# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1564840'
loop_
_audit_author_name
_audit_author_address
'Nigam P. Rath'
'University of Missouri-St. Louis, One University Boulevard, St. Louis, MO 63121-4499, USA'
_audit_update_record             
;
2017-11-14 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H21 Cl3 F6.13 N O3 P Ru S3'
_chemical_formula_sum            'C6 H21 Cl3 F6.13 N O3 P Ru S3'
_chemical_formula_weight         606.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8582(4)
_cell_length_b                   17.8425(7)
_cell_length_c                   22.8923(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4026.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8387
_cell_measurement_theta_min      2.9599
_cell_measurement_theta_max      29.1551

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             2409
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            55392
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         29.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5231
_reflns_number_gt                3864
_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       'X-calibur S oxford'
_computing_cell_refinement       'X-calibur S SAINT'
_computing_data_reduction        'X-calibur S SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'

_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)+(0.0498P)²+9.2305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5231
_refine_ls_number_parameters     247
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.262
_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 0.79055(4) 0.67429(2) 0.57436(2) 0.01990(14) Uani 1 1 d . . . . .
Cl1 Cl 0.98390(17) 0.64189(9) 0.51348(7) 0.0360(4) Uani 1 1 d . . . . .
Cl2 Cl 0.86311(17) 0.80434(8) 0.56665(7) 0.0330(4) Uani 1 1 d . . . . .
S1 S 0.60489(15) 0.70317(8) 0.62750(7) 0.0260(3) Uani 1 1 d . . . . .
S2 S 0.73111(17) 0.55168(9) 0.57179(7) 0.0303(4) Uani 1 1 d . . . . .
S3 S 0.91270(16) 0.66209(9) 0.65927(7) 0.0289(4) Uani 1 1 d . . . . .
O1 O 0.5954(5) 0.6701(2) 0.68630(19) 0.0349(11) Uani 1 1 d . . . . .
O2 O 0.6120(5) 0.5279(3) 0.6062(2) 0.0497(14) Uani 1 1 d . . . . .
O3 O 0.8924(5) 0.5945(3) 0.6955(2) 0.0444(12) Uani 1 1 d . . . . .
N1 N 0.6920(6) 0.6975(3) 0.4923(2) 0.0322(12) Uani 1 1 d . . . . .
H1A H 0.7499 0.6894 0.4632 0.08(3) Uiso 1 1 calc R . . . .
H1B H 0.6651 0.7451 0.4916 0.13(5) Uiso 1 1 calc R . . . .
H1C H 0.6204 0.6676 0.4883 0.06(3) Uiso 1 1 calc R . . . .
C1 C 0.5788(8) 0.8011(4) 0.6372(3) 0.0424(19) Uani 1 1 d . . . . .
H1D H 0.5839 0.8258 0.6000 0.04(2) Uiso 1 1 calc R . . . .
H1E H 0.6474 0.8208 0.6626 0.08(3) Uiso 1 1 calc R . . . .
H1F H 0.4910 0.8094 0.6541 0.09(3) Uiso 1 1 calc R . . . .
C2 C 0.4497(7) 0.6812(5) 0.5919(4) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.4505 0.7016 0.5531 0.07(3) Uiso 1 1 calc R . . . .
H2B H 0.3755 0.7024 0.6135 0.10(4) Uiso 1 1 calc R . . . .
H2C H 0.4392 0.6278 0.5899 0.05(2) Uiso 1 1 calc R . . . .
C3 C 0.6996(9) 0.5202(5) 0.4991(3) 0.055(2) Uani 1 1 d . . . . .
H3A H 0.7742 0.5342 0.4744 0.05(2) Uiso 1 1 calc R . . . .
H3B H 0.6178 0.5429 0.4847 0.03(2) Uiso 1 1 calc R . . . .
H3C H 0.6897 0.4667 0.4990 0.09(3) Uiso 1 1 calc R . . . .
C4 C 0.8631(9) 0.4878(4) 0.5892(3) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.9434 0.5009 0.5678 0.07(3) Uiso 1 1 calc R . . . .
H4B H 0.8356 0.4379 0.5789 0.07(3) Uiso 1 1 calc R . . . .
H4C H 0.8817 0.4901 0.6304 0.035(19) Uiso 1 1 calc R . . . .
C5 C 0.8941(8) 0.7404(4) 0.7072(3) 0.0436(18) Uani 1 1 d . . . . .
H5A H 0.9065 0.7860 0.6856 0.06(2) Uiso 1 1 calc R . . . .
H5B H 0.9609 0.7375 0.7377 0.04(2) Uiso 1 1 calc R . . . .
H5C H 0.8050 0.7398 0.7241 0.06(3) Uiso 1 1 calc R . . . .
C6 C 1.0904(7) 0.6688(6) 0.6459(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 1.1085 0.7121 0.6223 0.05(2) Uiso 1 1 calc R . . . .
H6B H 1.1207 0.6247 0.6258 0.06(3) Uiso 1 1 calc R . . . .
H6C H 1.1377 0.6731 0.6824 0.04(2) Uiso 1 1 calc R . . . .
Cl3 Cl 0.43757(18) 0.47280(9) 0.27898(7) 0.0366(4) Uani 1 1 d . . . . .
P1 P 0.73113(19) 0.58750(11) 0.31746(9) 0.0422(5) Uani 1 1 d D . . . .
F1 F 0.7628(10) 0.6071(6) 0.3833(3) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F2 F 0.8891(7) 0.5788(6) 0.3047(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F3 F 0.7376(10) 0.6740(4) 0.3005(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F4 F 0.7221(10) 0.5009(4) 0.3318(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F5 F 0.7052(12) 0.5697(7) 0.2497(3) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F6 F 0.5722(6) 0.5949(6) 0.3282(5) 0.0761(15) Uani 0.508(7) 1 d D . P A 1
F1' F 0.7393(16) 0.6752(4) 0.3326(7) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F2' F 0.8668(11) 0.5978(9) 0.2801(6) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F3' F 0.8251(14) 0.5703(9) 0.3729(5) 0.0761(15) Uani 0.294(6) 1 d D . P B 2
F5' F 0.7250(16) 0.5009(4) 0.3014(7) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F4' F 0.6002(12) 0.5794(9) 0.3576(6) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F6' F 0.6382(14) 0.6064(8) 0.2629(5) 0.0761(15) Uani 0.294(6) 1 d D . P A 2
F1A F 0.696(3) 0.5284(13) 0.2674(9) 0.0761(15) Uani 0.219(6) 1 d D . P C 3
F2A F 0.8740(15) 0.5497(14) 0.3318(12) 0.0761(15) Uani 0.219(6) 1 d D . P C 3
F3A F 0.8267(19) 0.6136(14) 0.2653(7) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F4A F 0.5780(12) 0.6055(15) 0.3000(13) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F5A F 0.764(3) 0.6482(13) 0.3664(10) 0.0761(15) Uani 0.219(6) 1 d D . P A 3
F6A F 0.659(3) 0.5523(14) 0.3732(8) 0.0761(15) Uani 0.219(6) 1 d D . P A 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.155(5) . ?
Ru1 S1 2.2573(15) . ?
Ru1 S2 2.2655(16) . ?
Ru1 S3 2.2969(16) . ?
Ru1 Cl1 2.4309(16) . ?
Ru1 Cl2 2.4347(16) . ?
S1 O1 1.473(4) . ?
S1 C2 1.777(7) . ?
S1 C1 1.779(6) . ?
S2 O2 1.476(5) . ?
S2 C4 1.775(7) . ?
S2 C3 1.783(7) . ?
S3 O3 1.477(5) . ?
S3 C6 1.782(8) . ?
S3 C5 1.786(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
P1 F1 1.578(6) . ?
P1 F4 1.583(6) . ?
P1 F6' 1.585(7) . ?
P1 F5' 1.590(7) . ?
P1 F4' 1.591(7) . ?
P1 F6 1.591(6) . ?
P1 F3A 1.591(8) . ?
P1 F2 1.592(6) . ?
P1 F5A 1.592(8) . ?
P1 F6A 1.592(8) . ?
P1 F3 1.593(6) . ?
P1 F4A 1.594(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 93.47(16) . . ?
N1 Ru1 S2 92.65(16) . . ?
S1 Ru1 S2 91.42(6) . . ?
N1 Ru1 S3 172.85(15) . . ?
S1 Ru1 S3 89.46(6) . . ?
S2 Ru1 S3 93.79(6) . . ?
N1 Ru1 Cl1 84.22(16) . . ?
S1 Ru1 Cl1 177.45(6) . . ?
S2 Ru1 Cl1 87.61(6) . . ?
S3 Ru1 Cl1 92.95(6) . . ?
N1 Ru1 Cl2 83.46(15) . . ?
S1 Ru1 Cl2 93.42(6) . . ?
S2 Ru1 Cl2 173.96(6) . . ?
S3 Ru1 Cl2 89.86(6) . . ?
Cl1 Ru1 Cl2 87.40(6) . . ?
O1 S1 C2 106.0(3) . . ?
O1 S1 C1 105.7(3) . . ?
C2 S1 C1 98.6(4) . . ?
O1 S1 Ru1 116.91(19) . . ?
C2 S1 Ru1 113.6(3) . . ?
C1 S1 Ru1 114.1(3) . . ?
O2 S2 C4 106.2(4) . . ?
O2 S2 C3 105.6(4) . . ?
C4 S2 C3 97.8(4) . . ?
O2 S2 Ru1 118.0(2) . . ?
C4 S2 Ru1 115.1(3) . . ?
C3 S2 Ru1 111.9(3) . . ?
O3 S3 C6 106.5(4) . . ?
O3 S3 C5 106.2(3) . . ?
C6 S3 C5 98.9(4) . . ?
O3 S3 Ru1 118.8(2) . . ?
C6 S3 Ru1 111.3(3) . . ?
C5 S3 Ru1 113.1(2) . . ?
Ru1 N1 H1A 109.5 . . ?
Ru1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Ru1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
S1 C1 H1D 109.5 . . ?
S1 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
S1 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S3 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 P1 F4 91.6(5) . . ?
F6' P1 F5' 90.2(6) . . ?
F6' P1 F4' 90.3(6) . . ?
F5' P1 F4' 90.8(6) . . ?
F1 P1 F6 91.7(5) . . ?
F4 P1 F6 89.6(4) . . ?
F1 P1 F2 90.2(5) . . ?
F4 P1 F2 89.9(4) . . ?
F6 P1 F2 178.1(6) . . ?
F3A P1 F5A 102.2(14) . . ?
F3A P1 F6A 169.5(13) . . ?
F5A P1 F6A 78.1(14) . . ?
F1 P1 F3 90.6(5) . . ?
F4 P1 F3 177.7(5) . . ?
F6 P1 F3 89.8(5) . . ?
F2 P1 F3 90.6(5) . . ?
F3A P1 F4A 108.3(13) . . ?
F5A P1 F4A 103.3(14) . . ?
F6A P1 F4A 81.7(14) . . ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.169

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1564740'
loop_
_audit_author_name
_audit_author_address
'Manoj Trivedi'
;University of Delhi
India
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H21 Cl2 N O3 Ru S3'
_chemical_formula_sum            'C8 H21 Cl2 N O3 Ru S3'
_chemical_formula_weight         447.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.6347(3)
_cell_length_b                   10.9933(2)
_cell_length_c                   11.3070(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1694.81(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1544
_cell_measurement_theta_min      2.9433
_cell_measurement_theta_max      29.1524

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.608
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            22348
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2974
_reflns_number_gt                2840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_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.
;
_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)+(0.0371P)²+0.8485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2974
_refine_ls_number_parameters     165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 -0.00513(3) 0.78394(4) 0.21058(7) 0.02329(14) Uani 1 1 d . . . . .
Cl1 Cl -0.09861(12) 0.82185(15) 0.38870(13) 0.0426(4) Uani 1 1 d . . . . .
Cl2 Cl 0.14207(12) 0.82114(15) 0.32754(16) 0.0463(4) Uani 1 1 d . . . . .
S1 S -0.14151(11) 0.76439(13) 0.09567(13) 0.0310(3) Uani 1 1 d . . . . .
S2 S 0.09603(10) 0.75738(13) 0.05289(13) 0.0297(3) Uani 1 1 d . . . . .
S3 S -0.00827(10) 0.58034(14) 0.25545(15) 0.0326(3) Uani 1 1 d . . . . .
O1 O -0.1653(3) 0.6444(4) 0.0456(4) 0.0491(11) Uani 1 1 d . . . . .
O2 O 0.0536(3) 0.7215(4) -0.0619(4) 0.0438(11) Uani 1 1 d . . . . .
O3 O 0.0277(4) 0.4928(4) 0.1667(4) 0.0532(12) Uani 1 1 d . . . . .
N1 N -0.0106(3) 0.9726(5) 0.1849(4) 0.0325(13) Uani 1 1 d . . . . .
C1 C -0.0410(6) 1.2033(6) 0.1631(6) 0.0537(18) Uani 1 1 d . . . . .
H1A H -0.0591 1.2200 0.0826 0.080 Uiso 1 1 calc R U . . .
H1B H 0.0171 1.2481 0.1828 0.080 Uiso 1 1 calc R U . . .
H1C H -0.0935 1.2271 0.2148 0.080 Uiso 1 1 calc R U . . .
C2 C -0.0223(4) 1.0735(6) 0.1768(5) 0.0359(14) Uani 1 1 d . . . . .
C3 C -0.2497(5) 0.8147(6) 0.1685(6) 0.0527(18) Uani 1 1 d . . . . .
H3A H -0.2606 0.7660 0.2378 0.079 Uiso 1 1 calc R U . . .
H3B H -0.3047 0.8068 0.1161 0.079 Uiso 1 1 calc R U . . .
H3C H -0.2423 0.8984 0.1911 0.079 Uiso 1 1 calc R U . . .
C4 C -0.1413(5) 0.8697(6) -0.0247(5) 0.0497(17) Uani 1 1 d . . . . .
H4A H -0.0855 0.8545 -0.0743 0.075 Uiso 1 1 calc R U . . .
H4B H -0.1379 0.9512 0.0055 0.075 Uiso 1 1 calc R U . . .
H4C H -0.2003 0.8601 -0.0700 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1636(5) 0.8932(6) 0.0276(7) 0.0554(19) Uani 1 1 d . . . . .
H5A H 0.1191 0.9587 0.0112 0.083 Uiso 1 1 calc R U . . .
H5B H 0.2066 0.8818 -0.0387 0.083 Uiso 1 1 calc R U . . .
H5C H 0.2016 0.9123 0.0966 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1962(4) 0.6555(6) 0.0799(6) 0.0482(17) Uani 1 1 d . . . . .
H6A H 0.1712 0.5754 0.0951 0.072 Uiso 1 1 calc R U . . .
H6B H 0.2328 0.6832 0.1473 0.072 Uiso 1 1 calc R U . . .
H6C H 0.2383 0.6534 0.0118 0.072 Uiso 1 1 calc R U . . .
C7 C 0.0561(5) 0.5497(6) 0.3889(6) 0.0584(19) Uani 1 1 d . . . . .
H7A H 0.1237 0.5725 0.3798 0.088 Uiso 1 1 calc R U . . .
H7B H 0.0520 0.4644 0.4066 0.088 Uiso 1 1 calc R U . . .
H7C H 0.0274 0.5955 0.4523 0.088 Uiso 1 1 calc R U . . .
C8 C -0.1276(5) 0.5305(6) 0.2969(7) 0.0555(19) Uani 1 1 d . . . . .
H8A H -0.1718 0.5414 0.2317 0.083 Uiso 1 1 calc R U . . .
H8B H -0.1501 0.5773 0.3633 0.083 Uiso 1 1 calc R U . . .
H8C H -0.1253 0.4460 0.3181 0.083 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 N1 2.096(5) . ?
Ru1 S2 2.2731(16) . ?
Ru1 S1 2.2786(16) . ?
Ru1 S3 2.2955(16) . ?
Ru1 Cl1 2.4195(16) . ?
Ru1 Cl2 2.4381(16) . ?
S1 O1 1.471(4) . ?
S1 C3 1.778(7) . ?
S1 C4 1.787(6) . ?
S2 O2 1.474(4) . ?
S2 C5 1.777(6) . ?
S2 C6 1.792(6) . ?
S3 O3 1.474(5) . ?
S3 C7 1.778(6) . ?
S3 C8 1.780(6) . ?
N1 C2 1.124(8) . ?
C1 C2 1.457(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S2 92.29(14) . . ?
N1 Ru1 S1 89.17(13) . . ?
S2 Ru1 S1 92.05(7) . . ?
N1 Ru1 S3 174.29(14) . . ?
S2 Ru1 S3 93.40(5) . . ?
S1 Ru1 S3 91.08(5) . . ?
N1 Ru1 Cl1 85.77(13) . . ?
S2 Ru1 Cl1 174.09(6) . . ?
S1 Ru1 Cl1 93.50(6) . . ?
S3 Ru1 Cl1 88.52(6) . . ?
N1 Ru1 Cl2 86.46(12) . . ?
S2 Ru1 Cl2 86.99(6) . . ?
S1 Ru1 Cl2 175.48(6) . . ?
S3 Ru1 Cl2 93.38(6) . . ?
Cl1 Ru1 Cl2 87.32(7) . . ?
O1 S1 C3 105.9(3) . . ?
O1 S1 C4 106.7(3) . . ?
C3 S1 C4 98.8(3) . . ?
O1 S1 Ru1 118.94(19) . . ?
C3 S1 Ru1 112.6(2) . . ?
C4 S1 Ru1 111.8(2) . . ?
O2 S2 C5 106.6(3) . . ?
O2 S2 C6 106.4(3) . . ?
C5 S2 C6 99.0(3) . . ?
O2 S2 Ru1 119.14(19) . . ?
C5 S2 Ru1 109.4(2) . . ?
C6 S2 Ru1 114.1(2) . . ?
O3 S3 C7 106.8(3) . . ?
O3 S3 C8 106.4(3) . . ?
C7 S3 C8 99.8(4) . . ?
O3 S3 Ru1 118.7(2) . . ?
C7 S3 Ru1 111.3(2) . . ?
C8 S3 Ru1 112.0(2) . . ?
C2 N1 Ru1 173.0(5) . . ?
N1 C2 C1 177.6(7) . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.052

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1564305'
loop_
_audit_author_name
_audit_author_address
'MANOJ TRIVEDI'
;University of Delhi
India
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 Cl2 N2 O2 Ru S2'
_chemical_formula_sum            'C6 H18 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         386.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.661(2)
_cell_length_b                   8.5427(16)
_cell_length_c                   15.357(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.46(2)
_cell_angle_gamma                90
_cell_volume                     1442.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4087
_cell_measurement_theta_min      2.9006
_cell_measurement_theta_max      29.2965

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11982
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_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             2544
_reflns_number_gt                2236
_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-32 (Faruggia, 1997)'

_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0921P)²+6.0286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2544
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1930
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.003
_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 0.83472(6) 0.72808(8) 0.04402(4) 0.0350(3) Uani 1 1 d . . . . .
S2 S 0.73249(18) 0.9277(2) -0.04187(14) 0.0376(5) Uani 1 1 d . . . . .
S1 S 0.68911(19) 0.6682(3) 0.10593(14) 0.0391(5) Uani 1 1 d . . . . .
Cl2 Cl 0.9578(2) 0.5147(3) 0.13334(16) 0.0553(7) Uani 1 1 d . . . . .
Cl1 Cl 0.93531(19) 0.9059(3) 0.16793(16) 0.0486(6) Uani 1 1 d . . . . .
N2 N 0.9816(7) 0.7758(9) -0.0081(6) 0.050(2) Uani 1 1 d . . . . .
H7A H 1.0062 0.6868 -0.0264 0.075 Uiso 1 1 calc R U . . .
H7B H 1.0433 0.8191 0.0362 0.075 Uiso 1 1 calc R U . . .
H7C H 0.9560 0.8413 -0.0558 0.075 Uiso 1 1 calc R U . . .
O1 O 0.7973(6) 1.0096(8) -0.0981(4) 0.0518(16) Uani 1 1 d . . . . .
O2 O 0.5727(6) 0.7569(8) 0.0775(5) 0.0585(19) Uani 1 1 d . . . . .
N1 N 0.7671(6) 0.5710(8) -0.0622(5) 0.0395(16) Uani 1 1 d . . . . .
C1 C 0.7408(10) 0.4866(12) -0.1188(7) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.6490(9) 0.4666(12) 0.0907(7) 0.059(3) Uani 1 1 d . . . . .
H4A H 0.5915 0.4431 0.1214 0.089 Uiso 1 1 calc R U . . .
H4B H 0.7205 0.4036 0.1165 0.089 Uiso 1 1 calc R U . . .
H4C H 0.6132 0.4442 0.0260 0.089 Uiso 1 1 calc R U . . .
C6 C 0.6894(9) 1.0766(11) 0.0224(7) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.7610 1.1256 0.0637 0.076 Uiso 1 1 calc R U . . .
H6B H 0.6434 1.0310 0.0574 0.076 Uiso 1 1 calc R U . . .
H6C H 0.6407 1.1536 -0.0192 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7455(10) 0.6689(15) 0.2291(6) 0.063(3) Uani 1 1 d . . . . .
H3A H 0.7668 0.7739 0.2508 0.094 Uiso 1 1 calc R U . . .
H3B H 0.8162 0.6033 0.2506 0.094 Uiso 1 1 calc R U . . .
H3C H 0.6839 0.6300 0.2522 0.094 Uiso 1 1 calc R U . . .
C5 C 0.5870(8) 0.8761(12) -0.1198(7) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.5443 0.9690 -0.1479 0.082 Uiso 1 1 calc R U . . .
H5B H 0.5416 0.8229 -0.0869 0.082 Uiso 1 1 calc R U . . .
H5C H 0.5965 0.8083 -0.1668 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7068(13) 0.3704(14) -0.1953(7) 0.077(4) Uani 1 1 d . . . . .
H2A H 0.7111 0.4187 -0.2506 0.115 Uiso 1 1 calc R U . . .
H2B H 0.6255 0.3342 -0.2056 0.115 Uiso 1 1 calc R U . . .
H2C H 0.7620 0.2834 -0.1792 0.115 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 N1 2.055(7) . ?
Ru1 N2 2.158(8) . ?
Ru1 S2 2.241(2) . ?
Ru1 S1 2.264(2) . ?
Ru1 Cl1 2.412(2) . ?
Ru1 Cl2 2.439(2) . ?
S2 O1 1.497(6) . ?
S2 C5 1.775(9) . ?
S2 C6 1.782(9) . ?
S1 O2 1.488(7) . ?
S1 C3 1.783(9) . ?
S1 C4 1.780(11) . ?
N1 C1 1.093(12) . ?
C1 C2 1.487(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 88.3(3) . . ?
N1 Ru1 S2 92.4(2) . . ?
N2 Ru1 S2 88.3(2) . . ?
N1 Ru1 S1 92.4(2) . . ?
N2 Ru1 S1 176.3(2) . . ?
S2 Ru1 S1 95.33(8) . . ?
N1 Ru1 Cl1 173.87(19) . . ?
N2 Ru1 Cl1 86.3(2) . . ?
S2 Ru1 Cl1 90.49(8) . . ?
S1 Ru1 Cl1 92.68(8) . . ?
N1 Ru1 Cl2 87.5(2) . . ?
N2 Ru1 Cl2 87.7(2) . . ?
S2 Ru1 Cl2 175.94(8) . . ?
S1 Ru1 Cl2 88.73(8) . . ?
Cl1 Ru1 Cl2 89.23(9) . . ?
O1 S2 C5 106.3(4) . . ?
O1 S2 C6 106.0(4) . . ?
C5 S2 C6 99.7(5) . . ?
O1 S2 Ru1 115.0(3) . . ?
C5 S2 Ru1 114.1(3) . . ?
C6 S2 Ru1 114.2(3) . . ?
O2 S1 C3 106.7(5) . . ?
O2 S1 C4 106.3(5) . . ?
C3 S1 C4 97.5(5) . . ?
O2 S1 Ru1 120.0(3) . . ?
C3 S1 Ru1 112.4(4) . . ?
C4 S1 Ru1 111.4(4) . . ?
C1 N1 Ru1 174.0(8) . . ?
N1 C1 C2 179.1(12) . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.178

_shelxl_version_number           2013-4

