# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_alberto2
_database_code_depnum_ccdc_archive 'CCDC 1423200'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H21 Cl2 N3 O5 Ru S3'
_chemical_formula_sum            'C9 H21 Cl2 N3 O5 Ru S3'
_chemical_formula_weight         519.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.396(7)
_cell_length_b                   15.783(13)
_cell_length_c                   14.403(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.773(13)
_cell_angle_gamma                90
_cell_volume                     1837(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5272
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.64

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.509
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.801525
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER  2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26979
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.796
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4651
_reflns_number_gt                4322
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0316P)²+0.6882P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4651
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ru1 Ru 0.16801(2) 0.18528(2) 0.36642(2) 0.02466(5) Uani 1 1 d . . . . .
S1 S -0.08325(5) 0.23171(3) 0.28360(3) 0.03406(10) Uani 1 1 d . . . . .
N1 N 0.22338(18) 0.30912(9) 0.42294(11) 0.0281(3) Uani 1 1 d . . . . .
O1 O 0.1096(2) 0.47970(10) 0.60911(11) 0.0479(4) Uani 1 1 d . . . . .
C1 C 0.3263(2) 0.43810(12) 0.43577(13) 0.0354(4) Uani 1 1 d . . . . .
H1A H 0.3831 0.4862 0.4253 0.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.44305(6) 0.14946(4) 0.45984(4) 0.04983(13) Uani 1 1 d . . . . .
S2 S 0.10464(6) 0.04846(3) 0.32359(3) 0.03596(11) Uani 1 1 d . . . . .
N2 N 0.31593(19) 0.36529(10) 0.39058(11) 0.0339(3) Uani 1 1 d . . . . .
H2A H 0.3628 0.3548 0.3456 0.041 Uiso 1 1 calc R U . . .
O2 O 0.2806(2) 0.55994(10) 0.56411(15) 0.0627(5) Uani 1 1 d . . . . .
C2 C 0.2369(2) 0.42889(11) 0.50114(12) 0.0298(3) Uani 1 1 d . . . . .
Cl2 Cl 0.07563(7) 0.15660(3) 0.50646(3) 0.04538(12) Uani 1 1 d . . . . .
S3 S 0.27910(6) 0.20527(3) 0.24047(3) 0.03401(10) Uani 1 1 d . . . . .
O3 O -0.1753(2) 0.17955(10) 0.20324(11) 0.0485(4) Uani 1 1 d . . . . .
N3 N 0.2078(2) 0.49347(10) 0.56245(12) 0.0374(3) Uani 1 1 d . . . . .
C3 C 0.1755(2) 0.34770(11) 0.49198(12) 0.0298(3) Uani 1 1 d . . . . .
H3A H 0.1109 0.3239 0.5284 0.036 Uiso 1 1 calc R U . . .
O4 O 0.1126(2) 0.02166(10) 0.22743(11) 0.0564(4) Uani 1 1 d . . . . .
C4 C -0.2191(3) 0.25258(18) 0.3561(2) 0.0573(6) Uani 1 1 d . . . . .
H4A H -0.3215 0.2749 0.3165 0.086 Uiso 1 1 calc R U . . .
H4B H -0.1692 0.2931 0.4050 0.086 Uiso 1 1 calc R U . . .
H4C H -0.2403 0.2010 0.3860 0.086 Uiso 1 1 calc R U . . .
O5 O 0.3633(2) 0.28775(10) 0.23950(11) 0.0476(4) Uani 1 1 d . . . . .
C5 C -0.0745(3) 0.33621(15) 0.23809(19) 0.0543(6) Uani 1 1 d . . . . .
H5A H -0.1772 0.3490 0.1914 0.081 Uiso 1 1 calc R U . . .
H5B H 0.0145 0.3397 0.2081 0.081 Uiso 1 1 calc R U . . .
H5C H -0.0559 0.3761 0.2902 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2297(3) -0.02272(14) 0.40697(19) 0.0575(6) Uani 1 1 d . . . . .
H6A H 0.1885 -0.0793 0.3927 0.086 Uiso 1 1 calc R U . . .
H6B H 0.2270 -0.0078 0.4711 0.086 Uiso 1 1 calc R U . . .
H6C H 0.3415 -0.0197 0.4024 0.086 Uiso 1 1 calc R U . . .
C7 C -0.0934(3) 0.01723(15) 0.33240(17) 0.0516(5) Uani 1 1 d . . . . .
H7A H -0.1074 -0.0426 0.3208 0.077 Uiso 1 1 calc R U . . .
H7B H -0.1772 0.0474 0.2853 0.077 Uiso 1 1 calc R U . . .
H7C H -0.1031 0.0300 0.3958 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4279(3) 0.12802(16) 0.2330(2) 0.0555(6) Uani 1 1 d . . . . .
H8A H 0.4835 0.1453 0.1861 0.083 Uiso 1 1 calc R U . . .
H8B H 0.3737 0.0747 0.2141 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5071 0.1221 0.2948 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1438(3) 0.19364(16) 0.12335(15) 0.0517(6) Uani 1 1 d . . . . .
H9A H 0.2070 0.1924 0.0769 0.078 Uiso 1 1 calc R U . . .
H9B H 0.0682 0.2405 0.1097 0.078 Uiso 1 1 calc R U . . .
H9C H 0.0829 0.1417 0.1199 0.078 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 2.120(2) . ?
Ru1 S1 2.2455(15) . ?
Ru1 S2 2.2690(17) . ?
Ru1 S3 2.2760(15) . ?
Ru1 Cl2 2.3928(16) . ?
Ru1 Cl1 2.4028(17) . ?
S1 O3 1.4589(17) . ?
S1 C4 1.774(2) . ?
S1 C5 1.784(3) . ?
N1 C3 1.319(2) . ?
N1 N2 1.343(2) . ?
O1 N3 1.216(2) . ?
C1 N2 1.312(3) . ?
C1 C2 1.362(3) . ?
C1 H1A 0.9300 . ?
S2 O4 1.4669(19) . ?
S2 C6 1.767(2) . ?
S2 C7 1.772(3) . ?
N2 H2A 0.8600 . ?
O2 N3 1.212(2) . ?
C2 C3 1.374(3) . ?
C2 N3 1.413(2) . ?
S3 O5 1.4832(18) . ?
S3 C9 1.769(3) . ?
S3 C8 1.770(2) . ?
C3 H3A 0.9300 . ?
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 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 88.82(5) . . ?
N1 Ru1 S2 173.07(4) . . ?
S1 Ru1 S2 92.82(4) . . ?
N1 Ru1 S3 94.80(5) . . ?
S1 Ru1 S3 93.48(6) . . ?
S2 Ru1 S3 91.83(3) . . ?
N1 Ru1 Cl2 86.46(5) . . ?
S1 Ru1 Cl2 92.09(5) . . ?
S2 Ru1 Cl2 86.76(3) . . ?
S3 Ru1 Cl2 174.31(2) . . ?
N1 Ru1 Cl1 85.69(5) . . ?
S1 Ru1 Cl1 174.487(19) . . ?
S2 Ru1 Cl1 92.69(3) . . ?
S3 Ru1 Cl1 86.52(6) . . ?
Cl2 Ru1 Cl1 88.05(6) . . ?
O3 S1 C4 106.55(12) . . ?
O3 S1 C5 107.22(12) . . ?
C4 S1 C5 98.17(14) . . ?
O3 S1 Ru1 117.13(8) . . ?
C4 S1 Ru1 114.17(11) . . ?
C5 S1 Ru1 111.73(9) . . ?
C3 N1 N2 106.30(15) . . ?
C3 N1 Ru1 129.45(12) . . ?
N2 N1 Ru1 124.23(12) . . ?
N2 C1 C2 105.94(16) . . ?
N2 C1 H1A 127.0 . . ?
C2 C1 H1A 127.0 . . ?
O4 S2 C6 106.70(13) . . ?
O4 S2 C7 105.77(11) . . ?
C6 S2 C7 99.82(13) . . ?
O4 S2 Ru1 117.62(7) . . ?
C6 S2 Ru1 111.61(10) . . ?
C7 S2 Ru1 113.61(8) . . ?
C1 N2 N1 111.88(15) . . ?
C1 N2 H2A 124.1 . . ?
N1 N2 H2A 124.1 . . ?
C1 C2 C3 107.22(16) . . ?
C1 C2 N3 125.22(17) . . ?
C3 C2 N3 127.48(17) . . ?
O5 S3 C9 105.44(11) . . ?
O5 S3 C8 104.96(12) . . ?
C9 S3 C8 98.72(13) . . ?
O5 S3 Ru1 115.39(6) . . ?
C9 S3 Ru1 116.73(11) . . ?
C8 S3 Ru1 113.69(10) . . ?
O2 N3 O1 123.94(18) . . ?
O2 N3 C2 117.69(18) . . ?
O1 N3 C2 118.36(17) . . ?
N1 C3 C2 108.64(15) . . ?
N1 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S2 C7 H7A 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S3 C8 H8A 109.5 . . ?
S3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C2 C1 N2 N1 0.3(2) . . . . ?
C3 N1 N2 C1 -0.8(2) . . . . ?
Ru1 N1 N2 C1 177.82(13) . . . . ?
N2 C1 C2 C3 0.3(2) . . . . ?
N2 C1 C2 N3 -176.69(17) . . . . ?
C1 C2 N3 O2 -7.6(3) . . . . ?
C3 C2 N3 O2 176.03(19) . . . . ?
C1 C2 N3 O1 171.30(19) . . . . ?
C3 C2 N3 O1 -5.1(3) . . . . ?
N2 N1 C3 C2 1.0(2) . . . . ?
Ru1 N1 C3 C2 -177.56(12) . . . . ?
C1 C2 C3 N1 -0.8(2) . . . . ?
N3 C2 C3 N1 176.08(17) . . . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_complex4bgrocs
_database_code_depnum_ccdc_archive 'CCDC 1423201'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H23 Br Cl2 N2 O3 Ru S3, O H2'
_chemical_formula_sum            'C13 H25 Br Cl2 N2 O4 Ru S3'
_chemical_formula_weight         621.41

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
Br Br -0.2901 2.4595 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.493(6)
_cell_length_b                   13.943(7)
_cell_length_c                   16.522(6)
_cell_angle_alpha                90
_cell_angle_beta                 130.27(2)
_cell_angle_gamma                90
_cell_volume                     2195.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4395
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.824626
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33944
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5402
_reflns_number_gt                4341
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
  The hydrogen atoms associated with the solvent waters could
 not be located and so are omitted from the final refinement and structure
 factor calculations. They are, however, included in the reported chemical
 formula and derived values (e.g. formula weight, F(000), etc).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+2.9706P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5402
_refine_ls_number_parameters     235
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.044
_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 0.79518(3) 0.17111(2) 0.70012(2) 0.03145(9) Uani 1 1 d . . . . .
Br1 Br 0.66884(6) -0.40099(4) 0.77703(5) 0.07351(18) Uani 1 1 d . . . . .
S1 S 1.02961(10) 0.15983(7) 0.83977(7) 0.0420(2) Uani 1 1 d . U . . .
C1 C 0.7311(4) -0.1165(3) 0.7556(3) 0.0392(8) Uani 1 1 d . . . . .
N1 N 0.7510(3) 0.0407(2) 0.7418(2) 0.0381(7) Uani 1 1 d . . . . .
O1 O 1.1221(3) 0.1292(3) 0.8204(3) 0.0736(10) Uani 1 1 d . U . . .
Cl1 Cl 0.77391(12) 0.24767(8) 0.82069(9) 0.0537(3) Uani 1 1 d . . . . .
N2 N 0.7893(3) -0.0488(2) 0.7365(3) 0.0423(7) Uani 1 1 d . . . . .
H2B H 0.8436 -0.0607 0.7227 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7390(4) -0.2168(3) 0.7550(3) 0.0463(9) Uani 1 1 d . . . . .
H2A H 0.7907 -0.2484 0.7407 0.056 Uiso 1 1 calc R U . . .
S2 S 0.82017(10) 0.31495(7) 0.64810(8) 0.0422(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54318(10) 0.18330(8) 0.56188(8) 0.0504(2) Uani 1 1 d . . . . .
O2 O 0.9583(3) 0.3358(2) 0.6791(3) 0.0566(8) Uani 1 1 d . . . . .
S3 S 0.82225(10) 0.08252(7) 0.59766(8) 0.0423(2) Uani 1 1 d . U . . .
C3 C 0.6657(4) -0.2643(3) 0.7769(3) 0.0465(9) Uani 1 1 d . . . . .
O3 O 0.8888(5) -0.0080(3) 0.6384(4) 0.0873(12) Uani 1 1 d . U . . .
C4 C 0.5867(4) -0.2200(3) 0.7988(3) 0.0483(10) Uani 1 1 d . . . . .
H4A H 0.5393 -0.2570 0.8136 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5791(4) -0.1219(3) 0.7983(3) 0.0466(9) Uani 1 1 d . . . . .
H5A H 0.5265 -0.0915 0.8125 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6529(4) -0.0682(3) 0.7758(3) 0.0366(8) Uani 1 1 d . . . . .
C7 C 0.6697(4) 0.0301(3) 0.7655(3) 0.0417(8) Uani 1 1 d . . . . .
H7A H 0.6289 0.0802 0.7742 0.050 Uiso 1 1 calc R U . . .
C8 C 1.1052(5) 0.2667(3) 0.9179(4) 0.0603(12) Uani 1 1 d . . . . .
H8A H 1.2036 0.2568 0.9752 0.090 Uiso 1 1 calc R U . . .
H8B H 1.0601 0.2820 0.9462 0.090 Uiso 1 1 calc R U . . .
H8C H 1.0926 0.3187 0.8743 0.090 Uiso 1 1 calc R U . . .
C9 C 1.0604(5) 0.0797(4) 0.9367(4) 0.0722(15) Uani 1 1 d . . . . .
H9A H 1.1593 0.0755 0.9952 0.108 Uiso 1 1 calc R U . . .
H9B H 1.0246 0.0174 0.9057 0.108 Uiso 1 1 calc R U . . .
H9C H 1.0137 0.1031 0.9615 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6942(6) 0.3362(4) 0.5084(4) 0.0686(14) Uani 1 1 d . . . . .
H10A H 0.7112 0.3978 0.4926 0.103 Uiso 1 1 calc R U . . .
H10B H 0.6015 0.3350 0.4858 0.103 Uiso 1 1 calc R U . . .
H10C H 0.7021 0.2872 0.4717 0.103 Uiso 1 1 calc R U . . .
C11 C 0.7787(6) 0.4137(3) 0.6915(4) 0.0647(13) Uani 1 1 d . . . . .
H11A H 0.7906 0.4724 0.6678 0.097 Uiso 1 1 calc R U . . .
H11B H 0.8400 0.4136 0.7676 0.097 Uiso 1 1 calc R U . . .
H11C H 0.6832 0.4084 0.6626 0.097 Uiso 1 1 calc R U . . .
C12 C 0.9232(6) 0.1340(4) 0.5672(4) 0.0669(13) Uani 1 1 d . . . . .
H12A H 0.9266 0.0903 0.5240 0.100 Uiso 1 1 calc R U . . .
H12B H 1.0167 0.1464 0.6318 0.100 Uiso 1 1 calc R U . . .
H12C H 0.8806 0.1931 0.5294 0.100 Uiso 1 1 calc R U . . .
C13 C 0.6610(6) 0.0573(5) 0.4691(4) 0.090(2) Uani 1 1 d . . . . .
H13A H 0.6789 0.0204 0.4299 0.136 Uiso 1 1 calc R U . . .
H13B H 0.6158 0.1164 0.4325 0.136 Uiso 1 1 calc R U . . .
H13C H 0.6011 0.0215 0.4755 0.136 Uiso 1 1 calc R U . . .
O1W O 0.4156(7) 0.4030(6) 0.4991(6) 0.177(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.140(3) . ?
Ru1 S1 2.2782(15) . ?
Ru1 S2 2.2816(14) . ?
Ru1 S3 2.2904(11) . ?
Ru1 Cl2 2.4210(16) . ?
Ru1 Cl1 2.4213(12) . ?
Br1 C3 1.906(5) . ?
S1 O1 1.448(4) . ?
S1 C9 1.779(5) . ?
S1 C8 1.790(4) . ?
C1 N2 1.347(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.402(6) . ?
N1 C7 1.311(5) . ?
N1 N2 1.359(4) . ?
N2 H2B 0.8600 . ?
C2 C3 1.355(5) . ?
C2 H2A 0.9300 . ?
S2 O2 1.478(3) . ?
S2 C11 1.777(5) . ?
S2 C10 1.788(5) . ?
S3 O3 1.419(4) . ?
S3 C13 1.778(5) . ?
S3 C12 1.783(5) . ?
C3 C4 1.395(6) . ?
C4 C5 1.371(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.414(6) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 92.62(9) . . ?
N1 Ru1 S2 174.28(8) . . ?
S1 Ru1 S2 92.45(4) . . ?
N1 Ru1 S3 88.37(9) . . ?
S1 Ru1 S3 90.23(5) . . ?
S2 Ru1 S3 94.25(5) . . ?
N1 Ru1 Cl2 85.09(9) . . ?
S1 Ru1 Cl2 175.43(4) . . ?
S2 Ru1 Cl2 89.66(4) . . ?
S3 Ru1 Cl2 93.66(5) . . ?
N1 Ru1 Cl1 85.50(9) . . ?
S1 Ru1 Cl1 87.14(5) . . ?
S2 Ru1 Cl1 92.11(5) . . ?
S3 Ru1 Cl1 173.21(4) . . ?
Cl2 Ru1 Cl1 88.73(5) . . ?
O1 S1 C9 105.9(3) . . ?
O1 S1 C8 106.3(2) . . ?
C9 S1 C8 99.6(3) . . ?
O1 S1 Ru1 118.91(16) . . ?
C9 S1 Ru1 110.07(17) . . ?
C8 S1 Ru1 114.00(16) . . ?
N2 C1 C6 106.6(3) . . ?
N2 C1 C2 130.3(4) . . ?
C6 C1 C2 123.1(3) . . ?
C7 N1 N2 106.8(3) . . ?
C7 N1 Ru1 127.0(3) . . ?
N2 N1 Ru1 125.8(2) . . ?
C1 N2 N1 111.3(3) . . ?
C1 N2 H2B 124.4 . . ?
N1 N2 H2B 124.4 . . ?
C3 C2 C1 115.1(4) . . ?
C3 C2 H2A 122.4 . . ?
C1 C2 H2A 122.4 . . ?
O2 S2 C11 106.8(2) . . ?
O2 S2 C10 105.7(2) . . ?
C11 S2 C10 98.6(3) . . ?
O2 S2 Ru1 117.12(13) . . ?
C11 S2 Ru1 112.47(17) . . ?
C10 S2 Ru1 114.28(18) . . ?
O3 S3 C13 104.8(3) . . ?
O3 S3 C12 100.8(3) . . ?
C13 S3 C12 101.8(3) . . ?
O3 S3 Ru1 116.77(17) . . ?
C13 S3 Ru1 113.25(19) . . ?
C12 S3 Ru1 117.43(18) . . ?
C2 C3 C4 124.4(4) . . ?
C2 C3 Br1 118.2(3) . . ?
C4 C3 Br1 117.4(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 104.9(3) . . ?
C5 C6 C7 136.1(4) . . ?
N1 C7 C6 110.5(3) . . ?
N1 C7 H7A 124.8 . . ?
C6 C7 H7A 124.8 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S3 C12 H12A 109.5 . . ?
S3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C13 H13A 109.5 . . ?
S3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C6 C1 N2 N1 -0.9(4) . . . . ?
C2 C1 N2 N1 177.9(4) . . . . ?
C7 N1 N2 C1 0.7(4) . . . . ?
Ru1 N1 N2 C1 -172.4(2) . . . . ?
N2 C1 C2 C3 -179.3(4) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 Br1 179.6(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
Br1 C3 C4 C5 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
N2 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
N2 C1 C6 C7 0.7(4) . . . . ?
C2 C1 C6 C7 -178.2(4) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
N2 N1 C7 C6 -0.2(4) . . . . ?
Ru1 N1 C7 C6 172.8(2) . . . . ?
C1 C6 C7 N1 -0.3(4) . . . . ?
C5 C6 C7 N1 -179.1(4) . . . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_complex5b_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1423202'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         "'C10 H21 Cl2 F3 N2 O3 Ru S3, H2 O"
_chemical_formula_sum            'C10 H23 Cl2 F3 N2 O4 Ru S3'
_chemical_formula_weight         560.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   8.739(3)
_cell_length_b                   23.299(7)
_cell_length_c                   10.690(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.393(6)
_cell_angle_gamma                90
_cell_volume                     2172.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5180
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.890013
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20988
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.748
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5340
_reflns_number_gt                4732
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
  N-H hydrogen atom was placed from the electronic difference
 fourier map and refined freely.
 A considerable amount of electron density attibutable to partially 
 disordered H2O solvent molecule was removed with the SQUEEZE
 option of PLATON (Spek, A. L. (2009) Acta Cryst. D65, 148-155.
 PLATON, A Multipurpose Crystallographic Tool, Utrecht University,
 Utrecht, THe Netherlands.)
 Those solvent molecules are, however, included in the reported
 chemical formula and derived values
 (e.g. formula weight, F(000), etc).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.7118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5340
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.28877(2) 0.33506(2) 0.02759(2) 0.02591(6) Uani 1 1 d . . . . .
S2 S 0.21171(6) 0.31663(2) 0.22510(5) 0.03260(12) Uani 1 1 d . . . . .
Cl1 Cl 0.09467(8) 0.26810(3) -0.04433(6) 0.04825(15) Uani 1 1 d . . . . .
N1 N 0.3466(2) 0.34240(8) -0.16363(16) 0.0341(4) Uani 1 1 d . . . . .
O2 O 0.2846(2) 0.34973(8) 0.33009(15) 0.0502(4) Uani 1 1 d . . . . .
C1 C 0.4698(3) 0.37189(10) -0.3263(2) 0.0414(5) Uani 1 1 d . . . . .
S1 S 0.48551(6) 0.39166(2) 0.10431(5) 0.03347(12) Uani 1 1 d . . . . .
Cl2 Cl 0.46738(7) 0.25571(3) 0.03913(6) 0.04602(15) Uani 1 1 d . . . . .
N2 N 0.4653(2) 0.37304(9) -0.20108(17) 0.0362(4) Uani 1 1 d . . . . .
H2 H 0.522(3) 0.3903(11) -0.149(2) 0.043(7) Uiso 1 1 d . . . . .
C2 C 0.3509(3) 0.33911(11) -0.3723(2) 0.0508(7) Uani 1 1 d . . . . .
H2A H 0.3250 0.3305 -0.4558 0.061 Uiso 1 1 calc R U . . .
S3 S 0.12836(6) 0.41062(2) -0.00204(5) 0.03583(13) Uani 1 1 d . . . . .
O1 O 0.5837(2) 0.41779(8) 0.00880(15) 0.0505(5) Uani 1 1 d . . . . .
C3 C 0.2762(3) 0.32110(11) -0.2678(2) 0.0446(6) Uani 1 1 d . . . . .
H3A H 0.1900 0.2977 -0.2701 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5886(4) 0.40367(12) -0.3903(2) 0.0543(7) Uani 1 1 d . . . . .
C7 C 0.2332(3) 0.24306(11) 0.2638(2) 0.0484(6) Uani 1 1 d . . . . .
H7A H 0.1836 0.2353 0.3397 0.073 Uiso 1 1 calc R U . . .
H7B H 0.3402 0.2340 0.2754 0.073 Uiso 1 1 calc R U . . .
H7C H 0.1874 0.2201 0.1971 0.073 Uiso 1 1 calc R U . . .
O3 O 0.0880(2) 0.44386(8) 0.10900(16) 0.0522(5) Uani 1 1 d . . . . .
C8 C 0.0098(3) 0.32337(14) 0.2367(3) 0.0545(7) Uani 1 1 d . . . . .
H8A H -0.0174 0.3102 0.3175 0.082 Uiso 1 1 calc R U . . .
H8B H -0.0425 0.3006 0.1726 0.082 Uiso 1 1 calc R U . . .
H8C H -0.0194 0.3629 0.2261 0.082 Uiso 1 1 calc R U . . .
C5 C 0.6152(3) 0.35599(13) 0.2125(3) 0.0540(7) Uani 1 1 d . . . . .
H5A H 0.6930 0.3824 0.2431 0.081 Uiso 1 1 calc R U . . .
H5B H 0.6621 0.3245 0.1715 0.081 Uiso 1 1 calc R U . . .
H5C H 0.5605 0.3418 0.2815 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4353(3) 0.45047(11) 0.2001(2) 0.0492(6) Uani 1 1 d . . . . .
H6A H 0.5268 0.4687 0.2346 0.074 Uiso 1 1 calc R U . . .
H6B H 0.3763 0.4368 0.2669 0.074 Uiso 1 1 calc R U . . .
H6C H 0.3757 0.4777 0.1504 0.074 Uiso 1 1 calc R U . . .
C9 C -0.0475(3) 0.39484(14) -0.0875(3) 0.0604(8) Uani 1 1 d . . . . .
H9A H -0.1046 0.4296 -0.1020 0.091 Uiso 1 1 calc R U . . .
H9B H -0.1062 0.3686 -0.0403 0.091 Uiso 1 1 calc R U . . .
H9C H -0.0266 0.3777 -0.1664 0.091 Uiso 1 1 calc R U . . .
C10 C 0.2007(3) 0.46161(11) -0.1088(3) 0.0542(7) Uani 1 1 d . . . . .
H10A H 0.1309 0.4933 -0.1184 0.081 Uiso 1 1 calc R U . . .
H10B H 0.2110 0.4436 -0.1887 0.081 Uiso 1 1 calc R U . . .
H10C H 0.2990 0.4752 -0.0767 0.081 Uiso 1 1 calc R U . . .
F1 F 0.5335(10) 0.4421(5) -0.4665(11) 0.135(4) Uani 0.603(14) 1 d . . P A 1
F2 F 0.6791(11) 0.4325(4) -0.3146(6) 0.092(3) Uani 0.603(14) 1 d . . P A 1
F3 F 0.6723(15) 0.3718(4) -0.4558(13) 0.133(5) Uani 0.603(14) 1 d . . P A 1
F1' F 0.554(2) 0.4564(4) -0.404(2) 0.156(9) Uani 0.397(14) 1 d . . P A 2
F2' F 0.7193(15) 0.4019(12) -0.3278(16) 0.152(8) Uani 0.397(14) 1 d . . P A 2
F3' F 0.606(2) 0.3867(7) -0.4966(8) 0.106(6) Uani 0.397(14) 1 d . . P A 2


_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 2.1413(19) . ?
Ru1 S3 2.2610(8) . ?
Ru1 S1 2.2805(7) . ?
Ru1 S2 2.2945(8) . ?
Ru1 Cl1 2.3974(8) . ?
Ru1 Cl2 2.4180(8) . ?
S2 O2 1.4749(17) . ?
S2 C7 1.771(3) . ?
S2 C8 1.783(3) . ?
N1 C3 1.335(3) . ?
N1 N2 1.340(3) . ?
C1 N2 1.342(3) . ?
C1 C2 1.358(4) . ?
C1 C4 1.476(4) . ?
S1 O1 1.5010(17) . ?
S1 C5 1.777(3) . ?
S1 C6 1.781(2) . ?
N2 H2 0.83(3) . ?
C2 C3 1.391(4) . ?
C2 H2A 0.9300 . ?
S3 O3 1.4775(18) . ?
S3 C9 1.779(3) . ?
S3 C10 1.789(3) . ?
C3 H3A 0.9300 . ?
C4 F3' 1.221(8) . ?
C4 F1' 1.271(10) . ?
C4 F3 1.279(7) . ?
C4 F1 1.284(6) . ?
C4 F2 1.287(7) . ?
C4 F2' 1.289(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S3 89.05(5) . . ?
N1 Ru1 S1 94.69(5) . . ?
S3 Ru1 S1 92.76(3) . . ?
N1 Ru1 S2 172.80(5) . . ?
S3 Ru1 S2 93.51(2) . . ?
S1 Ru1 S2 91.91(2) . . ?
N1 Ru1 Cl1 87.03(5) . . ?
S3 Ru1 Cl1 92.33(3) . . ?
S1 Ru1 Cl1 174.65(2) . . ?
S2 Ru1 Cl1 86.14(3) . . ?
N1 Ru1 Cl2 85.51(5) . . ?
S3 Ru1 Cl2 174.55(2) . . ?
S1 Ru1 Cl2 87.32(3) . . ?
S2 Ru1 Cl2 91.93(2) . . ?
Cl1 Ru1 Cl2 87.78(3) . . ?
O2 S2 C7 107.06(12) . . ?
O2 S2 C8 106.59(13) . . ?
C7 S2 C8 99.25(14) . . ?
O2 S2 Ru1 117.74(8) . . ?
C7 S2 Ru1 111.29(9) . . ?
C8 S2 Ru1 113.14(9) . . ?
C3 N1 N2 105.97(19) . . ?
C3 N1 Ru1 130.05(17) . . ?
N2 N1 Ru1 123.94(13) . . ?
N2 C1 C2 107.8(2) . . ?
N2 C1 C4 121.0(2) . . ?
C2 C1 C4 131.2(2) . . ?
O1 S1 C5 105.33(13) . . ?
O1 S1 C6 104.43(12) . . ?
C5 S1 C6 98.90(14) . . ?
O1 S1 Ru1 116.04(7) . . ?
C5 S1 Ru1 113.69(10) . . ?
C6 S1 Ru1 116.46(9) . . ?
N1 N2 C1 110.9(2) . . ?
N1 N2 H2 120.4(18) . . ?
C1 N2 H2 128.7(18) . . ?
C1 C2 C3 105.3(2) . . ?
C1 C2 H2A 127.3 . . ?
C3 C2 H2A 127.3 . . ?
O3 S3 C9 106.30(13) . . ?
O3 S3 C10 105.95(13) . . ?
C9 S3 C10 97.86(15) . . ?
O3 S3 Ru1 118.11(7) . . ?
C9 S3 Ru1 114.87(11) . . ?
C10 S3 Ru1 111.53(9) . . ?
N1 C3 C2 110.0(2) . . ?
N1 C3 H3A 125.0 . . ?
C2 C3 H3A 125.0 . . ?
F3' C4 F1' 104.4(8) . . ?
F3 C4 F1 105.2(5) . . ?
F3 C4 F2 107.2(6) . . ?
F1 C4 F2 103.2(5) . . ?
F3' C4 F2' 108.5(9) . . ?
F1' C4 F2' 106.6(10) . . ?
F3' C4 C1 113.5(6) . . ?
F1' C4 C1 111.7(7) . . ?
F3 C4 C1 113.8(5) . . ?
F1 C4 C1 113.3(5) . . ?
F2 C4 C1 113.1(4) . . ?
F2' C4 C1 111.7(5) . . ?
S2 C7 H7A 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S2 C8 H8A 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C3 N1 N2 C1 0.7(3) . . . . ?
Ru1 N1 N2 C1 -177.33(15) . . . . ?
C2 C1 N2 N1 -0.5(3) . . . . ?
C4 C1 N2 N1 178.6(2) . . . . ?
N2 C1 C2 C3 0.1(3) . . . . ?
C4 C1 C2 C3 -178.9(3) . . . . ?
N2 N1 C3 C2 -0.6(3) . . . . ?
Ru1 N1 C3 C2 177.21(17) . . . . ?
C1 C2 C3 N1 0.4(3) . . . . ?
N2 C1 C4 F3' 160.8(11) . . . . ?
C2 C1 C4 F3' -20.4(12) . . . . ?
N2 C1 C4 F1' -81.6(14) . . . . ?
C2 C1 C4 F1' 97.3(14) . . . . ?
N2 C1 C4 F3 120.7(9) . . . . ?
C2 C1 C4 F3 -60.4(9) . . . . ?
N2 C1 C4 F1 -119.1(8) . . . . ?
C2 C1 C4 F1 59.8(9) . . . . ?
N2 C1 C4 F2 -2.0(7) . . . . ?
C2 C1 C4 F2 176.8(6) . . . . ?
N2 C1 C4 F2' 37.7(16) . . . . ?
C2 C1 C4 F2' -143.4(15) . . . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_pypzhrucl
_database_code_depnum_ccdc_archive 'CCDC 1423203'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H13 Cl3 N3 O Ru S, C H2 Cl2'
_chemical_formula_sum            'C11 H15 Cl5 N3 O Ru S'
_chemical_formula_weight         515.64

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.969(5)
_cell_length_b                   16.673(8)
_cell_length_c                   11.326(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.414(7)
_cell_angle_gamma                90
_cell_volume                     1870.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5361
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.14

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_max          0.25
_exptl_absorpt_coefficient_mu    1.665
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.522686
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10567
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4229
_reflns_number_gt                3494
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0596P)²+4.7010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4229
_refine_ls_number_parameters     225
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_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 0.73630(3) 0.09690(2) 0.26260(3) 0.01539(11) Uani 1 1 d . . . . .
C1 C 0.8549(4) 0.1051(2) 0.0208(4) 0.0231(8) Uani 1 1 d . . . . .
H1A H 0.8973 0.1532 0.0503 0.028 Uiso 1 1 calc R U . . .
S1 S 0.69504(10) 0.11723(5) 0.45285(8) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.7718(3) 0.06669(19) 0.0872(3) 0.0186(6) Uani 1 1 d . . . . .
O1 O 0.6071(3) 0.05616(18) 0.5009(3) 0.0313(7) Uani 1 1 d . . . . .
Cl1 Cl 0.53733(9) 0.16603(5) 0.19632(8) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.8808(4) 0.0765(3) -0.0901(4) 0.0273(9) Uani 1 1 d . . . . .
H2A H 0.9403 0.1046 -0.1354 0.033 Uiso 1 1 calc R U . . .
N2 N 0.5455(4) -0.0477(2) 0.2953(3) 0.0225(7) Uani 1 1 d . . . . .
H2 H 0.529(4) -0.036(3) 0.359(4) 0.014(11) Uiso 1 1 d . . . . .
N3 N 0.6266(3) -0.00436(18) 0.2332(3) 0.0174(6) Uani 1 1 d . . . . .
Cl2 Cl 0.92108(10) 0.01697(6) 0.32415(9) 0.0274(2) Uani 1 1 d . . . . .
C3 C 0.8190(4) 0.0069(3) -0.1330(4) 0.0276(9) Uani 1 1 d . . . . .
H3A H 0.8345 -0.0133 -0.2087 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7335(4) -0.0334(3) -0.0642(4) 0.0259(9) Uani 1 1 d . . . . .
H4A H 0.6903 -0.0817 -0.0921 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7125(4) -0.0022(2) 0.0456(3) 0.0208(8) Uani 1 1 d . . . . .
Cl3 Cl 0.86113(11) 0.21644(6) 0.26947(9) 0.0278(2) Uani 1 1 d . . . . .
C6 C 0.6285(4) -0.0402(2) 0.1277(3) 0.0194(8) Uani 1 1 d . . . . .
C7 C 0.5462(5) -0.1077(2) 0.1218(4) 0.0289(10) Uani 1 1 d . . . . .
H7A H 0.5286 -0.1441 0.0573 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4954(5) -0.1104(3) 0.2307(4) 0.0306(10) Uani 1 1 d . . . . .
H8A H 0.4355 -0.1498 0.2552 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6263(5) 0.2131(2) 0.4740(4) 0.0286(9) Uani 1 1 d . . . . .
H9A H 0.6101 0.2192 0.5573 0.043 Uiso 1 1 calc R U . . .
H9B H 0.5409 0.2188 0.4228 0.043 Uiso 1 1 calc R U . . .
H9C H 0.6898 0.2543 0.4537 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8442(5) 0.1239(3) 0.5517(4) 0.0360(11) Uani 1 1 d . . . . .
H10A H 0.8211 0.1326 0.6326 0.054 Uiso 1 1 calc R U . . .
H10B H 0.8990 0.1688 0.5285 0.054 Uiso 1 1 calc R U . . .
H10C H 0.8955 0.0739 0.5491 0.054 Uiso 1 1 calc R U . . .
C1T C 0.8286(11) -0.1501(7) 0.5333(12) 0.061(2) Uani 0.513(6) 1 d D . P A 1
H1TA H 0.8217 -0.0980 0.4913 0.073 Uiso 0.513(6) 1 calc R U P A 1
H1TB H 0.9210 -0.1543 0.5751 0.073 Uiso 0.513(6) 1 calc R U P A 1
Cl1T Cl 0.7135(4) -0.1509(3) 0.6390(4) 0.0762(16) Uani 0.513(6) 1 d D . P A 1
Cl2T Cl 0.8060(7) -0.2247(5) 0.4311(6) 0.123(3) Uani 0.513(6) 1 d D . P A 1
C1S C 0.7918(12) -0.1993(7) 0.6422(12) 0.061(2) Uani 0.487(6) 1 d D . P A 2
H1SA H 0.8772 -0.1883 0.6931 0.073 Uiso 0.487(6) 1 calc R U P A 2
H1SB H 0.7264 -0.2226 0.6922 0.073 Uiso 0.487(6) 1 calc R U P A 2
Cl1S Cl 0.7258(4) -0.1085(2) 0.5736(4) 0.0643(12) Uani 0.487(6) 1 d D . P A 2
Cl2S Cl 0.8208(6) -0.2664(4) 0.5272(12) 0.160(5) Uani 0.487(6) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.019(3) . ?
Ru1 N1 2.118(3) . ?
Ru1 S1 2.2639(14) . ?
Ru1 Cl2 2.3170(13) . ?
Ru1 Cl1 2.3438(13) . ?
Ru1 Cl3 2.3464(13) . ?
C1 N1 1.341(5) . ?
C1 C2 1.394(6) . ?
C1 H1A 0.9500 . ?
S1 O1 1.486(3) . ?
S1 C10 1.762(5) . ?
S1 C9 1.765(4) . ?
N1 C5 1.353(5) . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
N2 C8 1.340(5) . ?
N2 N3 1.341(4) . ?
N2 H2 0.78(4) . ?
N3 C6 1.339(5) . ?
C3 C4 1.391(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.463(5) . ?
C6 C7 1.391(5) . ?
C7 C8 1.385(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1T Cl2T 1.697(13) . ?
C1T Cl1T 1.748(11) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1S Cl2S 1.765(15) . ?
C1S Cl1S 1.793(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N1 77.91(12) . . ?
N3 Ru1 S1 97.44(9) . . ?
N1 Ru1 S1 174.81(9) . . ?
N3 Ru1 Cl2 88.07(10) . . ?
N1 Ru1 Cl2 86.27(9) . . ?
S1 Ru1 Cl2 91.30(4) . . ?
N3 Ru1 Cl1 86.28(10) . . ?
N1 Ru1 Cl1 92.33(9) . . ?
S1 Ru1 Cl1 89.66(4) . . ?
Cl2 Ru1 Cl1 174.34(4) . . ?
N3 Ru1 Cl3 172.46(9) . . ?
N1 Ru1 Cl3 95.14(9) . . ?
S1 Ru1 Cl3 89.62(4) . . ?
Cl2 Ru1 Cl3 94.46(5) . . ?
Cl1 Ru1 Cl3 91.12(5) . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
O1 S1 C10 107.5(2) . . ?
O1 S1 C9 108.5(2) . . ?
C10 S1 C9 99.8(2) . . ?
O1 S1 Ru1 115.04(12) . . ?
C10 S1 Ru1 112.60(17) . . ?
C9 S1 Ru1 112.29(15) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Ru1 126.2(3) . . ?
C5 N1 Ru1 114.6(2) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C8 N2 N3 110.1(3) . . ?
C8 N2 H2 126(3) . . ?
N3 N2 H2 124(3) . . ?
C6 N3 N2 107.3(3) . . ?
C6 N3 Ru1 117.3(2) . . ?
N2 N3 Ru1 135.4(3) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 124.3(4) . . ?
N3 C6 C7 109.7(3) . . ?
N3 C6 C5 116.2(3) . . ?
C7 C6 C5 134.2(4) . . ?
C8 C7 C6 104.8(4) . . ?
C8 C7 H7A 127.6 . . ?
C6 C7 H7A 127.6 . . ?
N2 C8 C7 108.1(4) . . ?
N2 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl2T C1T Cl1T 114.5(7) . . ?
Cl2T C1T H1TA 108.6 . . ?
Cl1T C1T H1TA 108.6 . . ?
Cl2T C1T H1TB 108.6 . . ?
Cl1T C1T H1TB 108.6 . . ?
H1TA C1T H1TB 107.6 . . ?
Cl2S C1S Cl1S 107.3(8) . . ?
Cl2S C1S H1SA 110.2 . . ?
Cl1S C1S H1SA 110.2 . . ?
Cl2S C1S H1SB 110.2 . . ?
Cl1S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?

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
C2 C1 N1 C5 0.6(6) . . . . ?
C2 C1 N1 Ru1 174.2(3) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
C8 N2 N3 C6 -0.3(5) . . . . ?
C8 N2 N3 Ru1 178.8(3) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C1 N1 C5 C4 -1.0(6) . . . . ?
Ru1 N1 C5 C4 -175.3(3) . . . . ?
C1 N1 C5 C6 177.7(4) . . . . ?
Ru1 N1 C5 C6 3.4(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 -178.0(4) . . . . ?
N2 N3 C6 C7 0.4(5) . . . . ?
Ru1 N3 C6 C7 -178.9(3) . . . . ?
N2 N3 C6 C5 -179.8(3) . . . . ?
Ru1 N3 C6 C5 1.0(5) . . . . ?
N1 C5 C6 N3 -2.9(5) . . . . ?
C4 C5 C6 N3 175.7(4) . . . . ?
N1 C5 C6 C7 176.9(5) . . . . ?
C4 C5 C6 C7 -4.4(8) . . . . ?
N3 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C8 179.8(5) . . . . ?
N3 N2 C8 C7 0.1(5) . . . . ?
C6 C7 C8 N2 0.2(6) . . . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_rucl2dmso3
_database_code_depnum_ccdc_archive 'CCDC 1423204'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H24 Cl2 N2 O3 Ru S3'
_chemical_formula_sum            'C10 H24 Cl2 N2 O3 Ru S3'
_chemical_formula_weight         488.46

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.8684(17)
_cell_length_b                   14.240(3)
_cell_length_c                   15.809(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.331(3)
_cell_angle_gamma                90
_cell_volume                     1950.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6405
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.906374
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 Bruker 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30077
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         28.251
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4791
_reflns_number_gt                4270
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 N-H Hydrogen refined freely
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+0.7397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4791
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.25600(2) 0.11614(2) 0.21682(2) 0.02851(6) Uani 1 1 d . . . . .
S1 S 0.00245(6) 0.15182(4) 0.20202(4) 0.04278(13) Uani 1 1 d . . . . .
Cl1 Cl 0.52563(6) 0.07020(4) 0.24512(4) 0.04527(13) Uani 1 1 d . . . . .
N1 N 0.2598(2) 0.05361(13) 0.34078(11) 0.0388(4) Uani 1 1 d . . . . .
O1 O -0.0548(2) 0.23873(15) 0.15665(16) 0.0748(6) Uani 1 1 d . . . . .
C1 C 0.3099(4) 0.0373(2) 0.48352(16) 0.0590(7) Uani 1 1 d . . . . .
H1A H 0.3357 0.0526 0.5420 0.071 Uiso 1 1 calc R U . . .
N2 N 0.3006(3) 0.09728(16) 0.41804(13) 0.0490(5) Uani 1 1 d . . . . .
H2 H 0.315(4) 0.151(2) 0.421(2) 0.067(10) Uiso 1 1 d . . . . .
S2 S 0.27488(6) 0.16335(4) 0.08031(3) 0.03547(11) Uani 1 1 d . . . . .
Cl2 Cl 0.18998(7) -0.03752(4) 0.15224(4) 0.04478(13) Uani 1 1 d . . . . .
O2 O 0.3338(3) 0.25863(13) 0.06965(11) 0.0614(5) Uani 1 1 d . . . . .
C2 C 0.2751(4) -0.0507(2) 0.45017(16) 0.0581(7) Uani 1 1 d . . . . .
S3 S 0.32649(7) 0.26185(4) 0.27219(3) 0.03855(12) Uani 1 1 d . . . . .
O3 O 0.3134(3) 0.27712(13) 0.36341(11) 0.0650(5) Uani 1 1 d . . . . .
C3 C 0.2447(3) -0.03699(17) 0.36086(15) 0.0491(6) Uani 1 1 d . . . . .
H3A H 0.2173 -0.0847 0.3203 0.059 Uiso 1 1 calc R U . . .
C4 C 0.2753(5) -0.1410(3) 0.4993(2) 0.0953(14) Uani 1 1 d . . . . .
H4A H 0.3004 -0.1283 0.5604 0.143 Uiso 1 1 calc R U . . .
H4B H 0.3505 -0.1830 0.4848 0.143 Uiso 1 1 calc R U . . .
H4C H 0.1749 -0.1693 0.4842 0.143 Uiso 1 1 calc R U . . .
C5 C -0.1283(3) 0.0635(2) 0.1524(2) 0.0719(9) Uani 1 1 d . . . . .
H5A H -0.2323 0.0845 0.1488 0.108 Uiso 1 1 calc R U . . .
H5B H -0.1107 0.0071 0.1863 0.108 Uiso 1 1 calc R U . . .
H5C H -0.1125 0.0511 0.0952 0.108 Uiso 1 1 calc R U . . .
C6 C -0.0506(4) 0.1568(3) 0.3047(2) 0.0897(12) Uani 1 1 d . . . . .
H6A H -0.1583 0.1719 0.2965 0.135 Uiso 1 1 calc R U . . .
H6B H 0.0094 0.2042 0.3399 0.135 Uiso 1 1 calc R U . . .
H6C H -0.0316 0.0970 0.3330 0.135 Uiso 1 1 calc R U . . .
C7 C 0.1002(3) 0.1519(2) 0.00148(15) 0.0572(7) Uani 1 1 d . . . . .
H7A H 0.1162 0.1727 -0.0537 0.086 Uiso 1 1 calc R U . . .
H7B H 0.0215 0.1895 0.0181 0.086 Uiso 1 1 calc R U . . .
H7C H 0.0686 0.0873 -0.0025 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3919(4) 0.0857(2) 0.03437(17) 0.0613(7) Uani 1 1 d . . . . .
H8A H 0.3974 0.1074 -0.0224 0.092 Uiso 1 1 calc R U . . .
H8B H 0.3478 0.0239 0.0303 0.092 Uiso 1 1 calc R U . . .
H8C H 0.4938 0.0839 0.0703 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2239(4) 0.35922(18) 0.21563(19) 0.0595(7) Uani 1 1 d . . . . .
H9A H 0.2625 0.4166 0.2441 0.089 Uiso 1 1 calc R U . . .
H9B H 0.1160 0.3532 0.2153 0.089 Uiso 1 1 calc R U . . .
H9C H 0.2383 0.3601 0.1571 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5171(3) 0.2951(2) 0.2670(2) 0.0654(8) Uani 1 1 d . . . . .
H10A H 0.5384 0.3567 0.2912 0.098 Uiso 1 1 calc R U . . .
H10B H 0.5269 0.2955 0.2077 0.098 Uiso 1 1 calc R U . . .
H10C H 0.5891 0.2510 0.2992 0.098 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 2.1461(18) . ?
Ru1 S1 2.2682(7) . ?
Ru1 S3 2.2866(6) . ?
Ru1 S2 2.3003(6) . ?
Ru1 Cl1 2.4267(7) . ?
Ru1 Cl2 2.4326(6) . ?
S1 O1 1.466(2) . ?
S1 C5 1.776(3) . ?
S1 C6 1.786(3) . ?
N1 C3 1.342(3) . ?
N1 N2 1.349(3) . ?
C1 N2 1.331(3) . ?
C1 C2 1.368(4) . ?
C1 H1A 0.9300 . ?
N2 H2 0.78(3) . ?
S2 O2 1.4765(18) . ?
S2 C8 1.774(2) . ?
S2 C7 1.776(3) . ?
C2 C3 1.393(3) . ?
C2 C4 1.502(4) . ?
S3 O3 1.4871(17) . ?
S3 C10 1.774(3) . ?
S3 C9 1.789(3) . ?
C3 H3A 0.9300 . ?
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 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 S1 90.52(5) . . ?
N1 Ru1 S3 94.43(5) . . ?
S1 Ru1 S3 91.16(2) . . ?
N1 Ru1 S2 171.03(5) . . ?
S1 Ru1 S2 96.14(2) . . ?
S3 Ru1 S2 91.44(2) . . ?
N1 Ru1 Cl1 84.09(5) . . ?
S1 Ru1 Cl1 174.59(2) . . ?
S3 Ru1 Cl1 89.77(2) . . ?
S2 Ru1 Cl1 89.17(2) . . ?
N1 Ru1 Cl2 88.02(5) . . ?
S1 Ru1 Cl2 90.79(2) . . ?
S3 Ru1 Cl2 176.86(2) . . ?
S2 Ru1 Cl2 85.89(2) . . ?
Cl1 Ru1 Cl2 88.53(2) . . ?
O1 S1 C5 104.87(15) . . ?
O1 S1 C6 106.28(17) . . ?
C5 S1 C6 98.96(17) . . ?
O1 S1 Ru1 118.16(9) . . ?
C5 S1 Ru1 115.23(11) . . ?
C6 S1 Ru1 111.30(11) . . ?
C3 N1 N2 104.47(19) . . ?
C3 N1 Ru1 129.19(15) . . ?
N2 N1 Ru1 125.74(15) . . ?
N2 C1 C2 108.4(2) . . ?
N2 C1 H1A 125.8 . . ?
C2 C1 H1A 125.8 . . ?
C1 N2 N1 111.6(2) . . ?
C1 N2 H2 127(2) . . ?
N1 N2 H2 121(2) . . ?
O2 S2 C8 105.89(14) . . ?
O2 S2 C7 106.33(13) . . ?
C8 S2 C7 98.87(14) . . ?
O2 S2 Ru1 118.30(7) . . ?
C8 S2 Ru1 111.59(9) . . ?
C7 S2 Ru1 113.84(9) . . ?
C1 C2 C3 104.0(2) . . ?
C1 C2 C4 127.5(3) . . ?
C3 C2 C4 128.5(3) . . ?
O3 S3 C10 106.17(14) . . ?
O3 S3 C9 103.58(13) . . ?
C10 S3 C9 99.08(15) . . ?
O3 S3 Ru1 115.62(8) . . ?
C10 S3 Ru1 114.17(10) . . ?
C9 S3 Ru1 116.33(10) . . ?
N1 C3 C2 111.5(2) . . ?
N1 C3 H3A 124.2 . . ?
C2 C3 H3A 124.2 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S2 C7 H7A 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S2 C8 H8A 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 C9 H9A 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S3 C10 H10A 109.5 . . ?
S3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
C2 C1 N2 N1 0.3(3) . . . . ?
C3 N1 N2 C1 -0.3(3) . . . . ?
Ru1 N1 N2 C1 -172.19(19) . . . . ?
N2 C1 C2 C3 -0.2(3) . . . . ?
N2 C1 C2 C4 178.0(4) . . . . ?
N2 N1 C3 C2 0.2(3) . . . . ?
Ru1 N1 C3 C2 171.68(18) . . . . ?
C1 C2 C3 N1 0.0(3) . . . . ?
C4 C2 C3 N1 -178.2(3) . . . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-3

