# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Ru(dtzp)ptn

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Ru complexes'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Ru~2(dtzp)~2(ptn)~2](ClO~4)~4'
_chemical_formula_sum            'C68 H40 Cl4 N16 O16 Ru2 S4'
_chemical_formula_weight         1809.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.6833(3)
_cell_length_b                   15.8983(3)
_cell_length_c                   23.6944(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.548(2)
_cell_angle_gamma                90.00
_cell_volume                     7015.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6763
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      61.2

_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632
_exptl_absorpt_coefficient_mu    6.705
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_T_max  0.4134
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15365
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         59.99
_reflns_number_total             5209
_reflns_number_gt                4710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.1037P)²+24.8011P] 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     SHELXL
_refine_ls_extinction_coef       0.3
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5209
_refine_ls_number_parameters     548
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.102
_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 0.23989(2) 0.02243(3) 0.081198(17) 0.0455(2) Uani 1 1 d . . .
S1 S 0.10540(10) 0.09048(16) 0.22155(8) 0.0819(6) Uani 1 1 d . . .
S2 S 0.23339(8) 0.15616(10) -0.08613(6) 0.0552(4) Uani 1 1 d . . .
Cl1 Cl 0.06713(9) 0.02093(11) 0.38174(7) 0.0680(5) Uani 1 1 d D . .
Cl2 Cl 0.1470(2) 0.34122(19) 0.22956(11) 0.0655(9) Uani 0.50 1 d PD . .
Cl3 Cl 0.5000 0.0000 0.0000 0.0977(10) Uani 1 2 d SD . .
O1 O 0.0409(5) -0.0326(4) 0.3379(3) 0.126(3) Uani 1 1 d D . .
O2 O 0.0868(6) -0.0359(7) 0.4276(4) 0.189(5) Uani 1 1 d DU . .
O3 O 0.0176(4) 0.0742(6) 0.4040(3) 0.141(3) Uani 1 1 d D . .
O4 O 0.1343(4) 0.0530(7) 0.3691(5) 0.086(3) Uani 0.50 1 d PD . .
O5 O 0.1201(9) 0.2647(7) 0.2508(5) 0.130(5) Uani 0.50 1 d PD . .
O6 O 0.1506(6) 0.4041(6) 0.2725(4) 0.088(3) Uani 0.50 1 d PD . .
O7 O 0.0972(5) 0.3688(6) 0.1840(4) 0.077(3) Uani 0.50 1 d PD . .
O8 O 0.2133(5) 0.3302(9) 0.2089(4) 0.110(4) Uani 0.50 1 d PD . .
O9 O 0.4472(5) 0.0609(7) 0.0232(4) 0.091(3) Uani 0.50 1 d PD . .
O10 O 0.4472(5) -0.0585(6) 0.0145(4) 0.074(3) Uani 0.50 1 d PD . .
O11 O 0.5311(6) -0.0332(7) 0.0557(4) 0.086(3) Uani 0.50 1 d PD . .
O12 O 0.5362(8) 0.0572(9) 0.0342(7) 0.127(5) Uani 0.50 1 d PD . .
O13 O 0.0654(11) 0.0943(9) 0.3393(6) 0.133(5) Uani 0.50 1 d PU . .
N1 N 0.1634(3) -0.0702(3) 0.0556(2) 0.0526(11) Uani 1 1 d . . .
N2 N 0.2982(2) -0.0804(3) 0.09295(19) 0.0481(11) Uani 1 1 d . . .
N3 N 0.3375(2) 0.0700(3) 0.11347(19) 0.0468(10) Uani 1 1 d . . .
N4 N 0.3536(3) 0.1502(3) 0.1221(2) 0.0525(11) Uani 1 1 d . . .
N5 N 0.4547(3) 0.0252(3) 0.1500(2) 0.0572(13) Uani 1 1 d . . .
N6 N 0.2580(2) 0.0593(3) -0.0009(2) 0.0479(10) Uani 1 1 d . . .
N7 N 0.1770(2) 0.1240(3) 0.07026(19) 0.0475(11) Uani 1 1 d . . .
N8 N 0.1937(3) 0.0270(3) 0.1574(2) 0.0545(12) Uani 1 1 d . . .
C1 C 0.0933(3) -0.0647(4) 0.0394(3) 0.0618(16) Uani 1 1 d . . .
H1 H 0.0722 -0.0106 0.0347 0.074 Uiso 1 1 calc R . .
C2 C 0.0502(4) -0.1352(5) 0.0292(3) 0.0718(18) Uani 1 1 d . . .
H2 H 0.0007 -0.1285 0.0177 0.086 Uiso 1 1 calc R . .
C3 C 0.0788(4) -0.2137(5) 0.0355(3) 0.0729(19) Uani 1 1 d . . .
H3 H 0.0492 -0.2619 0.0288 0.087 Uiso 1 1 calc R . .
C4 C 0.1519(4) -0.2232(4) 0.0519(3) 0.0649(17) Uani 1 1 d . . .
C5 C 0.1920(3) -0.1493(4) 0.0623(2) 0.0548(14) Uani 1 1 d . . .
C6 C 0.2660(3) -0.1545(4) 0.0813(2) 0.0525(13) Uani 1 1 d . . .
C7 C 0.1879(4) -0.3005(4) 0.0601(3) 0.0746(19) Uani 1 1 d . . .
H7 H 0.1614 -0.3510 0.0533 0.090 Uiso 1 1 calc R . .
C8 C 0.2580(5) -0.3060(4) 0.0769(3) 0.081(2) Uani 1 1 d . . .
H8 H 0.2797 -0.3599 0.0811 0.097 Uiso 1 1 calc R . .
C9 C 0.3012(4) -0.2319(4) 0.0888(3) 0.0632(16) Uani 1 1 d . . .
C10 C 0.3752(4) -0.2269(4) 0.1076(3) 0.0687(18) Uani 1 1 d . . .
H10 H 0.4027 -0.2771 0.1122 0.082 Uiso 1 1 calc R . .
C11 C 0.4075(4) -0.1508(4) 0.1192(3) 0.0620(16) Uani 1 1 d . . .
H11 H 0.4571 -0.1481 0.1315 0.074 Uiso 1 1 calc R . .
C12 C 0.3668(3) -0.0771(4) 0.1129(2) 0.0516(13) Uani 1 1 d . . .
C13 C 0.3895(3) 0.0093(4) 0.1266(3) 0.0501(13) Uani 1 1 d . . .
C14 C 0.4715(3) 0.1059(4) 0.1583(3) 0.0561(14) Uani 1 1 d . . .
C15 C 0.5439(3) 0.1291(5) 0.1808(3) 0.0653(17) Uani 1 1 d . . .
C16 C 0.5970(4) 0.0685(5) 0.1943(4) 0.087(3) Uani 1 1 d . . .
H16 H 0.5861 0.0105 0.1891 0.105 Uiso 1 1 calc R . .
C17 C 0.6637(4) 0.0920(6) 0.2148(4) 0.099(3) Uani 1 1 d . . .
H17 H 0.6991 0.0502 0.2239 0.118 Uiso 1 1 calc R . .
C18 C 0.6811(4) 0.1761(6) 0.2228(4) 0.093(3) Uani 1 1 d . . .
H18 H 0.7284 0.1914 0.2369 0.111 Uiso 1 1 calc R . .
C19 C 0.6298(4) 0.2383(5) 0.2103(3) 0.082(2) Uani 1 1 d . . .
H19 H 0.6415 0.2959 0.2163 0.098 Uiso 1 1 calc R . .
C20 C 0.5595(3) 0.2144(5) 0.1883(3) 0.0658(17) Uani 1 1 d . . .
C21 C 0.5070(4) 0.2766(5) 0.1734(3) 0.0695(18) Uani 1 1 d . . .
H21 H 0.5194 0.3343 0.1783 0.083 Uiso 1 1 calc R . .
C22 C 0.4391(4) 0.2559(4) 0.1523(3) 0.0659(17) Uani 1 1 d . . .
H22 H 0.4045 0.2986 0.1431 0.079 Uiso 1 1 calc R . .
C23 C 0.4206(3) 0.1694(4) 0.1442(3) 0.0552(14) Uani 1 1 d . . .
C24 C 0.1951(4) -0.0241(5) 0.2040(3) 0.0663(18) Uani 1 1 d . . .
H24 H 0.2243 -0.0729 0.2084 0.080 Uiso 1 1 calc R . .
C25 C 0.1509(4) 0.0013(6) 0.2430(3) 0.083(2) Uani 1 1 d . . .
H25 H 0.1458 -0.0266 0.2779 0.099 Uiso 1 1 calc R . .
C26 C 0.1476(3) 0.0908(4) 0.1609(3) 0.0580(15) Uani 1 1 d . . .
C27 C 0.1365(3) 0.1479(4) 0.1127(2) 0.0529(14) Uani 1 1 d . . .
C28 C 0.0911(3) 0.2161(4) 0.1055(3) 0.0614(16) Uani 1 1 d . . .
H28 H 0.0627 0.2330 0.1350 0.074 Uiso 1 1 calc R . .
C29 C 0.0873(3) 0.2598(4) 0.0546(3) 0.0603(16) Uani 1 1 d . . .
H29 H 0.0568 0.3075 0.0495 0.072 Uiso 1 1 calc R . .
C30 C 0.1279(3) 0.2340(4) 0.0109(3) 0.0542(14) Uani 1 1 d . . .
H30 H 0.1250 0.2631 -0.0243 0.065 Uiso 1 1 calc R . .
C31 C 0.1727(3) 0.1651(3) 0.0198(2) 0.0467(12) Uani 1 1 d . . .
C32 C 0.2194(3) 0.1260(3) -0.0181(2) 0.0462(12) Uani 1 1 d . . .
C33 C 0.2928(3) 0.0765(4) -0.0905(3) 0.0604(15) Uani 1 1 d . . .
H33 H 0.3179 0.0648 -0.1229 0.073 Uiso 1 1 calc R . .
C34 C 0.3000(3) 0.0311(4) -0.0411(3) 0.0526(14) Uani 1 1 d . . .
H34 H 0.3315 -0.0156 -0.0356 0.063 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 1.973(5) . ?
Ru1 N7 2.001(5) . ?
Ru1 N3 2.064(4) . ?
Ru1 N8 2.064(5) . ?
Ru1 N6 2.085(5) . ?
Ru1 N1 2.108(5) . ?
S1 C26 1.692(6) . ?
S1 C25 1.709(10) . ?
S2 C33 1.692(7) . ?
S2 C32 1.721(6) . ?
Cl1 O3 1.389(6) . ?
Cl1 O1 1.401(6) . ?
Cl1 O4 1.409(7) . ?
Cl1 O2 1.437(7) . ?
Cl2 O8 1.378(9) . ?
Cl2 O5 1.424(9) . ?
Cl2 O6 1.424(8) . ?
Cl2 O7 1.437(8) . ?
Cl3 O12 1.361(9) . ?
Cl3 O12 1.361(9) 5_655 ?
Cl3 O10 1.418(7) 5_655 ?
Cl3 O10 1.418(7) . ?
Cl3 O11 1.495(8) . ?
Cl3 O11 1.495(8) 5_655 ?
Cl3 O9 1.516(8) . ?
Cl3 O9 1.516(8) 5_655 ?
O10 O12 1.218(17) 5_655 ?
O12 O10 1.218(17) 5_655 ?
N1 C1 1.337(8) . ?
N1 C5 1.371(8) . ?
N2 C12 1.330(7) . ?
N2 C6 1.342(8) . ?
N3 N4 1.322(7) . ?
N3 C13 1.388(7) . ?
N4 C23 1.354(7) . ?
N5 C13 1.323(8) . ?
N5 C14 1.332(8) . ?
N6 C32 1.328(7) . ?
N6 C34 1.357(8) . ?
N7 C31 1.360(7) . ?
N7 C27 1.361(7) . ?
N8 C26 1.337(8) . ?
N8 C24 1.369(8) . ?
C1 C2 1.389(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(9) . ?
C4 C7 1.407(10) . ?
C5 C6 1.421(9) . ?
C6 C9 1.400(9) . ?
C7 C8 1.340(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.444(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(10) . ?
C10 C11 1.370(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.467(9) . ?
C14 C23 1.409(8) . ?
C14 C15 1.460(8) . ?
C15 C20 1.395(10) . ?
C15 C16 1.402(10) . ?
C16 C17 1.355(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.426(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(10) . ?
C21 C22 1.368(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.426(9) . ?
C22 H22 0.9500 . ?
C24 C25 1.349(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.461(9) . ?
C27 C28 1.378(9) . ?
C28 C29 1.389(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.441(8) . ?
C33 C34 1.373(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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 N7 177.52(18) . . ?
N2 Ru1 N3 77.85(18) . . ?
N7 Ru1 N3 104.15(17) . . ?
N2 Ru1 N8 99.83(19) . . ?
N7 Ru1 N8 78.63(19) . . ?
N3 Ru1 N8 94.67(18) . . ?
N2 Ru1 N6 103.65(18) . . ?
N7 Ru1 N6 77.84(19) . . ?
N3 Ru1 N6 92.24(17) . . ?
N8 Ru1 N6 156.4(2) . . ?
N2 Ru1 N1 79.39(19) . . ?
N7 Ru1 N1 98.56(18) . . ?
N3 Ru1 N1 157.17(19) . . ?
N8 Ru1 N1 87.43(19) . . ?
N6 Ru1 N1 94.84(18) . . ?
C26 S1 C25 90.1(4) . . ?
C33 S2 C32 89.9(3) . . ?
O3 Cl1 O1 116.5(5) . . ?
O3 Cl1 O4 119.5(6) . . ?
O1 Cl1 O4 109.2(5) . . ?
O3 Cl1 O2 103.6(6) . . ?
O1 Cl1 O2 103.4(6) . . ?
O4 Cl1 O2 102.1(7) . . ?
O8 Cl2 O5 111.6(10) . . ?
O8 Cl2 O6 110.5(8) . . ?
O5 Cl2 O6 110.2(7) . . ?
O8 Cl2 O7 108.6(6) . . ?
O5 Cl2 O7 107.5(8) . . ?
O6 Cl2 O7 108.2(6) . . ?
O12 Cl3 O12 180.0(12) . 5_655 ?
O12 Cl3 O10 52.0(7) . 5_655 ?
O12 Cl3 O10 128.0(7) 5_655 5_655 ?
O12 Cl3 O10 128.0(7) . . ?
O12 Cl3 O10 52.0(7) 5_655 . ?
O10 Cl3 O10 180.0(9) 5_655 . ?
O12 Cl3 O11 64.6(9) . . ?
O12 Cl3 O11 115.4(9) 5_655 . ?
O10 Cl3 O11 102.4(6) 5_655 . ?
O10 Cl3 O11 77.6(6) . . ?
O12 Cl3 O11 115.4(9) . 5_655 ?
O12 Cl3 O11 64.6(9) 5_655 5_655 ?
O10 Cl3 O11 77.6(6) 5_655 5_655 ?
O10 Cl3 O11 102.4(6) . 5_655 ?
O11 Cl3 O11 180.0(9) . 5_655 ?
O12 Cl3 O9 70.4(8) . . ?
O12 Cl3 O9 109.6(8) 5_655 . ?
O10 Cl3 O9 98.9(6) 5_655 . ?
O10 Cl3 O9 81.1(6) . . ?
O11 Cl3 O9 97.1(5) . . ?
O11 Cl3 O9 82.9(5) 5_655 . ?
O12 Cl3 O9 109.6(8) . 5_655 ?
O12 Cl3 O9 70.4(8) 5_655 5_655 ?
O10 Cl3 O9 81.1(6) 5_655 5_655 ?
O10 Cl3 O9 98.9(6) . 5_655 ?
O11 Cl3 O9 82.9(5) . 5_655 ?
O11 Cl3 O9 97.1(5) 5_655 5_655 ?
O9 Cl3 O9 180.0(9) . 5_655 ?
O12 O10 Cl3 61.6(5) 5_655 . ?
O10 O12 Cl3 66.4(7) 5_655 . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Ru1 131.5(4) . . ?
C5 N1 Ru1 111.0(4) . . ?
C12 N2 C6 120.8(5) . . ?
C12 N2 Ru1 121.5(4) . . ?
C6 N2 Ru1 117.7(4) . . ?
N4 N3 C13 119.3(5) . . ?
N4 N3 Ru1 126.5(3) . . ?
C13 N3 Ru1 114.2(4) . . ?
N3 N4 C23 118.0(5) . . ?
C13 N5 C14 116.4(5) . . ?
C32 N6 C34 112.2(5) . . ?
C32 N6 Ru1 112.7(4) . . ?
C34 N6 Ru1 135.0(4) . . ?
C31 N7 C27 121.2(5) . . ?
C31 N7 Ru1 119.7(4) . . ?
C27 N7 Ru1 119.0(4) . . ?
C26 N8 C24 111.8(6) . . ?
C26 N8 Ru1 113.4(4) . . ?
C24 N8 Ru1 134.6(5) . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.0(6) . . ?
C3 C4 C7 125.3(6) . . ?
C5 C4 C7 117.7(6) . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 C6 116.8(5) . . ?
C4 C5 C6 119.9(6) . . ?
N2 C6 C9 123.1(6) . . ?
N2 C6 C5 115.1(5) . . ?
C9 C6 C5 121.8(6) . . ?
C8 C7 C4 122.8(7) . . ?
C8 C7 H7 118.6 . . ?
C4 C7 H7 118.6 . . ?
C7 C8 C9 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C6 C9 C10 115.3(6) . . ?
C6 C9 C8 116.2(6) . . ?
C10 C9 C8 128.5(6) . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 120.3(6) . . ?
N2 C12 C13 111.7(5) . . ?
C11 C12 C13 128.0(6) . . ?
N5 C13 N3 124.6(6) . . ?
N5 C13 C12 120.9(5) . . ?
N3 C13 C12 114.6(5) . . ?
N5 C14 C23 120.6(5) . . ?
N5 C14 C15 119.8(6) . . ?
C23 C14 C15 119.5(6) . . ?
C20 C15 C16 120.1(6) . . ?
C20 C15 C14 118.1(6) . . ?
C16 C15 C14 121.8(7) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.4(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.1(8) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C21 120.9(6) . . ?
C15 C20 C19 118.9(7) . . ?
C21 C20 C19 120.2(7) . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N4 C23 C14 121.1(5) . . ?
N4 C23 C22 118.4(5) . . ?
C14 C23 C22 120.5(5) . . ?
C25 C24 N8 113.6(7) . . ?
C25 C24 H24 123.2 . . ?
N8 C24 H24 123.2 . . ?
C24 C25 S1 111.2(6) . . ?
C24 C25 H25 124.4 . . ?
S1 C25 H25 124.4 . . ?
N8 C26 C27 118.4(5) . . ?
N8 C26 S1 113.3(5) . . ?
C27 C26 S1 128.2(5) . . ?
N7 C27 C28 120.0(6) . . ?
N7 C27 C26 110.6(5) . . ?
C28 C27 C26 129.4(6) . . ?
C27 C28 C29 119.4(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.5(6) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
N7 C31 C30 120.5(5) . . ?
N7 C31 C32 110.1(5) . . ?
C30 C31 C32 129.4(5) . . ?
N6 C32 C31 119.6(5) . . ?
N6 C32 S2 113.0(4) . . ?
C31 C32 S2 127.4(4) . . ?
C34 C33 S2 111.2(5) . . ?
C34 C33 H33 124.4 . . ?
S2 C33 H33 124.4 . . ?
N6 C34 C33 113.7(5) . . ?
N6 C34 H34 123.2 . . ?
C33 C34 H34 123.2 . . ?

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
O12 Cl3 O10 O12 180.0 . . . 5_655 ?
O10 Cl3 O10 O12 -27(100) 5_655 . . 5_655 ?
O11 Cl3 O10 O12 -137.0(11) . . . 5_655 ?
O11 Cl3 O10 O12 43.0(11) 5_655 . . 5_655 ?
O9 Cl3 O10 O12 123.6(11) . . . 5_655 ?
O9 Cl3 O10 O12 -56.4(11) 5_655 . . 5_655 ?
O12 Cl3 O12 O10 6(53) 5_655 . . 5_655 ?
O10 Cl3 O12 O10 180.0 . . . 5_655 ?
O11 Cl3 O12 O10 132.5(11) . . . 5_655 ?
O11 Cl3 O12 O10 -47.5(11) 5_655 . . 5_655 ?
O9 Cl3 O12 O10 -119.2(11) . . . 5_655 ?
O9 Cl3 O12 O10 60.8(11) 5_655 . . 5_655 ?
N2 Ru1 N1 C1 175.8(6) . . . . ?
N7 Ru1 N1 C1 -2.7(6) . . . . ?
N3 Ru1 N1 C1 171.3(5) . . . . ?
N8 Ru1 N1 C1 75.3(6) . . . . ?
N6 Ru1 N1 C1 -81.2(6) . . . . ?
N2 Ru1 N1 C5 2.3(4) . . . . ?
N7 Ru1 N1 C5 -176.3(4) . . . . ?
N3 Ru1 N1 C5 -2.3(7) . . . . ?
N8 Ru1 N1 C5 -98.2(4) . . . . ?
N6 Ru1 N1 C5 105.3(4) . . . . ?
N7 Ru1 N2 C12 -145(4) . . . . ?
N3 Ru1 N2 C12 -1.2(4) . . . . ?
N8 Ru1 N2 C12 -93.9(4) . . . . ?
N6 Ru1 N2 C12 88.2(4) . . . . ?
N1 Ru1 N2 C12 -179.4(5) . . . . ?
N7 Ru1 N2 C6 34(4) . . . . ?
N3 Ru1 N2 C6 177.4(4) . . . . ?
N8 Ru1 N2 C6 84.7(4) . . . . ?
N6 Ru1 N2 C6 -93.3(4) . . . . ?
N1 Ru1 N2 C6 -0.8(4) . . . . ?
N2 Ru1 N3 N4 179.0(5) . . . . ?
N7 Ru1 N3 N4 -2.5(5) . . . . ?
N8 Ru1 N3 N4 -82.0(5) . . . . ?
N6 Ru1 N3 N4 75.5(5) . . . . ?
N1 Ru1 N3 N4 -176.4(4) . . . . ?
N2 Ru1 N3 C13 -0.9(4) . . . . ?
N7 Ru1 N3 C13 177.6(4) . . . . ?
N8 Ru1 N3 C13 98.2(4) . . . . ?
N6 Ru1 N3 C13 -104.3(4) . . . . ?
N1 Ru1 N3 C13 3.7(7) . . . . ?
C13 N3 N4 C23 -0.8(8) . . . . ?
Ru1 N3 N4 C23 179.4(4) . . . . ?
N2 Ru1 N6 C32 176.4(3) . . . . ?
N7 Ru1 N6 C32 -1.6(3) . . . . ?
N3 Ru1 N6 C32 -105.6(4) . . . . ?
N8 Ru1 N6 C32 1.5(7) . . . . ?
N1 Ru1 N6 C32 96.1(4) . . . . ?
N2 Ru1 N6 C34 -3.7(6) . . . . ?
N7 Ru1 N6 C34 178.4(5) . . . . ?
N3 Ru1 N6 C34 74.4(5) . . . . ?
N8 Ru1 N6 C34 -178.6(5) . . . . ?
N1 Ru1 N6 C34 -83.9(5) . . . . ?
N2 Ru1 N7 C31 -125(4) . . . . ?
N3 Ru1 N7 C31 91.2(4) . . . . ?
N8 Ru1 N7 C31 -176.8(4) . . . . ?
N6 Ru1 N7 C31 2.0(4) . . . . ?
N1 Ru1 N7 C31 -91.2(4) . . . . ?
N2 Ru1 N7 C27 51(4) . . . . ?
N3 Ru1 N7 C27 -92.1(4) . . . . ?
N8 Ru1 N7 C27 -0.1(4) . . . . ?
N6 Ru1 N7 C27 178.6(4) . . . . ?
N1 Ru1 N7 C27 85.5(4) . . . . ?
N2 Ru1 N8 C26 -177.6(4) . . . . ?
N7 Ru1 N8 C26 0.5(4) . . . . ?
N3 Ru1 N8 C26 104.0(4) . . . . ?
N6 Ru1 N8 C26 -2.6(7) . . . . ?
N1 Ru1 N8 C26 -98.8(4) . . . . ?
N2 Ru1 N8 C24 -3.7(6) . . . . ?
N7 Ru1 N8 C24 174.4(6) . . . . ?
N3 Ru1 N8 C24 -82.1(6) . . . . ?
N6 Ru1 N8 C24 171.3(5) . . . . ?
N1 Ru1 N8 C24 75.1(6) . . . . ?
C5 N1 C1 C2 -0.4(9) . . . . ?
Ru1 N1 C1 C2 -173.7(5) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C2 C3 C4 C7 179.9(7) . . . . ?
C1 N1 C5 C4 1.4(9) . . . . ?
Ru1 N1 C5 C4 176.0(5) . . . . ?
C1 N1 C5 C6 -178.0(5) . . . . ?
Ru1 N1 C5 C6 -3.4(6) . . . . ?
C3 C4 C5 N1 -1.8(10) . . . . ?
C7 C4 C5 N1 179.5(6) . . . . ?
C3 C4 C5 C6 177.5(6) . . . . ?
C7 C4 C5 C6 -1.1(9) . . . . ?
C12 N2 C6 C9 -0.4(9) . . . . ?
Ru1 N2 C6 C9 -178.9(5) . . . . ?
C12 N2 C6 C5 177.8(5) . . . . ?
Ru1 N2 C6 C5 -0.8(7) . . . . ?
N1 C5 C6 N2 2.9(8) . . . . ?
C4 C5 C6 N2 -176.5(5) . . . . ?
N1 C5 C6 C9 -178.9(5) . . . . ?
C4 C5 C6 C9 1.7(9) . . . . ?
C3 C4 C7 C8 -178.7(8) . . . . ?
C5 C4 C7 C8 -0.2(11) . . . . ?
C4 C7 C8 C9 1.0(13) . . . . ?
N2 C6 C9 C10 -2.4(9) . . . . ?
C5 C6 C9 C10 179.6(6) . . . . ?
N2 C6 C9 C8 177.1(6) . . . . ?
C5 C6 C9 C8 -0.9(9) . . . . ?
C7 C8 C9 C6 -0.4(11) . . . . ?
C7 C8 C9 C10 179.0(7) . . . . ?
C6 C9 C10 C11 2.3(10) . . . . ?
C8 C9 C10 C11 -177.2(7) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C6 N2 C12 C11 3.4(8) . . . . ?
Ru1 N2 C12 C11 -178.1(4) . . . . ?
C6 N2 C12 C13 -175.7(5) . . . . ?
Ru1 N2 C12 C13 2.8(6) . . . . ?
C10 C11 C12 N2 -3.4(9) . . . . ?
C10 C11 C12 C13 175.5(6) . . . . ?
C14 N5 C13 N3 -3.8(9) . . . . ?
C14 N5 C13 C12 176.8(5) . . . . ?
N4 N3 C13 N5 3.2(9) . . . . ?
Ru1 N3 C13 N5 -176.9(5) . . . . ?
N4 N3 C13 C12 -177.3(5) . . . . ?
Ru1 N3 C13 C12 2.5(6) . . . . ?
N2 C12 C13 N5 176.1(5) . . . . ?
C11 C12 C13 N5 -2.9(10) . . . . ?
N2 C12 C13 N3 -3.4(7) . . . . ?
C11 C12 C13 N3 177.6(6) . . . . ?
C13 N5 C14 C23 2.0(9) . . . . ?
C13 N5 C14 C15 -176.4(6) . . . . ?
N5 C14 C15 C20 179.3(6) . . . . ?
C23 C14 C15 C20 0.9(10) . . . . ?
N5 C14 C15 C16 -0.2(11) . . . . ?
C23 C14 C15 C16 -178.6(7) . . . . ?
C20 C15 C16 C17 0.1(14) . . . . ?
C14 C15 C16 C17 179.6(8) . . . . ?
C15 C16 C17 C18 -0.1(16) . . . . ?
C16 C17 C18 C19 0.6(17) . . . . ?
C17 C18 C19 C20 -1.0(14) . . . . ?
C16 C15 C20 C21 178.3(7) . . . . ?
C14 C15 C20 C21 -1.2(11) . . . . ?
C16 C15 C20 C19 -0.6(11) . . . . ?
C14 C15 C20 C19 180.0(6) . . . . ?
C18 C19 C20 C15 1.0(12) . . . . ?
C18 C19 C20 C21 -177.9(8) . . . . ?
C15 C20 C21 C22 1.3(11) . . . . ?
C19 C20 C21 C22 -179.9(7) . . . . ?
C20 C21 C22 C23 -0.9(11) . . . . ?
N3 N4 C23 C14 -0.7(9) . . . . ?
N3 N4 C23 C22 178.4(6) . . . . ?
N5 C14 C23 N4 0.1(10) . . . . ?
C15 C14 C23 N4 178.5(6) . . . . ?
N5 C14 C23 C22 -179.0(6) . . . . ?
C15 C14 C23 C22 -0.6(10) . . . . ?
C21 C22 C23 N4 -178.5(6) . . . . ?
C21 C22 C23 C14 0.6(11) . . . . ?
C26 N8 C24 C25 -0.8(8) . . . . ?
Ru1 N8 C24 C25 -174.8(5) . . . . ?
N8 C24 C25 S1 0.7(8) . . . . ?
C26 S1 C25 C24 -0.3(6) . . . . ?
C24 N8 C26 C27 -176.1(5) . . . . ?
Ru1 N8 C26 C27 -0.7(6) . . . . ?
C24 N8 C26 S1 0.6(6) . . . . ?
Ru1 N8 C26 S1 175.9(3) . . . . ?
C25 S1 C26 N8 -0.2(5) . . . . ?
C25 S1 C26 C27 176.1(6) . . . . ?
C31 N7 C27 C28 -1.3(8) . . . . ?
Ru1 N7 C27 C28 -178.0(4) . . . . ?
C31 N7 C27 C26 176.4(5) . . . . ?
Ru1 N7 C27 C26 -0.2(6) . . . . ?
N8 C26 C27 N7 0.6(7) . . . . ?
S1 C26 C27 N7 -175.5(4) . . . . ?
N8 C26 C27 C28 178.1(6) . . . . ?
S1 C26 C27 C28 2.0(9) . . . . ?
N7 C27 C28 C29 -0.1(8) . . . . ?
C26 C27 C28 C29 -177.3(6) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 C31 -1.0(8) . . . . ?
C27 N7 C31 C30 1.6(7) . . . . ?
Ru1 N7 C31 C30 178.2(4) . . . . ?
C27 N7 C31 C32 -178.5(5) . . . . ?
Ru1 N7 C31 C32 -1.9(6) . . . . ?
C29 C30 C31 N7 -0.4(8) . . . . ?
C29 C30 C31 C32 179.6(5) . . . . ?
C34 N6 C32 C31 -178.8(5) . . . . ?
Ru1 N6 C32 C31 1.2(6) . . . . ?
C34 N6 C32 S2 0.6(6) . . . . ?
Ru1 N6 C32 S2 -179.4(2) . . . . ?
N7 C31 C32 N6 0.4(7) . . . . ?
C30 C31 C32 N6 -179.7(5) . . . . ?
N7 C31 C32 S2 -179.0(4) . . . . ?
C30 C31 C32 S2 1.0(8) . . . . ?
C33 S2 C32 N6 -0.2(4) . . . . ?
C33 S2 C32 C31 179.2(5) . . . . ?
C32 S2 C33 C34 -0.3(5) . . . . ?
C32 N6 C34 C33 -0.9(7) . . . . ?
Ru1 N6 C34 C33 179.2(4) . . . . ?
S2 C33 C34 N6 0.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        59.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 879756'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Ru(dtzp)pta

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Ru(dtzp)(pta)][ClO~4~]~2'
_chemical_formula_sum            'C40 H26 Cl2 N10 O8 Ru S2'
_chemical_formula_weight         1010.80

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_H-M   P-1

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

_cell_length_a                   12.006(2)
_cell_length_b                   12.472(3)
_cell_length_c                   15.858(3)
_cell_angle_alpha                108.327(3)
_cell_angle_beta                 95.192(3)
_cell_angle_gamma                112.091(3)
_cell_volume                     2029.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       bar
_exptl_crystal_colour            purplish-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8466
_exptl_absorpt_correction_T_max  0.8860
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(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 SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16671
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8667
_reflns_number_gt                7410
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0599P)²+2.3513P] 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         8667
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.000244(18) 0.840809(18) 0.212746(14) 0.01419(8) Uani 1 1 d . . .
S1 S 0.10997(7) 0.90727(7) 0.50834(5) 0.02461(16) Uani 1 1 d . . .
S2 S -0.38975(6) 0.68493(7) 0.05130(5) 0.02337(16) Uani 1 1 d . . .
Cl1 Cl 0.59267(6) 0.36006(7) 0.17439(5) 0.02698(16) Uani 1 1 d . . .
Cl2 Cl 0.54704(7) 0.96800(7) 0.30440(5) 0.02878(17) Uani 1 1 d . . .
N1 N 0.0013(2) 0.6642(2) 0.16766(15) 0.0171(4) Uani 1 1 d . . .
N2 N 0.1395(2) 0.8738(2) 0.15320(15) 0.0165(4) Uani 1 1 d . . .
N3 N 0.0568(2) 1.0260(2) 0.23311(15) 0.0163(4) Uani 1 1 d . . .
N4 N 0.0018(2) 1.0978(2) 0.27645(15) 0.0180(5) Uani 1 1 d . . .
N5 N 0.2150(2) 1.1960(2) 0.21000(16) 0.0199(5) Uani 1 1 d . . .
N6 N -0.1549(2) 0.7824(2) 0.11052(15) 0.0164(4) Uani 1 1 d . . .
N7 N -0.1357(2) 0.7971(2) 0.27739(15) 0.0166(4) Uani 1 1 d . . .
N8 N 0.0985(2) 0.8891(2) 0.34241(16) 0.0181(5) Uani 1 1 d . . .
N9 N 0.9309(3) 0.1393(3) 0.07535(19) 0.0335(6) Uani 1 1 d . . .
N10 N 0.3392(4) 0.2926(5) 0.4282(3) 0.0792(15) Uani 1 1 d . . .
O1 O 0.4940(2) 0.3558(3) 0.22000(16) 0.0395(6) Uani 1 1 d . . .
O2 O 0.5592(3) 0.2361(2) 0.1081(2) 0.0550(8) Uani 1 1 d . . .
O3 O 0.6075(2) 0.4429(2) 0.12595(15) 0.0320(5) Uani 1 1 d . . .
O4 O 0.7040(2) 0.4006(4) 0.2395(2) 0.0710(11) Uani 1 1 d . . .
O5 O 0.5061(2) 0.9083(2) 0.36666(17) 0.0437(6) Uani 1 1 d . . .
O6 O 0.6747(3) 1.0533(3) 0.34076(19) 0.0596(9) Uani 1 1 d . . .
O7 O 0.5306(3) 0.8760(3) 0.21716(16) 0.0455(7) Uani 1 1 d . . .
O8 O 0.4745(3) 1.0353(3) 0.29490(19) 0.0558(8) Uani 1 1 d . . .
C1 C -0.0705(3) 0.5577(3) 0.17537(18) 0.0199(5) Uani 1 1 d . . .
H1 H -0.1375 0.5548 0.2036 0.024 Uiso 1 1 calc R . .
C2 C -0.0498(3) 0.4494(3) 0.1429(2) 0.0229(6) Uani 1 1 d . . .
H2 H -0.1035 0.3748 0.1487 0.027 Uiso 1 1 calc R . .
C3 C 0.0474(3) 0.4509(3) 0.10291(19) 0.0233(6) Uani 1 1 d . . .
H3 H 0.0620 0.3783 0.0820 0.028 Uiso 1 1 calc R . .
C4 C 0.1253(3) 0.5617(3) 0.09338(18) 0.0198(6) Uani 1 1 d . . .
C5 C 0.2306(3) 0.5780(3) 0.05383(19) 0.0232(6) Uani 1 1 d . . .
H5 H 0.2508 0.5092 0.0312 0.028 Uiso 1 1 calc R . .
C6 C 0.3023(3) 0.6881(3) 0.0475(2) 0.0240(6) Uani 1 1 d . . .
H6 H 0.3710 0.6944 0.0206 0.029 Uiso 1 1 calc R . .
C7 C 0.2758(3) 0.7950(3) 0.08089(18) 0.0199(6) Uani 1 1 d . . .
C8 C 0.1725(2) 0.7793(2) 0.11831(18) 0.0169(5) Uani 1 1 d . . .
C9 C 0.0976(2) 0.6649(2) 0.12629(17) 0.0171(5) Uani 1 1 d . . .
C10 C 0.3451(3) 0.9156(3) 0.08173(19) 0.0224(6) Uani 1 1 d . . .
H10 H 0.4153 0.9304 0.0560 0.027 Uiso 1 1 calc R . .
C11 C 0.3124(2) 1.0121(3) 0.11931(19) 0.0202(6) Uani 1 1 d . . .
H11 H 0.3605 1.0934 0.1209 0.024 Uiso 1 1 calc R . .
C12 C 0.2071(2) 0.9880(2) 0.15498(18) 0.0176(5) Uani 1 1 d . . .
C13 C 0.1580(2) 1.0764(2) 0.20066(18) 0.0180(5) Uani 1 1 d . . .
C14 C 0.1652(3) 1.2672(3) 0.25600(19) 0.0210(6) Uani 1 1 d . . .
C15 C 0.0554(3) 1.2162(3) 0.28676(18) 0.0197(6) Uani 1 1 d . . .
C16 C 0.0180(3) 1.3164(3) 0.32771(19) 0.0222(6) Uani 1 1 d . . .
C17 C -0.0821(3) 1.3234(3) 0.3611(2) 0.0244(6) Uani 1 1 d . . .
H17 H -0.1464 1.2517 0.3633 0.029 Uiso 1 1 calc R . .
C18 C -0.0855(3) 1.4421(3) 0.3921(2) 0.0286(7) Uani 1 1 d . . .
H18 H -0.1547 1.4483 0.4141 0.034 Uiso 1 1 calc R . .
C19 C 0.0068(3) 1.5477(3) 0.3914(2) 0.0308(7) Uani 1 1 d . . .
H19 H 0.0012 1.6252 0.4142 0.037 Uiso 1 1 calc R . .
C20 C 0.1104(3) 1.5427(3) 0.3571(2) 0.0282(7) Uani 1 1 d . . .
C21 C 0.1110(3) 1.4243(3) 0.3240(2) 0.0240(6) Uani 1 1 d . . .
C22 C 0.2034(3) 1.4013(3) 0.2821(2) 0.0235(6) Uani 1 1 d . . .
C23 C 0.2997(3) 1.4973(3) 0.2735(2) 0.0304(7) Uani 1 1 d . . .
H23 H 0.3620 1.4832 0.2451 0.036 Uiso 1 1 calc R . .
C24 C 0.3031(3) 1.6180(3) 0.3084(2) 0.0346(8) Uani 1 1 d . . .
H24 H 0.3704 1.6860 0.3044 0.042 Uiso 1 1 calc R . .
C25 C 0.2131(3) 1.6408(3) 0.3478(2) 0.0335(7) Uani 1 1 d . . .
H25 H 0.2190 1.7234 0.3694 0.040 Uiso 1 1 calc R . .
C26 C -0.1762(3) 0.7754(2) 0.02167(18) 0.0189(5) Uani 1 1 d . . .
H26 H -0.1115 0.8037 -0.0074 0.023 Uiso 1 1 calc R . .
C27 C -0.2978(3) 0.7245(3) -0.0206(2) 0.0225(6) Uani 1 1 d . . .
H27 H -0.3280 0.7125 -0.0819 0.027 Uiso 1 1 calc R . .
C28 C -0.2605(2) 0.7396(2) 0.13615(18) 0.0178(5) Uani 1 1 d . . .
C29 C -0.2547(3) 0.7451(2) 0.22973(19) 0.0183(5) Uani 1 1 d . . .
C30 C -0.3514(3) 0.7031(3) 0.2706(2) 0.0243(6) Uani 1 1 d . . .
H30 H -0.4351 0.6681 0.2378 0.029 Uiso 1 1 calc R . .
C31 C -0.3228(3) 0.7136(3) 0.3604(2) 0.0284(7) Uani 1 1 d . . .
H31 H -0.3878 0.6855 0.3894 0.034 Uiso 1 1 calc R . .
C32 C -0.2001(3) 0.7648(3) 0.4088(2) 0.0245(6) Uani 1 1 d . . .
H32 H -0.1806 0.7710 0.4701 0.029 Uiso 1 1 calc R . .
C33 C -0.1073(3) 0.8063(2) 0.36485(18) 0.0191(5) Uani 1 1 d . . .
C34 C 0.0267(3) 0.8629(2) 0.39942(18) 0.0185(5) Uani 1 1 d . . .
C35 C 0.2457(3) 0.9637(3) 0.4752(2) 0.0256(6) Uani 1 1 d . . .
H35 H 0.3260 1.0016 0.5144 0.031 Uiso 1 1 calc R . .
C36 C 0.2228(3) 0.9467(2) 0.38557(19) 0.0211(6) Uani 1 1 d . . .
H36 H 0.2866 0.9722 0.3551 0.025 Uiso 1 1 calc R . .
C37 C 0.7305(3) 0.0560(4) 0.1323(3) 0.0377(8) Uani 1 1 d . . .
C38 C 0.8428(3) 0.1021(3) 0.0995(2) 0.0266(6) Uani 1 1 d . . .
C39 C 0.5681(4) 0.3400(5) 0.4230(3) 0.0535(11) Uani 1 1 d . . .
C40 C 0.4390(4) 0.3136(5) 0.4264(3) 0.0531(11) 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 N2 1.967(2) . ?
Ru1 N7 1.999(2) . ?
Ru1 N3 2.052(2) . ?
Ru1 N8 2.057(2) . ?
Ru1 N6 2.078(2) . ?
Ru1 N1 2.097(2) . ?
S1 C35 1.718(3) . ?
S1 C34 1.720(3) . ?
S2 C28 1.712(3) . ?
S2 C27 1.713(3) . ?
Cl1 O4 1.422(3) . ?
Cl1 O1 1.436(2) . ?
Cl1 O3 1.440(2) . ?
Cl1 O2 1.446(3) . ?
Cl2 O6 1.429(3) . ?
Cl2 O5 1.431(3) . ?
Cl2 O7 1.432(3) . ?
Cl2 O8 1.446(3) . ?
N1 C1 1.335(4) . ?
N1 C9 1.379(3) . ?
N2 C12 1.338(4) . ?
N2 C8 1.354(3) . ?
N3 N4 1.360(3) . ?
N3 C13 1.371(4) . ?
N4 C15 1.318(4) . ?
N5 C14 1.323(4) . ?
N5 C13 1.338(4) . ?
N6 C28 1.334(4) . ?
N6 C26 1.378(4) . ?
N7 C29 1.354(3) . ?
N7 C33 1.355(3) . ?
N8 C34 1.335(4) . ?
N8 C36 1.382(4) . ?
N9 C38 1.139(4) . ?
N10 C40 1.132(6) . ?
C1 C2 1.410(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.404(4) . ?
C4 C5 1.436(4) . ?
C5 C6 1.361(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.438(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C10 1.414(4) . ?
C8 C9 1.424(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.467(4) . ?
C14 C15 1.436(4) . ?
C14 C22 1.461(4) . ?
C15 C16 1.467(4) . ?
C16 C17 1.377(4) . ?
C16 C21 1.411(4) . ?
C17 C18 1.423(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(4) . ?
C20 C25 1.432(5) . ?
C21 C22 1.417(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.414(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.357(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.458(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.460(4) . ?
C35 C36 1.355(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.466(5) . ?
C39 C40 1.469(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 N7 174.57(9) . . ?
N2 Ru1 N3 77.48(9) . . ?
N7 Ru1 N3 106.77(9) . . ?
N2 Ru1 N8 98.25(9) . . ?
N7 Ru1 N8 78.52(9) . . ?
N3 Ru1 N8 90.53(9) . . ?
N2 Ru1 N6 104.99(9) . . ?
N7 Ru1 N6 78.39(9) . . ?
N3 Ru1 N6 93.50(8) . . ?
N8 Ru1 N6 156.74(9) . . ?
N2 Ru1 N1 79.92(9) . . ?
N7 Ru1 N1 95.77(9) . . ?
N3 Ru1 N1 157.39(9) . . ?
N8 Ru1 N1 92.30(8) . . ?
N6 Ru1 N1 92.70(8) . . ?
C35 S1 C34 90.18(14) . . ?
C28 S2 C27 89.90(14) . . ?
O4 Cl1 O1 109.66(17) . . ?
O4 Cl1 O3 110.65(17) . . ?
O1 Cl1 O3 109.76(15) . . ?
O4 Cl1 O2 110.4(2) . . ?
O1 Cl1 O2 108.30(16) . . ?
O3 Cl1 O2 108.00(15) . . ?
O6 Cl2 O5 108.76(15) . . ?
O6 Cl2 O7 110.25(19) . . ?
O5 Cl2 O7 109.77(17) . . ?
O6 Cl2 O8 109.8(2) . . ?
O5 Cl2 O8 108.60(19) . . ?
O7 Cl2 O8 109.67(16) . . ?
C1 N1 C9 117.4(2) . . ?
C1 N1 Ru1 131.36(19) . . ?
C9 N1 Ru1 111.19(17) . . ?
C12 N2 C8 120.8(2) . . ?
C12 N2 Ru1 121.61(18) . . ?
C8 N2 Ru1 117.25(18) . . ?
N4 N3 C13 120.4(2) . . ?
N4 N3 Ru1 124.31(18) . . ?
C13 N3 Ru1 115.27(17) . . ?
C15 N4 N3 115.2(2) . . ?
C14 N5 C13 113.6(2) . . ?
C28 N6 C26 111.4(2) . . ?
C28 N6 Ru1 112.81(18) . . ?
C26 N6 Ru1 135.75(19) . . ?
C29 N7 C33 121.3(2) . . ?
C29 N7 Ru1 119.19(18) . . ?
C33 N7 Ru1 119.06(18) . . ?
C34 N8 C36 111.9(2) . . ?
C34 N8 Ru1 113.39(18) . . ?
C36 N8 Ru1 134.7(2) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C9 C4 C3 116.8(3) . . ?
C9 C4 C5 117.5(3) . . ?
C3 C4 C5 125.7(3) . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C10 116.5(2) . . ?
C8 C7 C6 116.8(3) . . ?
C10 C7 C6 126.7(3) . . ?
N2 C8 C7 122.1(3) . . ?
N2 C8 C9 115.1(2) . . ?
C7 C8 C9 122.7(2) . . ?
N1 C9 C4 124.1(3) . . ?
N1 C9 C8 116.4(2) . . ?
C4 C9 C8 119.6(2) . . ?
C11 C10 C7 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C7 C10 H10 119.5 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 120.8(2) . . ?
N2 C12 C13 111.1(2) . . ?
C11 C12 C13 128.1(3) . . ?
N5 C13 N3 126.0(2) . . ?
N5 C13 C12 119.5(3) . . ?
N3 C13 C12 114.4(2) . . ?
N5 C14 C15 121.8(2) . . ?
N5 C14 C22 129.5(3) . . ?
C15 C14 C22 108.7(2) . . ?
N4 C15 C14 122.8(2) . . ?
N4 C15 C16 128.9(3) . . ?
C14 C15 C16 108.3(2) . . ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 135.4(3) . . ?
C21 C16 C15 104.7(3) . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 116.0(3) . . ?
C21 C20 C25 114.9(3) . . ?
C19 C20 C25 129.1(3) . . ?
C20 C21 C16 123.1(3) . . ?
C20 C21 C22 123.3(3) . . ?
C16 C21 C22 113.6(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 C14 135.2(3) . . ?
C21 C22 C14 104.6(3) . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C25 C24 C23 122.6(3) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C27 C26 N6 114.1(3) . . ?
C27 C26 H26 123.0 . . ?
N6 C26 H26 123.0 . . ?
C26 C27 S2 111.0(2) . . ?
C26 C27 H27 124.5 . . ?
S2 C27 H27 124.5 . . ?
N6 C28 C29 118.7(2) . . ?
N6 C28 S2 113.5(2) . . ?
C29 C28 S2 127.8(2) . . ?
N7 C29 C30 120.5(3) . . ?
N7 C29 C28 110.7(2) . . ?
C30 C29 C28 128.8(3) . . ?
C31 C30 C29 118.4(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N7 C33 C32 120.7(3) . . ?
N7 C33 C34 110.2(2) . . ?
C32 C33 C34 129.1(3) . . ?
N8 C34 C33 118.5(2) . . ?
N8 C34 S1 112.9(2) . . ?
C33 C34 S1 128.6(2) . . ?
C36 C35 S1 110.8(2) . . ?
C36 C35 H35 124.6 . . ?
S1 C35 H35 124.6 . . ?
C35 C36 N8 114.2(3) . . ?
C35 C36 H36 122.9 . . ?
N8 C36 H36 122.9 . . ?
N9 C38 C37 179.0(4) . . ?
N10 C40 C39 179.5(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
N2 Ru1 N1 C1 -179.7(2) . . . . ?
N7 Ru1 N1 C1 3.6(2) . . . . ?
N3 Ru1 N1 C1 179.2(2) . . . . ?
N8 Ru1 N1 C1 82.3(2) . . . . ?
N6 Ru1 N1 C1 -75.0(2) . . . . ?
N2 Ru1 N1 C9 2.96(17) . . . . ?
N7 Ru1 N1 C9 -173.70(17) . . . . ?
N3 Ru1 N1 C9 1.9(3) . . . . ?
N8 Ru1 N1 C9 -95.02(18) . . . . ?
N6 Ru1 N1 C9 107.70(17) . . . . ?
N7 Ru1 N2 C12 -138.6(9) . . . . ?
N3 Ru1 N2 C12 3.25(19) . . . . ?
N8 Ru1 N2 C12 -85.5(2) . . . . ?
N6 Ru1 N2 C12 93.6(2) . . . . ?
N1 Ru1 N2 C12 -176.3(2) . . . . ?
N7 Ru1 N2 C8 34.8(10) . . . . ?
N3 Ru1 N2 C8 176.6(2) . . . . ?
N8 Ru1 N2 C8 87.93(19) . . . . ?
N6 Ru1 N2 C8 -93.06(19) . . . . ?
N1 Ru1 N2 C8 -2.95(18) . . . . ?
N2 Ru1 N3 N4 178.7(2) . . . . ?
N7 Ru1 N3 N4 -4.9(2) . . . . ?
N8 Ru1 N3 N4 -83.0(2) . . . . ?
N6 Ru1 N3 N4 74.1(2) . . . . ?
N1 Ru1 N3 N4 179.73(19) . . . . ?
N2 Ru1 N3 C13 -2.27(17) . . . . ?
N7 Ru1 N3 C13 174.23(17) . . . . ?
N8 Ru1 N3 C13 96.07(19) . . . . ?
N6 Ru1 N3 C13 -106.85(18) . . . . ?
N1 Ru1 N3 C13 -1.2(3) . . . . ?
C13 N3 N4 C15 -2.3(3) . . . . ?
Ru1 N3 N4 C15 176.78(18) . . . . ?
N2 Ru1 N6 C28 171.39(18) . . . . ?
N7 Ru1 N6 C28 -4.23(18) . . . . ?
N3 Ru1 N6 C28 -110.65(18) . . . . ?
N8 Ru1 N6 C28 -11.1(3) . . . . ?
N1 Ru1 N6 C28 91.10(19) . . . . ?
N2 Ru1 N6 C26 -7.7(3) . . . . ?
N7 Ru1 N6 C26 176.7(3) . . . . ?
N3 Ru1 N6 C26 70.3(3) . . . . ?
N8 Ru1 N6 C26 169.8(2) . . . . ?
N1 Ru1 N6 C26 -88.0(2) . . . . ?
N2 Ru1 N7 C29 -123.9(9) . . . . ?
N3 Ru1 N7 C29 95.20(19) . . . . ?
N8 Ru1 N7 C29 -177.8(2) . . . . ?
N6 Ru1 N7 C29 5.01(19) . . . . ?
N1 Ru1 N7 C29 -86.57(19) . . . . ?
N2 Ru1 N7 C33 48.4(10) . . . . ?
N3 Ru1 N7 C33 -92.57(19) . . . . ?
N8 Ru1 N7 C33 -5.51(18) . . . . ?
N6 Ru1 N7 C33 177.2(2) . . . . ?
N1 Ru1 N7 C33 85.66(19) . . . . ?
N2 Ru1 N8 C34 -172.63(18) . . . . ?
N7 Ru1 N8 C34 2.94(17) . . . . ?
N3 Ru1 N8 C34 109.95(18) . . . . ?
N6 Ru1 N8 C34 9.8(3) . . . . ?
N1 Ru1 N8 C34 -92.48(18) . . . . ?
N2 Ru1 N8 C36 10.1(3) . . . . ?
N7 Ru1 N8 C36 -174.3(3) . . . . ?
N3 Ru1 N8 C36 -67.3(2) . . . . ?
N6 Ru1 N8 C36 -167.5(2) . . . . ?
N1 Ru1 N8 C36 90.2(2) . . . . ?
C9 N1 C1 C2 0.0(4) . . . . ?
Ru1 N1 C1 C2 -177.2(2) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C9 0.1(4) . . . . ?
C2 C3 C4 C5 179.6(3) . . . . ?
C9 C4 C5 C6 0.0(4) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C5 C6 C7 C10 177.4(3) . . . . ?
C12 N2 C8 C7 -1.5(4) . . . . ?
Ru1 N2 C8 C7 -174.95(19) . . . . ?
C12 N2 C8 C9 175.8(2) . . . . ?
Ru1 N2 C8 C9 2.4(3) . . . . ?
C10 C7 C8 N2 0.4(4) . . . . ?
C6 C7 C8 N2 178.9(2) . . . . ?
C10 C7 C8 C9 -176.8(2) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C1 N1 C9 C4 -1.0(4) . . . . ?
Ru1 N1 C9 C4 176.8(2) . . . . ?
C1 N1 C9 C8 179.6(2) . . . . ?
Ru1 N1 C9 C8 -2.6(3) . . . . ?
C3 C4 C9 N1 0.9(4) . . . . ?
C5 C4 C9 N1 -178.6(2) . . . . ?
C3 C4 C9 C8 -179.7(2) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
N2 C8 C9 N1 0.4(3) . . . . ?
C7 C8 C9 N1 177.7(2) . . . . ?
N2 C8 C9 C4 -179.1(2) . . . . ?
C7 C8 C9 C4 -1.8(4) . . . . ?
C8 C7 C10 C11 1.1(4) . . . . ?
C6 C7 C10 C11 -177.3(3) . . . . ?
C7 C10 C11 C12 -1.5(4) . . . . ?
C8 N2 C12 C11 1.2(4) . . . . ?
Ru1 N2 C12 C11 174.31(19) . . . . ?
C8 N2 C12 C13 -176.6(2) . . . . ?
Ru1 N2 C12 C13 -3.4(3) . . . . ?
C10 C11 C12 N2 0.3(4) . . . . ?
C10 C11 C12 C13 177.6(3) . . . . ?
C14 N5 C13 N3 0.6(4) . . . . ?
C14 N5 C13 C12 -177.0(2) . . . . ?
N4 N3 C13 N5 2.7(4) . . . . ?
Ru1 N3 C13 N5 -176.5(2) . . . . ?
N4 N3 C13 C12 -179.6(2) . . . . ?
Ru1 N3 C13 C12 1.2(3) . . . . ?
N2 C12 C13 N5 179.1(2) . . . . ?
C11 C12 C13 N5 1.5(4) . . . . ?
N2 C12 C13 N3 1.2(3) . . . . ?
C11 C12 C13 N3 -176.3(3) . . . . ?
C13 N5 C14 C15 -3.8(4) . . . . ?
C13 N5 C14 C22 178.0(3) . . . . ?
N3 N4 C15 C14 -1.0(4) . . . . ?
N3 N4 C15 C16 178.1(2) . . . . ?
N5 C14 C15 N4 4.3(4) . . . . ?
C22 C14 C15 N4 -177.1(3) . . . . ?
N5 C14 C15 C16 -174.9(2) . . . . ?
C22 C14 C15 C16 3.6(3) . . . . ?
N4 C15 C16 C17 -5.8(5) . . . . ?
C14 C15 C16 C17 173.4(3) . . . . ?
N4 C15 C16 C21 177.7(3) . . . . ?
C14 C15 C16 C21 -3.1(3) . . . . ?
C21 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C18 C19 C20 C25 177.7(3) . . . . ?
C19 C20 C21 C16 -2.7(4) . . . . ?
C25 C20 C21 C16 179.6(3) . . . . ?
C19 C20 C21 C22 175.8(3) . . . . ?
C25 C20 C21 C22 -1.9(4) . . . . ?
C17 C16 C21 C20 3.0(4) . . . . ?
C15 C16 C21 C20 -179.8(3) . . . . ?
C17 C16 C21 C22 -175.6(3) . . . . ?
C15 C16 C21 C22 1.5(3) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C16 C21 C22 C23 179.9(3) . . . . ?
C20 C21 C22 C14 -178.0(3) . . . . ?
C16 C21 C22 C14 0.6(3) . . . . ?
N5 C14 C22 C23 -3.4(6) . . . . ?
C15 C14 C22 C23 178.3(3) . . . . ?
N5 C14 C22 C21 175.8(3) . . . . ?
C15 C14 C22 C21 -2.6(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C14 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C20 0.9(5) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C19 C20 C25 C24 -176.6(3) . . . . ?
C28 N6 C26 C27 -1.6(3) . . . . ?
Ru1 N6 C26 C27 177.50(19) . . . . ?
N6 C26 C27 S2 0.6(3) . . . . ?
C28 S2 C27 C26 0.4(2) . . . . ?
C26 N6 C28 C29 -177.5(2) . . . . ?
Ru1 N6 C28 C29 3.2(3) . . . . ?
C26 N6 C28 S2 1.9(3) . . . . ?
Ru1 N6 C28 S2 -177.40(12) . . . . ?
C27 S2 C28 N6 -1.4(2) . . . . ?
C27 S2 C28 C29 177.9(3) . . . . ?
C33 N7 C29 C30 2.0(4) . . . . ?
Ru1 N7 C29 C30 174.0(2) . . . . ?
C33 N7 C29 C28 -176.7(2) . . . . ?
Ru1 N7 C29 C28 -4.6(3) . . . . ?
N6 C28 C29 N7 0.7(3) . . . . ?
S2 C28 C29 N7 -178.60(19) . . . . ?
N6 C28 C29 C30 -177.8(3) . . . . ?
S2 C28 C29 C30 2.9(4) . . . . ?
N7 C29 C30 C31 -1.3(4) . . . . ?
C28 C29 C30 C31 177.1(3) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C29 N7 C33 C32 -1.3(4) . . . . ?
Ru1 N7 C33 C32 -173.37(19) . . . . ?
C29 N7 C33 C34 178.7(2) . . . . ?
Ru1 N7 C33 C34 6.6(3) . . . . ?
C31 C32 C33 N7 -0.1(4) . . . . ?
C31 C32 C33 C34 180.0(3) . . . . ?
C36 N8 C34 C33 177.6(2) . . . . ?
Ru1 N8 C34 C33 -0.4(3) . . . . ?
C36 N8 C34 S1 -0.6(3) . . . . ?
Ru1 N8 C34 S1 -178.48(11) . . . . ?
N7 C33 C34 N8 -3.9(3) . . . . ?
C32 C33 C34 N8 176.1(3) . . . . ?
N7 C33 C34 S1 173.90(19) . . . . ?
C32 C33 C34 S1 -6.1(4) . . . . ?
C35 S1 C34 N8 0.4(2) . . . . ?
C35 S1 C34 C33 -177.5(2) . . . . ?
C34 S1 C35 C36 -0.1(2) . . . . ?
S1 C35 C36 N8 -0.1(3) . . . . ?
C34 N8 C36 C35 0.4(3) . . . . ?
Ru1 N8 C36 C35 177.77(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 879757'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Ru(dtzp)ptp

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[Ru(dtzp)(ptp)](ClO~4)~2'
_chemical_formula_sum            'C42 H28 Cl2 N10 O8 Ru S2'
_chemical_formula_weight         1036.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.052(2)
_cell_length_b                   12.336(3)
_cell_length_c                   16.060(3)
_cell_angle_alpha                97.37(3)
_cell_angle_beta                 109.39(3)
_cell_angle_gamma                109.22(3)
_cell_volume                     2049.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      1.640
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_T_max  0.8696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17097
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.09
_reflns_number_total             8780
_reflns_number_gt                5712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0941P)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         8780
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.35362(4) 0.50541(4) 0.21334(3) 0.01168(13) Uani 1 1 d . . .
N1 N 0.1718(4) 0.5091(4) 0.1649(3) 0.0130(9) Uani 1 1 d . . .
N2 N 0.3869(4) 0.6381(4) 0.1566(3) 0.0120(9) Uani 1 1 d . . .
N3 N 0.5440(4) 0.5556(4) 0.2383(3) 0.0126(9) Uani 1 1 d . . .
N4 N 0.6188(4) 0.5028(4) 0.2802(3) 0.0122(9) Uani 1 1 d . . .
N5 N 0.7199(4) 0.7042(4) 0.2251(3) 0.0145(9) Uani 1 1 d . . .
N6 N 0.2923(4) 0.3510(4) 0.1110(3) 0.0147(9) Uani 1 1 d . . .
N7 N 0.3057(4) 0.3803(4) 0.2761(3) 0.0131(9) Uani 1 1 d . . .
N8 N 0.3994(4) 0.6059(4) 0.3418(3) 0.0151(9) Uani 1 1 d . . .
N9 N 0.1826(7) 0.1847(6) 0.5515(4) 0.0554(19) Uani 1 1 d . . .
N10 N 0.6298(5) 0.4317(4) 0.0680(3) 0.0272(12) Uani 1 1 d . . .
S1 S 0.18563(13) 0.12368(12) 0.05084(9) 0.0181(3) Uani 1 1 d . . .
S2 S 0.41648(13) 0.62406(12) 0.50628(9) 0.0189(3) Uani 1 1 d . . .
C1 C 0.0617(5) 0.4414(5) 0.1675(3) 0.0141(11) Uani 1 1 d . . .
H1 H 0.0587 0.3769 0.1923 0.017 Uiso 1 1 calc R . .
C2 C -0.0506(5) 0.4635(5) 0.1345(4) 0.0184(12) Uani 1 1 d . . .
H2 H -0.1258 0.4139 0.1371 0.022 Uiso 1 1 calc R . .
C3 C -0.0477(5) 0.5593(5) 0.0982(4) 0.0174(12) Uani 1 1 d . . .
H3 H -0.1208 0.5755 0.0773 0.021 Uiso 1 1 calc R . .
C4 C 0.0652(5) 0.6322(5) 0.0929(3) 0.0158(11) Uani 1 1 d . . .
C5 C 0.1719(5) 0.6026(4) 0.1266(3) 0.0124(10) Uani 1 1 d . . .
C6 C 0.0840(5) 0.7364(5) 0.0580(4) 0.0200(12) Uani 1 1 d . . .
H6 H 0.0146 0.7573 0.0348 0.024 Uiso 1 1 calc R . .
C7 C 0.1962(5) 0.8043(5) 0.0571(4) 0.0192(12) Uani 1 1 d . . .
H7 H 0.2026 0.8710 0.0347 0.023 Uiso 1 1 calc R . .
C8 C 0.3072(5) 0.7757(4) 0.0904(3) 0.0150(11) Uani 1 1 d . . .
C9 C 0.2885(5) 0.6730(4) 0.1230(3) 0.0123(11) Uani 1 1 d . . .
C10 C 0.4318(5) 0.8435(5) 0.0977(4) 0.0175(12) Uani 1 1 d . . .
H10 H 0.4467 0.9115 0.0766 0.021 Uiso 1 1 calc R . .
C11 C 0.5309(6) 0.8096(5) 0.1357(4) 0.0186(12) Uani 1 1 d . . .
H11 H 0.6134 0.8554 0.1423 0.022 Uiso 1 1 calc R . .
C12 C 0.5054(5) 0.7037(4) 0.1648(3) 0.0141(11) Uani 1 1 d . . .
C13 C 0.5983(5) 0.6545(4) 0.2109(3) 0.0125(11) Uani 1 1 d . . .
C14 C 0.7964(5) 0.6542(5) 0.2694(3) 0.0139(11) Uani 1 1 d . . .
C15 C 0.9325(5) 0.7079(4) 0.2931(4) 0.0154(11) Uani 1 1 d . . .
C16 C 0.9870(5) 0.8161(5) 0.2731(4) 0.0212(12) Uani 1 1 d . . .
H16 H 0.9351 0.8532 0.2444 0.025 Uiso 1 1 calc R . .
C17 C 1.1158(6) 0.8662(5) 0.2957(4) 0.0296(15) Uani 1 1 d . . .
H17 H 1.1515 0.9372 0.2820 0.035 Uiso 1 1 calc R . .
C18 C 1.1946(5) 0.8109(5) 0.3395(5) 0.0281(14) Uani 1 1 d . . .
H18 H 1.2824 0.8454 0.3547 0.034 Uiso 1 1 calc R . .
C19 C 1.1431(5) 0.7068(5) 0.3598(4) 0.0279(14) Uani 1 1 d . . .
H19 H 1.1970 0.6722 0.3900 0.034 Uiso 1 1 calc R . .
C20 C 1.0106(5) 0.6502(5) 0.3363(4) 0.0175(12) Uani 1 1 d . . .
C21 C 0.9531(5) 0.5357(5) 0.3571(4) 0.0157(11) Uani 1 1 d . . .
C22 C 1.0255(5) 0.4724(5) 0.3925(4) 0.0191(12) Uani 1 1 d . . .
H22 H 1.1122 0.5020 0.4038 0.023 Uiso 1 1 calc R . .
C23 C 0.9706(5) 0.3656(5) 0.4115(4) 0.0228(13) Uani 1 1 d . . .
H23 H 1.0209 0.3254 0.4371 0.027 Uiso 1 1 calc R . .
C24 C 0.8403(5) 0.3190(5) 0.3921(4) 0.0210(12) Uani 1 1 d . . .
H24 H 0.8032 0.2476 0.4049 0.025 Uiso 1 1 calc R . .
C25 C 0.7661(5) 0.3782(4) 0.3542(4) 0.0158(11) Uani 1 1 d . . .
H25 H 0.6786 0.3460 0.3403 0.019 Uiso 1 1 calc R . .
C26 C 0.8212(5) 0.4865(5) 0.3363(4) 0.0179(12) Uani 1 1 d . . .
C27 C 0.7441(5) 0.5497(4) 0.2947(3) 0.0135(11) Uani 1 1 d . . .
C28 C 0.2847(5) 0.3234(5) 0.0226(3) 0.0155(11) Uani 1 1 d . . .
H28 H 0.3145 0.3812 -0.0056 0.019 Uiso 1 1 calc R . .
C29 C 0.2308(5) 0.2063(5) -0.0193(4) 0.0188(12) Uani 1 1 d . . .
H29 H 0.2195 0.1743 -0.0786 0.023 Uiso 1 1 calc R . .
C30 C 0.2427(5) 0.2510(4) 0.1348(3) 0.0140(11) Uani 1 1 d . . .
C31 C 0.2447(5) 0.2642(5) 0.2268(4) 0.0154(11) Uani 1 1 d . . .
C32 C 0.1889(5) 0.1749(5) 0.2633(4) 0.0208(12) Uani 1 1 d . . .
H32 H 0.1470 0.0957 0.2291 0.025 Uiso 1 1 calc R . .
C33 C 0.1977(5) 0.2077(5) 0.3520(4) 0.0199(12) Uani 1 1 d . . .
H33 H 0.1615 0.1495 0.3778 0.024 Uiso 1 1 calc R . .
C34 C 0.2599(5) 0.3263(5) 0.4029(4) 0.0198(12) Uani 1 1 d . . .
H34 H 0.2669 0.3483 0.4626 0.024 Uiso 1 1 calc R . .
C35 C 0.3107(5) 0.4099(5) 0.3622(3) 0.0138(11) Uani 1 1 d . . .
C36 C 0.3729(5) 0.5400(5) 0.3982(3) 0.0144(11) Uani 1 1 d . . .
C37 C 0.4730(5) 0.7521(5) 0.4746(4) 0.0213(12) Uani 1 1 d . . .
H37 H 0.5095 0.8285 0.5134 0.026 Uiso 1 1 calc R . .
C38 C 0.4574(5) 0.7271(4) 0.3853(4) 0.0153(11) Uani 1 1 d . . .
H38 H 0.4830 0.7855 0.3562 0.018 Uiso 1 1 calc R . .
C39 C 0.1851(7) 0.0972(7) 0.5650(4) 0.0391(17) Uani 1 1 d . . .
C40 C 0.1915(8) -0.0131(7) 0.5826(6) 0.054(2) Uani 1 1 d . . .
H40A H 0.2761 -0.0098 0.5942 0.082 Uiso 1 1 calc R . .
H40B H 0.1304 -0.0782 0.5302 0.082 Uiso 1 1 calc R . .
H40C H 0.1722 -0.0245 0.6350 0.082 Uiso 1 1 calc R . .
C41 C 0.5971(5) 0.3452(5) 0.0897(4) 0.0185(12) Uani 1 1 d . . .
C42 C 0.5557(6) 0.2366(6) 0.1186(4) 0.0289(14) Uani 1 1 d . . .
H42A H 0.6268 0.2144 0.1426 0.043 Uiso 1 1 calc R . .
H42B H 0.4884 0.1737 0.0670 0.043 Uiso 1 1 calc R . .
H42C H 0.5247 0.2504 0.1651 0.043 Uiso 1 1 calc R . .
Cl1 Cl 0.46990(13) 0.07123(12) 0.29579(10) 0.0234(3) Uani 1 1 d . . .
Cl2 Cl 0.83685(13) 0.08925(11) 0.15252(9) 0.0195(3) Uani 1 1 d . . .
O1 O 0.5666(4) 0.0714(4) 0.2627(3) 0.0338(11) Uani 1 1 d . . .
O2 O 0.3443(4) 0.0035(4) 0.2245(3) 0.0450(13) Uani 1 1 d . . .
O3 O 0.4853(5) 0.0198(4) 0.3725(3) 0.0436(12) Uani 1 1 d . . .
O4 O 0.4823(4) 0.1925(3) 0.3247(3) 0.0258(9) Uani 1 1 d . . .
O5 O 0.7064(4) 0.0356(4) 0.0842(3) 0.0290(10) Uani 1 1 d . . .
O6 O 0.8498(4) 0.0209(4) 0.2184(3) 0.0354(11) Uani 1 1 d . . .
O7 O 0.9232(4) 0.0861(4) 0.1083(3) 0.0279(10) Uani 1 1 d . . .
O8 O 0.8665(4) 0.2096(4) 0.1956(3) 0.0362(11) 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 N2 1.966(4) . ?
Ru1 N7 1.982(4) . ?
Ru1 N3 2.049(4) . ?
Ru1 N8 2.058(4) . ?
Ru1 N6 2.083(4) . ?
Ru1 N1 2.086(4) . ?
N1 C1 1.333(6) . ?
N1 C5 1.375(6) . ?
N2 C12 1.341(7) . ?
N2 C9 1.361(6) . ?
N3 N4 1.337(5) . ?
N3 C13 1.383(6) . ?
N4 C27 1.351(6) . ?
N5 C13 1.314(6) . ?
N5 C14 1.337(6) . ?
N6 C30 1.347(7) . ?
N6 C28 1.381(6) . ?
N7 C35 1.359(6) . ?
N7 C31 1.361(6) . ?
N8 C36 1.339(7) . ?
N8 C38 1.390(6) . ?
N9 C39 1.135(8) . ?
N10 C41 1.152(7) . ?
S1 C30 1.699(5) . ?
S1 C29 1.715(6) . ?
S2 C36 1.714(5) . ?
S2 C37 1.716(6) . ?
C1 C2 1.411(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(7) . ?
C4 C6 1.447(7) . ?
C5 C9 1.413(7) . ?
C6 C7 1.342(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.444(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(7) . ?
C8 C10 1.414(7) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.417(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.478(7) . ?
C14 C27 1.412(7) . ?
C14 C15 1.442(7) . ?
C15 C16 1.411(7) . ?
C15 C20 1.417(7) . ?
C16 C17 1.363(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.406(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.489(7) . ?
C21 C22 1.388(7) . ?
C21 C26 1.402(7) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.456(7) . ?
C28 C29 1.343(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.456(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.389(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.468(7) . ?
C37 C38 1.364(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.446(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.459(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
Cl1 O1 1.431(4) . ?
Cl1 O2 1.439(4) . ?
Cl1 O3 1.442(5) . ?
Cl1 O4 1.451(4) . ?
Cl2 O8 1.425(4) . ?
Cl2 O6 1.436(4) . ?
Cl2 O5 1.449(4) . ?
Cl2 O7 1.449(4) . ?

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 N7 172.37(17) . . ?
N2 Ru1 N3 77.38(17) . . ?
N7 Ru1 N3 108.45(17) . . ?
N2 Ru1 N8 96.93(17) . . ?
N7 Ru1 N8 78.33(17) . . ?
N3 Ru1 N8 90.82(17) . . ?
N2 Ru1 N6 106.28(17) . . ?
N7 Ru1 N6 78.51(17) . . ?
N3 Ru1 N6 94.92(17) . . ?
N8 Ru1 N6 156.78(18) . . ?
N2 Ru1 N1 80.34(17) . . ?
N7 Ru1 N1 93.72(17) . . ?
N3 Ru1 N1 157.72(17) . . ?
N8 Ru1 N1 91.57(16) . . ?
N6 Ru1 N1 91.55(17) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Ru1 132.0(4) . . ?
C5 N1 Ru1 111.1(3) . . ?
C12 N2 C9 121.3(4) . . ?
C12 N2 Ru1 121.6(3) . . ?
C9 N2 Ru1 116.1(3) . . ?
N4 N3 C13 118.3(4) . . ?
N4 N3 Ru1 125.5(3) . . ?
C13 N3 Ru1 116.1(3) . . ?
N3 N4 C27 118.3(4) . . ?
C13 N5 C14 116.8(4) . . ?
C30 N6 C28 110.5(4) . . ?
C30 N6 Ru1 112.8(3) . . ?
C28 N6 Ru1 136.7(4) . . ?
C35 N7 C31 119.2(4) . . ?
C35 N7 Ru1 120.5(3) . . ?
C31 N7 Ru1 119.1(3) . . ?
C36 N8 C38 112.1(4) . . ?
C36 N8 Ru1 113.3(3) . . ?
C38 N8 Ru1 134.6(4) . . ?
C30 S1 C29 89.8(3) . . ?
C36 S2 C37 90.4(3) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 C6 126.6(5) . . ?
C5 C4 C6 116.8(5) . . ?
N1 C5 C4 124.3(5) . . ?
N1 C5 C9 116.5(4) . . ?
C4 C5 C9 119.2(5) . . ?
C7 C6 C4 123.5(5) . . ?
C7 C6 H6 118.3 . . ?
C4 C6 H6 118.3 . . ?
C6 C7 C8 121.1(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C10 118.1(5) . . ?
C9 C8 C7 115.5(5) . . ?
C10 C8 C7 126.4(5) . . ?
N2 C9 C8 120.5(5) . . ?
N2 C9 C5 115.6(4) . . ?
C8 C9 C5 123.9(5) . . ?
C11 C10 C8 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C8 C10 H10 119.8 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 120.8(5) . . ?
N2 C12 C13 111.6(4) . . ?
C11 C12 C13 127.6(5) . . ?
N5 C13 N3 125.3(5) . . ?
N5 C13 C12 121.7(4) . . ?
N3 C13 C12 113.0(4) . . ?
N5 C14 C27 119.9(5) . . ?
N5 C14 C15 120.3(5) . . ?
C27 C14 C15 119.8(5) . . ?
C16 C15 C20 120.4(5) . . ?
C16 C15 C14 120.4(5) . . ?
C20 C15 C14 119.2(5) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.8(5) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 117.3(5) . . ?
C19 C20 C21 122.2(5) . . ?
C15 C20 C21 120.5(5) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 C20 121.7(5) . . ?
C26 C21 C20 119.7(5) . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 C27 121.3(5) . . ?
C21 C26 C27 118.5(5) . . ?
N4 C27 C14 121.2(5) . . ?
N4 C27 C26 116.8(5) . . ?
C14 C27 C26 122.0(5) . . ?
C29 C28 N6 114.6(5) . . ?
C29 C28 H28 122.7 . . ?
N6 C28 H28 122.7 . . ?
C28 C29 S1 111.2(4) . . ?
C28 C29 H29 124.4 . . ?
S1 C29 H29 124.4 . . ?
N6 C30 C31 117.6(5) . . ?
N6 C30 S1 113.9(4) . . ?
C31 C30 S1 128.5(4) . . ?
N7 C31 C32 121.2(5) . . ?
N7 C31 C30 111.2(4) . . ?
C32 C31 C30 127.5(5) . . ?
C33 C32 C31 118.2(5) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 117.9(5) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
N7 C35 C34 122.5(5) . . ?
N7 C35 C36 108.8(4) . . ?
C34 C35 C36 128.7(5) . . ?
N8 C36 C35 118.6(4) . . ?
N8 C36 S2 113.0(4) . . ?
C35 C36 S2 128.4(4) . . ?
C38 C37 S2 111.2(4) . . ?
C38 C37 H37 124.4 . . ?
S2 C37 H37 124.4 . . ?
C37 C38 N8 113.3(5) . . ?
C37 C38 H38 123.4 . . ?
N8 C38 H38 123.4 . . ?
N9 C39 C40 178.6(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N10 C41 C42 179.0(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Cl1 O2 110.4(3) . . ?
O1 Cl1 O3 109.3(3) . . ?
O2 Cl1 O3 109.7(3) . . ?
O1 Cl1 O4 109.6(2) . . ?
O2 Cl1 O4 108.4(3) . . ?
O3 Cl1 O4 109.5(3) . . ?
O8 Cl2 O6 110.9(3) . . ?
O8 Cl2 O5 109.7(3) . . ?
O6 Cl2 O5 108.8(3) . . ?
O8 Cl2 O7 109.7(3) . . ?
O6 Cl2 O7 108.7(3) . . ?
O5 Cl2 O7 108.9(2) . . ?

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
N2 Ru1 N1 C1 178.3(5) . . . . ?
N7 Ru1 N1 C1 -6.5(5) . . . . ?
N3 Ru1 N1 C1 179.0(4) . . . . ?
N8 Ru1 N1 C1 -84.9(5) . . . . ?
N6 Ru1 N1 C1 72.0(5) . . . . ?
N2 Ru1 N1 C5 -4.2(3) . . . . ?
N7 Ru1 N1 C5 170.9(3) . . . . ?
N3 Ru1 N1 C5 -3.5(6) . . . . ?
N8 Ru1 N1 C5 92.5(3) . . . . ?
N6 Ru1 N1 C5 -110.5(3) . . . . ?
N7 Ru1 N2 C12 134.5(12) . . . . ?
N3 Ru1 N2 C12 -5.9(4) . . . . ?
N8 Ru1 N2 C12 83.3(4) . . . . ?
N6 Ru1 N2 C12 -97.5(4) . . . . ?
N1 Ru1 N2 C12 173.8(4) . . . . ?
N7 Ru1 N2 C9 -34.1(14) . . . . ?
N3 Ru1 N2 C9 -174.6(4) . . . . ?
N8 Ru1 N2 C9 -85.3(4) . . . . ?
N6 Ru1 N2 C9 93.9(4) . . . . ?
N1 Ru1 N2 C9 5.1(3) . . . . ?
N2 Ru1 N3 N4 -177.6(4) . . . . ?
N7 Ru1 N3 N4 7.5(4) . . . . ?
N8 Ru1 N3 N4 85.5(4) . . . . ?
N6 Ru1 N3 N4 -72.0(4) . . . . ?
N1 Ru1 N3 N4 -178.4(4) . . . . ?
N2 Ru1 N3 C13 4.1(3) . . . . ?
N7 Ru1 N3 C13 -170.8(3) . . . . ?
N8 Ru1 N3 C13 -92.9(4) . . . . ?
N6 Ru1 N3 C13 109.7(4) . . . . ?
N1 Ru1 N3 C13 3.3(6) . . . . ?
C13 N3 N4 C27 0.9(6) . . . . ?
Ru1 N3 N4 C27 -177.4(3) . . . . ?
N2 Ru1 N6 C30 -168.1(3) . . . . ?
N7 Ru1 N6 C30 5.8(3) . . . . ?
N3 Ru1 N6 C30 113.6(4) . . . . ?
N8 Ru1 N6 C30 9.9(6) . . . . ?
N1 Ru1 N6 C30 -87.7(4) . . . . ?
N2 Ru1 N6 C28 9.1(5) . . . . ?
N7 Ru1 N6 C28 -177.1(5) . . . . ?
N3 Ru1 N6 C28 -69.2(5) . . . . ?
N8 Ru1 N6 C28 -173.0(4) . . . . ?
N1 Ru1 N6 C28 89.4(5) . . . . ?
N2 Ru1 N7 C35 -46.3(14) . . . . ?
N3 Ru1 N7 C35 92.8(4) . . . . ?
N8 Ru1 N7 C35 5.9(4) . . . . ?
N6 Ru1 N7 C35 -175.8(4) . . . . ?
N1 Ru1 N7 C35 -84.9(4) . . . . ?
N2 Ru1 N7 C31 121.1(12) . . . . ?
N3 Ru1 N7 C31 -99.8(4) . . . . ?
N8 Ru1 N7 C31 173.3(4) . . . . ?
N6 Ru1 N7 C31 -8.4(4) . . . . ?
N1 Ru1 N7 C31 82.5(4) . . . . ?
N2 Ru1 N8 C36 172.7(3) . . . . ?
N7 Ru1 N8 C36 -1.2(3) . . . . ?
N3 Ru1 N8 C36 -109.9(4) . . . . ?
N6 Ru1 N8 C36 -5.3(6) . . . . ?
N1 Ru1 N8 C36 92.3(3) . . . . ?
N2 Ru1 N8 C38 -10.9(5) . . . . ?
N7 Ru1 N8 C38 175.2(5) . . . . ?
N3 Ru1 N8 C38 66.5(5) . . . . ?
N6 Ru1 N8 C38 171.0(4) . . . . ?
N1 Ru1 N8 C38 -91.4(5) . . . . ?
C5 N1 C1 C2 -1.0(7) . . . . ?
Ru1 N1 C1 C2 176.4(4) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C2 C3 C4 C6 -179.2(5) . . . . ?
C1 N1 C5 C4 1.7(7) . . . . ?
Ru1 N1 C5 C4 -176.2(4) . . . . ?
C1 N1 C5 C9 -179.2(4) . . . . ?
Ru1 N1 C5 C9 2.9(5) . . . . ?
C3 C4 C5 N1 -1.0(8) . . . . ?
C6 C4 C5 N1 177.8(5) . . . . ?
C3 C4 C5 C9 180.0(5) . . . . ?
C6 C4 C5 C9 -1.2(7) . . . . ?
C3 C4 C6 C7 178.1(5) . . . . ?
C5 C4 C6 C7 -0.5(8) . . . . ?
C4 C6 C7 C8 1.1(8) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C8 C10 -176.3(5) . . . . ?
C12 N2 C9 C8 4.1(7) . . . . ?
Ru1 N2 C9 C8 172.8(4) . . . . ?
C12 N2 C9 C5 -173.8(4) . . . . ?
Ru1 N2 C9 C5 -5.1(6) . . . . ?
C10 C8 C9 N2 -2.9(7) . . . . ?
C7 C8 C9 N2 -179.5(4) . . . . ?
C10 C8 C9 C5 174.8(5) . . . . ?
C7 C8 C9 C5 -1.8(7) . . . . ?
N1 C5 C9 N2 1.2(7) . . . . ?
C4 C5 C9 N2 -179.7(4) . . . . ?
N1 C5 C9 C8 -176.6(5) . . . . ?
C4 C5 C9 C8 2.5(8) . . . . ?
C9 C8 C10 C11 -0.1(8) . . . . ?
C7 C8 C10 C11 176.1(5) . . . . ?
C8 C10 C11 C12 2.0(8) . . . . ?
C9 N2 C12 C11 -2.2(7) . . . . ?
Ru1 N2 C12 C11 -170.3(4) . . . . ?
C9 N2 C12 C13 174.5(4) . . . . ?
Ru1 N2 C12 C13 6.4(6) . . . . ?
C10 C11 C12 N2 -0.9(8) . . . . ?
C10 C11 C12 C13 -177.0(5) . . . . ?
C14 N5 C13 N3 0.2(7) . . . . ?
C14 N5 C13 C12 178.3(4) . . . . ?
N4 N3 C13 N5 -2.3(7) . . . . ?
Ru1 N3 C13 N5 176.2(4) . . . . ?
N4 N3 C13 C12 179.5(4) . . . . ?
Ru1 N3 C13 C12 -2.0(5) . . . . ?
N2 C12 C13 N5 179.2(5) . . . . ?
C11 C12 C13 N5 -4.4(8) . . . . ?
N2 C12 C13 N3 -2.5(6) . . . . ?
C11 C12 C13 N3 174.0(5) . . . . ?
C13 N5 C14 C27 2.9(7) . . . . ?
C13 N5 C14 C15 -175.9(5) . . . . ?
N5 C14 C15 C16 2.6(8) . . . . ?
C27 C14 C15 C16 -176.2(5) . . . . ?
N5 C14 C15 C20 -177.1(5) . . . . ?
C27 C14 C15 C20 4.0(8) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 180.0(5) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C17 C18 C19 C20 1.3(10) . . . . ?
C18 C19 C20 C15 -2.0(9) . . . . ?
C18 C19 C20 C21 179.2(6) . . . . ?
C16 C15 C20 C19 1.5(8) . . . . ?
C14 C15 C20 C19 -178.8(5) . . . . ?
C16 C15 C20 C21 -179.7(5) . . . . ?
C14 C15 C20 C21 0.1(8) . . . . ?
C19 C20 C21 C22 -6.5(9) . . . . ?
C15 C20 C21 C22 174.7(5) . . . . ?
C19 C20 C21 C26 176.8(5) . . . . ?
C15 C20 C21 C26 -2.0(8) . . . . ?
C26 C21 C22 C23 -3.2(8) . . . . ?
C20 C21 C22 C23 -180.0(5) . . . . ?
C21 C22 C23 C24 2.1(9) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
C24 C25 C26 C27 179.0(5) . . . . ?
C22 C21 C26 C25 2.2(8) . . . . ?
C20 C21 C26 C25 179.0(5) . . . . ?
C22 C21 C26 C27 -176.9(5) . . . . ?
C20 C21 C26 C27 -0.1(8) . . . . ?
N3 N4 C27 C14 2.2(7) . . . . ?
N3 N4 C27 C26 -177.0(4) . . . . ?
N5 C14 C27 N4 -4.3(7) . . . . ?
C15 C14 C27 N4 174.6(5) . . . . ?
N5 C14 C27 C26 174.8(5) . . . . ?
C15 C14 C27 C26 -6.3(8) . . . . ?
C25 C26 C27 N4 4.3(8) . . . . ?
C21 C26 C27 N4 -176.6(5) . . . . ?
C25 C26 C27 C14 -174.8(5) . . . . ?
C21 C26 C27 C14 4.3(8) . . . . ?
C30 N6 C28 C29 0.2(6) . . . . ?
Ru1 N6 C28 C29 -177.0(4) . . . . ?
N6 C28 C29 S1 0.3(6) . . . . ?
C30 S1 C29 C28 -0.5(4) . . . . ?
C28 N6 C30 C31 179.2(4) . . . . ?
Ru1 N6 C30 C31 -2.9(6) . . . . ?
C28 N6 C30 S1 -0.5(5) . . . . ?
Ru1 N6 C30 S1 177.4(2) . . . . ?
C29 S1 C30 N6 0.6(4) . . . . ?
C29 S1 C30 C31 -179.1(5) . . . . ?
C35 N7 C31 C32 -0.9(7) . . . . ?
Ru1 N7 C31 C32 -168.5(4) . . . . ?
C35 N7 C31 C30 176.5(4) . . . . ?
Ru1 N7 C31 C30 9.0(6) . . . . ?
N6 C30 C31 N7 -3.6(7) . . . . ?
S1 C30 C31 N7 176.1(4) . . . . ?
N6 C30 C31 C32 173.7(5) . . . . ?
S1 C30 C31 C32 -6.6(8) . . . . ?
N7 C31 C32 C33 -0.3(8) . . . . ?
C30 C31 C32 C33 -177.3(5) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 0.8(8) . . . . ?
C31 N7 C35 C34 2.2(7) . . . . ?
Ru1 N7 C35 C34 169.6(4) . . . . ?
C31 N7 C35 C36 -176.0(4) . . . . ?
Ru1 N7 C35 C36 -8.6(5) . . . . ?
C33 C34 C35 N7 -2.1(8) . . . . ?
C33 C34 C35 C36 175.7(5) . . . . ?
C38 N8 C36 C35 179.7(4) . . . . ?
Ru1 N8 C36 C35 -3.1(5) . . . . ?
C38 N8 C36 S2 0.6(5) . . . . ?
Ru1 N8 C36 S2 177.8(2) . . . . ?
N7 C35 C36 N8 7.4(6) . . . . ?
C34 C35 C36 N8 -170.7(5) . . . . ?
N7 C35 C36 S2 -173.7(4) . . . . ?
C34 C35 C36 S2 8.2(8) . . . . ?
C37 S2 C36 N8 -0.3(4) . . . . ?
C37 S2 C36 C35 -179.2(5) . . . . ?
C36 S2 C37 C38 -0.1(4) . . . . ?
S2 C37 C38 N8 0.5(6) . . . . ?
C36 N8 C38 C37 -0.7(6) . . . . ?
Ru1 N8 C38 C37 -177.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.173
_database_code_depnum_ccdc_archive 'CCDC 879758'
