# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1518824'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 Cl2 N2 O2 Ru S'

_chemical_formula_sum            'C23 H26 Cl2 N2 O2 Ru S'
_chemical_formula_weight         566.49

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8652(2)
_cell_length_b                   10.1852(2)
_cell_length_c                   12.2154(3)
_cell_angle_alpha                82.8800(10)
_cell_angle_beta                 86.4730(10)
_cell_angle_gamma                77.7850(10)
_cell_volume                     1189.57(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19305
_cell_measurement_theta_min      1.681
_cell_measurement_theta_max      25.999

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.994
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.9106
_exptl_absorpt_correction_T_max  1.6139

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19305
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4671
_reflns_number_gt                4356
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+0.2937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0058(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ru Ru 0.75798(2) 0.33092(2) 0.45669(2) 0.02492(12) Uani 1 1 d . . . . .
Cl1 Cl 0.58954(7) 0.30033(6) 0.33064(6) 0.03473(18) Uani 1 1 d . . . . .
Cl2 Cl 0.74372(7) 0.56194(6) 0.36939(6) 0.03612(18) Uani 1 1 d . . . . .
S S 0.93464(7) 0.24070(7) 0.32453(5) 0.03325(18) Uani 1 1 d . . . . .
O1 O 0.8445(3) 0.4303(2) -0.02831(19) 0.0648(7) Uani 1 1 d . . . . .
O2 O 1.0314(3) -0.1442(2) 0.1422(2) 0.0586(7) Uani 1 1 d . . . . .
N1 N 0.8129(3) 0.4149(2) 0.1588(2) 0.0378(5) Uani 1 1 d . . . . .
H1 H 0.7721 0.4590 0.2114 0.045 Uiso 1 1 d R U . . .
N2 N 0.9671(3) 0.2260(2) 0.1104(2) 0.0408(6) Uani 1 1 d . . . . .
H2 H 0.9571 0.2631 0.0435 0.049 Uiso 1 1 d R U . . .
C1 C 0.7792(4) 0.4720(3) 0.0522(3) 0.0438(7) Uani 1 1 d . . . . .
C1' C 0.6540(3) 0.0422(3) 0.5539(2) 0.0366(6) Uani 1 1 d . . . . .
H1' H 0.5693 0.0754 0.5124 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6600(4) 0.5887(3) 0.0435(2) 0.0437(7) Uani 1 1 d . . . . .
C2' C 0.7518(4) -0.0562(3) 0.4873(3) 0.0562(9) Uani 1 1 d . . . . .
H2'1 H 0.7065 -0.1266 0.4730 0.084 Uiso 1 1 calc R U . . .
H2'2 H 0.8336 -0.0950 0.5281 0.084 Uiso 1 1 calc R U . . .
H2'3 H 0.7773 -0.0093 0.4186 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5523(4) 0.6019(3) 0.1214(3) 0.0520(8) Uani 1 1 d . . . . .
H3 H 0.5543 0.5382 0.1832 0.062 Uiso 1 1 calc R U . . .
C3' C 0.6127(5) -0.0258(4) 0.6658(3) 0.0668(11) Uani 1 1 d . . . . .
H3'1 H 0.5511 0.0397 0.7055 0.100 Uiso 1 1 calc R U . . .
H3'2 H 0.6943 -0.0626 0.7074 0.100 Uiso 1 1 calc R U . . .
H3'3 H 0.5669 -0.0972 0.6550 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4400(5) 0.7112(4) 0.1073(3) 0.0704(12) Uani 1 1 d . . . . .
H4 H 0.3672 0.7209 0.1598 0.085 Uiso 1 1 calc R U . . .
C4' C 0.7105(3) 0.1642(2) 0.5739(2) 0.0303(5) Uani 1 1 d . . . . .
C5 C 0.4377(6) 0.8029(5) 0.0169(4) 0.0875(16) Uani 1 1 d . . . . .
H5 H 0.3633 0.8762 0.0080 0.105 Uiso 1 1 calc R U . . .
C5' C 0.8531(3) 0.1643(3) 0.5747(2) 0.0296(5) Uani 1 1 d . . . . .
H5' H 0.9176 0.0860 0.5629 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5416(6) 0.7898(5) -0.0603(4) 0.0979(19) Uani 1 1 d . . . . .
H6 H 0.5370 0.8532 -0.1224 0.117 Uiso 1 1 calc R U . . .
C6' C 0.9007(3) 0.2829(3) 0.5934(2) 0.0335(6) Uani 1 1 d . . . . .
H6' H 0.9953 0.2813 0.5926 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6553(5) 0.6831(4) -0.0488(3) 0.0732(12) Uani 1 1 d . . . . .
H7 H 0.7271 0.6750 -0.1021 0.088 Uiso 1 1 calc R U . . .
C7' C 0.8052(3) 0.4013(3) 0.6127(2) 0.0378(6) Uani 1 1 d . . . . .
C8 C 0.9032(3) 0.2963(3) 0.1895(2) 0.0326(6) Uani 1 1 d . . . . .
C8' C 0.6606(3) 0.4020(3) 0.6103(2) 0.0391(6) Uani 1 1 d . . . . .
H8' H 0.5961 0.4804 0.6217 0.047 Uiso 1 1 calc R U . . .
C9 C 1.0519(3) 0.0905(3) 0.1282(3) 0.0441(7) Uani 1 1 d . . . . .
H9A H 1.1094 0.0841 0.1911 0.053 Uiso 1 1 calc R U . . .
H9B H 1.1128 0.0729 0.0639 0.053 Uiso 1 1 calc R U . . .
C9' C 0.6148(3) 0.2867(3) 0.5911(2) 0.0348(6) Uani 1 1 d . . . . .
H9' H 0.5201 0.2898 0.5896 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9641(4) -0.0133(3) 0.1486(2) 0.0437(7) Uani 1 1 d . . . . .
C10' C 0.8516(4) 0.5276(3) 0.6316(3) 0.0575(9) Uani 1 1 d . . . . .
H10A H 0.7961 0.6042 0.5900 0.086 Uiso 1 1 calc R U . . .
H10B H 0.9473 0.5205 0.6082 0.086 Uiso 1 1 calc R U . . .
H10C H 0.8410 0.5390 0.7087 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8299(4) -0.0090(3) 0.1733(3) 0.0541(8) Uani 1 1 d . . . . .
H11 H 0.7616 0.0676 0.1822 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8117(5) -0.1466(4) 0.1836(3) 0.0662(11) Uani 1 1 d . . . . .
H12 H 0.7290 -0.1761 0.2000 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9341(5) -0.2223(3) 0.1653(3) 0.0666(12) Uani 1 1 d . . . . .
H13 H 0.9522 -0.3160 0.1677 0.080 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
Ru C9' 2.167(2) . ?
Ru C5' 2.173(2) . ?
Ru C8' 2.188(3) . ?
Ru C6' 2.192(3) . ?
Ru C4' 2.192(2) . ?
Ru C7' 2.225(3) . ?
Ru S 2.4149(7) . ?
Ru Cl1 2.4253(7) . ?
Ru Cl2 2.4392(6) . ?
S C8 1.701(3) . ?
O1 C1 1.213(4) . ?
O2 C13 1.367(5) . ?
O2 C10 1.368(4) . ?
N1 C8 1.366(4) . ?
N1 C1 1.389(4) . ?
N1 H1 0.8601 . ?
N2 C8 1.323(4) . ?
N2 C9 1.454(4) . ?
N2 H2 0.8590 . ?
C1 C2 1.483(4) . ?
C1' C2' 1.514(5) . ?
C1' C4' 1.516(4) . ?
C1' C3' 1.527(4) . ?
C1' H1' 0.9800 . ?
C2 C3 1.378(5) . ?
C2 C7 1.384(4) . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?
C3 C4 1.396(5) . ?
C3 H3 0.9300 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4 C5 1.353(6) . ?
C4 H4 0.9300 . ?
C4' C5' 1.408(4) . ?
C4' C9' 1.427(4) . ?
C5 C6 1.346(7) . ?
C5 H5 0.9300 . ?
C5' C6' 1.433(4) . ?
C5' H5' 0.9300 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9300 . ?
C6' C7' 1.400(4) . ?
C6' H6' 0.9300 . ?
C7 H7 0.9300 . ?
C7' C8' 1.426(4) . ?
C7' C10' 1.501(4) . ?
C8' C9' 1.394(4) . ?
C8' H8' 0.9300 . ?
C9 C10 1.492(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9' 0.9300 . ?
C10 C11 1.332(5) . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C11 C12 1.440(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.310(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

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
C9' Ru C5' 67.97(10) . . ?
C9' Ru C8' 37.33(11) . . ?
C5' Ru C8' 80.05(11) . . ?
C9' Ru C6' 80.42(10) . . ?
C5' Ru C6' 38.32(10) . . ?
C8' Ru C6' 67.41(11) . . ?
C9' Ru C4' 38.21(10) . . ?
C5' Ru C4' 37.63(9) . . ?
C8' Ru C4' 68.28(10) . . ?
C6' Ru C4' 68.76(10) . . ?
C9' Ru C7' 67.92(11) . . ?
C5' Ru C7' 67.88(10) . . ?
C8' Ru C7' 37.70(12) . . ?
C6' Ru C7' 36.94(11) . . ?
C4' Ru C7' 80.96(10) . . ?
C9' Ru S 146.66(7) . . ?
C5' Ru S 86.76(7) . . ?
C8' Ru S 160.34(9) . . ?
C6' Ru S 93.25(7) . . ?
C4' Ru S 109.02(7) . . ?
C7' Ru S 123.33(8) . . ?
C9' Ru Cl1 87.84(8) . . ?
C5' Ru Cl1 120.60(7) . . ?
C8' Ru Cl1 112.39(9) . . ?
C6' Ru Cl1 158.74(7) . . ?
C4' Ru Cl1 91.09(7) . . ?
C7' Ru Cl1 149.78(8) . . ?
S Ru Cl1 86.85(2) . . ?
C9' Ru Cl2 120.52(7) . . ?
C5' Ru Cl2 149.62(7) . . ?
C8' Ru Cl2 91.77(8) . . ?
C6' Ru Cl2 111.61(7) . . ?
C4' Ru Cl2 158.63(8) . . ?
C7' Ru Cl2 87.75(7) . . ?
S Ru Cl2 92.34(2) . . ?
Cl1 Ru Cl2 89.62(2) . . ?
C8 S Ru 115.97(10) . . ?
C13 O2 C10 106.7(3) . . ?
C8 N1 C1 127.3(2) . . ?
C8 N1 H1 116.3 . . ?
C1 N1 H1 116.3 . . ?
C8 N2 C9 124.9(2) . . ?
C8 N2 H2 117.5 . . ?
C9 N2 H2 117.7 . . ?
O1 C1 N1 122.0(3) . . ?
O1 C1 C2 122.4(3) . . ?
N1 C1 C2 115.5(3) . . ?
C2' C1' C4' 114.2(2) . . ?
C2' C1' C3' 112.0(3) . . ?
C4' C1' C3' 107.9(3) . . ?
C2' C1' H1' 107.5 . . ?
C4' C1' H1' 107.5 . . ?
C3' C1' H1' 107.5 . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 122.1(3) . . ?
C7 C2 C1 118.1(3) . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C1' C3' H3'1 109.5 . . ?
C1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C5' C4' C9' 117.7(2) . . ?
C5' C4' C1' 123.6(2) . . ?
C9' C4' C1' 118.7(2) . . ?
C5' C4' Ru 70.47(14) . . ?
C9' C4' Ru 69.95(13) . . ?
C1' C4' Ru 129.95(19) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4' C5' C6' 121.2(2) . . ?
C4' C5' Ru 71.89(14) . . ?
C6' C5' Ru 71.53(14) . . ?
C4' C5' H5' 119.4 . . ?
C6' C5' H5' 119.4 . . ?
Ru C5' H5' 129.7 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7' C6' C5' 120.2(2) . . ?
C7' C6' Ru 72.84(16) . . ?
C5' C6' Ru 70.15(14) . . ?
C7' C6' H6' 119.9 . . ?
C5' C6' H6' 119.9 . . ?
Ru C6' H6' 129.6 . . ?
C2 C7 C6 118.8(4) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C6' C7' C8' 118.6(2) . . ?
C6' C7' C10' 121.6(3) . . ?
C8' C7' C10' 119.8(3) . . ?
C6' C7' Ru 70.22(15) . . ?
C8' C7' Ru 69.75(16) . . ?
C10' C7' Ru 130.2(2) . . ?
N2 C8 N1 117.7(2) . . ?
N2 C8 S 120.7(2) . . ?
N1 C8 S 121.6(2) . . ?
C9' C8' C7' 120.9(3) . . ?
C9' C8' Ru 70.50(16) . . ?
C7' C8' Ru 72.55(16) . . ?
C9' C8' H8' 119.5 . . ?
C7' C8' H8' 119.5 . . ?
Ru C8' H8' 130.0 . . ?
N2 C9 C10 111.2(3) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C8' C9' C4' 121.3(3) . . ?
C8' C9' Ru 72.18(16) . . ?
C4' C9' Ru 71.84(14) . . ?
C8' C9' H9' 119.4 . . ?
C4' C9' H9' 119.4 . . ?
Ru C9' H9' 129.0 . . ?
C11 C10 O2 109.7(3) . . ?
C11 C10 C9 134.4(3) . . ?
O2 C10 C9 116.0(3) . . ?
C7' C10' H10A 109.5 . . ?
C7' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C7' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C10 C11 C12 106.3(3) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 H11 126.8 . . ?
C13 C12 C11 106.8(4) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 O2 110.5(3) . . ?
C12 C13 H13 124.8 . . ?
O2 C13 H13 124.8 . . ?

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
C8 N1 C1 O1 -11.4(5) . . . . ?
C8 N1 C1 C2 169.7(3) . . . . ?
O1 C1 C2 C3 151.6(4) . . . . ?
N1 C1 C2 C3 -29.5(5) . . . . ?
O1 C1 C2 C7 -25.3(5) . . . . ?
N1 C1 C2 C7 153.5(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 -177.6(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2' C1' C4' C5' -25.6(4) . . . . ?
C3' C1' C4' C5' 99.6(3) . . . . ?
C2' C1' C4' C9' 153.4(3) . . . . ?
C3' C1' C4' C9' -81.4(3) . . . . ?
C2' C1' C4' Ru 66.3(3) . . . . ?
C3' C1' C4' Ru -168.5(3) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C9' C4' C5' C6' 0.6(4) . . . . ?
C1' C4' C5' C6' 179.6(2) . . . . ?
Ru C4' C5' C6' 54.0(2) . . . . ?
C9' C4' C5' Ru -53.4(2) . . . . ?
C1' C4' C5' Ru 125.6(3) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C4' C5' C6' C7' 0.8(4) . . . . ?
Ru C5' C6' C7' 55.0(2) . . . . ?
C4' C5' C6' Ru -54.2(2) . . . . ?
C3 C2 C7 C6 0.3(7) . . . . ?
C1 C2 C7 C6 177.3(5) . . . . ?
C5 C6 C7 C2 0.6(9) . . . . ?
C5' C6' C7' C8' -1.7(4) . . . . ?
Ru C6' C7' C8' 52.0(2) . . . . ?
C5' C6' C7' C10' -179.5(3) . . . . ?
Ru C6' C7' C10' -125.7(3) . . . . ?
C5' C6' C7' Ru -53.7(2) . . . . ?
C9 N2 C8 N1 -171.6(3) . . . . ?
C9 N2 C8 S 9.0(4) . . . . ?
C1 N1 C8 N2 -0.1(5) . . . . ?
C1 N1 C8 S 179.3(2) . . . . ?
Ru S C8 N2 -158.9(2) . . . . ?
Ru S C8 N1 21.8(3) . . . . ?
C6' C7' C8' C9' 1.1(4) . . . . ?
C10' C7' C8' C9' 178.9(3) . . . . ?
Ru C7' C8' C9' 53.4(2) . . . . ?
C6' C7' C8' Ru -52.2(2) . . . . ?
C10' C7' C8' Ru 125.5(3) . . . . ?
C8 N2 C9 C10 79.2(4) . . . . ?
C7' C8' C9' C4' 0.3(4) . . . . ?
Ru C8' C9' C4' 54.7(2) . . . . ?
C7' C8' C9' Ru -54.3(2) . . . . ?
C5' C4' C9' C8' -1.2(4) . . . . ?
C1' C4' C9' C8' 179.8(3) . . . . ?
Ru C4' C9' C8' -54.8(2) . . . . ?
C5' C4' C9' Ru 53.6(2) . . . . ?
C1' C4' C9' Ru -125.4(2) . . . . ?
C13 O2 C10 C11 -0.8(4) . . . . ?
C13 O2 C10 C9 178.9(3) . . . . ?
N2 C9 C10 C11 -14.4(5) . . . . ?
N2 C9 C10 O2 166.1(3) . . . . ?
O2 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C12 -179.3(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 O2 -0.9(5) . . . . ?
C10 O2 C13 C12 1.0(4) . . . . ?

_refine_diff_density_max         0.863
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.244

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1518835'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Cl2 N2 O2 Ru S2'

_chemical_formula_sum            'C21 H24 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         572.51

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6880(3)
_cell_length_b                   11.0000(4)
_cell_length_c                   11.4640(4)
_cell_angle_alpha                86.416(2)
_cell_angle_beta                 82.922(2)
_cell_angle_gamma                76.878(2)
_cell_volume                     1179.97(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10253
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             580


_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_T_max  0.9118


_exptl_absorpt_process_details   
;
Gaussian (Coppens et al., 1965)
a grid of  8 x  8 x  8 =   512 sampling points was used
;


_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Diffractometer'
_diffrn_measurement_method       ω/2θ

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'


_diffrn_reflns_number            10253
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.551
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4587
_reflns_number_gt                4138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+1.0105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4587
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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_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
Ru Ru 0.33016(3) 0.25948(2) 0.47629(2) 0.02651(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57556(9) 0.24122(11) 0.38880(8) 0.0432(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31070(11) 0.10565(9) 0.33942(7) 0.0389(2) Uani 1 1 d . . . . .
S S 0.24103(10) 0.42589(8) 0.33872(7) 0.0346(2) Uani 1 1 d . . . . .
S2 S 0.65067(17) 0.12030(14) -0.10544(10) 0.0702(4) Uani 1 1 d . . . . .
O1 O 0.4371(4) 0.3464(4) -0.0372(3) 0.0727(12) Uani 1 1 d . . . . .
O2 O 0.2019(4) 0.6618(4) -0.0706(3) 0.0632(9) Uani 1 1 d . . . . .
N1 N 0.4169(4) 0.3076(3) 0.1610(3) 0.0411(8) Uani 1 1 d . . . . .
H1 H 0.4519 0.2575 0.2160 0.049 Uiso 1 1 d R U . . .
N2 N 0.2633(4) 0.4907(3) 0.1134(3) 0.0451(8) Uani 1 1 d . . . . .
H2 H 0.3040 0.4789 0.0427 0.054 Uiso 1 1 d R U . . .
C1 C 0.4733(5) 0.2782(4) 0.0467(3) 0.0429(9) Uani 1 1 d . . . . .
C1' C 0.0507(4) 0.1331(4) 0.5740(4) 0.0456(10) Uani 1 1 d . . . . .
H1' H 0.0964 0.0654 0.5210 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5771(4) 0.1609(4) 0.0337(3) 0.0385(8) Uani 1 1 d . . . . .
C2' C -0.0048(7) 0.0738(6) 0.6898(5) 0.0751(18) Uani 1 1 d . . . . .
H2'1 H 0.0711 0.0116 0.7185 0.113 Uiso 1 1 calc R U . . .
H2'2 H -0.0811 0.0356 0.6765 0.113 Uiso 1 1 calc R U . . .
H2'3 H -0.0393 0.1372 0.7468 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6309(6) 0.0724(5) 0.1140(4) 0.0641(14) Uani 1 1 d . . . . .
H3 H 0.6023 0.0770 0.1943 0.077 Uiso 1 1 calc R U . . .
C3' C -0.0694(6) 0.2167(6) 0.5150(6) 0.0780(17) Uani 1 1 d . . . . .
H3'1 H -0.1303 0.1671 0.4915 0.117 Uiso 1 1 calc R U . . .
H3'2 H -0.0304 0.2583 0.4469 0.117 Uiso 1 1 calc R U . . .
H3'3 H -0.1236 0.2777 0.5690 0.117 Uiso 1 1 calc R U . . .
C4 C 0.7341(7) -0.0267(5) 0.0633(4) 0.0737(17) Uani 1 1 d . . . . .
H4 H 0.7824 -0.0944 0.1059 0.088 Uiso 1 1 calc R U . . .
C4' C 0.1638(4) 0.1996(4) 0.5987(3) 0.0339(8) Uani 1 1 d . . . . .
C5 C 0.7545(6) -0.0118(5) -0.0548(4) 0.0669(14) Uani 1 1 d . . . . .
H5 H 0.8191 -0.0684 -0.1030 0.080 Uiso 1 1 calc R U . . .
C5' C 0.1430(4) 0.3303(4) 0.5987(3) 0.0355(8) Uani 1 1 d . . . . .
H5' H 0.0547 0.3798 0.5850 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3111(4) 0.4082(3) 0.1953(3) 0.0332(7) Uani 1 1 d . . . . .
C6' C 0.2546(5) 0.3886(4) 0.6194(3) 0.0396(9) Uani 1 1 d . . . . .
H6' H 0.2378 0.4753 0.6185 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1476(6) 0.6000(4) 0.1323(4) 0.0571(12) Uani 1 1 d . . . . .
H7A H 0.1806 0.6642 0.1681 0.069 Uiso 1 1 calc R U . . .
H7B H 0.0698 0.5782 0.1848 0.069 Uiso 1 1 calc R U . . .
C7' C 0.3895(4) 0.3176(4) 0.6411(3) 0.0376(8) Uani 1 1 d . . . . .
C8 C 0.0977(5) 0.6471(4) 0.0170(4) 0.0460(10) Uani 1 1 d . . . . .
C8' C 0.4111(4) 0.1841(4) 0.6418(3) 0.0355(8) Uani 1 1 d . . . . .
H8' H 0.4991 0.1345 0.6564 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0275(5) 0.6728(4) -0.0252(4) 0.0541(11) Uani 1 1 d . . . . .
H9 H -0.1151 0.6687 0.0164 0.065 Uiso 1 1 calc R U . . .
C9' C 0.3020(4) 0.1279(3) 0.6209(3) 0.0343(8) Uani 1 1 d . . . . .
H9' H 0.3192 0.0412 0.6214 0.041 Uiso 1 1 calc R U . . .
C10 C -0.0026(6) 0.7076(5) -0.1460(4) 0.0592(12) Uani 1 1 d . . . . .
H10 H -0.0707 0.7313 -0.1985 0.071 Uiso 1 1 calc R U . . .
C10' C 0.5087(5) 0.3788(5) 0.6583(4) 0.0562(12) Uani 1 1 d . . . . .
H10A H 0.5973 0.3300 0.6228 0.084 Uiso 1 1 calc R U . . .
H10B H 0.5135 0.3843 0.7409 0.084 Uiso 1 1 calc R U . . .
H10C H 0.4917 0.4611 0.6221 0.084 Uiso 1 1 calc R U . . .
C11 C 0.1350(6) 0.7000(5) -0.1692(4) 0.0656(14) Uani 1 1 d . . . . .
H11 H 0.1806 0.7179 -0.2423 0.079 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
Ru C9' 2.164(3) . ?
Ru C5' 2.175(4) . ?
Ru C6' 2.184(3) . ?
Ru C8' 2.186(3) . ?
Ru C4' 2.193(3) . ?
Ru C7' 2.212(3) . ?
Ru S 2.4167(9) . ?
Ru Cl2 2.4312(9) . ?
Ru Cl1 2.4330(9) . ?
S C6 1.705(4) . ?
S2 C5 1.684(6) . ?
S2 C2 1.708(4) . ?
O1 C1 1.218(5) . ?
O2 C8 1.363(5) . ?
O2 C11 1.369(6) . ?
N1 C6 1.367(5) . ?
N1 C1 1.384(5) . ?
N1 H1 0.8606 . ?
N2 C6 1.314(5) . ?
N2 C7 1.452(6) . ?
N2 H2 0.8605 . ?
C1 C2 1.448(6) . ?
C1' C4' 1.511(5) . ?
C1' C3' 1.513(7) . ?
C1' C2' 1.533(6) . ?
C1' H1' 0.9800 . ?
C2 C3 1.357(6) . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?
C3 C4 1.402(7) . ?
C3 H3 0.9300 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4 C5 1.350(7) . ?
C4 H4 0.9300 . ?
C4' C5' 1.405(5) . ?
C4' C9' 1.436(5) . ?
C5 H5 0.9300 . ?
C5' C6' 1.426(6) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.404(6) . ?
C6' H6' 0.9300 . ?
C7 C8 1.485(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7' C8' 1.436(5) . ?
C7' C10' 1.500(5) . ?
C8 C9 1.326(6) . ?
C8' C9' 1.390(5) . ?
C8' H8' 0.9300 . ?
C9 C10 1.420(7) . ?
C9 H9 0.9300 . ?
C9' H9' 0.9300 . ?
C10 C11 1.311(8) . ?
C10 H10 0.9300 . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C11 H11 0.9300 . ?

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
C9' Ru C5' 67.83(14) . . ?
C9' Ru C6' 80.12(14) . . ?
C5' Ru C6' 38.19(15) . . ?
C9' Ru C8' 37.27(14) . . ?
C5' Ru C8' 80.24(14) . . ?
C6' Ru C8' 67.55(15) . . ?
C9' Ru C4' 38.46(14) . . ?
C5' Ru C4' 37.53(14) . . ?
C6' Ru C4' 68.68(14) . . ?
C8' Ru C4' 68.74(14) . . ?
C9' Ru C7' 68.29(14) . . ?
C5' Ru C7' 68.41(15) . . ?
C6' Ru C7' 37.25(15) . . ?
C8' Ru C7' 38.10(14) . . ?
C4' Ru C7' 81.88(14) . . ?
C9' Ru S 152.72(10) . . ?
C5' Ru S 88.27(10) . . ?
C6' Ru S 89.17(11) . . ?
C8' Ru S 154.18(11) . . ?
C4' Ru S 114.25(11) . . ?
C7' Ru S 116.10(11) . . ?
C9' Ru Cl2 89.49(10) . . ?
C5' Ru Cl2 117.26(10) . . ?
C6' Ru Cl2 155.46(11) . . ?
C8' Ru Cl2 115.67(11) . . ?
C4' Ru Cl2 89.37(10) . . ?
C7' Ru Cl2 153.67(11) . . ?
S Ru Cl2 90.15(3) . . ?
C9' Ru Cl1 114.68(10) . . ?
C5' Ru Cl1 155.15(11) . . ?
C6' Ru Cl1 116.97(11) . . ?
C8' Ru Cl1 88.58(10) . . ?
C4' Ru Cl1 153.03(11) . . ?
C7' Ru Cl1 89.13(11) . . ?
S Ru Cl1 92.55(3) . . ?
Cl2 Ru Cl1 87.58(3) . . ?
C6 S Ru 116.61(13) . . ?
C5 S2 C2 91.7(2) . . ?
C8 O2 C11 106.3(4) . . ?
C6 N1 C1 126.6(3) . . ?
C6 N1 H1 116.7 . . ?
C1 N1 H1 116.7 . . ?
C6 N2 C7 125.5(3) . . ?
C6 N2 H2 117.2 . . ?
C7 N2 H2 117.3 . . ?
O1 C1 N1 122.1(4) . . ?
O1 C1 C2 122.4(4) . . ?
N1 C1 C2 115.5(3) . . ?
C4' C1' C3' 113.3(4) . . ?
C4' C1' C2' 108.5(4) . . ?
C3' C1' C2' 111.6(4) . . ?
C4' C1' H1' 107.8 . . ?
C3' C1' H1' 107.8 . . ?
C2' C1' H1' 107.8 . . ?
C3 C2 C1 131.7(4) . . ?
C3 C2 S2 110.8(3) . . ?
C1 C2 S2 117.5(3) . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C2 C3 C4 113.1(4) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
C1' C3' H3'1 109.5 . . ?
C1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C5 C4 C3 111.7(5) . . ?
C5 C4 H4 124.2 . . ?
C3 C4 H4 124.2 . . ?
C5' C4' C9' 116.9(3) . . ?
C5' C4' C1' 123.6(4) . . ?
C9' C4' C1' 119.5(4) . . ?
C5' C4' Ru 70.6(2) . . ?
C9' C4' Ru 69.70(19) . . ?
C1' C4' Ru 129.3(3) . . ?
C4 C5 S2 112.7(4) . . ?
C4 C5 H5 123.6 . . ?
S2 C5 H5 123.6 . . ?
C4' C5' C6' 121.4(4) . . ?
C4' C5' Ru 71.9(2) . . ?
C6' C5' Ru 71.2(2) . . ?
C4' C5' H5' 119.3 . . ?
C6' C5' H5' 119.3 . . ?
Ru C5' H5' 130.2 . . ?
N2 C6 N1 117.7(3) . . ?
N2 C6 S 120.8(3) . . ?
N1 C6 S 121.5(3) . . ?
C7' C6' C5' 121.3(4) . . ?
C7' C6' Ru 72.5(2) . . ?
C5' C6' Ru 70.6(2) . . ?
C7' C6' H6' 119.4 . . ?
C5' C6' H6' 119.4 . . ?
Ru C6' H6' 130.2 . . ?
N2 C7 C8 108.7(4) . . ?
N2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C6' C7' C8' 117.6(3) . . ?
C6' C7' C10' 121.3(4) . . ?
C8' C7' C10' 121.0(4) . . ?
C6' C7' Ru 70.3(2) . . ?
C8' C7' Ru 69.94(19) . . ?
C10' C7' Ru 129.1(3) . . ?
C9 C8 O2 109.5(4) . . ?
C9 C8 C7 134.8(5) . . ?
O2 C8 C7 115.6(4) . . ?
C9' C8' C7' 120.8(4) . . ?
C9' C8' Ru 70.5(2) . . ?
C7' C8' Ru 72.0(2) . . ?
C9' C8' H8' 119.6 . . ?
C7' C8' H8' 119.6 . . ?
Ru C8' H8' 130.6 . . ?
C8 C9 C10 107.1(4) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
C8' C9' C4' 122.0(3) . . ?
C8' C9' Ru 72.2(2) . . ?
C4' C9' Ru 71.8(2) . . ?
C8' C9' H9' 119.0 . . ?
C4' C9' H9' 119.0 . . ?
Ru C9' H9' 129.6 . . ?
C11 C10 C9 106.7(4) . . ?
C11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
C7' C10' H10A 109.5 . . ?
C7' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C7' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C10 C11 O2 110.4(4) . . ?
C10 C11 H11 124.8 . . ?
O2 C11 H11 124.8 . . ?

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
C6 N1 C1 O1 4.2(7) . . . . ?
C6 N1 C1 C2 -175.4(4) . . . . ?
O1 C1 C2 C3 -179.6(6) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
O1 C1 C2 S2 0.6(6) . . . . ?
N1 C1 C2 S2 -179.8(3) . . . . ?
C5 S2 C2 C3 -1.3(5) . . . . ?
C5 S2 C2 C1 178.5(4) . . . . ?
C1 C2 C3 C4 -178.3(5) . . . . ?
S2 C2 C3 C4 1.5(7) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3' C1' C4' C5' 17.1(6) . . . . ?
C2' C1' C4' C5' -107.4(5) . . . . ?
C3' C1' C4' C9' -161.5(4) . . . . ?
C2' C1' C4' C9' 74.1(5) . . . . ?
C3' C1' C4' Ru -74.5(5) . . . . ?
C2' C1' C4' Ru 161.0(4) . . . . ?
C3 C4 C5 S2 -0.1(8) . . . . ?
C2 S2 C5 C4 0.8(6) . . . . ?
C9' C4' C5' C6' 0.3(5) . . . . ?
C1' C4' C5' C6' -178.3(3) . . . . ?
Ru C4' C5' C6' -53.4(3) . . . . ?
C9' C4' C5' Ru 53.7(3) . . . . ?
C1' C4' C5' Ru -124.9(3) . . . . ?
C7 N2 C6 N1 177.1(4) . . . . ?
C7 N2 C6 S -2.0(6) . . . . ?
C1 N1 C6 N2 -4.8(6) . . . . ?
C1 N1 C6 S 174.3(3) . . . . ?
Ru S C6 N2 176.2(3) . . . . ?
Ru S C6 N1 -2.9(4) . . . . ?
C4' C5' C6' C7' -0.3(5) . . . . ?
Ru C5' C6' C7' -54.0(3) . . . . ?
C4' C5' C6' Ru 53.7(3) . . . . ?
C6 N2 C7 C8 -163.3(4) . . . . ?
C5' C6' C7' C8' 0.0(5) . . . . ?
Ru C6' C7' C8' -53.2(3) . . . . ?
C5' C6' C7' C10' 177.6(3) . . . . ?
Ru C6' C7' C10' 124.4(4) . . . . ?
C5' C6' C7' Ru 53.2(3) . . . . ?
C11 O2 C8 C9 1.0(6) . . . . ?
C11 O2 C8 C7 177.4(4) . . . . ?
N2 C7 C8 C9 125.8(6) . . . . ?
N2 C7 C8 O2 -49.4(6) . . . . ?
C6' C7' C8' C9' 0.4(5) . . . . ?
C10' C7' C8' C9' -177.3(3) . . . . ?
Ru C7' C8' C9' -53.0(3) . . . . ?
C6' C7' C8' Ru 53.4(3) . . . . ?
C10' C7' C8' Ru -124.3(3) . . . . ?
O2 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C9 C10 -176.3(5) . . . . ?
C7' C8' C9' C4' -0.4(5) . . . . ?
Ru C8' C9' C4' -54.0(3) . . . . ?
C7' C8' C9' Ru 53.6(3) . . . . ?
C5' C4' C9' C8' 0.1(5) . . . . ?
C1' C4' C9' C8' 178.7(3) . . . . ?
Ru C4' C9' C8' 54.2(3) . . . . ?
C5' C4' C9' Ru -54.1(3) . . . . ?
C1' C4' C9' Ru 124.5(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 O2 0.1(7) . . . . ?
C8 O2 C11 C10 -0.7(6) . . . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.123

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1519052'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Cl2 N2 O Ru S3'
_chemical_formula_sum            'C21 H24 Cl2 N2 O Ru S3'
_chemical_formula_weight         588.57

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0900(3)
_cell_length_b                   15.2550(6)
_cell_length_c                   16.3190(8)
_cell_angle_alpha                96.796(2)
_cell_angle_beta                 103.806(3)
_cell_angle_gamma                91.132(2)
_cell_volume                     2419.16(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20507
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.99

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?



_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_T_max  0.9458

_exptl_absorpt_process_details   
;
a grid of  8 x  8 x  8 =   512 sampling points was used
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Diffractometer'
_diffrn_measurement_method       ω/2θ

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'

_diffrn_reflns_number            20507
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9502
_reflns_number_gt                6468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+0.0557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_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 0.16596(4) 0.14815(2) 0.60366(2) 0.03595(14) Uani 1 1 d . . . . .
Cl1A Cl 0.19752(13) 0.12700(8) 0.45926(8) 0.0466(3) Uani 1 1 d . . . . .
Cl2A Cl -0.06844(12) 0.18561(8) 0.54574(9) 0.0499(3) Uani 1 1 d . . . . .
S1A S 0.24850(13) 0.30016(8) 0.61941(8) 0.0443(3) Uani 1 1 d . . . . .
S2A S -0.14329(19) 0.35075(12) 0.24032(11) 0.0764(5) Uani 1 1 d . . . . .
S3A S 0.2724(3) 0.63915(16) 0.5340(2) 0.0851(11) Uani 0.582(7) 1 d . . P A 1
C9A' C 0.2724(3) 0.63915(16) 0.5340(2) 0.0851(11) Uani 0.418(7) 1 d . . P A 2
H9A' H 0.1776 0.6394 0.5227 0.102 Uiso 0.418(7) 1 calc R U P A 2
C9A C 0.5374(3) 0.5978(2) 0.5899(3) 0.0880(14) Uani 0.582(7) 1 d . . P A 3
H9A H 0.6169 0.5718 0.6153 0.106 Uiso 0.582(7) 1 calc R U P A 3
S3A' S 0.5374(3) 0.5978(2) 0.5899(3) 0.0880(14) Uani 0.418(7) 1 d . . P A 4
O1A O 0.0686(5) 0.4347(3) 0.3866(3) 0.0905(17) Uani 1 1 d . . . . .
N1A N 0.0913(4) 0.3205(3) 0.4657(3) 0.0499(11) Uani 1 1 d . . . . .
H1A H 0.0625 0.2672 0.4663 0.060 Uiso 1 1 d R U . . .
N2A N 0.2321(5) 0.4391(3) 0.5372(3) 0.0588(13) Uani 1 1 d . . . . .
H2A H 0.1979 0.4658 0.4939 0.071 Uiso 1 1 d R U . . .
C1A C 0.0378(6) 0.3585(3) 0.3941(4) 0.0539(14) Uani 1 1 d . . . . .
C9'A C 0.3396(5) 0.1321(3) 0.7085(3) 0.0403(11) Uani 1 1 d . . . . .
H9'A H 0.4202 0.1666 0.7298 0.048 Uiso 1 1 calc R U . . .
C2A C -0.0615(6) 0.3031(4) 0.3274(4) 0.0560(14) Uani 1 1 d . . . . .
C3A C -0.1031(7) 0.2166(4) 0.3203(4) 0.0723(19) Uani 1 1 d . . . . .
H3A H -0.0682 0.1790 0.3602 0.087 Uiso 1 1 calc R U . . .
C4'A C 0.3334(5) 0.0603(3) 0.6435(3) 0.0411(11) Uani 1 1 d . . . . .
C4A C -0.2059(8) 0.1906(5) 0.2450(5) 0.089(2) Uani 1 1 d . . . . .
H4A H -0.2476 0.1342 0.2303 0.107 Uiso 1 1 calc R U . . .
C5'A C 0.2057(5) 0.0095(3) 0.6128(3) 0.0442(12) Uani 1 1 d . . . . .
H5'A H 0.1979 -0.0373 0.5696 0.053 Uiso 1 1 calc R U . . .
C5A C -0.2360(7) 0.2565(4) 0.1975(4) 0.081(2) Uani 1 1 d . . . . .
H5A H -0.3016 0.2508 0.1460 0.097 Uiso 1 1 calc R U . . .
C6A C 0.1877(5) 0.3576(3) 0.5363(3) 0.0444(12) Uani 1 1 d . . . . .
C7A C 0.3376(7) 0.4872(4) 0.6062(4) 0.074(2) Uani 1 1 d . . . . .
H7A1 H 0.4147 0.4505 0.6217 0.089 Uiso 1 1 calc R U . . .
H7A2 H 0.3014 0.5020 0.6558 0.089 Uiso 1 1 calc R U . . .
C8'A C 0.2217(5) 0.1520(3) 0.7416(3) 0.0468(12) Uani 1 1 d . . . . .
H8'A H 0.2270 0.1998 0.7834 0.056 Uiso 1 1 calc R U . . .
C8A C 0.3833(6) 0.5705(3) 0.5772(4) 0.0573(14) Uani 1 1 d . . . . .
C10' C -0.0242(6) 0.1210(4) 0.7450(4) 0.0698(17) Uani 1 1 d . . . . .
H10D H -0.1036 0.1170 0.6984 0.105 Uiso 1 1 calc R U . . .
H10E H -0.0127 0.1798 0.7750 0.105 Uiso 1 1 calc R U . . .
H10F H -0.0354 0.0795 0.7830 0.105 Uiso 1 1 calc R U . . .
C1'A C 0.4518(5) 0.0380(4) 0.6056(3) 0.0499(13) Uani 1 1 d . . . . .
H1'A H 0.4143 0.0229 0.5442 0.060 Uiso 1 1 calc R U . . .
C10A C 0.5130(7) 0.6850(4) 0.5448(4) 0.0748(19) Uani 1 1 d . . . . .
H10H H 0.5856 0.7193 0.5376 0.090 Uiso 1 1 calc R U . A 3
C11A C 0.3869(8) 0.7062(4) 0.5183(5) 0.082(2) Uani 1 1 d . . . . .
H11A H 0.3644 0.7566 0.4921 0.098 Uiso 1 1 calc R U . A 1
C6'A C 0.0936(5) 0.0290(3) 0.6463(3) 0.0486(13) Uani 1 1 d . . . . .
H6'A H 0.0129 -0.0056 0.6254 0.058 Uiso 1 1 calc R U . . .
C7'A C 0.0993(5) 0.1004(3) 0.7118(3) 0.0481(12) Uani 1 1 d . . . . .
C3'A C 0.5577(6) 0.1120(5) 0.6168(4) 0.0746(18) Uani 1 1 d . . . . .
H3'1 H 0.6274 0.0928 0.5886 0.112 Uiso 1 1 calc R U . . .
H3'2 H 0.5980 0.1285 0.6763 0.112 Uiso 1 1 calc R U . . .
H3'3 H 0.5155 0.1620 0.5927 0.112 Uiso 1 1 calc R U . . .
C2'A C 0.5126(7) -0.0449(5) 0.6386(5) 0.084(2) Uani 1 1 d . . . . .
H2'1 H 0.5825 -0.0633 0.6104 0.126 Uiso 1 1 calc R U . . .
H2'2 H 0.4423 -0.0911 0.6276 0.126 Uiso 1 1 calc R U . . .
H2'3 H 0.5514 -0.0328 0.6987 0.126 Uiso 1 1 calc R U . . .
Ru2 Ru 0.17149(4) 0.63748(2) 0.12172(2) 0.03767(14) Uani 1 1 d . . . . .
Cl1B Cl -0.06320(12) 0.67833(8) 0.07065(9) 0.0492(3) Uani 1 1 d . . . . .
Cl2B Cl 0.19254(13) 0.62686(9) -0.02400(8) 0.0501(3) Uani 1 1 d . . . . .
S1B S 0.26132(13) 0.78808(8) 0.14195(9) 0.0464(3) Uani 1 1 d . . . . .
S2B S -0.18062(19) 0.87907(11) -0.20596(13) 0.0840(6) Uani 1 1 d . . . . .
S3B S 0.5013(3) 0.8211(2) 0.0115(3) 0.1021(15) Uani 0.477(6) 1 d . . P B 5
C9B' C 0.5013(3) 0.8211(2) 0.0115(3) 0.1021(15) Uani 0.523(6) 1 d . . P B 6
H9B' H 0.4263 0.7827 -0.0143 0.123 Uiso 0.523(6) 1 calc R U P B 6
C9B C 0.6645(2) 0.96531(16) 0.09883(16) 0.0600(8) Uani 0.477(6) 1 d . . P B 7
H9B H 0.6980 1.0196 0.1298 0.072 Uiso 0.477(6) 1 calc R U P B 7
S3B' S 0.6645(2) 0.96531(16) 0.09883(16) 0.0600(8) Uani 0.523(6) 1 d . . P B 8
O1B O 0.0671(4) 0.9431(3) -0.0754(3) 0.0681(12) Uani 1 1 d . . . . .
N1B N 0.0832(4) 0.8263(3) 0.0020(3) 0.0469(10) Uani 1 1 d . . . . .
H1B H 0.0396 0.7791 0.0070 0.056 Uiso 1 1 d R U . . .
N2B N 0.2660(4) 0.9249(3) 0.0577(3) 0.0500(11) Uani 1 1 d . . . . .
H2B H 0.2249 0.9586 0.0220 0.060 Uiso 1 1 d R U . . .
C4'B C 0.3367(5) 0.5462(3) 0.1530(3) 0.0470(12) Uani 1 1 d . . . . .
C1B C 0.0272(5) 0.8695(3) -0.0664(4) 0.0481(13) Uani 1 1 d . . . . .
C2B C -0.0865(5) 0.8223(3) -0.1292(3) 0.0485(13) Uani 1 1 d . . . . .
C5'B C 0.2070(5) 0.4978(3) 0.1202(3) 0.0476(13) Uani 1 1 d . . . . .
H5'B H 0.1963 0.4541 0.0739 0.057 Uiso 1 1 calc R U . . .
C3B C -0.1280(6) 0.7356(4) -0.1430(4) 0.0654(17) Uani 1 1 d . . . . .
H3B H -0.0879 0.6939 -0.1089 0.078 Uiso 1 1 calc R U . . .
C4B C -0.2386(7) 0.7154(4) -0.2147(4) 0.078(2) Uani 1 1 d . . . . .
H4B H -0.2800 0.6592 -0.2331 0.093 Uiso 1 1 calc R U . . .
C5B C -0.2766(7) 0.7865(4) -0.2530(5) 0.086(2) Uani 1 1 d . . . . .
H5B H -0.3488 0.7853 -0.3009 0.103 Uiso 1 1 calc R U . . .
C9'B C 0.3469(5) 0.6136(3) 0.2226(3) 0.0472(12) Uani 1 1 d . . . . .
H9'B H 0.4284 0.6470 0.2446 0.057 Uiso 1 1 calc R U . . .
C6B C 0.2012(5) 0.8498(3) 0.0625(3) 0.0419(11) Uani 1 1 d . . . . .
C8'B C 0.2337(5) 0.6303(3) 0.2588(3) 0.0495(13) Uani 1 1 d . . . . .
H8'B H 0.2429 0.6746 0.3044 0.059 Uiso 1 1 calc R U . . .
C7B C 0.4023(5) 0.9545(3) 0.1089(4) 0.0511(13) Uani 1 1 d . . . . .
H7B1 H 0.4110 0.9403 0.1663 0.061 Uiso 1 1 calc R U . . .
H7B2 H 0.4121 1.0183 0.1120 0.061 Uiso 1 1 calc R U . . .
C8B C 0.5167(5) 0.9137(3) 0.0746(3) 0.0467(12) Uani 1 1 d . . . . .
C7'B C 0.1097(5) 0.5827(3) 0.2280(3) 0.0485(12) Uani 1 1 d . . . . .
C10" C -0.0099(6) 0.6033(4) 0.2642(4) 0.0682(17) Uani 1 1 d . . . . .
H10A H -0.0919 0.5971 0.2192 0.102 Uiso 1 1 calc R U . . .
H10B H 0.0013 0.6629 0.2922 0.102 Uiso 1 1 calc R U . . .
H10C H -0.0164 0.5634 0.3044 0.102 Uiso 1 1 calc R U . . .
C10B C 0.7334(5) 0.8866(4) 0.0487(4) 0.0618(16) Uani 1 1 d . . . . .
H10G H 0.8254 0.8897 0.0483 0.074 Uiso 1 1 calc R U . B 7
C6'B C 0.0973(5) 0.5154(3) 0.1570(4) 0.0487(13) Uani 1 1 d . . . . .
H6'B H 0.0148 0.4831 0.1351 0.058 Uiso 1 1 calc R U . . .
C11B C 0.6517(7) 0.8186(4) 0.0089(5) 0.081(2) Uani 1 1 d . . . . .
H11B H 0.6842 0.7707 -0.0198 0.097 Uiso 1 1 calc R U . B 5
C1'B C 0.4528(5) 0.5260(4) 0.1103(4) 0.0627(16) Uani 1 1 d . . . . .
H1'B H 0.4136 0.5183 0.0488 0.075 Uiso 1 1 calc R U . . .
C2'B C 0.5077(7) 0.4380(5) 0.1337(5) 0.091(2) Uani 1 1 d . . . . .
H2'4 H 0.5720 0.4198 0.1009 0.136 Uiso 1 1 calc R U . . .
H2'5 H 0.4335 0.3943 0.1219 0.136 Uiso 1 1 calc R U . . .
H2'6 H 0.5523 0.4441 0.1932 0.136 Uiso 1 1 calc R U . . .
C3'B C 0.5648(6) 0.5972(5) 0.1290(5) 0.092(2) Uani 1 1 d . . . . .
H3'4 H 0.6320 0.5802 0.0980 0.137 Uiso 1 1 calc R U . . .
H3'5 H 0.6071 0.6056 0.1889 0.137 Uiso 1 1 calc R U . . .
H3'6 H 0.5270 0.6514 0.1121 0.137 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 C9'A 2.177(4) . ?
Ru1 C5'A 2.176(4) . ?
Ru1 C8'A 2.179(5) . ?
Ru1 C6'A 2.194(5) . ?
Ru1 C4'A 2.201(4) . ?
Ru1 C7'A 2.224(5) . ?
Ru1 S1A 2.4120(12) . ?
Ru1 Cl2A 2.4347(12) . ?
Ru1 Cl1A 2.4372(13) . ?
S1A C6A 1.700(5) . ?
S2A C5A 1.681(7) . ?
S2A C2A 1.714(5) . ?
S3A C11A 1.613(7) . ?
S3A C8A 1.640(6) . ?
C9A' C11A 1.613(7) . ?
C9A' C8A 1.640(6) . ?
C9A' H9A' 0.9300 . ?
C9A C8A 1.560(6) . ?
C9A C10A 1.590(7) . ?
C9A H9A 0.9300 . ?
S3A' C8A 1.560(6) . ?
S3A' C10A 1.590(7) . ?
O1A C1A 1.224(6) . ?
N1A C1A 1.366(6) . ?
N1A C6A 1.371(6) . ?
N1A H1A 0.8600 . ?
N2A C6A 1.310(6) . ?
N2A C7A 1.463(7) . ?
N2A H2A 0.8611 . ?
C1A C2A 1.460(7) . ?
C9'A C4'A 1.421(7) . ?
C9'A C8'A 1.442(7) . ?
C9'A H9'A 0.9300 . ?
C2A C3A 1.360(8) . ?
C3A C4A 1.414(8) . ?
C3A H3A 0.9300 . ?
C4'A C5'A 1.440(7) . ?
C4'A C1'A 1.498(7) . ?
C4A C5A 1.338(9) . ?
C4A H4A 0.9300 . ?
C5'A C6'A 1.392(7) . ?
C5'A H5'A 0.9300 . ?
C5A H5A 0.9300 . ?
C7A C8A 1.508(7) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8'A C7'A 1.402(7) . ?
C8'A H8'A 0.9300 . ?
C10' C7'A 1.499(7) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C1'A C3'A 1.504(8) . ?
C1'A C2'A 1.517(7) . ?
C1'A H1'A 0.9800 . ?
C10A C11A 1.303(9) . ?
C10A H10H 0.9300 . ?
C11A H11A 0.9300 . ?
C6'A C7'A 1.422(7) . ?
C6'A H6'A 0.9300 . ?
C3'A H3'1 0.9600 . ?
C3'A H3'2 0.9600 . ?
C3'A H3'3 0.9600 . ?
C2'A H2'1 0.9600 . ?
C2'A H2'2 0.9600 . ?
C2'A H2'3 0.9600 . ?
Ru2 C5'B 2.167(5) . ?
Ru2 C9'B 2.180(5) . ?
Ru2 C6'B 2.182(5) . ?
Ru2 C8'B 2.190(5) . ?
Ru2 C4'B 2.199(4) . ?
Ru2 C7'B 2.221(5) . ?
Ru2 S1B 2.4092(13) . ?
Ru2 Cl2B 2.4244(13) . ?
Ru2 Cl1B 2.4352(12) . ?
S1B C6B 1.694(5) . ?
S2B C5B 1.690(7) . ?
S2B C2B 1.716(5) . ?
S3B C11B 1.529(8) . ?
S3B C8B 1.628(6) . ?
C9B' C11B 1.529(8) . ?
C9B' C8B 1.628(6) . ?
C9B' H9B' 0.9300 . ?
C9B C8B 1.612(5) . ?
C9B C10B 1.633(7) . ?
C9B H9B 0.9300 . ?
S3B' C8B 1.612(5) . ?
S3B' C10B 1.633(7) . ?
O1B C1B 1.222(6) . ?
N1B C6B 1.364(6) . ?
N1B C1B 1.374(6) . ?
N1B H1B 0.8586 . ?
N2B C6B 1.327(6) . ?
N2B C7B 1.459(6) . ?
N2B H2B 0.8600 . ?
C4'B C9'B 1.421(7) . ?
C4'B C5'B 1.442(7) . ?
C4'B C1'B 1.518(7) . ?
C1B C2B 1.455(7) . ?
C2B C3B 1.356(7) . ?
C5'B C6'B 1.396(7) . ?
C5'B H5'B 0.9300 . ?
C3B C4B 1.409(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.334(9) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C9'B C8'B 1.420(7) . ?
C9'B H9'B 0.9300 . ?
C8'B C7'B 1.387(7) . ?
C8'B H8'B 0.9300 . ?
C7B C8B 1.513(7) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C7'B C6'B 1.433(7) . ?
C7'B C10" 1.489(7) . ?
C10" H10A 0.9600 . ?
C10" H10B 0.9600 . ?
C10" H10C 0.9600 . ?
C10B C11B 1.314(8) . ?
C10B H10G 0.9300 . ?
C6'B H6'B 0.9300 . ?
C11B H11B 0.9300 . ?
C1'B C3'B 1.504(9) . ?
C1'B C2'B 1.518(8) . ?
C1'B H1'B 0.9800 . ?
C2'B H2'4 0.9600 . ?
C2'B H2'5 0.9600 . ?
C2'B H2'6 0.9600 . ?
C3'B H3'4 0.9600 . ?
C3'B H3'5 0.9600 . ?
C3'B H3'6 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
C9'A Ru1 C5'A 68.26(17) . . ?
C9'A Ru1 C8'A 38.66(18) . . ?
C5'A Ru1 C8'A 80.45(19) . . ?
C9'A Ru1 C6'A 80.23(19) . . ?
C5'A Ru1 C6'A 37.15(19) . . ?
C8'A Ru1 C6'A 67.23(19) . . ?
C9'A Ru1 C4'A 37.87(17) . . ?
C5'A Ru1 C4'A 38.41(18) . . ?
C8'A Ru1 C4'A 69.15(18) . . ?
C6'A Ru1 C4'A 68.39(19) . . ?
C9'A Ru1 C7'A 68.49(18) . . ?
C5'A Ru1 C7'A 67.90(19) . . ?
C8'A Ru1 C7'A 37.11(18) . . ?
C6'A Ru1 C7'A 37.55(19) . . ?
C4'A Ru1 C7'A 81.51(18) . . ?
C9'A Ru1 S1A 86.22(13) . . ?
C5'A Ru1 S1A 150.03(13) . . ?
C8'A Ru1 S1A 89.42(13) . . ?
C6'A Ru1 S1A 155.39(15) . . ?
C4'A Ru1 S1A 111.65(13) . . ?
C7'A Ru1 S1A 118.08(14) . . ?
C9'A Ru1 Cl2A 152.76(14) . . ?
C5'A Ru1 Cl2A 117.82(13) . . ?
C8'A Ru1 Cl2A 114.22(14) . . ?
C6'A Ru1 Cl2A 90.73(14) . . ?
C4'A Ru1 Cl2A 156.22(13) . . ?
C7'A Ru1 Cl2A 88.70(13) . . ?
S1A Ru1 Cl2A 92.09(4) . . ?
C9'A Ru1 Cl1A 118.47(13) . . ?
C5'A Ru1 Cl1A 88.86(14) . . ?
C8'A Ru1 Cl1A 157.09(14) . . ?
C6'A Ru1 Cl1A 114.58(15) . . ?
C4'A Ru1 Cl1A 89.91(13) . . ?
C7'A Ru1 Cl1A 151.95(14) . . ?
S1A Ru1 Cl1A 89.93(5) . . ?
Cl2A Ru1 Cl1A 88.69(5) . . ?
C6A S1A Ru1 116.63(18) . . ?
C5A S2A C2A 91.5(3) . . ?
C11A S3A C8A 94.4(4) . . ?
C11A C9A' C8A 94.4(4) . . ?
C11A C9A' H9A' 132.8 . . ?
C8A C9A' H9A' 132.8 . . ?
C8A C9A C10A 96.2(4) . . ?
C8A C9A H9A 131.9 . . ?
C10A C9A H9A 131.9 . . ?
C8A S3A' C10A 96.2(4) . . ?
C1A N1A C6A 127.1(4) . . ?
C1A N1A H1A 116.5 . . ?
C6A N1A H1A 116.4 . . ?
C6A N2A C7A 124.4(4) . . ?
C6A N2A H2A 117.8 . . ?
C7A N2A H2A 117.8 . . ?
O1A C1A N1A 122.4(5) . . ?
O1A C1A C2A 121.9(5) . . ?
N1A C1A C2A 115.7(4) . . ?
C4'A C9'A C8'A 120.5(4) . . ?
C4'A C9'A Ru1 72.0(3) . . ?
C8'A C9'A Ru1 70.8(3) . . ?
C4'A C9'A H9'A 119.7 . . ?
C8'A C9'A H9'A 119.7 . . ?
Ru1 C9'A H9'A 130.1 . . ?
C3A C2A C1A 131.3(5) . . ?
C3A C2A S2A 111.1(4) . . ?
C1A C2A S2A 117.5(4) . . ?
C2A C3A C4A 112.1(6) . . ?
C2A C3A H3A 124.0 . . ?
C4A C3A H3A 124.0 . . ?
C9'A C4'A C5'A 117.2(5) . . ?
C9'A C4'A C1'A 122.7(5) . . ?
C5'A C4'A C1'A 120.0(5) . . ?
C9'A C4'A Ru1 70.2(2) . . ?
C5'A C4'A Ru1 69.8(3) . . ?
C1'A C4'A Ru1 129.7(3) . . ?
C5A C4A C3A 112.2(6) . . ?
C5A C4A H4A 123.9 . . ?
C3A C4A H4A 123.9 . . ?
C6'A C5'A C4'A 121.4(5) . . ?
C6'A C5'A Ru1 72.1(3) . . ?
C4'A C5'A Ru1 71.7(2) . . ?
C6'A C5'A H5'A 119.3 . . ?
C4'A C5'A H5'A 119.3 . . ?
Ru1 C5'A H5'A 129.3 . . ?
C4A C5A S2A 113.0(5) . . ?
C4A C5A H5A 123.5 . . ?
S2A C5A H5A 123.5 . . ?
N2A C6A N1A 117.5(4) . . ?
N2A C6A S1A 120.9(4) . . ?
N1A C6A S1A 121.6(3) . . ?
N2A C7A C8A 109.2(5) . . ?
N2A C7A H7A1 109.8 . . ?
C8A C7A H7A1 109.8 . . ?
N2A C7A H7A2 109.8 . . ?
C8A C7A H7A2 109.8 . . ?
H7A1 C7A H7A2 108.3 . . ?
C7'A C8'A C9'A 121.1(5) . . ?
C7'A C8'A Ru1 73.2(3) . . ?
C9'A C8'A Ru1 70.6(3) . . ?
C7'A C8'A H8'A 119.4 . . ?
C9'A C8'A H8'A 119.4 . . ?
Ru1 C8'A H8'A 129.2 . . ?
C7A C8A S3A' 122.1(5) . . ?
C7A C8A C9A 122.1(5) . . ?
C7A C8A S3A 121.3(5) . . ?
C7A C8A C9A' 121.3(5) . . ?
C7'A C10' H10D 109.5 . . ?
C7'A C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7'A C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C3'A C1'A C4'A 115.1(5) . . ?
C3'A C1'A C2'A 112.4(5) . . ?
C4'A C1'A C2'A 108.7(5) . . ?
C3'A C1'A H1'A 106.7 . . ?
C4'A C1'A H1'A 106.7 . . ?
C2'A C1'A H1'A 106.7 . . ?
C11A C10A C9A 117.1(5) . . ?
C11A C10A S3A' 117.1(5) . . ?
C11A C10A H10H 121.4 . . ?
C9A C10A H10H 121.4 . . ?
C10A C11A S3A 115.5(5) . . ?
C10A C11A C9A' 115.5(5) . . ?
C10A C11A H11A 122.2 . . ?
S3A C11A H11A 122.2 . . ?
C5'A C6'A C7'A 121.7(5) . . ?
C5'A C6'A Ru1 70.7(3) . . ?
C7'A C6'A Ru1 72.4(3) . . ?
C5'A C6'A H6'A 119.2 . . ?
C7'A C6'A H6'A 119.2 . . ?
Ru1 C6'A H6'A 130.5 . . ?
C8'A C7'A C6'A 118.0(5) . . ?
C8'A C7'A C10' 121.5(5) . . ?
C6'A C7'A C10' 120.4(5) . . ?
C8'A C7'A Ru1 69.7(3) . . ?
C6'A C7'A Ru1 70.1(3) . . ?
C10' C7'A Ru1 130.1(4) . . ?
C1'A C3'A H3'1 109.5 . . ?
C1'A C3'A H3'2 109.5 . . ?
H3'1 C3'A H3'2 109.5 . . ?
C1'A C3'A H3'3 109.5 . . ?
H3'1 C3'A H3'3 109.5 . . ?
H3'2 C3'A H3'3 109.5 . . ?
C1'A C2'A H2'1 109.5 . . ?
C1'A C2'A H2'2 109.5 . . ?
H2'1 C2'A H2'2 109.5 . . ?
C1'A C2'A H2'3 109.5 . . ?
H2'1 C2'A H2'3 109.5 . . ?
H2'2 C2'A H2'3 109.5 . . ?
C5'B Ru2 C9'B 68.49(18) . . ?
C5'B Ru2 C6'B 37.44(19) . . ?
C9'B Ru2 C6'B 80.33(19) . . ?
C5'B Ru2 C8'B 80.21(19) . . ?
C9'B Ru2 C8'B 37.93(19) . . ?
C6'B Ru2 C8'B 67.2(2) . . ?
C5'B Ru2 C4'B 38.57(18) . . ?
C9'B Ru2 C4'B 37.88(18) . . ?
C6'B Ru2 C4'B 68.6(2) . . ?
C8'B Ru2 C4'B 68.44(19) . . ?
C5'B Ru2 C7'B 68.3(2) . . ?
C9'B Ru2 C7'B 67.8(2) . . ?
C6'B Ru2 C7'B 38.0(2) . . ?
C8'B Ru2 C7'B 36.65(19) . . ?
C4'B Ru2 C7'B 81.24(19) . . ?
C5'B Ru2 S1B 149.37(14) . . ?
C9'B Ru2 S1B 86.64(14) . . ?
C6'B Ru2 S1B 157.23(16) . . ?
C8'B Ru2 S1B 91.16(14) . . ?
C4'B Ru2 S1B 110.98(15) . . ?
C7'B Ru2 S1B 119.51(15) . . ?
C5'B Ru2 Cl2B 88.99(15) . . ?
C9'B Ru2 Cl2B 119.73(15) . . ?
C6'B Ru2 Cl2B 114.43(16) . . ?
C8'B Ru2 Cl2B 157.60(14) . . ?
C4'B Ru2 Cl2B 90.92(14) . . ?
C7'B Ru2 Cl2B 152.18(15) . . ?
S1B Ru2 Cl2B 88.24(5) . . ?
C5'B Ru2 Cl1B 117.20(13) . . ?
C9'B Ru2 Cl1B 152.41(15) . . ?
C6'B Ru2 Cl1B 89.95(13) . . ?
C8'B Ru2 Cl1B 114.57(15) . . ?
C4'B Ru2 Cl1B 155.77(15) . . ?
C7'B Ru2 Cl1B 88.69(13) . . ?
S1B Ru2 Cl1B 93.17(4) . . ?
Cl2B Ru2 Cl1B 87.81(5) . . ?
C6B S1B Ru2 116.80(17) . . ?
C5B S2B C2B 91.1(3) . . ?
C11B S3B C8B 96.0(4) . . ?
C11B C9B' C8B 96.0(4) . . ?
C11B C9B' H9B' 132.0 . . ?
C8B C9B' H9B' 132.0 . . ?
C8B C9B C10B 93.3(3) . . ?
C8B C9B H9B 133.4 . . ?
C10B C9B H9B 133.4 . . ?
C8B S3B' C10B 93.3(3) . . ?
C6B N1B C1B 127.0(4) . . ?
C6B N1B H1B 116.4 . . ?
C1B N1B H1B 116.6 . . ?
C6B N2B C7B 124.6(4) . . ?
C6B N2B H2B 117.8 . . ?
C7B N2B H2B 117.5 . . ?
C9'B C4'B C5'B 117.3(5) . . ?
C9'B C4'B C1'B 123.3(5) . . ?
C5'B C4'B C1'B 119.3(5) . . ?
C9'B C4'B Ru2 70.3(3) . . ?
C5'B C4'B Ru2 69.5(3) . . ?
C1'B C4'B Ru2 129.2(4) . . ?
O1B C1B N1B 123.7(5) . . ?
O1B C1B C2B 120.7(5) . . ?
N1B C1B C2B 115.6(4) . . ?
C3B C2B C1B 130.6(5) . . ?
C3B C2B S2B 110.9(4) . . ?
C1B C2B S2B 118.2(4) . . ?
C6'B C5'B C4'B 121.0(5) . . ?
C6'B C5'B Ru2 71.9(3) . . ?
C4'B C5'B Ru2 71.9(3) . . ?
C6'B C5'B H5'B 119.5 . . ?
C4'B C5'B H5'B 119.5 . . ?
Ru2 C5'B H5'B 129.1 . . ?
C2B C3B C4B 112.8(5) . . ?
C2B C3B H3B 123.6 . . ?
C4B C3B H3B 123.6 . . ?
C5B C4B C3B 111.9(6) . . ?
C5B C4B H4B 124.1 . . ?
C3B C4B H4B 124.1 . . ?
C4B C5B S2B 113.3(5) . . ?
C4B C5B H5B 123.4 . . ?
S2B C5B H5B 123.4 . . ?
C4'B C9'B C8'B 120.6(5) . . ?
C4'B C9'B Ru2 71.8(3) . . ?
C8'B C9'B Ru2 71.4(3) . . ?
C4'B C9'B H9'B 119.7 . . ?
C8'B C9'B H9'B 119.7 . . ?
Ru2 C9'B H9'B 129.5 . . ?
N2B C6B N1B 116.9(4) . . ?
N2B C6B S1B 121.1(4) . . ?
N1B C6B S1B 122.0(4) . . ?
C7'B C8'B C9'B 121.9(5) . . ?
C7'B C8'B Ru2 72.9(3) . . ?
C9'B C8'B Ru2 70.6(3) . . ?
C7'B C8'B H8'B 119.0 . . ?
C9'B C8'B H8'B 119.0 . . ?
Ru2 C8'B H8'B 130.2 . . ?
N2B C7B C8B 113.8(4) . . ?
N2B C7B H7B1 108.8 . . ?
C8B C7B H7B1 108.8 . . ?
N2B C7B H7B2 108.8 . . ?
C8B C7B H7B2 108.8 . . ?
H7B1 C7B H7B2 107.7 . . ?
C7B C8B S3B' 119.0(4) . . ?
C7B C8B C9B 119.0(4) . . ?
C7B C8B S3B 124.7(4) . . ?
C7B C8B C9B' 124.7(4) . . ?
C8'B C7'B C6'B 118.1(5) . . ?
C8'B C7'B C10" 121.4(5) . . ?
C6'B C7'B C10" 120.5(5) . . ?
C8'B C7'B Ru2 70.5(3) . . ?
C6'B C7'B Ru2 69.6(3) . . ?
C10" C7'B Ru2 128.9(3) . . ?
C7'B C10" H10A 109.5 . . ?
C7'B C10" H10B 109.5 . . ?
H10A C10" H10B 109.5 . . ?
C7'B C10" H10C 109.5 . . ?
H10A C10" H10C 109.5 . . ?
H10B C10" H10C 109.5 . . ?
C11B C10B C9B 116.3(5) . . ?
C11B C10B S3B' 116.3(5) . . ?
C11B C10B H10G 121.9 . . ?
C9B C10B H10G 121.9 . . ?
C5'B C6'B C7'B 121.1(5) . . ?
C5'B C6'B Ru2 70.7(3) . . ?
C7'B C6'B Ru2 72.5(3) . . ?
C5'B C6'B H6'B 119.5 . . ?
C7'B C6'B H6'B 119.5 . . ?
Ru2 C6'B H6'B 130.0 . . ?
C10B C11B S3B 117.8(6) . . ?
C10B C11B C9B' 117.8(6) . . ?
C10B C11B H11B 121.1 . . ?
S3B C11B H11B 121.1 . . ?
C3'B C1'B C4'B 114.9(5) . . ?
C3'B C1'B C2'B 111.7(5) . . ?
C4'B C1'B C2'B 108.2(5) . . ?
C3'B C1'B H1'B 107.2 . . ?
C4'B C1'B H1'B 107.2 . . ?
C2'B C1'B H1'B 107.2 . . ?
C1'B C2'B H2'4 109.5 . . ?
C1'B C2'B H2'5 109.5 . . ?
H2'4 C2'B H2'5 109.5 . . ?
C1'B C2'B H2'6 109.5 . . ?
H2'4 C2'B H2'6 109.5 . . ?
H2'5 C2'B H2'6 109.5 . . ?
C1'B C3'B H3'4 109.5 . . ?
C1'B C3'B H3'5 109.5 . . ?
H3'4 C3'B H3'5 109.5 . . ?
C1'B C3'B H3'6 109.5 . . ?
H3'4 C3'B H3'6 109.5 . . ?
H3'5 C3'B H3'6 109.5 . . ?

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
C6A N1A C1A O1A -2.9(10) . . . . ?
C6A N1A C1A C2A 178.6(5) . . . . ?
O1A C1A C2A C3A 175.1(7) . . . . ?
N1A C1A C2A C3A -6.4(10) . . . . ?
O1A C1A C2A S2A -4.4(9) . . . . ?
N1A C1A C2A S2A 174.2(4) . . . . ?
C5A S2A C2A C3A 2.1(6) . . . . ?
C5A S2A C2A C1A -178.4(5) . . . . ?
C1A C2A C3A C4A 178.2(7) . . . . ?
S2A C2A C3A C4A -2.3(8) . . . . ?
C8'A C9'A C4'A C5'A 0.2(6) . . . . ?
Ru1 C9'A C4'A C5'A -53.3(4) . . . . ?
C8'A C9'A C4'A C1'A 178.7(4) . . . . ?
Ru1 C9'A C4'A C1'A 125.1(4) . . . . ?
C8'A C9'A C4'A Ru1 53.5(4) . . . . ?
C2A C3A C4A C5A 1.4(10) . . . . ?
C9'A C4'A C5'A C6'A -1.1(7) . . . . ?
C1'A C4'A C5'A C6'A -179.6(4) . . . . ?
Ru1 C4'A C5'A C6'A -54.6(4) . . . . ?
C9'A C4'A C5'A Ru1 53.5(4) . . . . ?
C1'A C4'A C5'A Ru1 -125.0(4) . . . . ?
C3A C4A C5A S2A 0.2(10) . . . . ?
C2A S2A C5A C4A -1.3(7) . . . . ?
C7A N2A C6A N1A -178.0(6) . . . . ?
C7A N2A C6A S1A 1.7(8) . . . . ?
C1A N1A C6A N2A 1.9(8) . . . . ?
C1A N1A C6A S1A -177.8(5) . . . . ?
Ru1 S1A C6A N2A -176.4(4) . . . . ?
Ru1 S1A C6A N1A 3.3(5) . . . . ?
C6A N2A C7A C8A 167.9(5) . . . . ?
C4'A C9'A C8'A C7'A 1.1(7) . . . . ?
Ru1 C9'A C8'A C7'A 55.2(4) . . . . ?
C4'A C9'A C8'A Ru1 -54.1(4) . . . . ?
N2A C7A C8A S3A' -131.9(5) . . . . ?
N2A C7A C8A C9A -131.9(5) . . . . ?
N2A C7A C8A S3A 50.6(8) . . . . ?
N2A C7A C8A C9A' 50.6(8) . . . . ?
C10A S3A' C8A C7A 178.3(6) . . . . ?
C10A C9A C8A C7A 178.3(6) . . . . ?
C11A S3A C8A C7A -178.7(6) . . . . ?
C11A C9A' C8A C7A -178.7(6) . . . . ?
C9'A C4'A C1'A C3'A -20.6(7) . . . . ?
C5'A C4'A C1'A C3'A 157.8(5) . . . . ?
Ru1 C4'A C1'A C3'A 70.0(6) . . . . ?
C9'A C4'A C1'A C2'A 106.5(6) . . . . ?
C5'A C4'A C1'A C2'A -75.1(6) . . . . ?
Ru1 C4'A C1'A C2'A -163.0(4) . . . . ?
C8A C9A C10A C11A 3.0(7) . . . . ?
C8A S3A' C10A C11A 3.0(7) . . . . ?
C8A S3A C11A C10A -1.5(7) . . . . ?
C8A C9A' C11A C10A -1.5(7) . . . . ?
C4'A C5'A C6'A C7'A 0.7(7) . . . . ?
Ru1 C5'A C6'A C7'A -53.7(4) . . . . ?
C4'A C5'A C6'A Ru1 54.4(4) . . . . ?
C9'A C8'A C7'A C6'A -1.4(7) . . . . ?
Ru1 C8'A C7'A C6'A 52.5(4) . . . . ?
C9'A C8'A C7'A C10' -179.3(4) . . . . ?
Ru1 C8'A C7'A C10' -125.3(5) . . . . ?
C9'A C8'A C7'A Ru1 -54.0(4) . . . . ?
C5'A C6'A C7'A C8'A 0.6(7) . . . . ?
Ru1 C6'A C7'A C8'A -52.3(4) . . . . ?
C5'A C6'A C7'A C10' 178.4(5) . . . . ?
Ru1 C6'A C7'A C10' 125.5(5) . . . . ?
C5'A C6'A C7'A Ru1 52.9(4) . . . . ?
C6B N1B C1B O1B -10.9(9) . . . . ?
C6B N1B C1B C2B 169.8(5) . . . . ?
O1B C1B C2B C3B 163.4(6) . . . . ?
N1B C1B C2B C3B -17.3(9) . . . . ?
O1B C1B C2B S2B -10.7(7) . . . . ?
N1B C1B C2B S2B 168.6(4) . . . . ?
C5B S2B C2B C3B 1.7(5) . . . . ?
C5B S2B C2B C1B 176.9(5) . . . . ?
C9'B C4'B C5'B C6'B -1.5(7) . . . . ?
C1'B C4'B C5'B C6'B -179.0(4) . . . . ?
Ru2 C4'B C5'B C6'B -54.8(4) . . . . ?
C9'B C4'B C5'B Ru2 53.3(4) . . . . ?
C1'B C4'B C5'B Ru2 -124.3(4) . . . . ?
C1B C2B C3B C4B -175.9(6) . . . . ?
S2B C2B C3B C4B -1.5(8) . . . . ?
C2B C3B C4B C5B 0.4(10) . . . . ?
C3B C4B C5B S2B 1.0(9) . . . . ?
C2B S2B C5B C4B -1.5(7) . . . . ?
C5'B C4'B C9'B C8'B 1.4(7) . . . . ?
C1'B C4'B C9'B C8'B 178.9(5) . . . . ?
Ru2 C4'B C9'B C8'B 54.3(4) . . . . ?
C5'B C4'B C9'B Ru2 -52.9(4) . . . . ?
C1'B C4'B C9'B Ru2 124.6(5) . . . . ?
C7B N2B C6B N1B -171.0(5) . . . . ?
C7B N2B C6B S1B 10.6(7) . . . . ?
C1B N1B C6B N2B 3.7(8) . . . . ?
C1B N1B C6B S1B -177.8(4) . . . . ?
Ru2 S1B C6B N2B -163.7(4) . . . . ?
Ru2 S1B C6B N1B 18.0(5) . . . . ?
C4'B C9'B C8'B C7'B -0.4(7) . . . . ?
Ru2 C9'B C8'B C7'B 54.1(4) . . . . ?
C4'B C9'B C8'B Ru2 -54.4(4) . . . . ?
C6B N2B C7B C8B 81.9(6) . . . . ?
N2B C7B C8B S3B' 155.7(4) . . . . ?
N2B C7B C8B C9B 155.7(4) . . . . ?
N2B C7B C8B S3B -22.4(7) . . . . ?
N2B C7B C8B C9B' -22.4(7) . . . . ?
C10B S3B' C8B C7B 177.1(4) . . . . ?
C10B C9B C8B C7B 177.1(4) . . . . ?
C11B S3B C8B C7B -176.4(5) . . . . ?
C11B C9B' C8B C7B -176.4(5) . . . . ?
C9'B C8'B C7'B C6'B -0.6(7) . . . . ?
Ru2 C8'B C7'B C6'B 52.4(4) . . . . ?
C9'B C8'B C7'B C10" -177.5(5) . . . . ?
Ru2 C8'B C7'B C10" -124.4(5) . . . . ?
C9'B C8'B C7'B Ru2 -53.1(4) . . . . ?
C8B C9B C10B C11B 1.9(6) . . . . ?
C8B S3B' C10B C11B 1.9(6) . . . . ?
C4'B C5'B C6'B C7'B 0.5(7) . . . . ?
Ru2 C5'B C6'B C7'B -54.3(4) . . . . ?
C4'B C5'B C6'B Ru2 54.8(4) . . . . ?
C8'B C7'B C6'B C5'B 0.6(7) . . . . ?
C10" C7'B C6'B C5'B 177.4(5) . . . . ?
Ru2 C7'B C6'B C5'B 53.4(4) . . . . ?
C8'B C7'B C6'B Ru2 -52.9(4) . . . . ?
C10" C7'B C6'B Ru2 124.0(4) . . . . ?
C8B S3B C11B C10B -4.1(7) . . . . ?
C8B C9B' C11B C10B -4.1(7) . . . . ?
C9'B C4'B C1'B C3'B -16.7(8) . . . . ?
C5'B C4'B C1'B C3'B 160.8(5) . . . . ?
Ru2 C4'B C1'B C3'B 74.2(7) . . . . ?
C9'B C4'B C1'B C2'B 108.9(6) . . . . ?
C5'B C4'B C1'B C2'B -73.7(6) . . . . ?
Ru2 C4'B C1'B C2'B -160.2(5) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.115

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1518834'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Cl2 N2 O3 Ru S'

_chemical_formula_sum            'C21 H24 Cl2 N2 O3 Ru S'
_chemical_formula_weight         556.45

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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6460(3)
_cell_length_b                   11.0190(3)
_cell_length_c                   11.3160(2)
_cell_angle_alpha                87.365(2)
_cell_angle_beta                 83.413(2)
_cell_angle_gamma                76.5380(10)
_cell_volume                     1161.77(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    15454
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27


_exptl_crystal_description       prism
_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.160

_exptl_absorpt_coefficient_mu    1.019
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?


_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.8535

_exptl_absorpt_process_details   
;
Gaussian (Coppens et al., 1965)
a grid of  8 x  8 x  8 =   512 sampling points was used
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a


_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Diffractometer'
_diffrn_measurement_method       ω/2θ

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'

_diffrn_reflns_number            15454
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.600
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5096
_reflns_number_gt                4645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_molecular_graphics    ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+0.9592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5096
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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_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
Ru Ru 0.33090(2) 0.25908(2) 0.47729(2) 0.02633(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57707(7) 0.23660(8) 0.38859(6) 0.04312(17) Uani 1 1 d . . . . .
Cl2 Cl 0.30951(8) 0.10350(6) 0.33942(6) 0.03805(15) Uani 1 1 d . . . . .
S S 0.24143(7) 0.42325(6) 0.33762(6) 0.03493(15) Uani 1 1 d . . . . .
O1 O 0.4546(4) 0.3433(3) -0.0405(2) 0.0783(10) Uani 1 1 d . . . . .
O2 O 0.2030(3) 0.6751(3) -0.0703(2) 0.0682(8) Uani 1 1 d . . . . .
O3 O 0.6537(3) 0.1243(3) -0.0739(2) 0.0680(8) Uani 1 1 d . . . . .
N1 N 0.4172(3) 0.3019(2) 0.1585(2) 0.0414(6) Uani 1 1 d . . . . .
H1 H 0.4463 0.2490 0.2137 0.050 Uiso 1 1 d R U . . .
N2 N 0.2713(3) 0.4884(2) 0.1107(2) 0.0481(6) Uani 1 1 d . . . . .
H2 H 0.3112 0.4746 0.0391 0.058 Uiso 1 1 d R U . . .
C1 C 0.4807(4) 0.2734(3) 0.0444(3) 0.0458(7) Uani 1 1 d . . . . .
C1' C 0.0505(3) 0.1362(3) 0.5762(3) 0.0462(7) Uani 1 1 d . . . . .
H1' H 0.0973 0.0664 0.5243 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5810(3) 0.1533(3) 0.0355(2) 0.0424(6) Uani 1 1 d . . . . .
C2' C -0.0682(4) 0.2183(5) 0.5124(4) 0.0765(13) Uani 1 1 d . . . . .
H2'1 H -0.1337 0.1699 0.4945 0.115 Uiso 1 1 calc R U . . .
H2'2 H -0.0275 0.2509 0.4398 0.115 Uiso 1 1 calc R U . . .
H2'3 H -0.1184 0.2861 0.5625 0.115 Uiso 1 1 calc R U . . .
C3 C 0.6199(4) 0.0604(3) 0.1133(3) 0.0583(9) Uani 1 1 d . . . . .
H3 H 0.5846 0.0575 0.1932 0.070 Uiso 1 1 calc R U . . .
C3' C -0.0071(5) 0.0816(4) 0.6927(4) 0.0743(13) Uani 1 1 d . . . . .
H3'1 H -0.0770 0.0365 0.6774 0.111 Uiso 1 1 calc R U . . .
H3'2 H -0.0509 0.1478 0.7466 0.111 Uiso 1 1 calc R U . . .
H3'3 H 0.0704 0.0259 0.7275 0.111 Uiso 1 1 calc R U . . .
C4 C 0.7252(5) -0.0329(4) 0.0510(4) 0.0692(11) Uani 1 1 d . . . . .
H4 H 0.7731 -0.1089 0.0817 0.083 Uiso 1 1 calc R U . . .
C4' C 0.1641(3) 0.2029(3) 0.6014(2) 0.0326(5) Uani 1 1 d . . . . .
C5 C 0.7420(5) 0.0102(4) -0.0602(4) 0.0692(11) Uani 1 1 d . . . . .
H5 H 0.8058 -0.0323 -0.1206 0.083 Uiso 1 1 calc R U . . .
C5' C 0.3028(3) 0.1307(3) 0.6243(2) 0.0363(6) Uani 1 1 d . . . . .
H5' H 0.3200 0.0440 0.6255 0.044 Uiso 1 1 calc R U . . .
C6' C 0.4127(3) 0.1876(3) 0.6450(2) 0.0382(6) Uani 1 1 d . . . . .
H6' H 0.5015 0.1382 0.6598 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3141(3) 0.4045(2) 0.1934(2) 0.0344(5) Uani 1 1 d . . . . .
C7' C 0.3910(3) 0.3202(3) 0.6438(2) 0.0400(6) Uani 1 1 d . . . . .
C7 C 0.1616(5) 0.6025(3) 0.1317(3) 0.0665(11) Uani 1 1 d . . . . .
H7A H 0.2020 0.6644 0.1653 0.080 Uiso 1 1 calc R U . . .
H7B H 0.0844 0.5859 0.1883 0.080 Uiso 1 1 calc R U . . .
C8' C 0.2561(3) 0.3916(3) 0.6212(2) 0.0400(6) Uani 1 1 d . . . . .
H8' H 0.2396 0.4782 0.6196 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1046(4) 0.6514(3) 0.0181(3) 0.0489(7) Uani 1 1 d . . . . .
C9' C 0.1432(3) 0.3337(3) 0.6003(2) 0.0353(6) Uani 1 1 d . . . . .
H9' H 0.0545 0.3833 0.5858 0.042 Uiso 1 1 calc R U . . .
C9 C -0.0242(4) 0.6742(3) -0.0211(4) 0.0581(9) Uani 1 1 d . . . . .
H9 H -0.1091 0.6641 0.0217 0.070 Uiso 1 1 calc R U . . .
C10' C 0.5110(4) 0.3810(4) 0.6611(3) 0.0636(10) Uani 1 1 d . . . . .
H10A H 0.5986 0.3351 0.6196 0.095 Uiso 1 1 calc R U . . .
H10B H 0.5215 0.3816 0.7444 0.095 Uiso 1 1 calc R U . . .
H10C H 0.4897 0.4652 0.6303 0.095 Uiso 1 1 calc R U . . .
C10 C -0.0065(4) 0.7171(3) -0.1411(4) 0.0605(9) Uani 1 1 d . . . . .
H10 H -0.0778 0.7414 -0.1918 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1294(5) 0.7157(4) -0.1663(4) 0.0698(11) Uani 1 1 d . . . . .
H11 H 0.1705 0.7391 -0.2396 0.084 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
Ru C5' 2.168(2) . ?
Ru C9' 2.174(3) . ?
Ru C8' 2.182(3) . ?
Ru C6' 2.182(3) . ?
Ru C4' 2.193(2) . ?
Ru C7' 2.211(3) . ?
Ru S 2.4163(6) . ?
Ru Cl2 2.4290(7) . ?
Ru Cl1 2.4311(7) . ?
S C6 1.702(3) . ?
O1 C1 1.215(4) . ?
O2 C8 1.357(4) . ?
O2 C11 1.368(4) . ?
O3 C5 1.357(5) . ?
O3 C2 1.364(3) . ?
N1 C6 1.361(4) . ?
N1 C1 1.381(4) . ?
N1 H1 0.8598 . ?
N2 C6 1.317(3) . ?
N2 C7 1.452(4) . ?
N2 H2 0.8604 . ?
C1 C2 1.446(4) . ?
C1' C4' 1.512(4) . ?
C1' C2' 1.516(5) . ?
C1' C3' 1.525(5) . ?
C1' H1' 0.9800 . ?
C2 C3 1.333(5) . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?
C3 C4 1.414(5) . ?
C3 H3 0.9300 . ?
C3' H3'1 0.9600 . ?
C3' H3'2 0.9600 . ?
C3' H3'3 0.9600 . ?
C4 C5 1.330(6) . ?
C4 H4 0.9300 . ?
C4' C9' 1.408(4) . ?
C4' C5' 1.434(4) . ?
C5 H5 0.9300 . ?
C5' C6' 1.397(4) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.427(4) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.400(4) . ?
C7' C10' 1.500(4) . ?
C7 C8 1.486(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8' C9' 1.430(4) . ?
C8' H8' 0.9300 . ?
C8 C9 1.331(5) . ?
C9' H9' 0.9300 . ?
C9 C10 1.421(5) . ?
C9 H9 0.9300 . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C10 C11 1.305(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?

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
C5' Ru C9' 67.93(10) . . ?
C5' Ru C8' 80.25(11) . . ?
C9' Ru C8' 38.32(11) . . ?
C5' Ru C6' 37.46(11) . . ?
C9' Ru C6' 80.27(11) . . ?
C8' Ru C6' 67.41(11) . . ?
C5' Ru C4' 38.39(10) . . ?
C9' Ru C4' 37.61(10) . . ?
C8' Ru C4' 68.79(11) . . ?
C6' Ru C4' 68.74(10) . . ?
C5' Ru C7' 68.29(11) . . ?
C9' Ru C7' 68.39(11) . . ?
C8' Ru C7' 37.15(12) . . ?
C6' Ru C7' 37.89(11) . . ?
C4' Ru C7' 81.76(10) . . ?
C5' Ru S 152.79(8) . . ?
C9' Ru S 88.16(7) . . ?
C8' Ru S 89.00(8) . . ?
C6' Ru S 153.80(8) . . ?
C4' Ru S 114.40(7) . . ?
C7' Ru S 115.93(8) . . ?
C5' Ru Cl2 89.55(8) . . ?
C9' Ru Cl2 117.07(8) . . ?
C8' Ru Cl2 155.39(9) . . ?
C6' Ru Cl2 116.07(8) . . ?
C4' Ru Cl2 89.32(7) . . ?
C7' Ru Cl2 153.88(8) . . ?
S Ru Cl2 90.13(2) . . ?
C5' Ru Cl1 114.65(8) . . ?
C9' Ru Cl1 155.46(8) . . ?
C8' Ru Cl1 117.14(9) . . ?
C6' Ru Cl1 88.66(8) . . ?
C4' Ru Cl1 152.91(7) . . ?
C7' Ru Cl1 89.45(8) . . ?
S Ru Cl1 92.51(2) . . ?
Cl2 Ru Cl1 87.47(3) . . ?
C6 S Ru 116.75(9) . . ?
C8 O2 C11 106.0(3) . . ?
C5 O3 C2 105.6(3) . . ?
C6 N1 C1 127.3(2) . . ?
C6 N1 H1 116.3 . . ?
C1 N1 H1 116.4 . . ?
C6 N2 C7 124.6(3) . . ?
C6 N2 H2 117.7 . . ?
C7 N2 H2 117.7 . . ?
O1 C1 N1 122.8(3) . . ?
O1 C1 C2 123.3(3) . . ?
N1 C1 C2 113.8(2) . . ?
C4' C1' C2' 113.1(3) . . ?
C4' C1' C3' 108.7(3) . . ?
C2' C1' C3' 112.1(3) . . ?
C4' C1' H1' 107.5 . . ?
C2' C1' H1' 107.5 . . ?
C3' C1' H1' 107.5 . . ?
C3 C2 O3 110.4(3) . . ?
C3 C2 C1 133.5(3) . . ?
O3 C2 C1 116.1(3) . . ?
C1' C2' H2'1 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1' C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C1' C3' H3'1 109.5 . . ?
C1' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C1' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C5 C4 C3 106.1(3) . . ?
C5 C4 H4 127.0 . . ?
C3 C4 H4 127.0 . . ?
C9' C4' C5' 117.2(3) . . ?
C9' C4' C1' 123.6(3) . . ?
C5' C4' C1' 119.1(3) . . ?
C9' C4' Ru 70.45(15) . . ?
C5' C4' Ru 69.87(14) . . ?
C1' C4' Ru 129.02(19) . . ?
C4 C5 O3 111.2(3) . . ?
C4 C5 H5 124.4 . . ?
O3 C5 H5 124.4 . . ?
C6' C5' C4' 121.5(3) . . ?
C6' C5' Ru 71.81(15) . . ?
C4' C5' Ru 71.74(14) . . ?
C6' C5' H5' 119.3 . . ?
C4' C5' H5' 119.3 . . ?
Ru C5' H5' 129.8 . . ?
C5' C6' C7' 121.1(3) . . ?
C5' C6' Ru 70.73(15) . . ?
C7' C6' Ru 72.16(15) . . ?
C5' C6' H6' 119.5 . . ?
C7' C6' H6' 119.5 . . ?
Ru C6' H6' 130.3 . . ?
N2 C6 N1 117.2(2) . . ?
N2 C6 S 121.2(2) . . ?
N1 C6 S 121.61(19) . . ?
C8' C7' C6' 117.9(3) . . ?
C8' C7' C10' 121.1(3) . . ?
C6' C7' C10' 121.0(3) . . ?
C8' C7' Ru 70.28(16) . . ?
C6' C7' Ru 69.95(15) . . ?
C10' C7' Ru 129.0(2) . . ?
N2 C7 C8 109.8(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7' C8' C9' 121.2(3) . . ?
C7' C8' Ru 72.57(16) . . ?
C9' C8' Ru 70.54(15) . . ?
C7' C8' H8' 119.4 . . ?
C9' C8' H8' 119.4 . . ?
Ru C8' H8' 130.1 . . ?
C9 C8 O2 109.8(3) . . ?
C9 C8 C7 134.5(4) . . ?
O2 C8 C7 115.6(3) . . ?
C4' C9' C8' 121.2(3) . . ?
C4' C9' Ru 71.94(15) . . ?
C8' C9' Ru 71.14(15) . . ?
C4' C9' H9' 119.4 . . ?
C8' C9' H9' 119.4 . . ?
Ru C9' H9' 130.1 . . ?
C8 C9 C10 106.6(3) . . ?
C8 C9 H9 126.7 . . ?
C10 C9 H9 126.7 . . ?
C7' C10' H10A 109.5 . . ?
C7' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C7' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C11 C10 C9 106.7(3) . . ?
C11 C10 H10 126.7 . . ?
C9 C10 H10 126.7 . . ?
C10 C11 O2 110.8(3) . . ?
C10 C11 H11 124.6 . . ?
O2 C11 H11 124.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 O1 3.7(6) . . . . ?
C6 N1 C1 C2 -176.5(3) . . . . ?
C5 O3 C2 C3 -1.3(4) . . . . ?
C5 O3 C2 C1 178.9(3) . . . . ?
O1 C1 C2 C3 -175.8(4) . . . . ?
N1 C1 C2 C3 4.4(6) . . . . ?
O1 C1 C2 O3 4.0(5) . . . . ?
N1 C1 C2 O3 -175.8(3) . . . . ?
O3 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2' C1' C4' C9' 18.4(4) . . . . ?
C3' C1' C4' C9' -106.8(4) . . . . ?
C2' C1' C4' C5' -159.7(3) . . . . ?
C3' C1' C4' C5' 75.1(4) . . . . ?
C2' C1' C4' Ru -72.9(4) . . . . ?
C3' C1' C4' Ru 161.9(3) . . . . ?
C3 C4 C5 O3 -0.6(6) . . . . ?
C2 O3 C5 C4 1.1(5) . . . . ?
C9' C4' C5' C6' 0.1(4) . . . . ?
C1' C4' C5' C6' 178.3(2) . . . . ?
Ru C4' C5' C6' 54.0(2) . . . . ?
C9' C4' C5' Ru -53.9(2) . . . . ?
C1' C4' C5' Ru 124.3(2) . . . . ?
C4' C5' C6' C7' -0.1(4) . . . . ?
Ru C5' C6' C7' 53.9(2) . . . . ?
C4' C5' C6' Ru -54.0(2) . . . . ?
C7 N2 C6 N1 179.3(3) . . . . ?
C7 N2 C6 S 0.1(5) . . . . ?
C1 N1 C6 N2 -1.8(5) . . . . ?
C1 N1 C6 S 177.4(3) . . . . ?
Ru S C6 N2 179.4(2) . . . . ?
Ru S C6 N1 0.2(3) . . . . ?
C5' C6' C7' C8' -0.1(4) . . . . ?
Ru C6' C7' C8' 53.1(2) . . . . ?
C5' C6' C7' C10' -177.4(3) . . . . ?
Ru C6' C7' C10' -124.2(3) . . . . ?
C5' C6' C7' Ru -53.2(2) . . . . ?
C6 N2 C7 C8 -160.1(3) . . . . ?
C6' C7' C8' C9' 0.3(4) . . . . ?
C10' C7' C8' C9' 177.6(3) . . . . ?
Ru C7' C8' C9' 53.3(2) . . . . ?
C6' C7' C8' Ru -53.0(2) . . . . ?
C10' C7' C8' Ru 124.4(3) . . . . ?
C11 O2 C8 C9 0.9(4) . . . . ?
C11 O2 C8 C7 178.5(4) . . . . ?
N2 C7 C8 C9 119.4(5) . . . . ?
N2 C7 C8 O2 -57.5(5) . . . . ?
C5' C4' C9' C8' 0.1(4) . . . . ?
C1' C4' C9' C8' -178.0(2) . . . . ?
Ru C4' C9' C8' -53.5(2) . . . . ?
C5' C4' C9' Ru 53.6(2) . . . . ?
C1' C4' C9' Ru -124.5(3) . . . . ?
C7' C8' C9' C4' -0.3(4) . . . . ?
Ru C8' C9' C4' 53.9(2) . . . . ?
C7' C8' C9' Ru -54.2(2) . . . . ?
O2 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 -178.1(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C10 C11 O2 -0.3(5) . . . . ?
C8 O2 C11 C10 -0.3(5) . . . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6

