# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_120809lt
_database_code_depnum_ccdc_archive 'CCDC 1821991'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N6 O4 Ru S2'
_chemical_formula_weight         699.76

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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_hall  '-P 2ybc'

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

_cell_length_a                   10.337(6)
_cell_length_b                   34.87(2)
_cell_length_c                   8.498(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.049(13)
_cell_angle_gamma                90.00
_cell_volume                     3006(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2071
_cell_measurement_theta_min      2.5108
_cell_measurement_theta_max      20.1911

_exptl_crystal_description       Lamellar
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3955
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            24541
_diffrn_reflns_av_R_equivalents  0.2549
_diffrn_reflns_av_sigmaI/netI    0.2917
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.88
_reflns_number_total             6330
_reflns_number_gt                2368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_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)+(0.0000P)²+0.0000P] 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         6330
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2477
_refine_ls_R_factor_gt           0.0964
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22324(9) 0.09446(2) 0.86096(10) 0.0551(3) Uani 1 1 d . . .
S1 S 0.2216(3) 0.02894(9) 1.3526(3) 0.0753(9) Uani 1 1 d . . .
S2 S 0.6360(4) 0.1384(2) 1.1434(6) 0.180(3) Uani 1 1 d . . .
N1 N 0.2081(9) 0.0675(3) 1.0672(10) 0.066(3) Uani 1 1 d . . .
N2 N 0.3967(9) 0.1163(3) 0.9771(10) 0.065(3) Uani 1 1 d . . .
N3 N 0.3049(9) 0.0448(2) 0.8008(9) 0.054(2) Uani 1 1 d . . .
N4 N 0.0635(8) 0.0662(3) 0.7451(8) 0.054(2) Uani 1 1 d . . .
N5 N 0.2454(8) 0.1267(2) 0.6716(9) 0.052(2) Uani 1 1 d . . .
N6 N 0.1220(9) 0.1423(3) 0.8989(11) 0.062(2) Uani 1 1 d . . .
O1 O 0.3762(12) 0.1927(3) 0.2175(11) 0.116(4) Uani 1 1 d . . .
O2 O 0.2435(13) 0.2336(3) 0.2864(11) 0.128(4) Uani 1 1 d . . .
O3 O -0.0748(13) 0.2724(4) 0.8655(17) 0.153(5) Uani 1 1 d . . .
O4 O -0.1993(15) 0.2392(4) 0.9868(17) 0.156(5) Uani 1 1 d . . .
C1 C 0.2157(10) 0.0525(3) 1.1844(13) 0.057(3) Uani 1 1 d . . .
C2 C 0.4951(13) 0.1256(4) 1.0477(14) 0.088(4) Uani 1 1 d . . .
C3 C 0.4330(13) 0.0358(4) 0.8204(14) 0.079(4) Uani 1 1 d . . .
H3 H 0.4972 0.0544 0.8639 0.095 Uiso 1 1 calc R . .
C4 C 0.4737(16) 0.0002(5) 0.7788(18) 0.100(5) Uani 1 1 d . . .
H4 H 0.5650 -0.0056 0.7933 0.120 Uiso 1 1 calc R . .
C5 C 0.381(2) -0.0269(5) 0.7162(17) 0.108(5) Uani 1 1 d . . .
H5 H 0.4070 -0.0517 0.6872 0.129 Uiso 1 1 calc R . .
C6 C 0.2542(17) -0.0173(4) 0.6975(15) 0.087(4) Uani 1 1 d . . .
H6 H 0.1890 -0.0359 0.6581 0.104 Uiso 1 1 calc R . .
C7 C 0.2160(12) 0.0180(3) 0.7326(11) 0.060(3) Uani 1 1 d . . .
C8 C 0.0834(12) 0.0318(3) 0.7074(11) 0.063(3) Uani 1 1 d . . .
H8 H 0.0118 0.0156 0.6633 0.075 Uiso 1 1 calc R . .
C9 C -0.0676(11) 0.0811(3) 0.7112(14) 0.066(3) Uani 1 1 d . . .
C10 C -0.1450(14) 0.0755(4) 0.8219(18) 0.086(4) Uani 1 1 d . . .
C11 C -0.2648(19) 0.0948(7) 0.799(3) 0.143(9) Uani 1 1 d . . .
H11 H -0.3173 0.0941 0.8796 0.172 Uiso 1 1 calc R . .
C12 C -0.3043(19) 0.1138(8) 0.667(4) 0.164(12) Uani 1 1 d . . .
H12 H -0.3890 0.1254 0.6510 0.197 Uiso 1 1 calc R . .
C13 C -0.2325(18) 0.1180(5) 0.553(2) 0.115(5) Uani 1 1 d . . .
H13 H -0.2668 0.1324 0.4592 0.138 Uiso 1 1 calc R . .
C14 C -0.1075(12) 0.1015(3) 0.5700(16) 0.073(4) Uani 1 1 d . . .
C15 C -0.1101(14) 0.0522(5) 0.9662(16) 0.108(5) Uani 1 1 d . . .
H15A H -0.1483 0.0635 1.0524 0.162 Uiso 1 1 calc R . .
H15B H -0.0139 0.0512 0.9991 0.162 Uiso 1 1 calc R . .
H15C H -0.1445 0.0262 0.9441 0.162 Uiso 1 1 calc R . .
C16 C -0.0308(12) 0.1048(4) 0.4424(15) 0.092(4) Uani 1 1 d . . .
H16A H 0.0176 0.1291 0.4538 0.138 Uiso 1 1 calc R . .
H16B H -0.0905 0.1040 0.3379 0.138 Uiso 1 1 calc R . .
H16C H 0.0317 0.0834 0.4503 0.138 Uiso 1 1 calc R . .
C17 C 0.3145(11) 0.1159(3) 0.5595(12) 0.060(3) Uani 1 1 d . . .
H17 H 0.3506 0.0908 0.5626 0.072 Uiso 1 1 calc R . .
C18 C 0.3330(12) 0.1406(3) 0.4426(12) 0.069(3) Uani 1 1 d . . .
H18 H 0.3837 0.1326 0.3665 0.082 Uiso 1 1 calc R . .
C19 C 0.2804(12) 0.1770(3) 0.4310(13) 0.067(3) Uani 1 1 d . . .
C20 C 0.2121(12) 0.1873(3) 0.5472(14) 0.071(3) Uani 1 1 d . . .
H20 H 0.1758 0.2123 0.5460 0.085 Uiso 1 1 calc R . .
C21 C 0.1953(11) 0.1621(3) 0.6653(12) 0.058(3) Uani 1 1 d . . .
C22 C 0.1187(11) 0.1697(3) 0.7879(14) 0.066(3) Uani 1 1 d . . .
C23 C 0.0478(13) 0.2025(4) 0.7960(15) 0.080(4) Uani 1 1 d . . .
H23 H 0.0509 0.2224 0.7207 0.096 Uiso 1 1 calc R . .
C24 C -0.0270(12) 0.2070(4) 0.9096(17) 0.078(4) Uani 1 1 d . . .
C25 C -0.0260(12) 0.1784(4) 1.0184(17) 0.086(4) Uani 1 1 d . . .
H25 H -0.0792 0.1805 1.0976 0.104 Uiso 1 1 calc R . .
C26 C 0.0511(13) 0.1466(4) 1.0147(14) 0.077(4) Uani 1 1 d . . .
H26 H 0.0545 0.1274 1.0948 0.093 Uiso 1 1 calc R . .
C27 C 0.2977(16) 0.2046(4) 0.3049(14) 0.078(4) Uani 1 1 d . . .
C28 C -0.1086(18) 0.2422(5) 0.915(2) 0.100(5) Uani 1 1 d . . .
C29 C 0.396(2) 0.2171(5) 0.0896(16) 0.148(7) Uani 1 1 d . . .
H29A H 0.3145 0.2183 0.0086 0.222 Uiso 1 1 calc R . .
H29B H 0.4672 0.2068 0.0409 0.222 Uiso 1 1 calc R . .
H29C H 0.4194 0.2428 0.1312 0.222 Uiso 1 1 calc R . .
C30 C -0.279(2) 0.2744(6) 0.982(3) 0.208(11) Uani 1 1 d . . .
H30A H -0.2484 0.2893 1.0798 0.312 Uiso 1 1 calc R . .
H30B H -0.3716 0.2676 0.9746 0.312 Uiso 1 1 calc R . .
H30C H -0.2689 0.2897 0.8883 0.312 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 N4 2.011(8) . ?
Ru1 N5 2.012(8) . ?
Ru1 N1 2.021(9) . ?
Ru1 N2 2.022(9) . ?
Ru1 N6 2.026(9) . ?
Ru1 N3 2.034(9) . ?
S1 C1 1.641(12) . ?
S2 C2 1.591(14) . ?
N1 C1 1.114(12) . ?
N2 C2 1.125(13) . ?
N3 C3 1.340(14) . ?
N3 C7 1.361(13) . ?
N4 C8 1.267(13) . ?
N4 C9 1.429(13) . ?
N5 C21 1.335(13) . ?
N5 C17 1.349(13) . ?
N6 C22 1.340(13) . ?
N6 C26 1.344(14) . ?
O1 C27 1.270(16) . ?
O1 C29 1.424(14) . ?
O2 C27 1.153(15) . ?
O3 C28 1.209(18) . ?
O4 C28 1.218(19) . ?
O4 C30 1.47(2) . ?
C3 C4 1.378(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.33(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.344(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.429(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(17) . ?
C9 C14 1.388(16) . ?
C10 C11 1.39(2) . ?
C10 C15 1.458(19) . ?
C11 C12 1.30(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(19) . ?
C13 H13 0.9500 . ?
C14 C16 1.466(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.356(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(16) . ?
C19 C27 1.477(16) . ?
C20 C21 1.371(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.449(16) . ?
C22 C23 1.366(16) . ?
C23 C24 1.357(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.360(18) . ?
C24 C28 1.493(19) . ?
C25 C26 1.370(16) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
N4 Ru1 N5 95.2(3) . . ?
N4 Ru1 N1 90.2(3) . . ?
N5 Ru1 N1 173.3(3) . . ?
N4 Ru1 N2 172.4(4) . . ?
N5 Ru1 N2 87.4(3) . . ?
N1 Ru1 N2 87.7(4) . . ?
N4 Ru1 N6 94.6(4) . . ?
N5 Ru1 N6 79.0(4) . . ?
N1 Ru1 N6 96.7(4) . . ?
N2 Ru1 N6 92.9(4) . . ?
N4 Ru1 N3 78.5(4) . . ?
N5 Ru1 N3 99.1(3) . . ?
N1 Ru1 N3 85.8(3) . . ?
N2 Ru1 N3 94.0(4) . . ?
N6 Ru1 N3 172.8(3) . . ?
C1 N1 Ru1 171.7(10) . . ?
C2 N2 Ru1 174.4(11) . . ?
C3 N3 C7 117.6(10) . . ?
C3 N3 Ru1 128.0(8) . . ?
C7 N3 Ru1 114.4(8) . . ?
C8 N4 C9 119.2(9) . . ?
C8 N4 Ru1 115.5(8) . . ?
C9 N4 Ru1 125.3(7) . . ?
C21 N5 C17 118.9(9) . . ?
C21 N5 Ru1 116.5(7) . . ?
C17 N5 Ru1 124.5(7) . . ?
C22 N6 C26 119.4(11) . . ?
C22 N6 Ru1 114.8(8) . . ?
C26 N6 Ru1 125.5(9) . . ?
C27 O1 C29 116.9(12) . . ?
C28 O4 C30 113.2(16) . . ?
N1 C1 S1 177.2(11) . . ?
N2 C2 S2 178.4(13) . . ?
N3 C3 C4 121.4(13) . . ?
N3 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.6(15) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 117.9(15) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 121.9(15) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 N3 121.3(12) . . ?
C6 C7 C8 126.1(13) . . ?
N3 C7 C8 112.5(10) . . ?
N4 C8 C7 118.5(10) . . ?
N4 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C14 123.6(12) . . ?
C10 C9 N4 118.0(11) . . ?
C14 C9 N4 118.3(11) . . ?
C9 C10 C11 117.5(16) . . ?
C9 C10 C15 125.2(14) . . ?
C11 C10 C15 117.2(17) . . ?
C12 C11 C10 119(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 124(2) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 120.6(18) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 114.7(14) . . ?
C9 C14 C16 124.5(11) . . ?
C13 C14 C16 120.7(13) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 120.5(11) . . ?
N5 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 122.0(11) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 116.3(11) . . ?
C20 C19 C27 120.2(12) . . ?
C18 C19 C27 123.5(12) . . ?
C19 C20 C21 121.0(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
N5 C21 C20 121.3(11) . . ?
N5 C21 C22 113.7(10) . . ?
C20 C21 C22 124.9(12) . . ?
N6 C22 C23 120.2(12) . . ?
N6 C22 C21 115.5(11) . . ?
C23 C22 C21 124.2(12) . . ?
C24 C23 C22 121.2(13) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.8(13) . . ?
C23 C24 C28 121.3(15) . . ?
C25 C24 C28 120.8(15) . . ?
C24 C25 C26 120.5(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
N6 C26 C25 120.6(12) . . ?
N6 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O2 C27 O1 123.7(13) . . ?
O2 C27 C19 123.2(15) . . ?
O1 C27 C19 113.0(13) . . ?
O3 C28 O4 123.3(17) . . ?
O3 C28 C24 120.1(18) . . ?
O4 C28 C24 116.0(17) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_13ja13
_database_code_depnum_ccdc_archive 'CCDC 1821992'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 Cl2 N6 O4 Ru S2'
_chemical_formula_weight         860.78

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.1605(4)
_cell_length_b                   12.2206(4)
_cell_length_c                   25.5273(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.388(2)
_cell_angle_gamma                90.00
_cell_volume                     3786.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7733
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54131
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.42
_reflns_number_total             9440
_reflns_number_gt                7378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0651P)²+3.3041P] 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         9440
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.296909(16) 0.420361(19) 0.587455(7) 0.03707(8) Uani 1 1 d . . .
Cl1 Cl 0.8103(2) 0.66237(19) 0.11186(9) 0.1724(9) Uani 1 1 d . . .
Cl2 Cl 0.7043(2) 0.45540(19) 0.12022(11) 0.1743(9) Uani 1 1 d . . .
S2 S 0.52122(9) 0.17364(8) 0.49227(4) 0.0733(3) Uani 1 1 d . . .
S3 S 0.07543(9) 0.69805(10) 0.66242(4) 0.0792(3) Uani 1 1 d . . .
O1 O 0.1739(2) 0.7135(2) 0.35504(10) 0.0772(8) Uani 1 1 d . . .
O2 O 0.0725(3) 0.5666(3) 0.33884(11) 0.1004(12) Uani 1 1 d . . .
O3 O -0.1367(3) 0.1612(2) 0.44956(12) 0.0914(10) Uani 1 1 d . . .
O4 O -0.1180(3) 0.0414(3) 0.51278(15) 0.1144(13) Uani 1 1 d . . .
N1 N 0.38320(19) 0.3128(2) 0.54493(9) 0.0428(5) Uani 1 1 d . . .
N2 N 0.21163(19) 0.5369(2) 0.62452(9) 0.0477(6) Uani 1 1 d . . .
N3 N 0.44929(17) 0.49303(18) 0.60685(8) 0.0356(5) Uani 1 1 d . . .
N4 N 0.34696(17) 0.3466(2) 0.65948(8) 0.0405(5) Uani 1 1 d . . .
N5 N 0.24363(17) 0.49984(19) 0.51895(8) 0.0383(5) Uani 1 1 d . . .
N6 N 0.15575(18) 0.3339(2) 0.56418(8) 0.0423(5) Uani 1 1 d . . .
C1 C 0.4403(2) 0.2552(2) 0.52292(11) 0.0432(6) Uani 1 1 d . . .
C2 C 0.1551(2) 0.6043(3) 0.63976(11) 0.0502(7) Uani 1 1 d . . .
C3 C 0.2761(2) 0.5978(2) 0.50246(11) 0.0452(6) Uani 1 1 d . . .
H3 H 0.3235 0.6387 0.5247 0.054 Uiso 1 1 calc R . .
C4 C 0.2429(2) 0.6415(3) 0.45414(11) 0.0478(7) Uani 1 1 d . . .
H4 H 0.2690 0.7091 0.4438 0.057 Uiso 1 1 calc R . .
C5 C 0.1698(2) 0.5822(3) 0.42155(11) 0.0460(7) Uani 1 1 d . . .
C6 C 0.1281(2) 0.4851(3) 0.43954(10) 0.0451(6) Uani 1 1 d . . .
H6 H 0.0760 0.4459 0.4190 0.054 Uiso 1 1 calc R . .
C7 C 0.1648(2) 0.4467(2) 0.48866(10) 0.0396(6) Uani 1 1 d . . .
C8 C 0.1177(2) 0.3509(2) 0.51358(10) 0.0419(6) Uani 1 1 d . . .
C9 C 0.0360(2) 0.2849(3) 0.48938(11) 0.0460(7) Uani 1 1 d . . .
H9 H 0.0116 0.2976 0.4547 0.055 Uiso 1 1 calc R . .
C10 C -0.0081(2) 0.2007(3) 0.51737(12) 0.0488(7) Uani 1 1 d . . .
C11 C 0.0278(3) 0.1863(3) 0.56913(13) 0.0574(8) Uani 1 1 d . . .
H11 H -0.0016 0.1309 0.5890 0.069 Uiso 1 1 calc R . .
C12 C 0.1078(2) 0.2548(3) 0.59100(11) 0.0552(8) Uani 1 1 d . . .
H12 H 0.1297 0.2457 0.6263 0.066 Uiso 1 1 calc R . .
C13 C 0.1322(3) 0.6182(3) 0.36699(12) 0.0561(8) Uani 1 1 d . . .
C14 C -0.0935(3) 0.1247(3) 0.49356(14) 0.0605(8) Uani 1 1 d . . .
C15 C 0.1372(4) 0.7560(5) 0.30374(17) 0.0988(16) Uani 1 1 d . . .
H15A H 0.1679 0.7126 0.2769 0.148 Uiso 1 1 calc R . .
H15B H 0.1611 0.8305 0.3007 0.148 Uiso 1 1 calc R . .
H15C H 0.0582 0.7530 0.2998 0.148 Uiso 1 1 calc R . .
C16 C -0.2168(5) 0.0922(4) 0.4213(2) 0.1107(19) Uani 1 1 d . . .
H16A H -0.2431 0.1282 0.3896 0.166 Uiso 1 1 calc R . .
H16B H -0.2775 0.0787 0.4429 0.166 Uiso 1 1 calc R . .
H16C H -0.1830 0.0240 0.4128 0.166 Uiso 1 1 calc R . .
C17 C 0.5080(2) 0.5575(2) 0.57665(11) 0.0431(6) Uani 1 1 d . . .
H17 H 0.4803 0.5721 0.5426 0.052 Uiso 1 1 calc R . .
C18 C 0.6076(2) 0.6035(3) 0.59342(12) 0.0461(6) Uani 1 1 d . . .
H18 H 0.6446 0.6492 0.5713 0.055 Uiso 1 1 calc R . .
C19 C 0.6514(2) 0.5811(3) 0.64301(12) 0.0501(7) Uani 1 1 d . . .
H19 H 0.7170 0.6135 0.6555 0.060 Uiso 1 1 calc R . .
C20 C 0.5961(2) 0.5096(3) 0.67384(11) 0.0476(7) Uani 1 1 d . . .
H20 H 0.6254 0.4908 0.7071 0.057 Uiso 1 1 calc R . .
C21 C 0.4964(2) 0.4657(2) 0.65476(9) 0.0367(5) Uani 1 1 d . . .
C22 C 0.4377(2) 0.3819(2) 0.68281(10) 0.0394(6) Uani 1 1 d . . .
C23 C 0.4883(2) 0.3372(2) 0.73296(10) 0.0410(6) Uani 1 1 d . . .
C24 C 0.4579(3) 0.3707(3) 0.78110(12) 0.0593(8) Uani 1 1 d . . .
H24 H 0.4029 0.4230 0.7834 0.071 Uiso 1 1 calc R . .
C25 C 0.5087(3) 0.3271(3) 0.82647(13) 0.0681(10) Uani 1 1 d . . .
H25 H 0.4875 0.3509 0.8590 0.082 Uiso 1 1 calc R . .
C26 C 0.5888(3) 0.2503(3) 0.82417(14) 0.0638(9) Uani 1 1 d . . .
H26 H 0.6218 0.2209 0.8548 0.077 Uiso 1 1 calc R . .
C27 C 0.6201(3) 0.2169(4) 0.77684(17) 0.0764(11) Uani 1 1 d . . .
H27 H 0.6755 0.1647 0.7750 0.092 Uiso 1 1 calc R . .
C28 C 0.5709(3) 0.2596(4) 0.73090(14) 0.0688(10) Uani 1 1 d . . .
H28 H 0.5934 0.2359 0.6986 0.083 Uiso 1 1 calc R . .
C29 C 0.2898(2) 0.2604(3) 0.68637(10) 0.0499(7) Uani 1 1 d . . .
C30 C 0.3127(3) 0.1524(3) 0.67478(13) 0.0602(9) Uani 1 1 d . . .
C31 C 0.2540(4) 0.0709(4) 0.69923(16) 0.0833(14) Uani 1 1 d . . .
H31 H 0.2685 -0.0022 0.6924 0.100 Uiso 1 1 calc R . .
C32 C 0.1749(4) 0.0975(6) 0.73332(19) 0.100(2) Uani 1 1 d . . .
H32 H 0.1345 0.0425 0.7485 0.120 Uiso 1 1 calc R . .
C33 C 0.1552(3) 0.2053(5) 0.74503(15) 0.0858(15) Uani 1 1 d . . .
H33 H 0.1033 0.2219 0.7692 0.103 Uiso 1 1 calc R . .
C34 C 0.2108(3) 0.2904(4) 0.72183(12) 0.0649(10) Uani 1 1 d . . .
C35 C 0.3954(4) 0.1201(3) 0.63637(17) 0.0787(11) Uani 1 1 d . . .
H35A H 0.3639 0.1293 0.6013 0.118 Uiso 1 1 calc R . .
H35B H 0.4156 0.0448 0.6418 0.118 Uiso 1 1 calc R . .
H35C H 0.4596 0.1653 0.6414 0.118 Uiso 1 1 calc R . .
C36 C 0.1833(3) 0.4070(4) 0.73433(14) 0.0811(13) Uani 1 1 d . . .
H36A H 0.2422 0.4539 0.7247 0.122 Uiso 1 1 calc R . .
H36B H 0.1738 0.4140 0.7712 0.122 Uiso 1 1 calc R . .
H36C H 0.1164 0.4277 0.7150 0.122 Uiso 1 1 calc R . .
C37 C 0.7224(7) 0.5722(8) 0.0812(2) 0.170(4) Uani 1 1 d . . .
H37A H 0.7511 0.5504 0.0481 0.204 Uiso 1 1 calc R . .
H37B H 0.6517 0.6074 0.0736 0.204 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 N2 2.028(3) . ?
Ru1 N1 2.035(2) . ?
Ru1 N5 2.071(2) . ?
Ru1 N6 2.073(2) . ?
Ru1 N3 2.088(2) . ?
Ru1 N4 2.105(2) . ?
Cl1 C37 1.694(10) . ?
Cl2 C37 1.762(9) . ?
S2 C1 1.632(3) . ?
S3 C2 1.629(3) . ?
O1 C13 1.313(4) . ?
O1 C15 1.454(4) . ?
O2 C13 1.175(4) . ?
O3 C14 1.291(4) . ?
O3 C16 1.448(5) . ?
O4 C14 1.176(5) . ?
N1 C1 1.158(4) . ?
N2 C2 1.155(4) . ?
N3 C17 1.338(4) . ?
N3 C21 1.361(3) . ?
N4 C22 1.296(3) . ?
N4 C29 1.456(4) . ?
N5 C3 1.336(4) . ?
N5 C7 1.360(3) . ?
N6 C12 1.337(4) . ?
N6 C8 1.362(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.380(4) . ?
C5 C13 1.506(4) . ?
C6 C7 1.388(4) . ?
C7 C8 1.465(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.378(4) . ?
C10 C14 1.495(4) . ?
C11 C12 1.377(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.372(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.460(4) . ?
C22 C23 1.491(3) . ?
C23 C24 1.367(4) . ?
C23 C28 1.385(5) . ?
C24 C25 1.386(4) . ?
C25 C26 1.357(6) . ?
C26 C27 1.351(6) . ?
C27 C28 1.386(5) . ?
C29 C30 1.385(5) . ?
C29 C34 1.407(5) . ?
C30 C31 1.394(5) . ?
C30 C35 1.498(6) . ?
C31 C32 1.374(8) . ?
C32 C33 1.375(8) . ?
C33 C34 1.391(6) . ?
C34 C36 1.503(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
N2 Ru1 N1 174.97(10) . . ?
N2 Ru1 N5 85.51(9) . . ?
N1 Ru1 N5 89.88(9) . . ?
N2 Ru1 N6 93.10(10) . . ?
N1 Ru1 N6 87.84(9) . . ?
N5 Ru1 N6 77.56(9) . . ?
N2 Ru1 N3 93.55(9) . . ?
N1 Ru1 N3 85.57(9) . . ?
N5 Ru1 N3 103.28(8) . . ?
N6 Ru1 N3 173.35(9) . . ?
N2 Ru1 N4 91.29(9) . . ?
N1 Ru1 N4 93.31(9) . . ?
N5 Ru1 N4 176.79(9) . . ?
N6 Ru1 N4 102.93(9) . . ?
N3 Ru1 N4 76.60(8) . . ?
C13 O1 C15 115.1(3) . . ?
C14 O3 C16 117.3(4) . . ?
C1 N1 Ru1 174.2(2) . . ?
C2 N2 Ru1 171.4(2) . . ?
C17 N3 C21 116.9(2) . . ?
C17 N3 Ru1 127.60(17) . . ?
C21 N3 Ru1 115.42(17) . . ?
C22 N4 C29 116.2(2) . . ?
C22 N4 Ru1 116.94(19) . . ?
C29 N4 Ru1 126.88(16) . . ?
C3 N5 C7 117.4(2) . . ?
C3 N5 Ru1 127.08(17) . . ?
C7 N5 Ru1 115.53(18) . . ?
C12 N6 C8 117.5(2) . . ?
C12 N6 Ru1 126.88(17) . . ?
C8 N6 Ru1 115.04(19) . . ?
N1 C1 S2 179.6(3) . . ?
N2 C2 S3 178.8(3) . . ?
N5 C3 C4 123.5(3) . . ?
C3 C4 C5 118.5(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C13 117.5(3) . . ?
C4 C5 C13 123.5(3) . . ?
C5 C6 C7 119.1(3) . . ?
N5 C7 C6 122.1(3) . . ?
N5 C7 C8 114.5(2) . . ?
C6 C7 C8 123.3(2) . . ?
N6 C8 C9 121.7(3) . . ?
N6 C8 C7 114.4(2) . . ?
C9 C8 C7 123.8(2) . . ?
C10 C9 C8 119.4(2) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C14 118.9(3) . . ?
C9 C10 C14 122.4(3) . . ?
C12 C11 C10 119.2(3) . . ?
N6 C12 C11 123.4(3) . . ?
O2 C13 O1 124.6(3) . . ?
O2 C13 C5 123.5(3) . . ?
O1 C13 C5 111.9(3) . . ?
O4 C14 O3 124.2(3) . . ?
O4 C14 C10 123.8(3) . . ?
O3 C14 C10 112.1(3) . . ?
N3 C17 C18 123.3(3) . . ?
C19 C18 C17 119.4(3) . . ?
C18 C19 C20 118.5(3) . . ?
C19 C20 C21 119.4(2) . . ?
N3 C21 C20 122.2(2) . . ?
N3 C21 C22 114.9(2) . . ?
C20 C21 C22 122.8(2) . . ?
N4 C22 C21 115.8(2) . . ?
N4 C22 C23 124.7(3) . . ?
C21 C22 C23 119.3(2) . . ?
C24 C23 C28 118.3(3) . . ?
C24 C23 C22 122.9(3) . . ?
C28 C23 C22 118.8(3) . . ?
C23 C24 C25 120.4(3) . . ?
C26 C25 C24 121.0(3) . . ?
C27 C26 C25 119.2(3) . . ?
C26 C27 C28 120.8(4) . . ?
C23 C28 C27 120.2(3) . . ?
C30 C29 C34 122.6(3) . . ?
C30 C29 N4 118.8(3) . . ?
C34 C29 N4 118.6(3) . . ?
C29 C30 C31 118.1(4) . . ?
C29 C30 C35 122.8(3) . . ?
C31 C30 C35 119.1(4) . . ?
C32 C31 C30 120.8(5) . . ?
C31 C32 C33 120.1(4) . . ?
C32 C33 C34 121.9(4) . . ?
C33 C34 C29 116.5(4) . . ?
C33 C34 C36 119.9(4) . . ?
C29 C34 C36 123.5(3) . . ?
Cl1 C37 Cl2 111.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.074
