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

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

data_exp_1
_database_code_depnum_ccdc_archive 'CCDC 1410384'
_audit_update_record             
;
2015-07-02 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 N6 O4 Ru S2'
_chemical_formula_weight         653.73

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   9.2054(6)
_cell_length_b                   19.1898(11)
_cell_length_c                   17.0401(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3010.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5034
_cell_measurement_theta_min      4.0390
_cell_measurement_theta_max      28.2330

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_min  0.88319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19058
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3265
_reflns_number_gt                2205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1076P)²+1.4303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3265
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.2500 0.2500 0.32094(3) 0.0388(2) Uani 1 2 d S . .
S2 S -0.17448(19) 0.39635(9) 0.31092(11) 0.0855(6) Uani 1 1 d . . .
N3 N 0.1404(4) 0.19340(17) 0.23434(19) 0.0430(8) Uani 1 1 d . . .
O4 O 0.5468(5) 0.4315(2) 0.5777(2) 0.0793(13) Uani 1 1 d . . .
O2 O -0.1021(5) 0.0856(2) 0.0706(2) 0.0827(13) Uani 1 1 d . . .
C1 C -0.0237(6) 0.3513(2) 0.3162(2) 0.0469(11) Uani 1 1 d . . .
C2 C -0.0240(5) 0.1187(3) 0.1261(3) 0.0550(12) Uani 1 1 d . . .
C8 C 0.3304(5) 0.3770(2) 0.5255(2) 0.0516(11) Uani 1 1 d . . .
H8 H 0.2710 0.3956 0.5644 0.062 Uiso 1 1 calc R . .
C9 C 0.0509(6) 0.0843(3) 0.1848(2) 0.0516(12) Uani 1 1 d . . .
H9 H 0.0474 0.0361 0.1893 0.062 Uiso 1 1 calc R . .
C10 C 0.4961(5) 0.3195(2) 0.4113(3) 0.0490(11) Uani 1 1 d . . .
H10 H 0.5537 0.2994 0.3725 0.059 Uiso 1 1 calc R . .
N2 N 0.3518(4) 0.30782(18) 0.40915(19) 0.0426(8) Uani 1 1 d . . .
C12 C -0.0130(6) 0.1900(3) 0.1211(3) 0.0569(12) Uani 1 1 d . . .
H12 H -0.0596 0.2141 0.0810 0.068 Uiso 1 1 calc R . .
N1 N 0.0819(5) 0.3189(2) 0.32032(18) 0.0466(9) Uani 1 1 d . . .
C14 C 0.2729(5) 0.3364(2) 0.4667(3) 0.0458(10) Uani 1 1 d . . .
H14 H 0.1732 0.3284 0.4670 0.055 Uiso 1 1 calc R . .
C15 C 0.5625(5) 0.3594(3) 0.4676(3) 0.0551(12) Uani 1 1 d . . .
H15 H 0.6626 0.3660 0.4669 0.066 Uiso 1 1 calc R . .
C16 C 0.4777(5) 0.3898(2) 0.5258(3) 0.0499(11) Uani 1 1 d . . .
C17 C 0.1305(5) 0.1239(2) 0.2362(2) 0.0456(10) Uani 1 1 d . . .
H17 H 0.1814 0.1007 0.2754 0.055 Uiso 1 1 calc R . .
C18 C 0.0673(6) 0.2248(3) 0.1758(2) 0.0525(12) Uani 1 1 d . . .
H18 H 0.0717 0.2731 0.1725 0.063 Uiso 1 1 calc R . .
C20 C 0.4622(7) 0.4655(3) 0.6368(3) 0.0822(18) Uani 1 1 d . . .
H20A H 0.5246 0.4934 0.6692 0.123 Uiso 1 1 calc R . .
H20B H 0.4144 0.4311 0.6685 0.123 Uiso 1 1 calc R . .
H20C H 0.3908 0.4948 0.6123 0.123 Uiso 1 1 calc R . .
C21 C -0.1287(8) 0.0130(4) 0.0790(4) 0.105(3) Uani 1 1 d . . .
H21A H -0.1855 -0.0032 0.0355 0.157 Uiso 1 1 calc R . .
H21B H -0.1806 0.0048 0.1270 0.157 Uiso 1 1 calc R . .
H21C H -0.0378 -0.0115 0.0803 0.157 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0428(4) 0.0375(4) 0.0362(3) 0.000 0.000 -0.00134(18)
S2 0.0566(11) 0.0743(11) 0.1254(14) 0.0165(9) 0.0169(9) 0.0150(8)
N3 0.049(2) 0.0393(18) 0.0408(18) 0.0027(14) -0.0013(15) -0.0020(15)
O4 0.068(3) 0.102(3) 0.068(2) -0.040(2) -0.0022(18) -0.019(2)
O2 0.084(3) 0.077(3) 0.086(3) -0.020(2) -0.036(2) -0.011(2)
C1 0.049(3) 0.045(2) 0.047(2) 0.0021(18) 0.0093(19) -0.008(2)
C2 0.052(3) 0.061(3) 0.052(3) -0.012(2) -0.008(2) -0.003(2)
C8 0.057(3) 0.057(3) 0.041(2) -0.0052(19) 0.007(2) 0.002(2)
C9 0.060(3) 0.043(2) 0.052(3) -0.0005(19) 0.003(2) -0.008(2)
C10 0.045(3) 0.057(3) 0.045(2) -0.004(2) 0.005(2) -0.007(2)
N2 0.044(2) 0.0439(19) 0.0397(17) -0.0017(15) 0.0029(15) 0.0001(15)
C12 0.057(3) 0.059(3) 0.054(3) 0.001(2) -0.011(2) 0.004(2)
N1 0.049(2) 0.045(2) 0.046(2) 0.0020(15) 0.0004(16) -0.0003(19)
C14 0.045(3) 0.049(3) 0.043(2) -0.002(2) 0.0060(18) -0.0004(18)
C15 0.042(3) 0.066(3) 0.058(3) -0.010(2) -0.001(2) -0.005(2)
C16 0.047(3) 0.056(3) 0.046(2) -0.007(2) -0.003(2) -0.007(2)
C17 0.046(3) 0.047(2) 0.044(2) 0.0039(18) -0.0030(18) 0.0014(19)
C18 0.073(4) 0.035(2) 0.050(3) 0.0034(18) -0.005(2) 0.002(2)
C20 0.092(5) 0.087(4) 0.068(4) -0.032(3) -0.005(3) -0.007(3)
C21 0.100(6) 0.074(5) 0.141(7) -0.030(4) -0.044(4) -0.017(4)

_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 2.035(4) . ?
Ru1 N1 2.035(4) 2 ?
Ru1 N2 2.090(3) . ?
Ru1 N2 2.090(3) 2 ?
Ru1 N3 2.092(3) . ?
Ru1 N3 2.092(3) 2 ?
S2 C1 1.638(6) . ?
N3 C17 1.336(6) . ?
N3 C18 1.345(6) . ?
O4 C16 1.353(5) . ?
O4 C20 1.430(7) . ?
O2 C2 1.347(6) . ?
O2 C21 1.421(8) . ?
C1 N1 1.156(6) . ?
C2 C12 1.375(7) . ?
C2 C9 1.382(7) . ?
C8 C14 1.375(6) . ?
C8 C16 1.377(7) . ?
C9 C17 1.372(6) . ?
C10 N2 1.348(6) . ?
C10 C15 1.371(6) . ?
N2 C14 1.339(6) . ?
C12 C18 1.365(7) . ?
C15 C16 1.390(6) . ?

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 N1 179.41(18) . 2 ?
N1 Ru1 N2 89.99(14) . . ?
N1 Ru1 N2 90.43(14) 2 . ?
N1 Ru1 N2 90.43(14) . 2 ?
N1 Ru1 N2 89.99(14) 2 2 ?
N2 Ru1 N2 88.03(19) . 2 ?
N1 Ru1 N3 88.09(14) . . ?
N1 Ru1 N3 91.49(14) 2 . ?
N2 Ru1 N3 177.80(13) . . ?
N2 Ru1 N3 90.89(14) 2 . ?
N1 Ru1 N3 91.49(14) . 2 ?
N1 Ru1 N3 88.09(14) 2 2 ?
N2 Ru1 N3 90.89(14) . 2 ?
N2 Ru1 N3 177.80(13) 2 2 ?
N3 Ru1 N3 90.26(18) . 2 ?
C17 N3 C18 115.5(4) . . ?
C17 N3 Ru1 122.3(3) . . ?
C18 N3 Ru1 122.1(3) . . ?
C16 O4 C20 118.3(4) . . ?
C2 O2 C21 118.8(5) . . ?
N1 C1 S2 179.2(4) . . ?
O2 C2 C12 117.7(5) . . ?
O2 C2 C9 123.4(5) . . ?
C12 C2 C9 118.9(4) . . ?
C14 C8 C16 118.8(4) . . ?
C17 C9 C2 117.7(4) . . ?
N2 C10 C15 123.4(4) . . ?
C14 N2 C10 116.5(4) . . ?
C14 N2 Ru1 120.1(3) . . ?
C10 N2 Ru1 123.3(3) . . ?
C18 C12 C2 119.0(4) . . ?
C1 N1 Ru1 171.6(4) . . ?
N2 C14 C8 123.9(4) . . ?
C10 C15 C16 118.9(4) . . ?
O4 C16 C8 124.8(4) . . ?
O4 C16 C15 116.8(4) . . ?
C8 C16 C15 118.4(4) . . ?
N3 C17 C9 125.0(4) . . ?
N3 C18 C12 123.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.123
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_preparation       Luminescent
