# 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 2018

####################################################################### 
# 
# 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_VM013
_database_code_depnum_ccdc_archive 'CCDC 1501019'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H16 Cl3 N4 O Ru S, C H2 Cl2'
_chemical_formula_sum            'C11 H18 Cl5 N4 O Ru S'
_chemical_formula_weight         532.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb '
_symmetry_space_group_name_H-M   'P 21   '

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

_cell_length_a                   8.0050(3)
_cell_length_b                   16.0433(7)
_cell_length_c                   15.2781(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.036(2)
_cell_angle_gamma                90
_cell_volume                     1894.94(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9325
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      40.24

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_T_max  0.7131
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80010
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         40.26
_reflns_number_total             20909
_reflns_number_gt                20776
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;Refinement of F² against ALL reflections. The crystal was a pseudomerohedral
twin with twin law (1 0 0, 0 -1 0, -1 0 -1). The BASF parameter refined to 
0.2961(4)., Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0124P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details '8722 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_number_reflns         20909
_refine_ls_number_parameters     430
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0398
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.783955(13) 0.642095(6) 0.934624(7) 0.00820(2) Uani 1 1 d . . .
Cl1 Cl 0.50726(5) 0.70058(2) 0.88022(2) 0.01498(5) Uani 1 1 d . . .
Cl2 Cl 0.70745(4) 0.53090(2) 0.83072(2) 0.01260(5) Uani 1 1 d . . .
Cl3 Cl 1.06114(4) 0.58880(2) 0.99167(2) 0.01307(5) Uani 1 1 d . . .
S1 S 0.69681(5) 0.56079(2) 1.03687(2) 0.01094(5) Uani 1 1 d . . .
O1 O 0.7203(2) 0.59445(8) 1.13051(8) 0.0213(2) Uani 1 1 d . . .
N1 N 0.87240(16) 0.71144(8) 0.83820(8) 0.01118(17) Uani 1 1 d . . .
N2 N 0.77029(18) 0.75970(9) 0.77386(9) 0.0148(2) Uani 1 1 d D . .
H2N H 0.665(2) 0.7672(17) 0.7714(17) 0.018 Uiso 1 1 d D . .
N3 N 0.85136(16) 0.74328(8) 1.01938(8) 0.01137(18) Uani 1 1 d . . .
N4 N 0.8388(2) 0.74564(9) 1.10586(9) 0.0171(2) Uani 1 1 d D . .
H4N H 0.810(3) 0.7009(13) 1.1284(17) 0.021 Uiso 1 1 d D . .
C1 C 0.8611(3) 0.79983(11) 0.72419(12) 0.0206(3) Uani 1 1 d . . .
H1 H 0.8158 0.8368 0.6752 0.025 Uiso 1 1 calc R . .
C2 C 1.0323(2) 0.77736(11) 0.75753(12) 0.0188(3) Uani 1 1 d . . .
H2 H 1.1284 0.7954 0.7369 0.023 Uiso 1 1 calc R . .
C3 C 1.0330(2) 0.72181(10) 0.82885(11) 0.0147(2) Uani 1 1 d . . .
H3 H 1.1333 0.6954 0.8653 0.018 Uiso 1 1 calc R . .
C4 C 0.8911(2) 0.81896(9) 1.14447(10) 0.0167(2) Uani 1 1 d . . .
H4 H 0.8947 0.8347 1.2049 0.020 Uiso 1 1 calc R . .
C5 C 0.9390(2) 0.86786(10) 1.08055(11) 0.0161(2) Uani 1 1 d . . .
H5 H 0.9816 0.9234 1.0877 0.019 Uiso 1 1 calc R . .
C6 C 0.9113(2) 0.81819(9) 1.00356(11) 0.0149(2) Uani 1 1 d . . .
H6 H 0.9319 0.8350 0.9477 0.018 Uiso 1 1 calc R . .
C7 C 0.7905(2) 0.45813(9) 1.05122(11) 0.0153(2) Uani 1 1 d . . .
H7A H 0.8052 0.4361 0.9932 0.018 Uiso 1 1 calc R . .
H7B H 0.9040 0.4583 1.0966 0.018 Uiso 1 1 calc R . .
C8 C 0.6584(2) 0.40749(11) 1.08419(13) 0.0214(3) Uani 1 1 d . . .
H8A H 0.6599 0.4230 1.1471 0.026 Uiso 1 1 calc R . .
H8B H 0.6826 0.3471 1.0822 0.026 Uiso 1 1 calc R . .
C9 C 0.4843(2) 0.42894(14) 1.01928(15) 0.0269(4) Uani 1 1 d . . .
H9A H 0.3893 0.4128 1.0464 0.032 Uiso 1 1 calc R . .
H9B H 0.4698 0.3979 0.9618 0.032 Uiso 1 1 calc R . .
C10 C 0.4776(2) 0.52286(13) 1.00072(13) 0.0215(3) Uani 1 1 d . . .
H10A H 0.4043 0.5510 1.0349 0.026 Uiso 1 1 calc R . .
H10B H 0.4287 0.5338 0.9353 0.026 Uiso 1 1 calc R . .
Ru2 Ru 0.829344(13) 0.358169(6) 0.542969(7) 0.00792(2) Uani 1 1 d . . .
Cl4 Cl 0.60078(4) 0.41636(2) 0.59358(2) 0.01291(5) Uani 1 1 d . . .
Cl5 Cl 0.85807(5) 0.24862(2) 0.64780(2) 0.01316(5) Uani 1 1 d . . .
Cl6 Cl 1.05328(5) 0.30605(2) 0.48703(2) 0.01503(5) Uani 1 1 d . . .
S2 S 0.64118(4) 0.27738(2) 0.44144(2) 0.01004(5) Uani 1 1 d . . .
O2 O 0.56527(16) 0.31214(8) 0.34861(8) 0.0173(2) Uani 1 1 d . . .
N5 N 1.00801(16) 0.42719(7) 0.64143(8) 0.01053(16) Uani 1 1 d . . .
N6 N 0.96012(18) 0.47490(9) 0.70398(9) 0.0143(2) Uani 1 1 d D . .
H6N H 0.855(2) 0.4786(17) 0.7033(17) 0.017 Uiso 1 1 d D . .
N7 N 0.81603(16) 0.45990(8) 0.45841(9) 0.01249(18) Uani 1 1 d . . .
N8 N 0.7249(2) 0.46207(9) 0.37105(9) 0.0174(2) Uani 1 1 d D . .
H8N H 0.649(3) 0.4236(14) 0.3558(17) 0.021 Uiso 1 1 d D . .
C11 C 1.0963(2) 0.51374(10) 0.75852(11) 0.0176(3) Uani 1 1 d . . .
H11 H 1.0941 0.5501 0.8073 0.021 Uiso 1 1 calc R . .
C12 C 1.2404(2) 0.49077(12) 0.73016(12) 0.0194(3) Uani 1 1 d . . .
H12 H 1.3564 0.5082 0.7550 0.023 Uiso 1 1 calc R . .
C13 C 1.17900(19) 0.43609(11) 0.65666(11) 0.0149(2) Uani 1 1 d . . .
H13 H 1.2486 0.4096 0.6231 0.018 Uiso 1 1 calc R . .
C14 C 0.7429(2) 0.53634(11) 0.33340(11) 0.0199(3) Uani 1 1 d . . .
H14 H 0.6898 0.5527 0.2728 0.024 Uiso 1 1 calc R . .
C15 C 0.8523(2) 0.58431(11) 0.39856(12) 0.0199(3) Uani 1 1 d . . .
H15 H 0.8907 0.6395 0.3923 0.024 Uiso 1 1 calc R . .
C16 C 0.8942(2) 0.53442(10) 0.47559(11) 0.0181(3) Uani 1 1 d . . .
H16 H 0.9677 0.5507 0.5324 0.022 Uiso 1 1 calc R . .
C17 C 0.4671(2) 0.23691(11) 0.48264(12) 0.0178(3) Uani 1 1 d . . .
H17A H 0.5053 0.2285 0.5491 0.021 Uiso 1 1 calc R . .
H17B H 0.3682 0.2761 0.4690 0.021 Uiso 1 1 calc R . .
C18 C 0.4147(2) 0.15357(10) 0.43428(12) 0.0192(3) Uani 1 1 d . . .
H18A H 0.3008 0.1594 0.3898 0.023 Uiso 1 1 calc R . .
H18B H 0.4042 0.1105 0.4790 0.023 Uiso 1 1 calc R . .
C19 C 0.5520(2) 0.12654(10) 0.38525(11) 0.0176(3) Uani 1 1 d . . .
H19A H 0.5740 0.0659 0.3932 0.021 Uiso 1 1 calc R . .
H19B H 0.5104 0.1384 0.3196 0.021 Uiso 1 1 calc R . .
C20 C 0.7177(2) 0.17492(9) 0.42571(11) 0.0142(2) Uani 1 1 d . . .
H20A H 0.7934 0.1759 0.3837 0.017 Uiso 1 1 calc R . .
H20B H 0.7823 0.1504 0.4842 0.017 Uiso 1 1 calc R . .
C21 C 0.2461(5) 0.55361(18) 0.2819(2) 0.0450(7) Uani 1 1 d . . .
H21A H 0.1199 0.5641 0.2633 0.054 Uiso 1 1 calc R . .
H21B H 0.3060 0.6076 0.2821 0.054 Uiso 1 1 calc R . .
Cl7 Cl 0.30375(10) 0.51042(4) 0.39273(4) 0.04065(14) Uani 1 1 d . . .
Cl8 Cl 0.30289(8) 0.48558(4) 0.20332(3) 0.03096(10) Uani 1 1 d . . .
C22 C 0.5754(3) 0.29982(12) 0.79137(12) 0.0233(3) Uani 1 1 d . . .
H22A H 0.6683 0.3088 0.7604 0.028 Uiso 1 1 calc R . .
H22B H 0.5331 0.3551 0.8050 0.028 Uiso 1 1 calc R . .
Cl9 Cl 0.40395(7) 0.24416(3) 0.71893(3) 0.02606(8) Uani 1 1 d . . .
Cl10 Cl 0.65850(12) 0.24576(5) 0.89231(6) 0.0636(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 N3 2.0594(12) . ?
Ru1 N1 2.1097(12) . ?
Ru1 S1 2.2790(4) . ?
Ru1 Cl3 2.3261(4) . ?
Ru1 Cl1 2.3499(4) . ?
Ru1 Cl2 2.3607(4) . ?
S1 O1 1.4947(12) . ?
S1 C7 1.7993(15) . ?
S1 C10 1.8034(17) . ?
N1 C3 1.340(2) . ?
N1 N2 1.3479(18) . ?
N2 C1 1.343(2) . ?
N2 H2N 0.846(17) . ?
N3 C6 1.3389(19) . ?
N3 N4 1.3512(18) . ?
N4 C4 1.334(2) . ?
N4 H4N 0.854(17) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.519(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.525(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.532(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Ru2 N7 2.0670(12) . ?
Ru2 N5 2.1020(12) . ?
Ru2 S2 2.2677(4) . ?
Ru2 Cl6 2.3320(4) . ?
Ru2 Cl5 2.3486(4) . ?
Ru2 Cl4 2.3561(3) . ?
S2 O2 1.4982(12) . ?
S2 C20 1.7921(15) . ?
S2 C17 1.7928(16) . ?
N5 C13 1.3352(19) . ?
N5 N6 1.3551(17) . ?
N6 C11 1.341(2) . ?
N6 H6N 0.840(17) . ?
N7 C16 1.343(2) . ?
N7 N8 1.3451(19) . ?
N8 C14 1.347(2) . ?
N8 H8N 0.856(17) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.533(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.545(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 Cl8 1.767(3) . ?
C21 Cl7 1.776(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 Cl10 1.744(2) . ?
C22 Cl9 1.765(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 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 86.72(5) . . ?
N3 Ru1 S1 95.57(4) . . ?
N1 Ru1 S1 176.73(4) . . ?
N3 Ru1 Cl3 89.16(4) . . ?
N1 Ru1 Cl3 89.72(4) . . ?
S1 Ru1 Cl3 87.974(13) . . ?
N3 Ru1 Cl1 88.67(4) . . ?
N1 Ru1 Cl1 89.93(4) . . ?
S1 Ru1 Cl1 92.461(14) . . ?
Cl3 Ru1 Cl1 177.818(14) . . ?
N3 Ru1 Cl2 176.84(4) . . ?
N1 Ru1 Cl2 90.25(3) . . ?
S1 Ru1 Cl2 87.495(13) . . ?
Cl3 Ru1 Cl2 91.723(13) . . ?
Cl1 Ru1 Cl2 90.432(13) . . ?
O1 S1 C7 105.61(8) . . ?
O1 S1 C10 106.60(9) . . ?
C7 S1 C10 94.02(9) . . ?
O1 S1 Ru1 117.68(5) . . ?
C7 S1 Ru1 114.55(5) . . ?
C10 S1 Ru1 115.46(6) . . ?
C3 N1 N2 105.55(12) . . ?
C3 N1 Ru1 130.15(11) . . ?
N2 N1 Ru1 124.21(10) . . ?
C1 N2 N1 111.88(14) . . ?
C1 N2 H2N 126.1(18) . . ?
N1 N2 H2N 121.6(18) . . ?
C6 N3 N4 105.80(12) . . ?
C6 N3 Ru1 129.92(10) . . ?
N4 N3 Ru1 124.27(10) . . ?
C4 N4 N3 111.28(13) . . ?
C4 N4 H4N 130.5(18) . . ?
N3 N4 H4N 117.9(18) . . ?
N2 C1 C2 107.29(15) . . ?
N2 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
C1 C2 C3 104.81(14) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N1 C3 C2 110.47(14) . . ?
N1 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
N4 C4 C5 107.50(13) . . ?
N4 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
C4 C5 C6 105.06(13) . . ?
C4 C5 H5 127.5 . . ?
C6 C5 H5 127.5 . . ?
N3 C6 C5 110.35(13) . . ?
N3 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
C8 C7 S1 103.07(11) . . ?
C8 C7 H7A 111.2 . . ?
S1 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
S1 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C7 C8 C9 105.12(14) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 108.94(15) . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C9 C10 S1 106.89(12) . . ?
C9 C10 H10A 110.3 . . ?
S1 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
S1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N7 Ru2 N5 86.94(5) . . ?
N7 Ru2 S2 96.10(4) . . ?
N5 Ru2 S2 176.86(3) . . ?
N7 Ru2 Cl6 88.51(4) . . ?
N5 Ru2 Cl6 90.35(3) . . ?
S2 Ru2 Cl6 88.951(13) . . ?
N7 Ru2 Cl5 175.67(4) . . ?
N5 Ru2 Cl5 88.75(3) . . ?
S2 Ru2 Cl5 88.218(13) . . ?
Cl6 Ru2 Cl5 91.890(14) . . ?
N7 Ru2 Cl4 88.49(4) . . ?
N5 Ru2 Cl4 89.92(3) . . ?
S2 Ru2 Cl4 90.940(13) . . ?
Cl6 Ru2 Cl4 176.972(14) . . ?
Cl5 Ru2 Cl4 91.131(13) . . ?
O2 S2 C20 106.45(7) . . ?
O2 S2 C17 107.81(8) . . ?
C20 S2 C17 92.21(8) . . ?
O2 S2 Ru2 117.98(5) . . ?
C20 S2 Ru2 115.25(5) . . ?
C17 S2 Ru2 113.93(5) . . ?
C13 N5 N6 106.35(12) . . ?
C13 N5 Ru2 131.11(10) . . ?
N6 N5 Ru2 122.53(10) . . ?
C11 N6 N5 111.56(13) . . ?
C11 N6 H6N 128.6(18) . . ?
N5 N6 H6N 119.7(18) . . ?
C16 N7 N8 106.02(12) . . ?
C16 N7 Ru2 129.40(11) . . ?
N8 N7 Ru2 124.56(10) . . ?
N7 N8 C14 110.85(13) . . ?
N7 N8 H8N 114.5(18) . . ?
C14 N8 H8N 132.1(18) . . ?
N6 C11 C12 106.91(14) . . ?
N6 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
C11 C12 C13 105.58(14) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 H12 127.2 . . ?
N5 C13 C12 109.59(14) . . ?
N5 C13 H13 125.2 . . ?
C12 C13 H13 125.2 . . ?
N8 C14 C15 107.70(14) . . ?
N8 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
C14 C15 C16 104.99(14) . . ?
C14 C15 H15 127.5 . . ?
C16 C15 H15 127.5 . . ?
N7 C16 C15 110.44(14) . . ?
N7 C16 H16 124.8 . . ?
C15 C16 H16 124.8 . . ?
C18 C17 S2 106.71(11) . . ?
C18 C17 H17A 110.4 . . ?
S2 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
S2 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 109.76(12) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 108.34(12) . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 S2 103.31(11) . . ?
C19 C20 H20A 111.1 . . ?
S2 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
S2 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
Cl8 C21 Cl7 110.96(14) . . ?
Cl8 C21 H21A 109.4 . . ?
Cl7 C21 H21A 109.4 . . ?
Cl8 C21 H21B 109.4 . . ?
Cl7 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
Cl10 C22 Cl9 111.04(10) . . ?
Cl10 C22 H22A 109.4 . . ?
Cl9 C22 H22A 109.4 . . ?
Cl10 C22 H22B 109.4 . . ?
Cl9 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru1 S1 O1 -4.16(8) . . . . ?
Cl3 Ru1 S1 O1 84.80(7) . . . . ?
Cl1 Ru1 S1 O1 -93.06(7) . . . . ?
Cl2 Ru1 S1 O1 176.61(7) . . . . ?
N3 Ru1 S1 C7 -129.16(7) . . . . ?
Cl3 Ru1 S1 C7 -40.21(6) . . . . ?
Cl1 Ru1 S1 C7 141.93(6) . . . . ?
Cl2 Ru1 S1 C7 51.61(6) . . . . ?
N3 Ru1 S1 C10 123.22(8) . . . . ?
Cl3 Ru1 S1 C10 -147.83(8) . . . . ?
Cl1 Ru1 S1 C10 34.31(8) . . . . ?
Cl2 Ru1 S1 C10 -56.02(8) . . . . ?
N3 Ru1 N1 C3 82.77(14) . . . . ?
Cl3 Ru1 N1 C3 -6.40(13) . . . . ?
Cl1 Ru1 N1 C3 171.45(13) . . . . ?
Cl2 Ru1 N1 C3 -98.12(13) . . . . ?
N3 Ru1 N1 N2 -93.36(12) . . . . ?
Cl3 Ru1 N1 N2 177.47(11) . . . . ?
Cl1 Ru1 N1 N2 -4.68(11) . . . . ?
Cl2 Ru1 N1 N2 85.75(11) . . . . ?
C3 N1 N2 C1 0.21(18) . . . . ?
Ru1 N1 N2 C1 177.14(11) . . . . ?
N1 Ru1 N3 C6 4.38(14) . . . . ?
S1 Ru1 N3 C6 -177.97(13) . . . . ?
Cl3 Ru1 N3 C6 94.15(13) . . . . ?
Cl1 Ru1 N3 C6 -85.62(13) . . . . ?
N1 Ru1 N3 N4 -176.84(13) . . . . ?
S1 Ru1 N3 N4 0.81(12) . . . . ?
Cl3 Ru1 N3 N4 -87.07(12) . . . . ?
Cl1 Ru1 N3 N4 93.16(12) . . . . ?
C6 N3 N4 C4 -0.84(19) . . . . ?
Ru1 N3 N4 C4 -179.87(11) . . . . ?
N1 N2 C1 C2 -0.3(2) . . . . ?
N2 C1 C2 C3 0.2(2) . . . . ?
N2 N1 C3 C2 -0.05(18) . . . . ?
Ru1 N1 C3 C2 -176.73(11) . . . . ?
C1 C2 C3 N1 -0.1(2) . . . . ?
N3 N4 C4 C5 0.6(2) . . . . ?
N4 C4 C5 C6 -0.08(19) . . . . ?
N4 N3 C6 C5 0.78(18) . . . . ?
Ru1 N3 C6 C5 179.73(11) . . . . ?
C4 C5 C6 N3 -0.45(19) . . . . ?
O1 S1 C7 C8 73.94(13) . . . . ?
C10 S1 C7 C8 -34.54(13) . . . . ?
Ru1 S1 C7 C8 -154.93(10) . . . . ?
S1 C7 C8 C9 48.25(16) . . . . ?
C7 C8 C9 C10 -42.0(2) . . . . ?
C8 C9 C10 S1 16.1(2) . . . . ?
O1 S1 C10 C9 -96.61(15) . . . . ?
C7 S1 C10 C9 11.00(15) . . . . ?
Ru1 S1 C10 C9 130.65(12) . . . . ?
N7 Ru2 S2 O2 1.20(7) . . . . ?
Cl6 Ru2 S2 O2 -87.19(6) . . . . ?
Cl5 Ru2 S2 O2 -179.11(6) . . . . ?
Cl4 Ru2 S2 O2 89.79(6) . . . . ?
N7 Ru2 S2 C20 128.44(7) . . . . ?
Cl6 Ru2 S2 C20 40.05(6) . . . . ?
Cl5 Ru2 S2 C20 -51.87(6) . . . . ?
Cl4 Ru2 S2 C20 -142.97(6) . . . . ?
N7 Ru2 S2 C17 -126.73(8) . . . . ?
Cl6 Ru2 S2 C17 144.88(7) . . . . ?
Cl5 Ru2 S2 C17 52.96(7) . . . . ?
Cl4 Ru2 S2 C17 -38.15(7) . . . . ?
N7 Ru2 N5 C13 -85.73(14) . . . . ?
Cl6 Ru2 N5 C13 2.76(14) . . . . ?
Cl5 Ru2 N5 C13 94.64(14) . . . . ?
Cl4 Ru2 N5 C13 -174.22(14) . . . . ?
N7 Ru2 N5 N6 93.09(11) . . . . ?
Cl6 Ru2 N5 N6 -178.42(11) . . . . ?
Cl5 Ru2 N5 N6 -86.54(11) . . . . ?
Cl4 Ru2 N5 N6 4.59(11) . . . . ?
C13 N5 N6 C11 -0.07(18) . . . . ?
Ru2 N5 N6 C11 -179.14(11) . . . . ?
N5 Ru2 N7 C16 -2.84(14) . . . . ?
S2 Ru2 N7 C16 177.95(14) . . . . ?
Cl6 Ru2 N7 C16 -93.27(14) . . . . ?
Cl4 Ru2 N7 C16 87.16(14) . . . . ?
N5 Ru2 N7 N8 175.63(13) . . . . ?
S2 Ru2 N7 N8 -3.59(13) . . . . ?
Cl6 Ru2 N7 N8 85.19(12) . . . . ?
Cl4 Ru2 N7 N8 -94.38(12) . . . . ?
C16 N7 N8 C14 -0.51(19) . . . . ?
Ru2 N7 N8 C14 -179.28(12) . . . . ?
N5 N6 C11 C12 0.30(19) . . . . ?
N6 C11 C12 C13 -0.4(2) . . . . ?
N6 N5 C13 C12 -0.20(18) . . . . ?
Ru2 N5 C13 C12 178.76(11) . . . . ?
C11 C12 C13 N5 0.4(2) . . . . ?
N7 N8 C14 C15 0.8(2) . . . . ?
N8 C14 C15 C16 -0.7(2) . . . . ?
N8 N7 C16 C15 0.0(2) . . . . ?
Ru2 N7 C16 C15 178.71(12) . . . . ?
C14 C15 C16 N7 0.4(2) . . . . ?
O2 S2 C17 C18 76.50(13) . . . . ?
C20 S2 C17 C18 -31.56(13) . . . . ?
Ru2 S2 C17 C18 -150.52(10) . . . . ?
S2 C17 C18 C19 11.99(17) . . . . ?
C17 C18 C19 C20 18.36(19) . . . . ?
C18 C19 C20 S2 -40.15(15) . . . . ?
O2 S2 C20 C19 -67.54(12) . . . . ?
C17 S2 C20 C19 41.77(12) . . . . ?
Ru2 S2 C20 C19 159.60(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.846(17) 2.35(2) 2.9692(18) 131(2) 2_656
N2 H2N Cl1 0.846(17) 2.56(2) 3.1223(14) 124(2) .
N4 H4N O1 0.854(17) 1.856(19) 2.6667(19) 158(3) .
N6 H6N Cl2 0.840(17) 2.66(2) 3.2680(14) 130(2) .
N6 H6N Cl4 0.840(17) 2.49(2) 3.0796(14) 128(2) .
N8 H8N O2 0.856(17) 1.90(2) 2.7035(19) 155(3) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.071
# END OF CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_VM019
_database_code_depnum_ccdc_archive 'CCDC 1501020'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H24 Cl3 N4 O Ru S, 0.48(C6 H14)'
_chemical_formula_sum            'C16.92 H30.72 Cl3 N4 O Ru S'
_chemical_formula_weight         545.76

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'
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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_Hall  'I 4bw '
_symmetry_space_group_name_H-M   'I 41   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   18.0029(3)
_cell_length_b                   18.0029(3)
_cell_length_c                   26.1780(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8484.4(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      36.19

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4468
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55453
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         36.34
_reflns_number_total             19491
_reflns_number_gt                17725
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger., SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0364P)²+1.5453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details '9039 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.021(13)
_refine_ls_number_reflns         19491
_refine_ls_number_parameters     453
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.184674(8) 0.187582(8) 0.181244(5) 0.01300(3) Uani 1 1 d . . .
Cl1 Cl 0.23137(3) 0.10449(3) 0.242004(17) 0.01973(8) Uani 1 1 d . . .
Cl2 Cl 0.21796(3) 0.28546(3) 0.236504(17) 0.01773(8) Uani 1 1 d . . .
Cl3 Cl 0.14370(3) 0.27043(3) 0.118044(17) 0.01850(8) Uani 1 1 d . . .
S1 S 0.30041(3) 0.19755(3) 0.146658(18) 0.01810(8) Uani 1 1 d . . .
O1 O 0.32021(9) 0.14200(9) 0.10736(5) 0.0235(3) Uani 1 1 d . . .
N1 N 0.15279(9) 0.09933(9) 0.13468(6) 0.0155(3) Uani 1 1 d . . .
N2 N 0.15847(9) 0.10402(9) 0.08305(6) 0.0151(3) Uani 1 1 d D . .
H2N H 0.1810(14) 0.1411(12) 0.0723(10) 0.018 Uiso 1 1 d D . .
N3 N 0.07687(9) 0.18373(9) 0.21307(6) 0.0147(3) Uani 1 1 d . . .
N4 N 0.06799(10) 0.18671(9) 0.26470(6) 0.0169(3) Uani 1 1 d D . .
H4N H 0.1069(12) 0.1786(16) 0.2833(10) 0.020 Uiso 1 1 d D . .
C1 C 0.12856(11) 0.04388(11) 0.05965(7) 0.0174(3) Uani 1 1 d . . .
C2 C 0.10336(12) -0.00190(11) 0.09791(8) 0.0209(4) Uani 1 1 d . . .
H2 H 0.0798 -0.0487 0.0937 0.025 Uiso 1 1 calc R . .
C3 C 0.11895(11) 0.03358(11) 0.14411(7) 0.0180(3) Uani 1 1 d . . .
C4 C 0.12661(13) 0.03410(12) 0.00326(7) 0.0211(4) Uani 1 1 d . . .
H4A H 0.0755 0.0400 -0.0090 0.032 Uiso 1 1 calc R . .
H4B H 0.1447 -0.0156 -0.0055 0.032 Uiso 1 1 calc R . .
H4C H 0.1584 0.0715 -0.0129 0.032 Uiso 1 1 calc R . .
C5 C 0.10233(14) 0.00408(13) 0.19620(8) 0.0257(4) Uani 1 1 d . . .
H5A H 0.1480 -0.0155 0.2115 0.039 Uiso 1 1 calc R . .
H5B H 0.0654 -0.0358 0.1936 0.039 Uiso 1 1 calc R . .
H5C H 0.0827 0.0441 0.2176 0.039 Uiso 1 1 calc R . .
C6 C 0.00772(11) 0.18630(11) 0.19345(7) 0.0178(3) Uani 1 1 d . . .
C7 C -0.04419(12) 0.19103(12) 0.23295(8) 0.0222(4) Uani 1 1 d . . .
H7 H -0.0967 0.1936 0.2295 0.027 Uiso 1 1 calc R . .
C8 C -0.00434(12) 0.19126(12) 0.27791(8) 0.0208(4) Uani 1 1 d . . .
C9 C -0.01062(12) 0.18314(13) 0.13787(8) 0.0221(4) Uani 1 1 d . . .
H9A H 0.0037 0.2300 0.1216 0.033 Uiso 1 1 calc R . .
H9B H -0.0641 0.1753 0.1336 0.033 Uiso 1 1 calc R . .
H9C H 0.0165 0.1420 0.1219 0.033 Uiso 1 1 calc R . .
C10 C -0.02992(14) 0.19679(15) 0.33211(9) 0.0290(5) Uani 1 1 d . . .
H10A H -0.0354 0.1468 0.3464 0.043 Uiso 1 1 calc R . .
H10B H -0.0779 0.2225 0.3333 0.043 Uiso 1 1 calc R . .
H10C H 0.0067 0.2247 0.3521 0.043 Uiso 1 1 calc R . .
C11 C 0.32146(15) 0.28843(15) 0.12021(10) 0.0315(5) Uani 1 1 d . . .
H11A H 0.3092 0.2903 0.0834 0.038 Uiso 1 1 calc R . .
H11B H 0.2932 0.3277 0.1382 0.038 Uiso 1 1 calc R . .
C12 C 0.40334(16) 0.29794(19) 0.12845(11) 0.0394(6) Uani 1 1 d . . .
H12A H 0.4319 0.2653 0.1052 0.047 Uiso 1 1 calc R . .
H12B H 0.4183 0.3501 0.1224 0.047 Uiso 1 1 calc R . .
C13 C 0.41624(16) 0.27667(19) 0.18264(12) 0.0421(7) Uani 1 1 d . . .
H13A H 0.3962 0.3154 0.2057 0.050 Uiso 1 1 calc R . .
H13B H 0.4701 0.2714 0.1893 0.050 Uiso 1 1 calc R . .
C14 C 0.37522(13) 0.19986(17) 0.19248(9) 0.0312(5) Uani 1 1 d . . .
H14A H 0.3557 0.1975 0.2278 0.037 Uiso 1 1 calc R . .
H14B H 0.4096 0.1577 0.1871 0.037 Uiso 1 1 calc R . .
Ru2 Ru 0.280682(8) 0.665220(8) 0.210202(5) 0.01433(3) Uani 1 1 d . . .
Cl4 Cl 0.38047(3) 0.66656(3) 0.151900(17) 0.02121(9) Uani 1 1 d . . .
Cl5 Cl 0.21208(3) 0.73857(3) 0.152161(17) 0.02141(9) Uani 1 1 d . . .
Cl6 Cl 0.18440(3) 0.66925(3) 0.269823(18) 0.02070(9) Uani 1 1 d . . .
S2 S 0.32543(3) 0.77322(3) 0.244175(18) 0.01810(9) Uani 1 1 d . . .
O2 O 0.38630(9) 0.76524(9) 0.28180(6) 0.0226(3) Uani 1 1 d . . .
N5 N 0.23689(9) 0.56699(9) 0.17893(6) 0.0164(3) Uani 1 1 d . . .
N6 N 0.23833(10) 0.55548(10) 0.12752(6) 0.0171(3) Uani 1 1 d D . .
H6N H 0.2550(15) 0.5879(13) 0.1085(9) 0.021 Uiso 1 1 d D . .
N7 N 0.34198(10) 0.59721(9) 0.25851(6) 0.0170(3) Uani 1 1 d . . .
N8 N 0.34275(10) 0.60938(10) 0.30986(6) 0.0167(3) Uani 1 1 d D . .
H8N H 0.3193(14) 0.6444(12) 0.3222(10) 0.020 Uiso 1 1 d D . .
C15 C 0.20979(11) 0.48906(11) 0.11462(7) 0.0185(3) Uani 1 1 d . . .
C16 C 0.18843(12) 0.45523(12) 0.15955(7) 0.0211(4) Uani 1 1 d . . .
H16 H 0.1662 0.4077 0.1631 0.025 Uiso 1 1 calc R . .
C17 C 0.20611(12) 0.50502(11) 0.19895(7) 0.0184(3) Uani 1 1 d . . .
C18 C 0.20476(14) 0.46237(13) 0.06075(8) 0.0245(4) Uani 1 1 d . . .
H18A H 0.1693 0.4932 0.0419 0.037 Uiso 1 1 calc R . .
H18B H 0.1880 0.4106 0.0604 0.037 Uiso 1 1 calc R . .
H18C H 0.2537 0.4658 0.0446 0.037 Uiso 1 1 calc R . .
C19 C 0.19484(14) 0.49188(12) 0.25468(7) 0.0235(4) Uani 1 1 d . . .
H19A H 0.2295 0.5227 0.2742 0.035 Uiso 1 1 calc R . .
H19B H 0.2038 0.4394 0.2624 0.035 Uiso 1 1 calc R . .
H19C H 0.1437 0.5049 0.2640 0.035 Uiso 1 1 calc R . .
C20 C 0.37828(12) 0.55478(11) 0.33500(7) 0.0194(3) Uani 1 1 d . . .
C21 C 0.40271(12) 0.50497(12) 0.29856(8) 0.0227(4) Uani 1 1 d . . .
H21 H 0.4301 0.4607 0.3045 0.027 Uiso 1 1 calc R . .
C22 C 0.37918(12) 0.53239(12) 0.25113(8) 0.0205(4) Uani 1 1 d . . .
C23 C 0.38630(14) 0.55304(13) 0.39180(8) 0.0259(4) Uani 1 1 d . . .
H23A H 0.4375 0.5656 0.4011 0.039 Uiso 1 1 calc R . .
H23B H 0.3744 0.5032 0.4044 0.039 Uiso 1 1 calc R . .
H23C H 0.3522 0.5892 0.4071 0.039 Uiso 1 1 calc R . .
C24 C 0.38981(15) 0.49403(15) 0.20073(9) 0.0310(5) Uani 1 1 d . . .
H24A H 0.3443 0.4673 0.1916 0.046 Uiso 1 1 calc R . .
H24B H 0.4311 0.4588 0.2033 0.046 Uiso 1 1 calc R . .
H24C H 0.4009 0.5310 0.1743 0.046 Uiso 1 1 calc R . .
C25 C 0.25789(15) 0.83416(14) 0.27252(9) 0.0299(5) Uani 1 1 d . . .
H25A H 0.2097 0.8309 0.2545 0.036 Uiso 1 1 calc R . .
H25B H 0.2503 0.8223 0.3091 0.036 Uiso 1 1 calc R . .
C26 C 0.2927(2) 0.91093(14) 0.26597(9) 0.0380(6) Uani 1 1 d . . .
H26A H 0.2563 0.9505 0.2740 0.046 Uiso 1 1 calc R . .
H26B H 0.3364 0.9167 0.2886 0.046 Uiso 1 1 calc R . .
C27 C 0.3158(3) 0.91449(16) 0.21005(11) 0.0548(10) Uani 1 1 d . . .
H27A H 0.3490 0.9575 0.2042 0.066 Uiso 1 1 calc R . .
H27B H 0.2715 0.9200 0.1880 0.066 Uiso 1 1 calc R . .
C28 C 0.35646(17) 0.84174(14) 0.19761(8) 0.0313(5) Uani 1 1 d . . .
H28A H 0.4109 0.8488 0.2000 0.038 Uiso 1 1 calc R . .
H28B H 0.3442 0.8251 0.1625 0.038 Uiso 1 1 calc R . .


_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 2.0832(16) . ?
Ru1 N3 2.1131(16) . ?
Ru1 S1 2.2788(5) . ?
Ru1 Cl1 2.3397(5) . ?
Ru1 Cl3 2.3464(5) . ?
Ru1 Cl2 2.3572(5) . ?
S1 O1 1.4784(15) . ?
S1 C14 1.804(2) . ?
S1 C11 1.816(3) . ?
N1 C3 1.354(3) . ?
N1 N2 1.358(2) . ?
N2 C1 1.356(2) . ?
N2 H2N 0.831(17) . ?
N3 C6 1.347(2) . ?
N3 N4 1.362(2) . ?
N4 C8 1.350(3) . ?
N4 H4N 0.866(17) . ?
C1 C2 1.374(3) . ?
C1 C4 1.487(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.494(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(3) . ?
C6 C9 1.493(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.495(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.500(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.488(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.589(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
Ru2 N7 2.0776(16) . ?
Ru2 N5 2.1022(16) . ?
Ru2 S2 2.2847(5) . ?
Ru2 Cl6 2.3336(5) . ?
Ru2 Cl4 2.3574(5) . ?
Ru2 Cl5 2.3617(5) . ?
S2 O2 1.4804(15) . ?
S2 C25 1.798(2) . ?
S2 C28 1.822(2) . ?
N5 C17 1.351(2) . ?
N5 N6 1.362(2) . ?
N6 C15 1.344(3) . ?
N6 H6N 0.823(17) . ?
N7 C22 1.359(3) . ?
N7 N8 1.362(2) . ?
N8 C20 1.345(3) . ?
N8 H8N 0.824(17) . ?
C15 C16 1.379(3) . ?
C15 C18 1.493(3) . ?
C16 C17 1.403(3) . ?
C16 H16 0.9500 . ?
C17 C19 1.492(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.381(3) . ?
C20 C23 1.494(3) . ?
C21 C22 1.402(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.501(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.527(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.536(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 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
N1 Ru1 N3 87.28(6) . . ?
N1 Ru1 S1 94.56(5) . . ?
N3 Ru1 S1 177.35(5) . . ?
N1 Ru1 Cl1 90.52(5) . . ?
N3 Ru1 Cl1 92.35(4) . . ?
S1 Ru1 Cl1 89.539(19) . . ?
N1 Ru1 Cl3 89.17(5) . . ?
N3 Ru1 Cl3 90.58(4) . . ?
S1 Ru1 Cl3 87.549(18) . . ?
Cl1 Ru1 Cl3 177.039(19) . . ?
N1 Ru1 Cl2 177.78(5) . . ?
N3 Ru1 Cl2 90.92(4) . . ?
S1 Ru1 Cl2 87.279(17) . . ?
Cl1 Ru1 Cl2 88.246(17) . . ?
Cl3 Ru1 Cl2 92.148(17) . . ?
O1 S1 C14 107.35(11) . . ?
O1 S1 C11 107.09(11) . . ?
C14 S1 C11 94.41(13) . . ?
O1 S1 Ru1 116.33(7) . . ?
C14 S1 Ru1 114.85(8) . . ?
C11 S1 Ru1 114.40(9) . . ?
C3 N1 N2 105.65(15) . . ?
C3 N1 Ru1 133.16(12) . . ?
N2 N1 Ru1 120.93(12) . . ?
C1 N2 N1 111.72(16) . . ?
C1 N2 H2N 133.1(19) . . ?
N1 N2 H2N 115.1(19) . . ?
C6 N3 N4 105.56(15) . . ?
C6 N3 Ru1 134.20(13) . . ?
N4 N3 Ru1 119.85(12) . . ?
C8 N4 N3 111.71(16) . . ?
C8 N4 H4N 130.3(19) . . ?
N3 N4 H4N 117.2(19) . . ?
N2 C1 C2 106.31(17) . . ?
N2 C1 C4 123.54(18) . . ?
C2 C1 C4 130.15(18) . . ?
C1 C2 C3 106.89(17) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
N1 C3 C2 109.42(17) . . ?
N1 C3 C5 124.58(17) . . ?
C2 C3 C5 126.00(18) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.78(17) . . ?
N3 C6 C9 125.05(18) . . ?
C7 C6 C9 125.16(19) . . ?
C8 C7 C6 106.51(18) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
N4 C8 C7 106.44(17) . . ?
N4 C8 C10 123.0(2) . . ?
C7 C8 C10 130.6(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S1 104.7(2) . . ?
C12 C11 H11A 110.8 . . ?
S1 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
S1 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 C11 105.1(2) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 C14 107.8(2) . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 S1 105.03(18) . . ?
C13 C14 H14A 110.7 . . ?
S1 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
S1 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
N7 Ru2 N5 86.59(6) . . ?
N7 Ru2 S2 94.43(5) . . ?
N5 Ru2 S2 178.60(5) . . ?
N7 Ru2 Cl6 90.33(5) . . ?
N5 Ru2 Cl6 90.46(5) . . ?
S2 Ru2 Cl6 88.573(19) . . ?
N7 Ru2 Cl4 89.73(5) . . ?
N5 Ru2 Cl4 92.43(5) . . ?
S2 Ru2 Cl4 88.544(19) . . ?
Cl6 Ru2 Cl4 177.112(19) . . ?
N7 Ru2 Cl5 177.32(5) . . ?
N5 Ru2 Cl5 91.36(5) . . ?
S2 Ru2 Cl5 87.652(18) . . ?
Cl6 Ru2 Cl5 91.400(18) . . ?
Cl4 Ru2 Cl5 88.643(18) . . ?
O2 S2 C25 106.57(10) . . ?
O2 S2 C28 106.49(11) . . ?
C25 S2 C28 94.03(13) . . ?
O2 S2 Ru2 115.94(7) . . ?
C25 S2 Ru2 116.19(9) . . ?
C28 S2 Ru2 115.07(8) . . ?
C17 N5 N6 105.39(15) . . ?
C17 N5 Ru2 134.20(12) . . ?
N6 N5 Ru2 120.38(12) . . ?
C15 N6 N5 112.09(16) . . ?
C15 N6 H6N 128(2) . . ?
N5 N6 H6N 120(2) . . ?
C22 N7 N8 105.86(16) . . ?
C22 N7 Ru2 132.94(13) . . ?
N8 N7 Ru2 120.75(13) . . ?
C20 N8 N7 111.72(17) . . ?
C20 N8 H8N 128(2) . . ?
N7 N8 H8N 120(2) . . ?
N6 C15 C16 106.58(16) . . ?
N6 C15 C18 123.14(17) . . ?
C16 C15 C18 130.29(19) . . ?
C15 C16 C17 106.35(18) . . ?
C15 C16 H16 126.8 . . ?
C17 C16 H16 126.8 . . ?
N5 C17 C16 109.59(16) . . ?
N5 C17 C19 124.47(17) . . ?
C16 C17 C19 125.93(18) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 C21 106.75(17) . . ?
N8 C20 C23 123.25(19) . . ?
C21 C20 C23 130.00(19) . . ?
C20 C21 C22 106.67(18) . . ?
C20 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
N7 C22 C21 108.99(18) . . ?
N7 C22 C24 125.62(18) . . ?
C21 C22 C24 125.31(19) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S2 103.17(19) . . ?
C26 C25 H25A 111.1 . . ?
S2 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
S2 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C27 C26 C25 104.9(2) . . ?
C27 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 C28 107.3(2) . . ?
C26 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 S2 106.82(19) . . ?
C27 C28 H28A 110.4 . . ?
S2 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
S2 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 S1 O1 -3.21(9) . . . . ?
N3 Ru1 S1 O1 -137.2(10) . . . . ?
Cl1 Ru1 S1 O1 87.28(8) . . . . ?
Cl3 Ru1 S1 O1 -92.18(8) . . . . ?
Cl2 Ru1 S1 O1 175.55(8) . . . . ?
N1 Ru1 S1 C14 -129.79(12) . . . . ?
N3 Ru1 S1 C14 96.2(10) . . . . ?
Cl1 Ru1 S1 C14 -39.30(11) . . . . ?
Cl3 Ru1 S1 C14 141.23(11) . . . . ?
Cl2 Ru1 S1 C14 48.96(11) . . . . ?
N1 Ru1 S1 C11 122.56(11) . . . . ?
N3 Ru1 S1 C11 -11.5(10) . . . . ?
Cl1 Ru1 S1 C11 -146.95(10) . . . . ?
Cl3 Ru1 S1 C11 33.58(10) . . . . ?
Cl2 Ru1 S1 C11 -58.69(10) . . . . ?
N3 Ru1 N1 C3 -48.65(19) . . . . ?
S1 Ru1 N1 C3 133.26(18) . . . . ?
Cl1 Ru1 N1 C3 43.68(19) . . . . ?
Cl3 Ru1 N1 C3 -139.27(19) . . . . ?
Cl2 Ru1 N1 C3 -12.7(14) . . . . ?
N3 Ru1 N1 N2 124.72(15) . . . . ?
S1 Ru1 N1 N2 -53.38(14) . . . . ?
Cl1 Ru1 N1 N2 -142.95(14) . . . . ?
Cl3 Ru1 N1 N2 34.10(14) . . . . ?
Cl2 Ru1 N1 N2 160.7(12) . . . . ?
C3 N1 N2 C1 0.7(2) . . . . ?
Ru1 N1 N2 C1 -174.24(13) . . . . ?
N1 Ru1 N3 C6 -54.26(18) . . . . ?
S1 Ru1 N3 C6 79.9(10) . . . . ?
Cl1 Ru1 N3 C6 -144.67(18) . . . . ?
Cl3 Ru1 N3 C6 34.89(18) . . . . ?
Cl2 Ru1 N3 C6 127.05(18) . . . . ?
N1 Ru1 N3 N4 134.01(14) . . . . ?
S1 Ru1 N3 N4 -91.8(10) . . . . ?
Cl1 Ru1 N3 N4 43.60(13) . . . . ?
Cl3 Ru1 N3 N4 -136.84(13) . . . . ?
Cl2 Ru1 N3 N4 -44.68(13) . . . . ?
C6 N3 N4 C8 -0.2(2) . . . . ?
Ru1 N3 N4 C8 173.68(13) . . . . ?
N1 N2 C1 C2 -0.7(2) . . . . ?
N1 N2 C1 C4 179.72(18) . . . . ?
N2 C1 C2 C3 0.4(2) . . . . ?
C4 C1 C2 C3 179.9(2) . . . . ?
N2 N1 C3 C2 -0.4(2) . . . . ?
Ru1 N1 C3 C2 173.66(15) . . . . ?
N2 N1 C3 C5 178.8(2) . . . . ?
Ru1 N1 C3 C5 -7.1(3) . . . . ?
C1 C2 C3 N1 0.0(2) . . . . ?
C1 C2 C3 C5 -179.2(2) . . . . ?
N4 N3 C6 C7 0.1(2) . . . . ?
Ru1 N3 C6 C7 -172.44(14) . . . . ?
N4 N3 C6 C9 -178.84(18) . . . . ?
Ru1 N3 C6 C9 8.6(3) . . . . ?
N3 C6 C7 C8 0.0(2) . . . . ?
C9 C6 C7 C8 178.94(19) . . . . ?
N3 N4 C8 C7 0.2(2) . . . . ?
N3 N4 C8 C10 -178.76(19) . . . . ?
C6 C7 C8 N4 -0.1(2) . . . . ?
C6 C7 C8 C10 178.7(2) . . . . ?
O1 S1 C11 C12 -81.7(2) . . . . ?
C14 S1 C11 C12 28.0(2) . . . . ?
Ru1 S1 C11 C12 147.86(16) . . . . ?
S1 C11 C12 C13 -47.7(3) . . . . ?
C11 C12 C13 C14 48.2(3) . . . . ?
C12 C13 C14 S1 -26.3(3) . . . . ?
O1 S1 C14 C13 108.12(18) . . . . ?
C11 S1 C14 C13 -1.33(19) . . . . ?
Ru1 S1 C14 C13 -120.82(16) . . . . ?
N7 Ru2 S2 O2 7.37(9) . . . . ?
N5 Ru2 S2 O2 144.0(18) . . . . ?
Cl6 Ru2 S2 O2 97.59(8) . . . . ?
Cl4 Ru2 S2 O2 -82.25(8) . . . . ?
Cl5 Ru2 S2 O2 -170.95(8) . . . . ?
N7 Ru2 S2 C25 -118.99(10) . . . . ?
N5 Ru2 S2 C25 17.6(18) . . . . ?
Cl6 Ru2 S2 C25 -28.77(9) . . . . ?
Cl4 Ru2 S2 C25 151.39(9) . . . . ?
Cl5 Ru2 S2 C25 62.69(9) . . . . ?
N7 Ru2 S2 C28 132.55(12) . . . . ?
N5 Ru2 S2 C28 -90.9(18) . . . . ?
Cl6 Ru2 S2 C28 -137.23(11) . . . . ?
Cl4 Ru2 S2 C28 42.93(11) . . . . ?
Cl5 Ru2 S2 C28 -45.77(11) . . . . ?
N7 Ru2 N5 C17 49.6(2) . . . . ?
S2 Ru2 N5 C17 -87.0(18) . . . . ?
Cl6 Ru2 N5 C17 -40.66(19) . . . . ?
Cl4 Ru2 N5 C17 139.23(19) . . . . ?
Cl5 Ru2 N5 C17 -132.07(19) . . . . ?
N7 Ru2 N5 N6 -128.13(15) . . . . ?
S2 Ru2 N5 N6 95.2(18) . . . . ?
Cl6 Ru2 N5 N6 141.56(14) . . . . ?
Cl4 Ru2 N5 N6 -38.55(14) . . . . ?
Cl5 Ru2 N5 N6 50.15(14) . . . . ?
C17 N5 N6 C15 0.0(2) . . . . ?
Ru2 N5 N6 C15 178.37(14) . . . . ?
N5 Ru2 N7 C22 40.9(2) . . . . ?
S2 Ru2 N7 C22 -140.04(19) . . . . ?
Cl6 Ru2 N7 C22 131.36(19) . . . . ?
Cl4 Ru2 N7 C22 -51.52(19) . . . . ?
Cl5 Ru2 N7 C22 1.1(12) . . . . ?
N5 Ru2 N7 N8 -130.22(15) . . . . ?
S2 Ru2 N7 N8 48.81(15) . . . . ?
Cl6 Ru2 N7 N8 -39.78(14) . . . . ?
Cl4 Ru2 N7 N8 137.33(14) . . . . ?
Cl5 Ru2 N7 N8 -170.1(10) . . . . ?
C22 N7 N8 C20 -0.5(2) . . . . ?
Ru2 N7 N8 C20 172.79(14) . . . . ?
N5 N6 C15 C16 0.1(2) . . . . ?
N5 N6 C15 C18 -179.91(19) . . . . ?
N6 C15 C16 C17 -0.1(2) . . . . ?
C18 C15 C16 C17 179.8(2) . . . . ?
N6 N5 C17 C16 -0.1(2) . . . . ?
Ru2 N5 C17 C16 -178.12(15) . . . . ?
N6 N5 C17 C19 178.5(2) . . . . ?
Ru2 N5 C17 C19 0.5(3) . . . . ?
C15 C16 C17 N5 0.2(3) . . . . ?
C15 C16 C17 C19 -178.4(2) . . . . ?
N7 N8 C20 C21 0.7(2) . . . . ?
N7 N8 C20 C23 -178.82(19) . . . . ?
N8 C20 C21 C22 -0.7(2) . . . . ?
C23 C20 C21 C22 178.8(2) . . . . ?
N8 N7 C22 C21 0.0(2) . . . . ?
Ru2 N7 C22 C21 -172.05(15) . . . . ?
N8 N7 C22 C24 176.9(2) . . . . ?
Ru2 N7 C22 C24 4.8(3) . . . . ?
C20 C21 C22 N7 0.4(3) . . . . ?
C20 C21 C22 C24 -176.5(2) . . . . ?
O2 S2 C25 C26 77.20(17) . . . . ?
C28 S2 C25 C26 -31.34(18) . . . . ?
Ru2 S2 C25 C26 -151.88(13) . . . . ?
S2 C25 C26 C27 49.3(3) . . . . ?
C25 C26 C27 C28 -47.0(4) . . . . ?
C26 C27 C28 S2 23.0(4) . . . . ?
O2 S2 C28 C27 -103.4(2) . . . . ?
C25 S2 C28 C27 5.2(2) . . . . ?
Ru2 S2 C28 C27 126.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl3 0.831(17) 2.70(3) 3.1439(17) 115(2) .
N2 H2N Cl2 0.831(17) 2.71(2) 3.4080(17) 143(2) 7_544
N4 H4N O1 0.866(17) 2.04(2) 2.770(2) 142(2) 8_454
N4 H4N Cl1 0.866(17) 2.82(3) 3.3459(18) 120(2) .
N6 H6N O2 0.823(17) 2.07(2) 2.759(2) 141(3) 4_464
N6 H6N Cl4 0.823(17) 2.90(3) 3.3099(18) 113(2) .
N8 H8N Cl5 0.824(17) 2.64(2) 3.3763(18) 150(3) 3_655
N8 H8N Cl6 0.824(17) 2.82(3) 3.2230(18) 112(2) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.091

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.444 233 96 ' '
2 0.000 0.500 0.694 233 96 ' '
3 0.500 0.500 0.944 233 96 ' '
4 0.500 0.000 0.194 233 96 ' '
_platon_squeeze_details          
;
The 384 electrons per cell removed by SQUEEZE correspond to 7.68
molecules of disordered hexane per cell, or 0.48 per Ru complex.
The solvent is included in the formula, FW, density, etc., but is
not in the model.
;
# END OF CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_VM022
_database_code_depnum_ccdc_archive 'CCDC 1501022'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H24 Cl3 N2 O2 Ru S2'
_chemical_formula_sum            'C13 H24 Cl3 N2 O2 Ru S2'
_chemical_formula_weight         511.88

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5892(3)
_cell_length_b                   9.0424(3)
_cell_length_c                   13.8651(5)
_cell_angle_alpha                100.203(2)
_cell_angle_beta                 101.533(2)
_cell_angle_gamma                109.326(2)
_cell_volume                     960.57(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    8398
_cell_measurement_theta_min      4.15
_cell_measurement_theta_max      36.27

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14755
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         36.28
_reflns_number_total             9032
_reflns_number_gt                8063
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.8454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9032
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.289364(13) 0.442583(12) 0.739556(8) 0.00796(3) Uani 1 1 d . . .
S1 S 0.41580(4) 0.67463(4) 0.69687(2) 0.00987(5) Uani 1 1 d . . .
S2 S 0.66172(4) 0.43882(4) 0.75911(3) 0.01099(6) Uani 1 1 d . . .
Cl1 Cl 0.29251(4) 0.28514(4) 0.58717(2) 0.01246(6) Uani 1 1 d . . .
Cl2 Cl 0.02384(4) 0.45198(4) 0.66572(3) 0.01376(6) Uani 1 1 d . . .
Cl3 Cl 0.31370(4) 0.60057(4) 0.90130(3) 0.01359(6) Uani 1 1 d . . .
O1 O 0.60358(14) 0.75997(14) 0.74322(9) 0.0166(2) Uani 1 1 d . . .
O2 O 0.51667(13) 0.43128(13) 0.81208(8) 0.01220(17) Uani 1 1 d . . .
N1 N 0.18008(15) 0.22754(14) 0.78549(9) 0.01059(18) Uani 1 1 d . . .
N2 N 0.25956(16) 0.22171(15) 0.87973(9) 0.0123(2) Uani 1 1 d . . .
H2N H 0.347(3) 0.296(3) 0.9155(18) 0.015 Uiso 1 1 d . . .
C1 C 0.04627(17) 0.08502(17) 0.74581(11) 0.0117(2) Uani 1 1 d . . .
C2 C 0.04143(19) -0.01019(18) 0.81613(12) 0.0143(2) Uani 1 1 d . . .
H2 H -0.0407 -0.1158 0.8074 0.017 Uiso 1 1 calc R . .
C3 C 0.17959(19) 0.08021(18) 0.90031(11) 0.0141(2) Uani 1 1 d . . .
C4 C -0.07305(19) 0.03679(19) 0.64133(12) 0.0157(2) Uani 1 1 d . . .
H4A H -0.0612 0.1335 0.6161 0.024 Uiso 1 1 calc R . .
H4B H -0.1916 -0.0149 0.6438 0.024 Uiso 1 1 calc R . .
H4C H -0.0448 -0.0398 0.5955 0.024 Uiso 1 1 calc R . .
C5 C 0.2458(2) 0.0419(2) 0.99715(13) 0.0220(3) Uani 1 1 d . . .
H5A H 0.3200 -0.0180 0.9863 0.033 Uiso 1 1 calc R . .
H5B H 0.1490 -0.0246 1.0178 0.033 Uiso 1 1 calc R . .
H5C H 0.3119 0.1432 1.0508 0.033 Uiso 1 1 calc R . .
C6 C 0.3703(2) 0.65458(18) 0.56114(11) 0.0152(2) Uani 1 1 d . . .
H6A H 0.4630 0.6359 0.5347 0.018 Uiso 1 1 calc R . .
H6B H 0.2600 0.5635 0.5239 0.018 Uiso 1 1 calc R . .
C7 C 0.3608(2) 0.81631(19) 0.55039(12) 0.0173(3) Uani 1 1 d . . .
H7A H 0.3093 0.8093 0.4783 0.021 Uiso 1 1 calc R . .
H7B H 0.4767 0.9037 0.5745 0.021 Uiso 1 1 calc R . .
C8 C 0.2475(2) 0.8491(2) 0.61674(14) 0.0190(3) Uani 1 1 d . . .
H8A H 0.1263 0.7746 0.5845 0.023 Uiso 1 1 calc R . .
H8B H 0.2542 0.9623 0.6256 0.023 Uiso 1 1 calc R . .
C9 C 0.3145(2) 0.82089(18) 0.72017(12) 0.0159(2) Uani 1 1 d . . .
H9A H 0.2187 0.7775 0.7498 0.019 Uiso 1 1 calc R . .
H9B H 0.3991 0.9241 0.7683 0.019 Uiso 1 1 calc R . .
C10 C 0.84365(18) 0.49916(18) 0.87023(11) 0.0142(2) Uani 1 1 d . . .
H10A H 0.9488 0.5706 0.8577 0.017 Uiso 1 1 calc R . .
H10B H 0.8231 0.5598 0.9300 0.017 Uiso 1 1 calc R . .
C11 C 0.86649(18) 0.34477(19) 0.89118(11) 0.0148(2) Uani 1 1 d . . .
H11A H 0.9644 0.3319 0.8683 0.018 Uiso 1 1 calc R . .
H11B H 0.8903 0.3529 0.9652 0.018 Uiso 1 1 calc R . .
C12 C 0.70081(19) 0.19882(18) 0.83280(11) 0.0144(2) Uani 1 1 d . . .
H12A H 0.7221 0.0968 0.8239 0.017 Uiso 1 1 calc R . .
H12B H 0.6119 0.1903 0.8696 0.017 Uiso 1 1 calc R . .
C13 C 0.64440(19) 0.23089(18) 0.73014(11) 0.0145(2) Uani 1 1 d . . .
H13A H 0.5245 0.1567 0.6936 0.017 Uiso 1 1 calc R . .
H13B H 0.7198 0.2153 0.6871 0.017 Uiso 1 1 calc R . .


_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 O2 2.0535(10) . ?
Ru1 N1 2.1301(12) . ?
Ru1 S1 2.2631(3) . ?
Ru1 Cl1 2.3397(3) . ?
Ru1 Cl2 2.3414(3) . ?
Ru1 Cl3 2.3652(3) . ?
S1 O1 1.4818(11) . ?
S1 C6 1.8069(15) . ?
S1 C9 1.8254(15) . ?
S2 O2 1.5568(11) . ?
S2 C13 1.8006(15) . ?
S2 C10 1.8134(15) . ?
N1 C1 1.3417(18) . ?
N1 N2 1.3666(17) . ?
N2 C3 1.3476(19) . ?
N2 H2N 0.81(2) . ?
C1 C2 1.408(2) . ?
C1 C4 1.492(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C5 1.496(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.523(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.541(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.519(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 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
O2 Ru1 N1 83.05(4) . . ?
O2 Ru1 S1 94.69(3) . . ?
N1 Ru1 S1 177.44(3) . . ?
O2 Ru1 Cl1 89.65(3) . . ?
N1 Ru1 Cl1 89.94(3) . . ?
S1 Ru1 Cl1 91.261(12) . . ?
O2 Ru1 Cl2 176.37(3) . . ?
N1 Ru1 Cl2 94.39(3) . . ?
S1 Ru1 Cl2 87.810(13) . . ?
Cl1 Ru1 Cl2 92.922(13) . . ?
O2 Ru1 Cl3 84.45(3) . . ?
N1 Ru1 Cl3 89.57(3) . . ?
S1 Ru1 Cl3 89.009(13) . . ?
Cl1 Ru1 Cl3 174.096(13) . . ?
Cl2 Ru1 Cl3 92.982(13) . . ?
O1 S1 C6 108.46(7) . . ?
O1 S1 C9 108.21(7) . . ?
C6 S1 C9 94.18(7) . . ?
O1 S1 Ru1 116.31(5) . . ?
C6 S1 Ru1 114.39(5) . . ?
C9 S1 Ru1 112.99(5) . . ?
O2 S2 C13 102.33(7) . . ?
O2 S2 C10 100.00(6) . . ?
C13 S2 C10 92.72(7) . . ?
S2 O2 Ru1 122.04(6) . . ?
C1 N1 N2 105.69(11) . . ?
C1 N1 Ru1 137.10(10) . . ?
N2 N1 Ru1 117.21(9) . . ?
C3 N2 N1 111.93(12) . . ?
C3 N2 H2N 126.9(17) . . ?
N1 N2 H2N 121.2(17) . . ?
N1 C1 C2 109.60(12) . . ?
N1 C1 C4 123.85(13) . . ?
C2 C1 C4 126.52(13) . . ?
C3 C2 C1 106.42(12) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N2 C3 C2 106.36(13) . . ?
N2 C3 C5 122.12(14) . . ?
C2 C3 C5 131.47(14) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 S1 104.13(10) . . ?
C7 C6 H6A 110.9 . . ?
S1 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
S1 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C6 C7 C8 105.22(12) . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 107.00(13) . . ?
C7 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 S1 106.81(11) . . ?
C8 C9 H9A 110.4 . . ?
S1 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
S1 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 S2 108.37(10) . . ?
C11 C10 H10A 110.0 . . ?
S2 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
S2 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C12 C11 C10 108.26(11) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C13 C12 C11 105.20(12) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C12 C13 S2 105.33(10) . . ?
C12 C13 H13A 110.7 . . ?
S2 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
S2 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru1 S1 O1 -9.46(6) . . . . ?
Cl1 Ru1 S1 O1 -99.21(6) . . . . ?
Cl2 Ru1 S1 O1 167.91(6) . . . . ?
Cl3 Ru1 S1 O1 74.89(6) . . . . ?
O2 Ru1 S1 C6 118.28(7) . . . . ?
Cl1 Ru1 S1 C6 28.52(6) . . . . ?
Cl2 Ru1 S1 C6 -64.35(6) . . . . ?
Cl3 Ru1 S1 C6 -157.38(6) . . . . ?
O2 Ru1 S1 C9 -135.51(7) . . . . ?
Cl1 Ru1 S1 C9 134.74(6) . . . . ?
Cl2 Ru1 S1 C9 41.86(6) . . . . ?
Cl3 Ru1 S1 C9 -51.16(6) . . . . ?
C13 S2 O2 Ru1 -105.21(8) . . . . ?
C10 S2 O2 Ru1 159.75(7) . . . . ?
N1 Ru1 O2 S2 127.97(8) . . . . ?
S1 Ru1 O2 S2 -53.24(7) . . . . ?
Cl1 Ru1 O2 S2 37.99(7) . . . . ?
Cl3 Ru1 O2 S2 -141.79(7) . . . . ?
O2 Ru1 N1 C1 -141.16(14) . . . . ?
Cl1 Ru1 N1 C1 -51.50(14) . . . . ?
Cl2 Ru1 N1 C1 41.42(14) . . . . ?
Cl3 Ru1 N1 C1 134.38(14) . . . . ?
O2 Ru1 N1 N2 38.46(10) . . . . ?
Cl1 Ru1 N1 N2 128.12(9) . . . . ?
Cl2 Ru1 N1 N2 -138.95(9) . . . . ?
Cl3 Ru1 N1 N2 -46.00(9) . . . . ?
C1 N1 N2 C3 -0.09(16) . . . . ?
Ru1 N1 N2 C3 -179.83(10) . . . . ?
N2 N1 C1 C2 0.41(15) . . . . ?
Ru1 N1 C1 C2 -179.94(11) . . . . ?
N2 N1 C1 C4 -177.71(13) . . . . ?
Ru1 N1 C1 C4 1.9(2) . . . . ?
N1 C1 C2 C3 -0.57(17) . . . . ?
C4 C1 C2 C3 177.49(14) . . . . ?
N1 N2 C3 C2 -0.26(17) . . . . ?
N1 N2 C3 C5 177.65(14) . . . . ?
C1 C2 C3 N2 0.49(17) . . . . ?
C1 C2 C3 C5 -177.14(17) . . . . ?
O1 S1 C6 C7 -83.71(11) . . . . ?
C9 S1 C6 C7 27.07(11) . . . . ?
Ru1 S1 C6 C7 144.66(9) . . . . ?
S1 C6 C7 C8 -46.80(14) . . . . ?
C6 C7 C8 C9 48.18(16) . . . . ?
C7 C8 C9 S1 -27.08(15) . . . . ?
O1 S1 C9 C8 110.81(11) . . . . ?
C6 S1 C9 C8 -0.18(12) . . . . ?
Ru1 S1 C9 C8 -118.91(9) . . . . ?
O2 S2 C10 C11 93.76(10) . . . . ?
C13 S2 C10 C11 -9.26(11) . . . . ?
S2 C10 C11 C12 -16.60(14) . . . . ?
C10 C11 C12 C13 40.50(15) . . . . ?
C11 C12 C13 S2 -46.74(13) . . . . ?
O2 S2 C13 C12 -68.28(10) . . . . ?
C10 S2 C13 C12 32.58(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.81(2) 2.44(2) 2.8347(16) 110.9(19) .

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.115
# END OF CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_VM017
_database_code_depnum_ccdc_archive 'CCDC 1501021'
_audit_update_record             
;
2016-08-25 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H20 Cl3 N2 O2 Ru S2'
_chemical_formula_sum            'C11 H20 Cl3 N2 O2 Ru S2'
_chemical_formula_weight         483.83

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3555(2)
_cell_length_b                   12.0349(3)
_cell_length_c                   14.0087(3)
_cell_angle_alpha                89.232(2)
_cell_angle_beta                 88.378(2)
_cell_angle_gamma                84.082(2)
_cell_volume                     1735.77(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      41.12

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.8687
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            121671
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         41.24
_reflns_number_total             22936
_reflns_number_gt                20434
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0345P)²+2.6965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22936
_refine_ls_number_parameters     410
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.260841(9) 0.271973(8) 0.463775(7) 0.01064(2) Uani 1 1 d . . .
Cl1 Cl 0.20227(3) 0.45817(3) 0.50853(3) 0.02159(6) Uani 1 1 d . . .
Cl2 Cl 0.20331(5) 0.31082(5) 0.30721(3) 0.03261(10) Uani 1 1 d . . .
Cl3 Cl 0.32214(4) 0.08408(3) 0.43191(5) 0.03525(12) Uani 1 1 d . . .
S1 S 0.46247(3) 0.31449(3) 0.42297(2) 0.01329(5) Uani 1 1 d . A .
S2 S 0.40077(3) 0.27479(3) 0.66585(3) 0.01539(5) Uani 1 1 d . B .
O1 O 0.55624(10) 0.30897(11) 0.50150(9) 0.0211(2) Uani 1 1 d . . .
O2 O 0.29064(11) 0.23507(11) 0.60571(9) 0.0227(2) Uani 1 1 d . . .
N1 N 0.07220(10) 0.23202(9) 0.49944(8) 0.01291(15) Uani 1 1 d . . .
N2 N -0.03421(11) 0.30474(10) 0.48981(9) 0.01531(17) Uani 1 1 d D . .
H2N H -0.025(2) 0.3714(15) 0.4713(17) 0.018 Uiso 1 1 d D . .
C1 C -0.14260(13) 0.25905(12) 0.51761(12) 0.0189(2) Uani 1 1 d . . .
H1 H -0.2288 0.2947 0.5176 0.023 Uiso 1 1 calc R . .
C2 C -0.10492(14) 0.15043(13) 0.54613(13) 0.0213(2) Uani 1 1 d . . .
H2 H -0.1589 0.0963 0.5693 0.026 Uiso 1 1 calc R . .
C3 C 0.03054(14) 0.13776(12) 0.53333(12) 0.0193(2) Uani 1 1 d . . .
H3 H 0.0849 0.0713 0.5469 0.023 Uiso 1 1 calc R . .
C4 C 0.54071(19) 0.23348(15) 0.32577(14) 0.0277(3) Uani 1 1 d D . .
H4A H 0.5817 0.1605 0.3490 0.033 Uiso 0.497(4) 1 calc PR A 1
H4B H 0.4778 0.2205 0.2762 0.033 Uiso 0.497(4) 1 calc PR A 1
H4C H 0.6203 0.1889 0.3477 0.033 Uiso 0.503(4) 1 d PR A 2
H4D H 0.4814 0.1820 0.3008 0.033 Uiso 0.503(4) 1 d PR A 2
C5A C 0.6444(4) 0.3076(3) 0.2863(3) 0.0274(5) Uani 0.497(4) 1 d PD A 1
H5A1 H 0.7246 0.2942 0.3234 0.033 Uiso 0.497(4) 1 calc PR A 1
H5A2 H 0.6662 0.2899 0.2186 0.033 Uiso 0.497(4) 1 calc PR A 1
C5B C 0.5737(4) 0.3168(3) 0.2487(2) 0.0274(5) Uani 0.503(4) 1 d PD A 2
H5B1 H 0.5040 0.3259 0.2014 0.033 Uiso 0.503(4) 1 calc PR A 2
H5B2 H 0.6560 0.2894 0.2151 0.033 Uiso 0.503(4) 1 calc PR A 2
C6 C 0.5874(2) 0.42827(18) 0.29543(17) 0.0357(5) Uani 1 1 d D . .
H6A H 0.6557 0.4728 0.3178 0.043 Uiso 0.497(4) 1 calc PR A 1
H6B H 0.5623 0.4570 0.2313 0.043 Uiso 0.497(4) 1 calc PR A 1
H6C H 0.6690 0.4254 0.3310 0.043 Uiso 0.503(4) 1 d PR A 2
H6D H 0.5869 0.4888 0.2468 0.043 Uiso 0.503(4) 1 d PR A 2
C7 C 0.47086(15) 0.44652(12) 0.36245(11) 0.0188(2) Uani 1 1 d . A .
H7A H 0.3909 0.4677 0.3265 0.023 Uiso 1 1 calc R . .
H7B H 0.4821 0.5061 0.4086 0.023 Uiso 1 1 calc R . .
C8 C 0.51936(16) 0.15416(13) 0.67072(12) 0.0219(2) Uani 1 1 d . B .
H8A H 0.5335 0.1200 0.6069 0.026 Uiso 1 1 calc R . .
H8B H 0.6033 0.1753 0.6929 0.026 Uiso 1 1 calc R . .
C9 C 0.4640(2) 0.07371(14) 0.74041(15) 0.0289(3) Uani 1 1 d D . .
H9A H 0.3927 0.0380 0.7116 0.035 Uiso 0.837(4) 1 calc PR B 1
H9B H 0.5320 0.0148 0.7604 0.035 Uiso 0.837(4) 1 calc PR B 1
H9C H 0.5285 0.0531 0.7901 0.035 Uiso 0.163(4) 1 d PR B 2
H9D H 0.4500 0.0048 0.7060 0.035 Uiso 0.163(4) 1 d PR B 2
C10A C 0.4144(2) 0.14394(17) 0.82350(14) 0.0228(3) Uani 0.837(4) 1 d PD B 1
H10A H 0.4880 0.1644 0.8609 0.027 Uiso 0.837(4) 1 calc PR B 1
H10B H 0.3583 0.1018 0.8658 0.027 Uiso 0.837(4) 1 calc PR B 1
C10B C 0.3258(9) 0.1235(7) 0.7919(7) 0.0228(3) Uani 0.163(4) 1 d PD B 2
H10C H 0.2504 0.1026 0.7568 0.027 Uiso 0.163(4) 1 calc PR B 2
H10D H 0.3191 0.0977 0.8591 0.027 Uiso 0.163(4) 1 calc PR B 2
C11 C 0.33668(15) 0.24943(14) 0.78523(11) 0.0211(2) Uani 1 1 d D . .
H11A H 0.3464 0.3137 0.8268 0.025 Uiso 0.837(4) 1 calc PR B 1
H11B H 0.2434 0.2385 0.7832 0.025 Uiso 0.837(4) 1 calc PR B 1
H11C H 0.3959 0.2725 0.8338 0.025 Uiso 0.163(4) 1 d PR B 2
H11D H 0.2504 0.2920 0.7951 0.025 Uiso 0.163(4) 1 d PR B 2
Ru2 Ru 0.263503(9) 0.712337(8) 0.040549(7) 0.01079(2) Uani 1 1 d . C .
Cl4 Cl 0.29004(3) 0.54602(3) -0.04634(2) 0.01654(5) Uani 1 1 d . . .
Cl5 Cl 0.37055(3) 0.62709(3) 0.16954(2) 0.01914(6) Uani 1 1 d . . .
Cl6 Cl 0.23133(3) 0.88740(3) 0.11618(3) 0.01915(6) Uani 1 1 d . . .
S3 S 0.07316(3) 0.66621(3) 0.10471(2) 0.01346(5) Uani 1 1 d . . .
O3 O -0.04469(11) 0.70516(12) 0.05122(9) 0.0239(2) Uani 1 1 d . . .
O4 O 0.18460(10) 0.79091(9) -0.07878(7) 0.01634(16) Uani 1 1 d D . .
N3 N 0.44094(11) 0.75596(10) -0.01812(9) 0.01526(17) Uani 1 1 d . . .
N4 N 0.55210(11) 0.68690(10) -0.01768(9) 0.01636(18) Uani 1 1 d D C .
H4N H 0.547(3) 0.6214(15) 0.0044(17) 0.020 Uiso 1 1 d D . .
C12 C 0.65309(14) 0.73764(13) -0.05329(13) 0.0215(3) Uani 1 1 d . . .
H12 H 0.7407 0.7058 -0.0594 0.026 Uiso 1 1 calc R C .
C13 C 0.60523(15) 0.84505(15) -0.07932(15) 0.0263(3) Uani 1 1 d . C .
H13 H 0.6523 0.9018 -0.1068 0.032 Uiso 1 1 calc R . .
C14 C 0.47214(15) 0.85181(13) -0.05624(14) 0.0243(3) Uani 1 1 d . C .
H14 H 0.4124 0.9160 -0.0664 0.029 Uiso 1 1 calc R . .
C15 C 0.04603(15) 0.70830(14) 0.22859(10) 0.0194(2) Uani 1 1 d . . .
H15A H 0.1264 0.7327 0.2544 0.023 Uiso 1 1 calc R . .
H15B H -0.0235 0.7711 0.2334 0.023 Uiso 1 1 calc R . .
C16 C 0.00600(17) 0.60647(16) 0.28486(11) 0.0233(3) Uani 1 1 d . . .
H16A H 0.0794 0.5729 0.3230 0.028 Uiso 1 1 calc R . .
H16B H -0.0679 0.6294 0.3291 0.028 Uiso 1 1 calc R . .
C17 C -0.03311(16) 0.52126(15) 0.21374(12) 0.0227(3) Uani 1 1 d . . .
H17A H -0.0327 0.4464 0.2440 0.027 Uiso 1 1 calc R . .
H17B H -0.1209 0.5442 0.1896 0.027 Uiso 1 1 calc R . .
C18 C 0.06872(15) 0.52006(12) 0.13294(10) 0.0184(2) Uani 1 1 d . . .
H18A H 0.0425 0.4787 0.0772 0.022 Uiso 1 1 calc R . .
H18B H 0.1543 0.4858 0.1542 0.022 Uiso 1 1 calc R . .
S4 S 0.06019(4) 0.87580(3) -0.07405(3) 0.01435(8) Uani 0.8110(15) 1 d PD C 1
C19 C 0.1129(2) 0.99320(17) -0.1402(2) 0.0323(5) Uani 0.8110(15) 1 d PD C 1
H19A H 0.0549 1.0618 -0.1254 0.039 Uiso 0.8110(15) 1 calc PR C 1
H19B H 0.2025 1.0054 -0.1232 0.039 Uiso 0.8110(15) 1 calc PR C 1
C20 C 0.1084(7) 0.9672(3) -0.2420(3) 0.085(2) Uani 0.8110(15) 1 d PD C 1
H20A H 0.0755 1.0359 -0.2770 0.102 Uiso 0.8110(15) 1 calc PR C 1
H20B H 0.1979 0.9448 -0.2662 0.102 Uiso 0.8110(15) 1 calc PR C 1
C21 C 0.0277(5) 0.8792(7) -0.2635(2) 0.090(2) Uani 0.8110(15) 1 d PD C 1
H21A H 0.0805 0.8185 -0.2982 0.108 Uiso 0.8110(15) 1 calc PR C 1
H21B H -0.0434 0.9094 -0.3053 0.108 Uiso 0.8110(15) 1 calc PR C 1
C22 C -0.02910(18) 0.83296(19) -0.17266(15) 0.0222(3) Uani 0.8110(15) 1 d PD C
1
H22A H -0.0228 0.7504 -0.1752 0.027 Uiso 0.8110(15) 1 calc PR C 1
H22B H -0.1219 0.8616 -0.1650 0.027 Uiso 0.8110(15) 1 calc PR C 1
S4A S 0.07013(18) 0.75328(16) -0.14077(13) 0.0164(3) Uiso 0.1890(15) 1 d PD C 2
C19A C -0.0341(7) 0.8829(6) -0.1475(5) 0.0164(3) Uiso 0.1890(15) 1 d PD C 2
H19C H -0.1270 0.8699 -0.1447 0.020 Uiso 0.1890(15) 1 calc PR C 2
H19D H -0.0170 0.9342 -0.0958 0.020 Uiso 0.1890(15) 1 calc PR C 2
C20A C 0.0067(8) 0.9287(6) -0.2475(6) 0.0164(3) Uiso 0.1890(15) 1 d PD C 2
H20C H -0.0533 0.9056 -0.2956 0.020 Uiso 0.1890(15) 1 calc PR C 2
H20D H -0.0031 1.0114 -0.2459 0.020 Uiso 0.1890(15) 1 calc PR C 2
C21A C 0.1353(7) 0.8918(6) -0.2768(5) 0.0164(3) Uiso 0.1890(15) 1 d PD C 2
H21C H 0.2002 0.9197 -0.2351 0.020 Uiso 0.1890(15) 1 calc PR C 2
H21D H 0.1541 0.9117 -0.3442 0.020 Uiso 0.1890(15) 1 calc PR C 2
C22A C 0.1259(7) 0.7682(6) -0.2630(5) 0.0164(3) Uiso 0.1890(15) 1 d PD C 2
H22C H 0.2117 0.7252 -0.2738 0.020 Uiso 0.1890(15) 1 calc PR C 2
H22D H 0.0635 0.7416 -0.3075 0.020 Uiso 0.1890(15) 1 calc PR C 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 O2 2.0564(11) . ?
Ru1 N1 2.1044(11) . ?
Ru1 S1 2.2568(3) . ?
Ru1 Cl2 2.3179(4) . ?
Ru1 Cl3 2.3303(4) . ?
Ru1 Cl1 2.3491(3) . ?
S1 O1 1.4841(12) . ?
S1 C7 1.7998(14) . ?
S1 C4 1.8087(16) . ?
S2 O2 1.5545(11) . ?
S2 C8 1.8041(15) . ?
S2 C11 1.8154(16) . ?
N1 C3 1.3317(18) . ?
N1 N2 1.3434(15) . ?
N2 C1 1.3456(18) . ?
N2 H2N 0.854(16) . ?
C1 C2 1.382(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5B 1.519(4) . ?
C4 C5A 1.551(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5A C6 1.516(4) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C5B C6 1.522(4) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6 C7 1.508(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10A 1.495(3) . ?
C9 C10B 1.645(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10A C11 1.530(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B C11 1.532(9) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
Ru2 O4 2.0571(10) . ?
Ru2 N3 2.1046(11) . ?
Ru2 S3 2.2613(3) . ?
Ru2 Cl5 2.3186(3) . ?
Ru2 Cl4 2.3445(3) . ?
Ru2 Cl6 2.3596(4) . ?
S3 O3 1.4815(12) . ?
S3 C18 1.8026(15) . ?
S3 C15 1.8204(14) . ?
O4 S4 1.5600(11) . ?
O4 S4A 1.595(2) . ?
N3 C14 1.3307(19) . ?
N3 N4 1.3487(16) . ?
N4 C12 1.3452(19) . ?
N4 H4N 0.849(16) . ?
C12 C13 1.384(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.535(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.524(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
S4 C22 1.7941(19) . ?
S4 C19 1.803(2) . ?
C19 C20 1.468(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.455(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
S4A C22A 1.804(7) . ?
S4A C19A 1.806(7) . ?
C19A C20A 1.562(10) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21A 1.411(10) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.510(9) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 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
O2 Ru1 N1 82.61(4) . . ?
O2 Ru1 S1 98.29(3) . . ?
N1 Ru1 S1 179.06(3) . . ?
O2 Ru1 Cl2 173.66(3) . . ?
N1 Ru1 Cl2 91.07(3) . . ?
S1 Ru1 Cl2 88.031(15) . . ?
O2 Ru1 Cl3 87.78(4) . . ?
N1 Ru1 Cl3 89.19(3) . . ?
S1 Ru1 Cl3 90.569(13) . . ?
Cl2 Ru1 Cl3 92.71(2) . . ?
O2 Ru1 Cl1 87.74(4) . . ?
N1 Ru1 Cl1 90.38(3) . . ?
S1 Ru1 Cl1 89.933(12) . . ?
Cl2 Ru1 Cl1 91.77(2) . . ?
Cl3 Ru1 Cl1 175.51(2) . . ?
O1 S1 C7 107.24(7) . . ?
O1 S1 C4 106.78(9) . . ?
C7 S1 C4 94.25(8) . . ?
O1 S1 Ru1 115.82(5) . . ?
C7 S1 Ru1 115.62(5) . . ?
C4 S1 Ru1 114.75(6) . . ?
O2 S2 C8 103.81(8) . . ?
O2 S2 C11 99.85(7) . . ?
C8 S2 C11 93.03(8) . . ?
S2 O2 Ru1 125.52(7) . . ?
C3 N1 N2 106.13(11) . . ?
C3 N1 Ru1 130.83(9) . . ?
N2 N1 Ru1 123.04(8) . . ?
N1 N2 C1 111.48(11) . . ?
N1 N2 H2N 118.9(17) . . ?
C1 N2 H2N 129.5(17) . . ?
N2 C1 C2 107.12(12) . . ?
N2 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
C1 C2 C3 104.83(12) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N1 C3 C2 110.43(13) . . ?
N1 C3 H3 124.8 . . ?
C2 C3 H3 124.8 . . ?
C5B C4 S1 106.41(16) . . ?
C5A C4 S1 103.53(15) . . ?
C5A C4 H4A 111.1 . . ?
S1 C4 H4A 111.1 . . ?
C5A C4 H4B 111.1 . . ?
S1 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C5B C4 H4C 110.7 . . ?
S1 C4 H4C 110.5 . . ?
C5B C4 H4D 110.2 . . ?
S1 C4 H4D 110.4 . . ?
H4C C4 H4D 108.6 . . ?
C6 C5A C4 107.4(2) . . ?
C6 C5A H5A1 110.2 . . ?
C4 C5A H5A1 110.2 . . ?
C6 C5A H5A2 110.2 . . ?
C4 C5A H5A2 110.2 . . ?
H5A1 C5A H5A2 108.5 . . ?
C4 C5B C6 108.7(2) . . ?
C4 C5B H5B1 109.9 . . ?
C6 C5B H5B1 109.9 . . ?
C4 C5B H5B2 109.9 . . ?
C6 C5B H5B2 109.9 . . ?
H5B1 C5B H5B2 108.3 . . ?
C7 C6 C5A 114.70(18) . . ?
C7 C6 C5B 104.47(19) . . ?
C7 C6 H6A 108.6 . . ?
C5A C6 H6A 108.6 . . ?
C5B C6 H6A 140.0 . . ?
C7 C6 H6B 108.6 . . ?
C5A C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6C 110.7 . . ?
C7 C6 H6D 110.9 . . ?
H6C C6 H6D 108.9 . . ?
C6 C7 S1 104.92(12) . . ?
C6 C7 H7A 110.8 . . ?
S1 C7 H7A 110.8 . . ?
C6 C7 H7B 110.8 . . ?
S1 C7 H7B 110.8 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 S2 105.87(12) . . ?
C9 C8 H8A 110.6 . . ?
S2 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
S2 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C10A C9 C8 104.81(14) . . ?
C8 C9 C10B 113.7(3) . . ?
C10A C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10A C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
C8 C9 H9C 108.7 . . ?
C10B C9 H9C 109.3 . . ?
C8 C9 H9D 108.7 . . ?
C10B C9 H9D 108.6 . . ?
H9C C9 H9D 107.7 . . ?
C9 C10A C11 108.34(15) . . ?
C9 C10A H10A 110.0 . . ?
C11 C10A H10A 110.0 . . ?
C9 C10A H10B 110.0 . . ?
C11 C10A H10B 110.0 . . ?
H10A C10A H10B 108.4 . . ?
H10B C10A H11C 115.7 . . ?
C11 C10B C9 101.0(5) . . ?
C11 C10B H10C 111.6 . . ?
C9 C10B H10C 111.6 . . ?
C11 C10B H10D 111.6 . . ?
C9 C10B H10D 111.6 . . ?
H10C C10B H10D 109.4 . . ?
C10A C11 S2 106.92(12) . . ?
C10B C11 S2 105.8(4) . . ?
C10A C11 H11A 110.3 . . ?
S2 C11 H11A 110.3 . . ?
C10A C11 H11B 110.3 . . ?
S2 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C10B C11 H11C 110.8 . . ?
S2 C11 H11C 110.5 . . ?
C10B C11 H11D 110.6 . . ?
S2 C11 H11D 110.4 . . ?
H11C C11 H11D 108.7 . . ?
O4 Ru2 N3 84.51(4) . . ?
O4 Ru2 S3 95.75(3) . . ?
N3 Ru2 S3 179.53(4) . . ?
O4 Ru2 Cl5 174.85(3) . . ?
N3 Ru2 Cl5 90.34(3) . . ?
S3 Ru2 Cl5 89.395(12) . . ?
O4 Ru2 Cl4 88.13(3) . . ?
N3 Ru2 Cl4 89.60(3) . . ?
S3 Ru2 Cl4 90.798(12) . . ?
Cl5 Ru2 Cl4 91.636(14) . . ?
O4 Ru2 Cl6 87.16(3) . . ?
N3 Ru2 Cl6 89.41(3) . . ?
S3 Ru2 Cl6 90.211(13) . . ?
Cl5 Ru2 Cl6 93.011(14) . . ?
Cl4 Ru2 Cl6 175.254(13) . . ?
O3 S3 C18 108.29(7) . . ?
O3 S3 C15 108.28(8) . . ?
C18 S3 C15 93.26(7) . . ?
O3 S3 Ru2 115.99(5) . . ?
C18 S3 Ru2 115.20(5) . . ?
C15 S3 Ru2 113.40(5) . . ?
S4 O4 Ru2 122.70(6) . . ?
S4A O4 Ru2 127.33(9) . . ?
C14 N3 N4 105.92(11) . . ?
C14 N3 Ru2 130.60(10) . . ?
N4 N3 Ru2 123.37(9) . . ?
C12 N4 N3 111.52(12) . . ?
C12 N4 H4N 131.6(18) . . ?
N3 N4 H4N 116.8(18) . . ?
N4 C12 C13 107.05(13) . . ?
N4 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
C12 C13 C14 104.87(13) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
N3 C14 C13 110.64(13) . . ?
N3 C14 H14 124.7 . . ?
C13 C14 H14 124.7 . . ?
C16 C15 S3 107.23(10) . . ?
C16 C15 H15A 110.3 . . ?
S3 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
S3 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C17 C16 C15 108.42(12) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C18 C17 C16 104.99(12) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 S3 103.08(11) . . ?
C17 C18 H18A 111.1 . . ?
S3 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
S3 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
O4 S4 C22 101.82(8) . . ?
O4 S4 C19 101.73(9) . . ?
C22 S4 C19 92.36(11) . . ?
C20 C19 S4 107.28(19) . . ?
C20 C19 H19A 110.3 . . ?
S4 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
S4 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C19 114.6(3) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 110.5(3) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 S4 108.34(18) . . ?
C21 C22 H22A 110.0 . . ?
S4 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
S4 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O4 S4A C22A 104.5(3) . . ?
O4 S4A C19A 100.5(3) . . ?
C22A S4A C19A 91.7(3) . . ?
C20A C19A S4A 101.3(5) . . ?
C20A C19A H19C 111.5 . . ?
S4A C19A H19C 111.5 . . ?
C20A C19A H19D 111.5 . . ?
S4A C19A H19D 111.5 . . ?
H19C C19A H19D 109.3 . . ?
C21A C20A C19A 114.0(6) . . ?
C21A C20A H20C 108.8 . . ?
C19A C20A H20C 108.8 . . ?
C21A C20A H20D 108.8 . . ?
C19A C20A H20D 108.8 . . ?
H20C C20A H20D 107.7 . . ?
C20A C21A C22A 97.2(6) . . ?
C20A C21A H21C 112.3 . . ?
C22A C21A H21C 112.3 . . ?
C20A C21A H21D 112.3 . . ?
C22A C21A H21D 112.3 . . ?
H21C C21A H21D 109.9 . . ?
C21A C22A S4A 105.0(5) . . ?
C21A C22A H22C 110.8 . . ?
S4A C22A H22C 110.8 . . ?
C21A C22A H22D 110.8 . . ?
S4A C22A H22D 110.8 . . ?
H22C C22A H22D 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru1 S1 O1 -1.53(7) . . . . ?
Cl2 Ru1 S1 O1 177.94(6) . . . . ?
Cl3 Ru1 S1 O1 -89.37(6) . . . . ?
Cl1 Ru1 S1 O1 86.17(6) . . . . ?
O2 Ru1 S1 C7 -128.20(7) . . . . ?
Cl2 Ru1 S1 C7 51.27(6) . . . . ?
Cl3 Ru1 S1 C7 143.96(6) . . . . ?
Cl1 Ru1 S1 C7 -40.50(6) . . . . ?
O2 Ru1 S1 C4 123.65(9) . . . . ?
Cl2 Ru1 S1 C4 -56.87(8) . . . . ?
Cl3 Ru1 S1 C4 35.82(8) . . . . ?
Cl1 Ru1 S1 C4 -148.64(8) . . . . ?
C8 S2 O2 Ru1 -101.27(11) . . . . ?
C11 S2 O2 Ru1 163.11(10) . . . . ?
N1 Ru1 O2 S2 -159.09(11) . . . . ?
S1 Ru1 O2 S2 21.19(10) . . . . ?
Cl3 Ru1 O2 S2 111.44(10) . . . . ?
Cl1 Ru1 O2 S2 -68.41(10) . . . . ?
O2 Ru1 N1 C3 -60.40(14) . . . . ?
Cl2 Ru1 N1 C3 120.15(13) . . . . ?
Cl3 Ru1 N1 C3 27.46(13) . . . . ?
Cl1 Ru1 N1 C3 -148.07(13) . . . . ?
O2 Ru1 N1 N2 120.09(11) . . . . ?
Cl2 Ru1 N1 N2 -59.35(10) . . . . ?
Cl3 Ru1 N1 N2 -152.05(10) . . . . ?
Cl1 Ru1 N1 N2 32.42(10) . . . . ?
C3 N1 N2 C1 0.52(16) . . . . ?
Ru1 N1 N2 C1 -179.87(10) . . . . ?
N1 N2 C1 C2 -0.52(18) . . . . ?
N2 C1 C2 C3 0.31(18) . . . . ?
N2 N1 C3 C2 -0.31(18) . . . . ?
Ru1 N1 C3 C2 -179.88(11) . . . . ?
C1 C2 C3 N1 0.00(19) . . . . ?
O1 S1 C4 C5B -108.1(2) . . . . ?
C7 S1 C4 C5B 1.3(2) . . . . ?
Ru1 S1 C4 C5B 122.11(19) . . . . ?
O1 S1 C4 C5A -72.5(2) . . . . ?
C7 S1 C4 C5A 37.0(2) . . . . ?
Ru1 S1 C4 C5A 157.74(19) . . . . ?
C5B C4 C5A C6 64.3(4) . . . . ?
S1 C4 C5A C6 -35.1(3) . . . . ?
C5A C4 C5B C6 -64.7(3) . . . . ?
S1 C4 C5B C6 25.5(3) . . . . ?
C4 C5A C6 C7 16.8(4) . . . . ?
C4 C5A C6 C5B -62.9(3) . . . . ?
C4 C5B C6 C7 -46.3(3) . . . . ?
C4 C5B C6 C5A 66.3(3) . . . . ?
C5A C6 C7 S1 9.9(3) . . . . ?
C5B C6 C7 S1 45.4(2) . . . . ?
O1 S1 C7 C6 81.54(15) . . . . ?
C4 S1 C7 C6 -27.50(15) . . . . ?
Ru1 S1 C7 C6 -147.57(12) . . . . ?
O2 S2 C8 C9 -74.75(12) . . . . ?
C11 S2 C8 C9 26.17(13) . . . . ?
S2 C8 C9 C10A -45.28(16) . . . . ?
S2 C8 C9 C10B -3.8(4) . . . . ?
C8 C9 C10A C11 46.40(19) . . . . ?
C10B C9 C10A C11 -63.0(5) . . . . ?
C10A C9 C10B C11 59.4(4) . . . . ?
C8 C9 C10B C11 -25.4(6) . . . . ?
C9 C10A C11 C10B 68.3(5) . . . . ?
C9 C10A C11 S2 -26.59(17) . . . . ?
C9 C10B C11 C10A -54.8(4) . . . . ?
C9 C10B C11 S2 43.0(5) . . . . ?
O2 S2 C11 C10A 104.47(12) . . . . ?
C8 S2 C11 C10A -0.12(13) . . . . ?
O2 S2 C11 C10B 61.3(4) . . . . ?
C8 S2 C11 C10B -43.3(4) . . . . ?
O4 Ru2 S3 O3 -2.29(7) . . . . ?
Cl5 Ru2 S3 O3 177.89(7) . . . . ?
Cl4 Ru2 S3 O3 -90.48(7) . . . . ?
Cl6 Ru2 S3 O3 84.88(7) . . . . ?
O4 Ru2 S3 C18 125.69(6) . . . . ?
Cl5 Ru2 S3 C18 -54.14(5) . . . . ?
Cl4 Ru2 S3 C18 37.49(5) . . . . ?
Cl6 Ru2 S3 C18 -147.15(5) . . . . ?
O4 Ru2 S3 C15 -128.52(7) . . . . ?
Cl5 Ru2 S3 C15 51.65(6) . . . . ?
Cl4 Ru2 S3 C15 143.28(6) . . . . ?
Cl6 Ru2 S3 C15 -41.36(6) . . . . ?
N3 Ru2 O4 S4 -133.94(8) . . . . ?
S3 Ru2 O4 S4 45.66(7) . . . . ?
Cl4 Ru2 O4 S4 136.27(7) . . . . ?
Cl6 Ru2 O4 S4 -44.27(7) . . . . ?
N3 Ru2 O4 S4A 141.03(12) . . . . ?
S3 Ru2 O4 S4A -39.37(11) . . . . ?
Cl4 Ru2 O4 S4A 51.24(11) . . . . ?
Cl6 Ru2 O4 S4A -129.30(11) . . . . ?
O4 Ru2 N3 C14 45.59(16) . . . . ?
Cl5 Ru2 N3 C14 -134.62(16) . . . . ?
Cl4 Ru2 N3 C14 133.74(16) . . . . ?
Cl6 Ru2 N3 C14 -41.61(16) . . . . ?
O4 Ru2 N3 N4 -138.84(12) . . . . ?
Cl5 Ru2 N3 N4 40.95(11) . . . . ?
Cl4 Ru2 N3 N4 -50.68(11) . . . . ?
Cl6 Ru2 N3 N4 133.96(11) . . . . ?
C14 N3 N4 C12 0.97(19) . . . . ?
Ru2 N3 N4 C12 -175.53(11) . . . . ?
N3 N4 C12 C13 -0.7(2) . . . . ?
N4 C12 C13 C14 0.1(2) . . . . ?
N4 N3 C14 C13 -0.9(2) . . . . ?
Ru2 N3 C14 C13 175.26(13) . . . . ?
C12 C13 C14 N3 0.5(2) . . . . ?
O3 S3 C15 C16 98.79(12) . . . . ?
C18 S3 C15 C16 -11.69(12) . . . . ?
Ru2 S3 C15 C16 -130.99(9) . . . . ?
S3 C15 C16 C17 -15.85(16) . . . . ?
C15 C16 C17 C18 42.52(17) . . . . ?
C16 C17 C18 S3 -49.60(14) . . . . ?
O3 S3 C18 C17 -74.92(12) . . . . ?
C15 S3 C18 C17 35.54(11) . . . . ?
Ru2 S3 C18 C17 153.35(8) . . . . ?
S4A O4 S4 C22 -15.29(11) . . . . ?
Ru2 O4 S4 C22 -136.14(9) . . . . ?
S4A O4 S4 C19 -110.25(12) . . . . ?
Ru2 O4 S4 C19 128.90(11) . . . . ?
O4 S4 C19 C20 78.6(3) . . . . ?
C22 S4 C19 C20 -24.0(3) . . . . ?
S4 C19 C20 C21 18.9(6) . . . . ?
C19 C20 C21 C22 -1.9(8) . . . . ?
C20 C21 C22 S4 -16.1(6) . . . . ?
O4 S4 C22 C21 -79.3(4) . . . . ?
C19 S4 C22 C21 23.2(4) . . . . ?
S4 O4 S4A C22A 110.2(3) . . . . ?
Ru2 O4 S4A C22A -135.1(2) . . . . ?
S4 O4 S4A C19A 15.7(2) . . . . ?
Ru2 O4 S4A C19A 130.4(2) . . . . ?
O4 S4A C19A C20A 97.9(5) . . . . ?
C22A S4A C19A C20A -7.3(5) . . . . ?
S4A C19A C20A C21A -27.1(8) . . . . ?
C19A C20A C21A C22A 52.9(8) . . . . ?
C20A C21A C22A S4A -54.7(6) . . . . ?
O4 S4A C22A C21A -64.4(5) . . . . ?
C19A S4A C22A C21A 37.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N Cl1 0.854(16) 2.62(2) 3.1854(12) 125(2) 2_566
N4 H4N Cl4 0.849(16) 2.56(2) 3.2257(12) 136(2) 2_665

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.044
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.143
# END OF CIF

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/ethyl acetate'
