C13 C18 15.5(5) . . . . ?
N1 N2 C12 O1 9.3(5) . . . . ?
N1 N2 C12 C13 -167.6(3) . . . . ?
N1 C1 C2 C3 145.9(4) . . . . ?
N1 C1 C2 C7 -40.3(7) . . . . ?
N2 N1 C1 C2 -0.6(7) . . . . ?
N2 C12 C13 C14 19.5(5) . . . . ?
N2 C12 C13 C18 -167.6(4) . . . . ?
C1 N1 N2 C12 172.0(3) . . . . ?
C1 C2 C3 C4 172.6(3) . . . . ?
C1 C2 C3 C8 -9.3(5) . . . . ?
C1 C2 C7 O2 2.9(6) . . . . ?
C1 C2 C7 C6 -173.5(4) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C2 C3 C4 C11 179.8(4) . . . . ?
C2 C3 C8 C9 -179.3(4) . . . . ?
C3 C2 C7 O2 176.6(3) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C11 C10 -1.1(7) . . . . ?
C3 C8 C9 C10 0.1(8) . . . . ?
C4 C3 C8 C9 -1.2(6) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C5 C4 C11 C10 176.4(5) . . . . ?
C5 C6 C7 O2 -175.7(4) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C7 C2 C3 C4 -1.7(5) . . . . ?
C7 C2 C3 C8 176.3(4) . . . . ?
C8 C3 C4 C5 -175.9(4) . . . . ?
C8 C3 C4 C11 1.7(6) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 C4 0.0(8) . . . . ?
C11 C4 C5 C6 -178.8(4) . . . . ?
C12 C13 C14 C15 172.5(4) . . . . ?
C12 C13 C18 C17 -173.2(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C16 C17 C18 C13 0.6(8) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 838986'
#######################################################################
#
#                 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_ndb


# start Validation Reply Form
_vrf_THETM01_ndb                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector. Under 
these experimental conditions the maximum angle that can be 
collected is 120 degrees two-theta.
;
_vrf_PLAT019_ndb                 
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.822 Why ? 
RESPONSE: Data was collected on a Bruker GADDS instrument with 
Cu-source and MWPC (multiwire proportional counter) detector
which has geometrical restrictions.
;
# end Validation Reply Form

_audit_creation_date             2014-06-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H24 Cl2 N2 O4 Ru S3'
_chemical_formula_sum            'C20 H24 Cl2 N2 O4 Ru S3'
_chemical_formula_weight         624.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4046(12)
_cell_length_b                   13.4333(14)
_cell_length_c                   15.3847(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.526(6)
_cell_angle_gamma                90
_cell_volume                     2457.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8180
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      62.411
_cell_measurement_theta_min      3.720
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    9.808
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.6529.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47368
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.994
_diffrn_reflns_theta_min         4.452
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER GADDS D8 Discover'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3067
_reflns_number_total             3642
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H16 of C16, All N(H) groups, All O(H) groups
 At 1.2 times of:
  H8 of C8, H6 of C6, H5 of C5, H1 of C1, H9 of C9, H10 of C10, H11 of C11,
  H14 of C14, H15 of C15
2.a Riding coordinates:
 C16(H16), N2(H2), O2(H2A)
2.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62410(2) 0.28072(2) -0.06011(2) 0.00821(9) Uani 1 1 d . . . . .
S1 S 0.24560(6) 0.25450(6) 0.00152(6) 0.0197(2) Uani 1 1 d . . . . .
S2 S 0.79484(6) 0.28653(6) -0.08173(5) 0.01467(18) Uani 1 1 d . . . . .
S3 S 0.55923(6) 0.40678(5) -0.15682(5) 0.01061(17) Uani 1 1 d . . . . .
Cl1 Cl 0.68244(6) 0.38525(6) 0.06890(5) 0.01584(18) Uani 1 1 d . . . . .
Cl2 Cl 0.55671(6) 0.16393(6) -0.18269(5) 0.01515(18) Uani 1 1 d . . . . .
C1 C 0.7407(2) 0.1091(2) 0.0694(2) 0.0112(7) Uani 1 1 d . . . . .
H1 H 0.7987 0.1218 0.0416 0.013 Uiso 1 1 calc R U . . .
C2 C 0.7714(2) 0.0336(2) 0.1402(2) 0.0105(7) Uani 1 1 d . . . . .
C3 C 0.8879(2) 0.0342(2) 0.1951(2) 0.0120(7) Uani 1 1 d . . . . .
C4 C 0.9277(2) -0.0438(2) 0.2589(2) 0.0130(7) Uani 1 1 d . . . . .
C5 C 0.8509(2) -0.1174(2) 0.2695(2) 0.0142(7) Uani 1 1 d . . . . .
H5 H 0.8766 -0.1693 0.3124 0.017 Uiso 1 1 calc R U . . .
C6 C 0.7409(2) -0.1158(2) 0.2196(2) 0.0139(7) Uani 1 1 d . . . . .
H6 H 0.6907 -0.1655 0.2286 0.017 Uiso 1 1 calc R U . . .
C7 C 0.7016(2) -0.0403(2) 0.1545(2) 0.0108(7) Uani 1 1 d . . . . .
C8 C 0.9630(2) 0.1122(2) 0.1912(2) 0.0153(7) Uani 1 1 d . . . . .
H8 H 0.9383 0.1656 0.1499 0.018 Uiso 1 1 calc R U . . .
C9 C 1.0716(3) 0.1112(2) 0.2471(2) 0.0196(8) Uani 1 1 d . . . . .
H9 H 1.1207 0.1645 0.2440 0.023 Uiso 1 1 calc R U . . .
C10 C 1.1114(3) 0.0335(2) 0.3082(2) 0.0208(8) Uani 1 1 d . . . . .
H10 H 1.1868 0.0338 0.3458 0.025 Uiso 1 1 calc R U . . .
C11 C 1.0411(2) -0.0426(2) 0.3135(2) 0.0169(8) Uani 1 1 d . . . . .
H11 H 1.0684 -0.0958 0.3546 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4667(2) 0.2044(2) 0.0268(2) 0.0107(7) Uani 1 1 d . . . . .
C13 C 0.3614(2) 0.1800(2) 0.04625(19) 0.0110(7) Uani 1 1 d . . . . .
C14 C 0.3324(3) 0.0959(2) 0.0842(2) 0.0157(7) Uani 1 1 d . . . . .
H14 H 0.3843 0.0450 0.1114 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2165(3) 0.0930(3) 0.0786(2) 0.0196(8) Uani 1 1 d . . . . .
H15 H 0.1823 0.0401 0.1022 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1596(3) 0.1736(3) 0.0359(2) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.0826 0.1926 0.0194 0.033 Uiso 1 1 d R U . . .
C17 C 0.7989(3) 0.2445(3) -0.1905(2) 0.0253(9) Uani 1 1 d . . . . .
H17A H 0.8760 0.2492 -0.1949 0.038 Uiso 1 1 calc R U . . .
H17B H 0.7493 0.2861 -0.2375 0.038 Uiso 1 1 calc R U . . .
H17C H 0.7736 0.1751 -0.1990 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8466(3) 0.4097(2) -0.0850(2) 0.0225(8) Uani 1 1 d . . . . .
H18A H 0.9213 0.4070 -0.0947 0.034 Uiso 1 1 calc R U . . .
H18B H 0.8517 0.4433 -0.0275 0.034 Uiso 1 1 calc R U . . .
H18C H 0.7952 0.4467 -0.1348 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5821(3) 0.5285(2) -0.1081(2) 0.0158(7) Uani 1 1 d . . . . .
H19A H 0.5511 0.5783 -0.1551 0.024 Uiso 1 1 calc R U . . .
H19B H 0.6629 0.5398 -0.0823 0.024 Uiso 1 1 calc R U . . .
H19C H 0.5446 0.5341 -0.0602 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4094(2) 0.4057(2) -0.1870(2) 0.0168(8) Uani 1 1 d . . . . .
H20A H 0.3797 0.4603 -0.2292 0.025 Uiso 1 1 calc R U . . .
H20B H 0.3846 0.4140 -0.1323 0.025 Uiso 1 1 calc R U . . .
H20C H 0.3814 0.3421 -0.2160 0.025 Uiso 1 1 calc R U . . .
N1 N 0.65158(19) 0.16282(18) 0.03601(16) 0.0097(5) Uani 1 1 d . . . . .
N2 N 0.56035(19) 0.15428(18) 0.07088(16) 0.0113(6) Uani 1 1 d . . . . .
H2 H 0.5594 0.1066 0.1125 0.017 Uiso 1 1 d R U . . .
O1 O 0.46812(16) 0.26728(15) -0.03257(13) 0.0115(5) Uani 1 1 d . . . . .
O2 O 0.59254(15) -0.04193(14) 0.10142(13) 0.0128(5) Uani 1 1 d . . . . .
H2A H 0.5597 -0.0672 0.1420 0.019 Uiso 1 1 d R U . . .
O3 O 0.88681(17) 0.23298(17) -0.01485(16) 0.0242(6) Uani 1 1 d . . . . .
O4 O 0.59183(16) 0.41157(15) -0.24242(13) 0.0143(5) Uani 1 1 d . . . . .


_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 S2 2.2368(8) . ?
Ru1 S3 2.2467(8) . ?
Ru1 Cl1 2.3703(8) . ?
Ru1 Cl2 2.4124(8) . ?
Ru1 N1 2.127(2) . ?
Ru1 O1 2.103(2) . ?
S1 C13 1.725(3) . ?
S1 C16 1.709(3) . ?
S2 C17 1.781(3) . ?
S2 C18 1.781(3) . ?
S2 O3 1.487(2) . ?
S3 C19 1.787(3) . ?
S3 C20 1.784(3) . ?
S3 O4 1.485(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.457(4) . ?
C1 N1 1.298(4) . ?
C2 C3 1.452(4) . ?
C2 C7 1.376(4) . ?
C3 C4 1.425(4) . ?
C3 C8 1.414(4) . ?
C4 C5 1.414(4) . ?
C4 C11 1.418(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(4) . ?
C7 O2 1.367(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.457(4) . ?
C12 N2 1.347(4) . ?
C12 O1 1.248(4) . ?
C13 C14 1.366(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.416(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(5) . ?
C16 H16 0.9506 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 N2 1.388(3) . ?
N2 H2 0.9082 . ?
O2 H2A 0.9036 . ?

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
S2 Ru1 S3 92.93(3) . . ?
S2 Ru1 Cl1 91.57(3) . . ?
S2 Ru1 Cl2 92.22(3) . . ?
S3 Ru1 Cl1 94.28(3) . . ?
S3 Ru1 Cl2 89.62(3) . . ?
Cl1 Ru1 Cl2 174.42(3) . . ?
N1 Ru1 S2 99.09(6) . . ?
N1 Ru1 S3 167.95(6) . . ?
N1 Ru1 Cl1 84.75(7) . . ?
N1 Ru1 Cl2 90.61(7) . . ?
O1 Ru1 S2 175.83(6) . . ?
O1 Ru1 S3 91.23(6) . . ?
O1 Ru1 Cl1 87.79(6) . . ?
O1 Ru1 Cl2 88.14(6) . . ?
O1 Ru1 N1 76.74(8) . . ?
C16 S1 C13 91.73(15) . . ?
C17 S2 Ru1 114.19(12) . . ?
C17 S2 C18 99.26(17) . . ?
C18 S2 Ru1 113.63(11) . . ?
O3 S2 Ru1 116.93(9) . . ?
O3 S2 C17 106.01(15) . . ?
O3 S2 C18 104.93(14) . . ?
C19 S3 Ru1 115.32(11) . . ?
C20 S3 Ru1 108.45(11) . . ?
C20 S3 C19 98.39(15) . . ?
O4 S3 Ru1 118.91(9) . . ?
O4 S3 C19 106.36(14) . . ?
O4 S3 C20 107.24(13) . . ?
C2 C1 H1 113.0 . . ?
N1 C1 H1 113.0 . . ?
N1 C1 C2 134.0(3) . . ?
C3 C2 C1 115.9(3) . . ?
C7 C2 C1 125.4(3) . . ?
C7 C2 C3 118.6(3) . . ?
C4 C3 C2 119.3(3) . . ?
C8 C3 C2 122.5(3) . . ?
C8 C3 C4 118.1(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 C11 121.8(3) . . ?
C11 C4 C3 119.3(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.7(3) . . ?
O2 C7 C2 118.5(3) . . ?
O2 C7 C6 119.7(3) . . ?
C3 C8 H8 119.8 . . ?
C9 C8 C3 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C4 C11 H11 119.4 . . ?
C10 C11 C4 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
N2 C12 C13 118.6(3) . . ?
O1 C12 C13 120.2(3) . . ?
O1 C12 N2 121.1(3) . . ?
C12 C13 S1 118.7(2) . . ?
C14 C13 S1 111.1(2) . . ?
C14 C13 C12 129.3(3) . . ?
C13 C14 H14 123.7 . . ?
C13 C14 C15 112.5(3) . . ?
C15 C14 H14 123.7 . . ?
C14 C15 H15 123.6 . . ?
C16 C15 C14 112.8(3) . . ?
C16 C15 H15 123.6 . . ?
S1 C16 H16 114.5 . . ?
C15 C16 S1 111.9(2) . . ?
C15 C16 H16 133.6 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S3 C19 H19A 109.5 . . ?
S3 C19 H19B 109.5 . . ?
S3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S3 C20 H20A 109.5 . . ?
S3 C20 H20B 109.5 . . ?
S3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 N1 Ru1 129.7(2) . . ?
C1 N1 N2 119.9(2) . . ?
N2 N1 Ru1 110.07(17) . . ?
C12 N2 N1 116.5(2) . . ?
C12 N2 H2 121.6 . . ?
N1 N2 H2 120.4 . . ?
C12 O1 Ru1 114.28(18) . . ?
C7 O2 H2A 99.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.91 2.05 2.687(3) 125.7 .
N2 H2 O4 0.91 2.17 2.924(3) 140.4 4_566
O2 H2A Cl2 0.90 2.16 2.999(2) 153.5 3_655

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
Ru1 N1 N2 C12 13.0(3) . . . . ?
S1 C13 C14 C15 -1.2(3) . . . . ?
C1 C2 C3 C4 -173.1(3) . . . . ?
C1 C2 C3 C8 10.3(4) . . . . ?
C1 C2 C7 C6 174.3(3) . . . . ?
C1 C2 C7 O2 -3.2(4) . . . . ?
C1 N1 N2 C12 -173.3(3) . . . . ?
C2 C1 N1 Ru1 173.7(2) . . . . ?
C2 C1 N1 N2 1.3(5) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C11 -179.0(3) . . . . ?
C2 C3 C8 C9 177.6(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C2 C7 O2 -178.6(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C11 C10 2.2(5) . . . . ?
C3 C8 C9 C10 0.6(5) . . . . ?
C4 C3 C8 C9 0.9(4) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C4 C11 C10 -174.1(3) . . . . ?
C5 C6 C7 C2 -0.8(5) . . . . ?
C5 C6 C7 O2 176.7(3) . . . . ?
C7 C2 C3 C4 2.7(4) . . . . ?
C7 C2 C3 C8 -173.9(3) . . . . ?
C8 C3 C4 C5 174.2(3) . . . . ?
C8 C3 C4 C11 -2.2(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C4 -0.8(5) . . . . ?
C11 C4 C5 C6 177.1(3) . . . . ?
C12 C13 C14 C15 -170.3(3) . . . . ?
C13 S1 C16 C15 -0.7(3) . . . . ?
C13 C12 N2 N1 165.5(2) . . . . ?
C13 C12 O1 Ru1 -173.8(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 S1 0.2(4) . . . . ?
C16 S1 C13 C12 171.5(2) . . . . ?
C16 S1 C13 C14 1.1(3) . . . . ?
N1 C1 C2 C3 -143.4(3) . . . . ?
N1 C1 C2 C7 41.1(5) . . . . ?
N2 C12 C13 S1 171.6(2) . . . . ?
N2 C12 C13 C14 -20.0(5) . . . . ?
N2 C12 O1 Ru1 2.9(3) . . . . ?
O1 C12 C13 S1 -11.6(4) . . . . ?
O1 C12 C13 C14 156.8(3) . . . . ?
O1 C12 N2 N1 -11.2(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 852727'
