# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Sutanuva Mandal'
_publ_contact_author_email       icsm@iacs.res.in
loop_
_publ_author_name
S.Goswami
S.Chatterjee
S.Mandal
S.Samanta

#END===

data_1b
_database_code_depnum_ccdc_archive 'CCDC 860740'
#TrackingRef '- structures_DT_SG_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H21 N O5 Ru S, C6 H6'
_chemical_formula_sum            'C23 H27 N O5 Ru S'
_chemical_formula_weight         530.65

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   P121/c1
_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                   14.187(3)
_cell_length_b                   12.100(6)
_cell_length_c                   13.961(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.43(1)
_cell_angle_gamma                90.00
_cell_volume                     2357.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15327
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.4

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_T_max  0.8651
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15327
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.36
_reflns_number_total             5809
_reflns_number_gt                4654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.70.01'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0769P)^2^+14.4651P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5809
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25882(2) 0.09990(3) 0.09927(3) 0.01455(13) Uani 1 1 d . . .
S1 S 0.28766(8) 0.25093(10) 0.00898(8) 0.0171(2) Uani 1 1 d . . .
O2 O 0.2397(2) -0.0256(3) 0.1932(2) 0.0172(7) Uani 1 1 d . . .
O5 O 0.5419(3) 0.5404(3) 0.1404(3) 0.0251(8) Uani 1 1 d . . .
O4 O 0.3414(2) -0.0054(3) 0.0359(2) 0.0202(7) Uani 1 1 d . . .
O3 O 0.1394(2) 0.0469(3) 0.0036(2) 0.0203(7) Uani 1 1 d . . .
O1 O 0.1728(2) 0.2043(3) 0.1565(2) 0.0188(7) Uani 1 1 d . . .
N1 N 0.3688(3) 0.1497(3) 0.1887(3) 0.0145(7) Uani 1 1 d . . .
C3 C 0.1666(4) 0.0909(4) 0.2953(3) 0.0196(10) Uani 1 1 d . . .
H3 H 0.1493 0.0932 0.3565 0.023 Uiso 1 1 calc R . .
C14 C 0.5043(3) 0.4487(4) 0.1528(3) 0.0207(10) Uani 1 1 d . . .
C17 C 0.4150(3) 0.2426(4) 0.1787(3) 0.0156(9) Uani 1 1 d . . .
C16 C 0.4939(3) 0.2823(4) 0.2498(3) 0.0173(9) Uani 1 1 d . . .
H16 H 0.5166 0.2400 0.3047 0.021 Uiso 1 1 calc R . .
C12 C 0.3849(3) 0.3081(4) 0.0941(3) 0.0168(9) Uani 1 1 d . . .
C15 C 0.5354(3) 0.3803(4) 0.2377(4) 0.0208(10) Uani 1 1 d . . .
H15 H 0.5856 0.4047 0.2853 0.025 Uiso 1 1 calc R . .
C13 C 0.4266(3) 0.4060(4) 0.0790(3) 0.0174(9) Uani 1 1 d . . .
H13 H 0.4058 0.4456 0.0220 0.021 Uiso 1 1 calc R . .
C6 C 0.0427(4) -0.0394(5) -0.1299(4) 0.0254(11) Uani 1 1 d . . .
H6A H -0.0057 -0.0018 -0.1023 0.038 Uiso 1 1 calc R . .
H6B H 0.0307 -0.1175 -0.1308 0.038 Uiso 1 1 calc R . .
H6C H 0.0411 -0.0136 -0.1952 0.038 Uiso 1 1 calc R . .
C8 C 0.2211(4) -0.0641(4) -0.0963(4) 0.0235(10) Uani 1 1 d . . .
H8 H 0.2123 -0.1025 -0.1549 0.028 Uiso 1 1 calc R . .
C7 C 0.1396(4) -0.0161(4) -0.0695(3) 0.0203(10) Uani 1 1 d . . .
C21 C 0.2333(5) 0.7140(5) 0.1163(5) 0.0383(14) Uani 1 1 d . . .
H21 H 0.2772 0.7719 0.1254 0.046 Uiso 1 1 calc R . .
C4 C 0.2075(3) -0.0086(4) 0.2716(3) 0.0183(9) Uani 1 1 d . . .
C10 C 0.3933(4) -0.1237(5) -0.0769(4) 0.0333(13) Uani 1 1 d . . .
H10A H 0.4525 -0.1126 -0.0324 0.050 Uiso 1 1 calc R . .
H10B H 0.4000 -0.0986 -0.1405 0.050 Uiso 1 1 calc R . .
H10C H 0.3774 -0.2009 -0.0796 0.050 Uiso 1 1 calc R . .
C20 C 0.1375(5) 0.7359(6) 0.0846(5) 0.0415(15) Uani 1 1 d . . .
H20 H 0.1171 0.8082 0.0713 0.050 Uiso 1 1 calc R . .
C11 C 0.3511(4) 0.2148(5) -0.0878(3) 0.0243(11) Uani 1 1 d . . .
H11A H 0.3073 0.1820 -0.1406 0.037 Uiso 1 1 calc R . .
H11B H 0.4011 0.1630 -0.0638 0.037 Uiso 1 1 calc R . .
H11C H 0.3787 0.2801 -0.1104 0.037 Uiso 1 1 calc R . .
C2 C 0.1483(3) 0.1867(4) 0.2396(3) 0.0177(9) Uani 1 1 d . . .
C9 C 0.3144(4) -0.0591(4) -0.0424(4) 0.0214(10) Uani 1 1 d . . .
C5 C 0.2133(4) -0.1048(4) 0.3397(4) 0.0258(11) Uani 1 1 d . . .
H5A H 0.1820 -0.1675 0.3057 0.039 Uiso 1 1 calc R . .
H5B H 0.1822 -0.0863 0.3932 0.039 Uiso 1 1 calc R . .
H5C H 0.2793 -0.1224 0.3639 0.039 Uiso 1 1 calc R . .
C1 C 0.0923(4) 0.2806(5) 0.2741(4) 0.0278(11) Uani 1 1 d . . .
H1A H 0.1227 0.3496 0.2644 0.042 Uiso 1 1 calc R . .
H1B H 0.0908 0.2712 0.3421 0.042 Uiso 1 1 calc R . .
H1C H 0.0281 0.2806 0.2377 0.042 Uiso 1 1 calc R . .
C22 C 0.2647(5) 0.6069(5) 0.1348(5) 0.0385(14) Uani 1 1 d . . .
H22 H 0.3298 0.5925 0.1543 0.046 Uiso 1 1 calc R . .
C23 C 0.1989(5) 0.5203(5) 0.1242(5) 0.0377(14) Uani 1 1 d . . .
H23 H 0.2192 0.4480 0.1381 0.045 Uiso 1 1 calc R . .
C18 C 0.1028(5) 0.5437(6) 0.0927(5) 0.0426(15) Uani 1 1 d . . .
H18 H 0.0584 0.4865 0.0850 0.051 Uiso 1 1 calc R . .
C19 C 0.0720(5) 0.6509(6) 0.0725(5) 0.0410(15) Uani 1 1 d . . .
H19 H 0.0073 0.6655 0.0508 0.049 Uiso 1 1 calc R . .
H1 H 0.389(5) 0.110(5) 0.234(5) 0.030(17) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01369(19) 0.0170(2) 0.01314(19) -0.00150(13) 0.00291(13) -0.00115(13)
S1 0.0165(5) 0.0209(6) 0.0138(5) -0.0005(4) 0.0024(4) -0.0024(4)
O2 0.0174(15) 0.0117(15) 0.0224(17) 0.0056(13) 0.0036(12) 0.0016(12)
O5 0.0323(19) 0.0239(19) 0.0182(17) -0.0020(14) 0.0026(14) -0.0149(16)
O4 0.0163(16) 0.0269(18) 0.0184(16) -0.0049(14) 0.0054(13) -0.0006(13)
O3 0.0125(15) 0.0295(19) 0.0180(17) -0.0045(14) 0.0006(12) -0.0022(14)
O1 0.0161(15) 0.0213(17) 0.0197(17) -0.0013(13) 0.0053(12) 0.0007(13)
N1 0.0162(18) 0.0169(19) 0.0107(18) 0.0015(15) 0.0037(14) 0.0020(15)
C3 0.024(2) 0.021(2) 0.012(2) -0.0018(18) -0.0008(17) 0.0015(19)
C14 0.022(2) 0.028(3) 0.012(2) -0.0044(19) 0.0043(17) -0.008(2)
C17 0.019(2) 0.016(2) 0.012(2) -0.0021(16) 0.0018(16) -0.0025(17)
C16 0.019(2) 0.020(2) 0.013(2) -0.0014(17) 0.0016(16) 0.0000(18)
C12 0.016(2) 0.020(2) 0.014(2) -0.0020(17) -0.0003(16) -0.0007(17)
C15 0.020(2) 0.020(2) 0.021(2) -0.0036(19) 0.0014(18) -0.0056(19)
C13 0.023(2) 0.016(2) 0.013(2) 0.0009(17) 0.0018(17) -0.0048(18)
C6 0.023(2) 0.032(3) 0.021(2) -0.005(2) 0.0037(19) -0.010(2)
C8 0.029(3) 0.025(3) 0.017(2) -0.0078(19) 0.0061(19) -0.002(2)
C7 0.025(2) 0.019(2) 0.017(2) 0.0008(18) 0.0030(18) -0.0065(19)
C21 0.043(3) 0.031(3) 0.041(4) -0.009(3) 0.007(3) -0.005(3)
C4 0.021(2) 0.020(2) 0.013(2) 0.0018(17) 0.0012(17) -0.0037(18)
C10 0.030(3) 0.038(3) 0.032(3) -0.017(2) 0.008(2) 0.013(2)
C20 0.051(4) 0.037(3) 0.040(4) 0.000(3) 0.018(3) 0.008(3)
C11 0.030(3) 0.030(3) 0.012(2) -0.0031(19) 0.0028(19) -0.005(2)
C2 0.012(2) 0.022(2) 0.021(2) -0.0103(18) 0.0070(16) -0.0052(17)
C9 0.024(2) 0.023(2) 0.019(2) -0.0036(19) 0.0084(19) 0.000(2)
C5 0.032(3) 0.021(2) 0.027(3) 0.010(2) 0.012(2) 0.000(2)
C1 0.029(3) 0.027(3) 0.032(3) -0.006(2) 0.015(2) 0.003(2)
C22 0.042(3) 0.039(4) 0.034(3) -0.010(3) 0.005(3) -0.006(3)
C23 0.047(4) 0.030(3) 0.038(3) -0.003(3) 0.013(3) 0.012(3)
C18 0.051(4) 0.039(4) 0.042(4) -0.005(3) 0.020(3) -0.011(3)
C19 0.034(3) 0.046(4) 0.046(4) -0.004(3) 0.016(3) 0.004(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.911(4) . ?
Ru1 O1 2.019(3) . ?
Ru1 O4 2.038(3) . ?
Ru1 O2 2.056(3) . ?
Ru1 O3 2.061(3) . ?
Ru1 S1 2.2984(12) . ?
S1 C12 1.789(5) . ?
S1 C11 1.808(5) . ?
O2 C4 1.277(6) . ?
O5 C14 1.257(6) . ?
O4 C9 1.270(6) . ?
O3 C7 1.275(6) . ?
O1 C2 1.287(6) . ?
N1 C17 1.321(6) . ?
N1 H1 0.81(7) . ?
C3 C2 1.395(7) . ?
C3 C4 1.401(7) . ?
C3 H3 0.9300 . ?
C14 C15 1.447(7) . ?
C14 C13 1.459(6) . ?
C17 C12 1.423(6) . ?
C17 C16 1.437(6) . ?
C16 C15 1.348(7) . ?
C16 H16 0.9300 . ?
C12 C13 1.357(6) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C6 C7 1.504(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 C9 1.400(7) . ?
C8 C7 1.402(7) . ?
C8 H8 0.9300 . ?
C21 C20 1.376(9) . ?
C21 C22 1.380(9) . ?
C21 H21 0.9300 . ?
C4 C5 1.496(7) . ?
C10 C9 1.513(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 C19 1.377(10) . ?
C20 H20 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 C1 1.513(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 C23 1.393(9) . ?
C22 H22 0.9300 . ?
C23 C18 1.384(9) . ?
C23 H23 0.9300 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 O1 91.43(15) . . ?
N1 Ru1 O4 90.87(15) . . ?
O1 Ru1 O4 177.47(13) . . ?
N1 Ru1 O2 90.15(15) . . ?
O1 Ru1 O2 92.91(13) . . ?
O4 Ru1 O2 88.12(14) . . ?
N1 Ru1 O3 179.47(15) . . ?
O1 Ru1 O3 88.05(13) . . ?
O4 Ru1 O3 89.65(13) . . ?
O2 Ru1 O3 89.74(13) . . ?
N1 Ru1 S1 84.37(12) . . ?
O1 Ru1 S1 84.26(10) . . ?
O4 Ru1 S1 94.93(11) . . ?
O2 Ru1 S1 173.77(10) . . ?
O3 Ru1 S1 95.70(11) . . ?
C12 S1 C11 99.3(2) . . ?
C12 S1 Ru1 97.80(16) . . ?
C11 S1 Ru1 112.32(18) . . ?
C4 O2 Ru1 122.4(3) . . ?
C9 O4 Ru1 125.9(3) . . ?
C7 O3 Ru1 125.7(3) . . ?
C2 O1 Ru1 122.3(3) . . ?
C17 N1 Ru1 124.2(3) . . ?
C17 N1 H1 119(5) . . ?
Ru1 N1 H1 117(4) . . ?
C2 C3 C4 128.7(4) . . ?
C2 C3 H3 115.7 . . ?
C4 C3 H3 115.7 . . ?
O5 C14 C15 122.9(4) . . ?
O5 C14 C13 120.1(4) . . ?
C15 C14 C13 117.1(4) . . ?
N1 C17 C12 118.8(4) . . ?
N1 C17 C16 123.5(4) . . ?
C12 C17 C16 117.7(4) . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C13 C12 C17 122.8(4) . . ?
C13 C12 S1 122.7(4) . . ?
C17 C12 S1 114.5(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C8 C7 125.7(5) . . ?
C9 C8 H8 117.1 . . ?
C7 C8 H8 117.1 . . ?
O3 C7 C8 125.6(4) . . ?
O3 C7 C6 115.2(4) . . ?
C8 C7 C6 119.2(4) . . ?
C20 C21 C22 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
O2 C4 C3 124.7(4) . . ?
O2 C4 C5 115.6(4) . . ?
C3 C4 C5 119.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C20 C19 120.1(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C2 C3 125.9(4) . . ?
O1 C2 C1 114.0(4) . . ?
C3 C2 C1 120.1(4) . . ?
O4 C9 C8 126.3(5) . . ?
O4 C9 C10 114.4(4) . . ?
C8 C9 C10 119.3(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 C23 119.9(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 118.8(6) . . ?
C18 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C19 C18 C23 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C23 C18 H18 119.5 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.183

#END===

data_1c
_database_code_depnum_ccdc_archive 'CCDC 860741'
#TrackingRef '- structures_DT_SG_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 N O5 Ru S'
_chemical_formula_sum            'C18 H22 N O5 Ru S'
_chemical_formula_weight         465.51

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   P121/C1
_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                   12.513(3)
_cell_length_b                   11.347(5)
_cell_length_c                   15.814(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.29(2)
_cell_angle_gamma                90.00
_cell_volume                     1898.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10464
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.4

_exptl_crystal_description       Square
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10397
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         28.36
_reflns_number_total             4513
_reflns_number_gt                3249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.70.01'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4513
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.008
_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 0.80544(4) 0.15451(3) 0.18211(3) 0.01500(13) Uani 1 1 d . . .
S1 S 0.62602(12) 0.24524(11) 0.16263(11) 0.0231(3) Uani 1 1 d . . .
O4 O 0.7092(3) 0.0856(3) 0.0432(3) 0.0191(8) Uani 1 1 d . . .
O1 O 0.9054(3) 0.2333(3) 0.3170(3) 0.0188(8) Uani 1 1 d . . .
N1 N 0.7535(4) 0.0170(4) 0.2367(3) 0.0179(9) Uani 1 1 d . . .
O3 O 0.8609(3) 0.2930(3) 0.1334(3) 0.0179(7) Uani 1 1 d . . .
O2 O 0.9594(3) 0.0693(3) 0.1997(3) 0.0192(8) Uani 1 1 d . . .
O5 O 0.7143(4) -0.1801(3) 0.2243(4) 0.0389(11) Uani 1 1 d . . .
C9 C 0.7313(5) 0.1130(4) -0.0248(4) 0.0184(11) Uani 1 1 d . . .
C12 C 0.6080(5) 0.1531(4) 0.2440(4) 0.0196(11) Uani 1 1 d . . .
C2 C 1.0273(5) 0.2368(4) 0.3678(4) 0.0195(11) Uani 1 1 d . . .
C7 C 0.8659(5) 0.2891(4) 0.0544(4) 0.0175(11) Uani 1 1 d . . .
C8 C 0.8094(4) 0.2047(4) -0.0196(4) 0.0183(11) Uani 1 1 d . . .
H8 H 0.8247 0.2092 -0.0710 0.022 Uiso 1 1 calc R . .
C17 C 0.6751(4) 0.0486(4) 0.2742(4) 0.0163(10) Uani 1 1 d . . .
C5 C 1.1734(5) 0.0357(5) 0.2603(5) 0.0306(14) Uani 1 1 d . . .
H5A H 1.1524 -0.0458 0.2431 0.046 Uiso 1 1 calc R . .
H5B H 1.2522 0.0414 0.3235 0.046 Uiso 1 1 calc R . .
H5C H 1.1812 0.0739 0.2096 0.046 Uiso 1 1 calc R . .
C6 C 0.9387(5) 0.3894(5) 0.0453(4) 0.0253(12) Uani 1 1 d . . .
H6A H 0.9139 0.4625 0.0605 0.038 Uiso 1 1 calc R . .
H6B H 0.9208 0.3922 -0.0218 0.038 Uiso 1 1 calc R . .
H6C H 1.0276 0.3773 0.0913 0.038 Uiso 1 1 calc R . .
C4 C 1.0705(5) 0.0948(4) 0.2676(4) 0.0223(12) Uani 1 1 d . . .
C10 C 0.6638(5) 0.0399(4) -0.1172(4) 0.0233(12) Uani 1 1 d . . .
H10A H 0.6891 -0.0409 -0.1007 0.035 Uiso 1 1 calc R . .
H10B H 0.6846 0.0673 -0.1642 0.035 Uiso 1 1 calc R . .
H10C H 0.5743 0.0463 -0.1463 0.035 Uiso 1 1 calc R . .
C14 C 0.5201(5) 0.1121(5) 0.3443(4) 0.0275(13) Uani 1 1 d . . .
H14 H 0.4663 0.1313 0.3660 0.033 Uiso 1 1 calc R . .
C3 C 1.1053(5) 0.1734(4) 0.3471(4) 0.0230(12) Uani 1 1 d . . .
H3 H 1.1916 0.1841 0.3914 0.028 Uiso 1 1 calc R . .
C15 C 0.5911(5) 0.0121(5) 0.3782(4) 0.0305(14) Uani 1 1 d . . .
H15 H 0.5882 -0.0348 0.4252 0.037 Uiso 1 1 calc R . .
C1 C 1.0847(5) 0.3185(5) 0.4555(4) 0.0262(12) Uani 1 1 d . . .
H1A H 1.0974 0.3945 0.4355 0.039 Uiso 1 1 calc R . .
H1B H 1.1645 0.2875 0.5077 0.039 Uiso 1 1 calc R . .
H1C H 1.0290 0.3260 0.4796 0.039 Uiso 1 1 calc R . .
C11 C 0.4902(5) 0.1994(6) 0.0436(5) 0.0339(14) Uani 1 1 d . . .
H11A H 0.4874 0.2434 -0.0094 0.051 Uiso 1 1 calc R . .
H11B H 0.4143 0.2136 0.0432 0.051 Uiso 1 1 calc R . .
H11C H 0.4968 0.1168 0.0338 0.051 Uiso 1 1 calc R . .
C16 C 0.6666(5) -0.0199(5) 0.3435(4) 0.0239(12) Uani 1 1 d . . .
H16 H 0.7133 -0.0891 0.3669 0.029 Uiso 1 1 calc R . .
C13 C 0.5277(5) 0.1862(5) 0.2771(4) 0.0258(13) Uani 1 1 d . . .
H13 H 0.4811 0.2556 0.2548 0.031 Uiso 1 1 calc R . .
C18 C 0.7632(5) -0.0907(5) 0.2155(4) 0.0257(12) Uani 1 1 d . . .
H18 H 0.8143 -0.1024 0.1899 0.031 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0168(2) 0.0157(2) 0.0161(2) -0.00161(17) 0.01122(17) -0.00253(16)
S1 0.0233(7) 0.0194(7) 0.0295(8) -0.0001(6) 0.0161(6) -0.0006(5)
O4 0.0230(18) 0.0212(18) 0.0135(19) -0.0056(15) 0.0101(15) -0.0073(15)
O1 0.0205(18) 0.0218(19) 0.020(2) -0.0035(15) 0.0152(16) -0.0053(15)
N1 0.017(2) 0.028(2) 0.018(2) -0.0107(19) 0.0154(19) -0.0104(18)
O3 0.0199(18) 0.0153(17) 0.022(2) -0.0017(15) 0.0132(16) -0.0021(14)
O2 0.0184(18) 0.0205(18) 0.024(2) 0.0008(15) 0.0149(16) 0.0016(15)
O5 0.050(3) 0.024(2) 0.063(3) -0.003(2) 0.044(3) -0.0024(19)
C9 0.019(3) 0.019(2) 0.017(3) 0.001(2) 0.009(2) 0.002(2)
C12 0.016(2) 0.022(3) 0.017(3) -0.005(2) 0.006(2) -0.006(2)
C2 0.023(3) 0.020(3) 0.020(3) 0.007(2) 0.015(2) 0.001(2)
C7 0.020(3) 0.013(2) 0.023(3) 0.003(2) 0.014(2) 0.0023(19)
C8 0.015(2) 0.021(3) 0.024(3) 0.001(2) 0.014(2) 0.001(2)
C17 0.015(2) 0.018(2) 0.018(3) -0.008(2) 0.010(2) -0.0074(19)
C5 0.028(3) 0.022(3) 0.050(4) 0.002(3) 0.027(3) 0.001(2)
C6 0.026(3) 0.026(3) 0.027(3) -0.003(2) 0.017(3) -0.005(2)
C4 0.027(3) 0.013(2) 0.033(3) 0.002(2) 0.021(3) -0.005(2)
C10 0.023(3) 0.021(3) 0.023(3) 0.000(2) 0.010(2) 0.001(2)
C14 0.025(3) 0.041(3) 0.026(3) -0.021(3) 0.020(3) -0.021(3)
C3 0.014(2) 0.022(3) 0.031(3) 0.003(2) 0.011(2) -0.002(2)
C15 0.028(3) 0.046(4) 0.022(3) -0.009(3) 0.017(3) -0.017(3)
C1 0.029(3) 0.025(3) 0.026(3) -0.004(2) 0.015(3) -0.006(2)
C11 0.023(3) 0.044(4) 0.033(4) 0.005(3) 0.015(3) -0.001(3)
C16 0.024(3) 0.028(3) 0.020(3) -0.003(2) 0.012(2) -0.008(2)
C13 0.018(3) 0.022(3) 0.030(3) -0.013(2) 0.008(2) -0.002(2)
C18 0.026(3) 0.028(3) 0.028(3) 0.011(3) 0.018(3) 0.007(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O4 2.015(3) . ?
Ru1 O1 2.016(4) . ?
Ru1 O3 2.029(3) . ?
Ru1 O2 2.038(3) . ?
Ru1 N1 2.049(4) . ?
Ru1 S1 2.3359(13) . ?
S1 C12 1.763(5) . ?
S1 C11 1.813(6) . ?
O4 C9 1.284(6) . ?
O1 C2 1.290(6) . ?
N1 C18 1.290(7) . ?
N1 C17 1.438(6) . ?
O3 C7 1.283(6) . ?
O2 C4 1.256(6) . ?
O5 C18 1.231(6) . ?
C9 C8 1.399(7) . ?
C9 C10 1.489(7) . ?
C12 C17 1.382(7) . ?
C12 C13 1.410(7) . ?
C2 C3 1.384(7) . ?
C2 C1 1.495(7) . ?
C7 C8 1.379(7) . ?
C7 C6 1.513(7) . ?
C8 H8 0.9300 . ?
C17 C16 1.393(7) . ?
C5 C4 1.510(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 C3 1.407(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 C15 1.362(8) . ?
C14 C13 1.398(8) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C15 C16 1.371(7) . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?

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
O4 Ru1 O1 175.79(13) . . ?
O4 Ru1 O3 90.74(14) . . ?
O1 Ru1 O3 85.05(14) . . ?
O4 Ru1 O2 86.30(14) . . ?
O1 Ru1 O2 93.38(14) . . ?
O3 Ru1 O2 85.95(13) . . ?
O4 Ru1 N1 91.40(15) . . ?
O1 Ru1 N1 92.81(15) . . ?
O3 Ru1 N1 177.86(15) . . ?
O2 Ru1 N1 94.03(15) . . ?
O4 Ru1 S1 93.12(10) . . ?
O1 Ru1 S1 87.35(10) . . ?
O3 Ru1 S1 96.20(10) . . ?
O2 Ru1 S1 177.78(10) . . ?
N1 Ru1 S1 83.84(12) . . ?
C12 S1 C11 100.0(3) . . ?
C12 S1 Ru1 97.52(17) . . ?
C11 S1 Ru1 108.2(2) . . ?
C9 O4 Ru1 123.3(3) . . ?
C2 O1 Ru1 122.1(3) . . ?
C18 N1 C17 121.5(4) . . ?
C18 N1 Ru1 121.1(3) . . ?
C17 N1 Ru1 115.1(3) . . ?
C7 O3 Ru1 123.1(3) . . ?
C4 O2 Ru1 122.8(3) . . ?
O4 C9 C8 125.9(5) . . ?
O4 C9 C10 115.1(4) . . ?
C8 C9 C10 119.0(5) . . ?
C17 C12 C13 121.5(5) . . ?
C17 C12 S1 118.1(4) . . ?
C13 C12 S1 120.5(4) . . ?
O1 C2 C3 125.8(5) . . ?
O1 C2 C1 114.7(4) . . ?
C3 C2 C1 119.5(5) . . ?
O3 C7 C8 125.5(4) . . ?
O3 C7 C6 114.3(4) . . ?
C8 C7 C6 120.2(5) . . ?
C7 C8 C9 126.2(5) . . ?
C7 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
C12 C17 C16 117.6(5) . . ?
C12 C17 N1 119.6(4) . . ?
C16 C17 N1 122.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C4 C3 125.7(5) . . ?
O2 C4 C5 115.6(5) . . ?
C3 C4 C5 118.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C2 C3 C4 128.3(5) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
O5 C18 N1 129.1(5) . . ?
O5 C18 H18 115.5 . . ?
N1 C18 H18 115.5 . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.159

#END===

data_1d
_database_code_depnum_ccdc_archive 'CCDC 860742'
#TrackingRef '- structures_DT_SG_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N2 O8 Ru2 S2'
_chemical_formula_sum            'C36 H44 N2 O8 Ru2 S2'
_chemical_formula_weight         898.99

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4814(7)
_cell_length_b                   14.1110(9)
_cell_length_c                   14.4284(9)
_cell_angle_alpha                111.220(1)
_cell_angle_beta                 91.773(2)
_cell_angle_gamma                90.499(2)
_cell_volume                     1987.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4601
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.27

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-blue
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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 APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19434
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9098
_reflns_number_gt                7465
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9098
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.84671(2) 0.403534(19) 0.675273(19) 0.03086(9) Uani 1 1 d . . .
Ru2 Ru 0.79847(2) 0.020838(19) 0.79059(2) 0.03495(9) Uani 1 1 d . . .
S1 S 0.87283(8) 0.35857(7) 0.50803(7) 0.0420(2) Uani 1 1 d . . .
S2 S 0.99230(9) -0.01857(7) 0.84300(8) 0.0473(2) Uani 1 1 d . . .
O3 O 0.9105(2) 0.55227(17) 0.71561(19) 0.0428(6) Uani 1 1 d . . .
O4 O 1.0242(2) 0.35956(17) 0.70197(17) 0.0396(5) Uani 1 1 d . . .
O1 O 0.6702(2) 0.45007(17) 0.64975(18) 0.0403(5) Uani 1 1 d . . .
O2 O 0.8119(2) 0.43168(17) 0.82245(17) 0.0402(5) Uani 1 1 d . . .
O8 O 0.7456(2) 0.06200(18) 0.93528(18) 0.0443(6) Uani 1 1 d . . .
O7 O 0.6253(2) 0.06524(18) 0.74904(18) 0.0430(6) Uani 1 1 d . . .
O6 O 0.8477(3) -0.02228(18) 0.64621(19) 0.0484(6) Uani 1 1 d . . .
O5 O 0.7183(2) -0.12018(18) 0.7672(2) 0.0495(6) Uani 1 1 d . . .
N1 N 0.7786(2) 0.2604(2) 0.63421(19) 0.0344(6) Uani 1 1 d . . .
N2 N 0.8827(3) 0.15583(19) 0.81705(19) 0.0329(6) Uani 1 1 d . . .
C6 C 1.0463(4) 0.6956(3) 0.7801(3) 0.0633(12) Uani 1 1 d . . .
H6A H 0.9689 0.7325 0.7991 0.095 Uiso 1 1 calc R . .
H6B H 1.0782 0.7056 0.7225 0.095 Uiso 1 1 calc R . .
H6C H 1.1088 0.7199 0.8339 0.095 Uiso 1 1 calc R . .
C7 C 1.0198(3) 0.5848(3) 0.7563(3) 0.0423(8) Uani 1 1 d . . .
C8 C 1.1136(3) 0.5262(3) 0.7782(3) 0.0441(8) Uani 1 1 d . . .
H8 H 1.1843 0.5613 0.8159 0.053 Uiso 1 1 calc R . .
C9 C 1.1136(3) 0.4199(3) 0.7496(2) 0.0400(8) Uani 1 1 d . . .
C10 C 1.2276(4) 0.3688(3) 0.7747(3) 0.0591(11) Uani 1 1 d . . .
H10A H 1.2012 0.3278 0.8116 0.089 Uiso 1 1 calc R . .
H10B H 1.2888 0.4194 0.8142 0.089 Uiso 1 1 calc R . .
H10C H 1.2657 0.3264 0.7145 0.089 Uiso 1 1 calc R . .
C1 C 0.4592(4) 0.5018(4) 0.6750(4) 0.0831(16) Uani 1 1 d . . .
H1A H 0.4766 0.5329 0.6275 0.125 Uiso 1 1 calc R . .
H1B H 0.4153 0.5487 0.7296 0.125 Uiso 1 1 calc R . .
H1C H 0.4067 0.4418 0.6437 0.125 Uiso 1 1 calc R . .
C2 C 0.5836(3) 0.4730(3) 0.7131(3) 0.0515(10) Uani 1 1 d . . .
C3 C 0.5947(4) 0.4711(4) 0.8084(3) 0.0679(13) Uani 1 1 d . . .
H3 H 0.5208 0.4855 0.8446 0.081 Uiso 1 1 calc R . .
C4 C 0.7009(4) 0.4507(3) 0.8568(3) 0.0520(10) Uani 1 1 d . . .
C5 C 0.6884(5) 0.4489(5) 0.9594(3) 0.0954(19) Uani 1 1 d . . .
H5A H 0.7716 0.4550 0.9910 0.143 Uiso 1 1 calc R . .
H5B H 0.6483 0.3860 0.9551 0.143 Uiso 1 1 calc R . .
H5C H 0.6373 0.5047 0.9977 0.143 Uiso 1 1 calc R . .
C36 C 0.6228(5) 0.1274(4) 1.0762(3) 0.0876(17) Uani 1 1 d . . .
H36A H 0.7024 0.1495 1.1129 0.131 Uiso 1 1 calc R . .
H36B H 0.5919 0.0674 1.0855 0.131 Uiso 1 1 calc R . .
H36C H 0.5615 0.1803 1.0997 0.131 Uiso 1 1 calc R . .
C35 C 0.6425(4) 0.1043(3) 0.9674(3) 0.0526(9) Uani 1 1 d . . .
C34 C 0.5470(4) 0.1305(4) 0.9114(3) 0.0661(12) Uani 1 1 d . . .
H34 H 0.4783 0.1651 0.9467 0.079 Uiso 1 1 calc R . .
C33 C 0.5421(4) 0.1117(3) 0.8114(3) 0.0505(9) Uani 1 1 d . . .
C32 C 0.4294(4) 0.1480(4) 0.7669(4) 0.0850(16) Uani 1 1 d . . .
H32A H 0.4564 0.2026 0.7468 0.127 Uiso 1 1 calc R . .
H32B H 0.3651 0.1716 0.8156 0.127 Uiso 1 1 calc R . .
H32C H 0.3950 0.0930 0.7101 0.127 Uiso 1 1 calc R . .
C31 C 0.8858(6) -0.1266(4) 0.4827(4) 0.0995(19) Uani 1 1 d . . .
H31A H 0.9684 -0.0944 0.4901 0.149 Uiso 1 1 calc R . .
H31B H 0.8278 -0.0968 0.4488 0.149 Uiso 1 1 calc R . .
H31C H 0.8923 -0.1980 0.4448 0.149 Uiso 1 1 calc R . .
C30 C 0.8372(4) -0.1124(3) 0.5834(3) 0.0565(10) Uani 1 1 d . . .
C29 C 0.7864(4) -0.1956(3) 0.6023(4) 0.0663(12) Uani 1 1 d . . .
H29 H 0.7921 -0.2585 0.5511 0.080 Uiso 1 1 calc R . .
C28 C 0.7291(4) -0.1962(3) 0.6869(3) 0.0513(10) Uani 1 1 d . . .
C27 C 0.6730(4) -0.2955(3) 0.6867(4) 0.0700(13) Uani 1 1 d . . .
H27A H 0.6218 -0.2825 0.7439 0.105 Uiso 1 1 calc R . .
H27B H 0.7408 -0.3400 0.6889 0.105 Uiso 1 1 calc R . .
H27C H 0.6209 -0.3269 0.6273 0.105 Uiso 1 1 calc R . .
C12 C 0.7443(3) 0.2671(3) 0.4707(2) 0.0381(7) Uani 1 1 d . . .
C13 C 0.6822(4) 0.2355(3) 0.3781(3) 0.0503(9) Uani 1 1 d . . .
H13 H 0.7061 0.2632 0.3316 0.060 Uiso 1 1 calc R . .
C14 C 0.5852(4) 0.1633(3) 0.3544(3) 0.0579(11) Uani 1 1 d . . .
H14 H 0.5437 0.1423 0.2922 0.070 Uiso 1 1 calc R . .
C15 C 0.5498(4) 0.1222(3) 0.4242(3) 0.0586(11) Uani 1 1 d . . .
H15 H 0.4838 0.0739 0.4087 0.070 Uiso 1 1 calc R . .
C16 C 0.6120(4) 0.1524(3) 0.5162(3) 0.0511(9) Uani 1 1 d . . .
H16 H 0.5881 0.1242 0.5623 0.061 Uiso 1 1 calc R . .
C17 C 0.7101(3) 0.2246(3) 0.5401(2) 0.0384(7) Uani 1 1 d . . .
C18 C 0.7909(3) 0.1955(2) 0.6812(2) 0.0371(7) Uani 1 1 d . . .
H18 H 0.7469 0.1334 0.6562 0.044 Uiso 1 1 calc R . .
C19 C 0.8690(3) 0.2184(2) 0.7679(2) 0.0371(7) Uani 1 1 d . . .
H19 H 0.9131 0.2805 0.7919 0.044 Uiso 1 1 calc R . .
C20 C 0.9813(3) 0.1854(3) 0.8944(2) 0.0360(7) Uani 1 1 d . . .
C21 C 1.0167(4) 0.2855(3) 0.9490(3) 0.0488(9) Uani 1 1 d . . .
H21 H 0.9735 0.3384 0.9387 0.059 Uiso 1 1 calc R . .
C22 C 1.1168(4) 0.3066(3) 1.0189(3) 0.0609(11) Uani 1 1 d . . .
H22 H 1.1405 0.3737 1.0556 0.073 Uiso 1 1 calc R . .
C23 C 1.1816(4) 0.2285(4) 1.0346(3) 0.0629(12) Uani 1 1 d . . .
H23 H 1.2500 0.2432 1.0805 0.075 Uiso 1 1 calc R . .
C24 C 1.1451(3) 0.1295(3) 0.9827(3) 0.0507(9) Uani 1 1 d . . .
H24 H 1.1875 0.0769 0.9942 0.061 Uiso 1 1 calc R . .
C25 C 1.0449(3) 0.1082(3) 0.9132(3) 0.0408(8) Uani 1 1 d . . .
C11 C 0.8106(4) 0.4597(3) 0.4712(3) 0.0580(11) Uani 1 1 d . . .
H11A H 0.8050 0.4373 0.3999 0.087 Uiso 1 1 calc R . .
H11B H 0.8665 0.5183 0.4970 0.087 Uiso 1 1 calc R . .
H11C H 0.7272 0.4771 0.4971 0.087 Uiso 1 1 calc R . .
C26 C 1.1031(4) -0.0472(3) 0.7433(4) 0.0707(13) Uani 1 1 d . . .
H26A H 1.1888 -0.0425 0.7702 0.106 Uiso 1 1 calc R . .
H26B H 1.0932 0.0006 0.7103 0.106 Uiso 1 1 calc R . .
H26C H 1.0860 -0.1148 0.6965 0.106 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.03324(14) 0.02815(15) 0.03401(15) 0.01492(11) -0.00254(10) 0.00052(10)
Ru2 0.03894(15) 0.02559(15) 0.04228(17) 0.01509(12) -0.00378(11) 0.00006(11)
S1 0.0397(4) 0.0522(5) 0.0404(5) 0.0244(4) 0.0004(4) 0.0038(4)
S2 0.0445(5) 0.0404(5) 0.0656(6) 0.0297(5) -0.0017(4) 0.0062(4)
O3 0.0426(13) 0.0335(13) 0.0560(15) 0.0208(12) 0.0007(11) -0.0003(10)
O4 0.0367(12) 0.0383(13) 0.0440(13) 0.0156(11) -0.0068(10) 0.0024(10)
O1 0.0344(12) 0.0402(13) 0.0531(15) 0.0251(12) -0.0005(10) 0.0037(10)
O2 0.0484(14) 0.0360(13) 0.0355(13) 0.0124(10) -0.0021(10) -0.0043(10)
O8 0.0488(14) 0.0431(14) 0.0472(14) 0.0238(12) -0.0010(11) 0.0022(11)
O7 0.0436(13) 0.0362(13) 0.0494(15) 0.0166(11) -0.0091(11) -0.0001(10)
O6 0.0644(16) 0.0341(13) 0.0448(15) 0.0118(11) 0.0026(12) 0.0048(12)
O5 0.0494(14) 0.0294(13) 0.0726(19) 0.0226(13) -0.0058(13) -0.0037(11)
N1 0.0401(14) 0.0319(14) 0.0321(14) 0.0135(12) -0.0077(11) -0.0015(11)
N2 0.0414(14) 0.0282(14) 0.0304(14) 0.0127(11) -0.0035(11) -0.0003(11)
C6 0.071(3) 0.044(2) 0.074(3) 0.019(2) 0.012(2) -0.012(2)
C7 0.049(2) 0.0374(19) 0.0425(19) 0.0158(16) 0.0112(16) -0.0057(15)
C8 0.0366(17) 0.047(2) 0.047(2) 0.0149(17) -0.0002(15) -0.0069(15)
C9 0.0370(17) 0.051(2) 0.0347(18) 0.0190(16) 0.0021(14) 0.0017(15)
C10 0.041(2) 0.073(3) 0.070(3) 0.034(2) -0.0094(19) 0.0048(19)
C1 0.037(2) 0.115(4) 0.122(4) 0.072(4) 0.008(2) 0.013(2)
C2 0.0374(19) 0.054(2) 0.071(3) 0.032(2) 0.0063(18) -0.0023(17)
C3 0.043(2) 0.100(4) 0.064(3) 0.033(3) 0.019(2) 0.005(2)
C4 0.051(2) 0.060(3) 0.044(2) 0.0172(19) 0.0059(17) -0.0058(18)
C5 0.076(3) 0.165(6) 0.050(3) 0.044(3) 0.013(2) 0.004(4)
C36 0.091(4) 0.118(5) 0.053(3) 0.029(3) 0.016(3) 0.023(3)
C35 0.058(2) 0.052(2) 0.051(2) 0.022(2) 0.0034(19) 0.0056(19)
C34 0.056(3) 0.076(3) 0.066(3) 0.025(2) 0.015(2) 0.024(2)
C33 0.0413(19) 0.048(2) 0.066(3) 0.026(2) -0.0038(18) 0.0054(17)
C32 0.065(3) 0.103(4) 0.093(4) 0.043(3) -0.006(3) 0.035(3)
C31 0.149(6) 0.067(3) 0.065(3) 0.002(3) 0.027(3) -0.004(3)
C30 0.064(3) 0.043(2) 0.053(2) 0.0063(19) 0.001(2) 0.0047(19)
C29 0.081(3) 0.029(2) 0.074(3) 0.001(2) -0.003(2) 0.002(2)
C28 0.049(2) 0.0280(19) 0.079(3) 0.022(2) -0.012(2) 0.0020(15)
C27 0.071(3) 0.032(2) 0.106(4) 0.026(2) -0.016(3) -0.0091(19)
C12 0.0383(17) 0.0432(19) 0.0321(17) 0.0128(15) -0.0010(13) 0.0070(14)
C13 0.049(2) 0.067(3) 0.0338(19) 0.0178(18) -0.0013(16) 0.0108(19)
C14 0.053(2) 0.075(3) 0.036(2) 0.011(2) -0.0135(17) 0.005(2)
C15 0.055(2) 0.055(3) 0.057(3) 0.011(2) -0.0188(19) -0.0071(19)
C16 0.056(2) 0.047(2) 0.049(2) 0.0182(18) -0.0112(18) -0.0058(18)
C17 0.0412(17) 0.0352(18) 0.0366(18) 0.0110(15) -0.0082(14) 0.0047(14)
C18 0.0499(19) 0.0258(16) 0.0378(18) 0.0149(14) -0.0060(15) -0.0022(14)
C19 0.0512(19) 0.0265(16) 0.0356(17) 0.0146(14) -0.0078(15) -0.0019(14)
C20 0.0412(17) 0.0387(18) 0.0333(17) 0.0198(15) -0.0044(14) -0.0039(14)
C21 0.065(2) 0.045(2) 0.0387(19) 0.0183(17) -0.0094(17) -0.0065(18)
C22 0.070(3) 0.065(3) 0.042(2) 0.014(2) -0.0132(19) -0.025(2)
C23 0.051(2) 0.092(4) 0.046(2) 0.028(2) -0.0133(19) -0.010(2)
C24 0.0425(19) 0.067(3) 0.052(2) 0.033(2) -0.0031(17) 0.0072(18)
C25 0.0397(18) 0.046(2) 0.044(2) 0.0251(17) -0.0045(15) 0.0009(15)
C11 0.068(3) 0.067(3) 0.057(2) 0.044(2) -0.001(2) 0.002(2)
C26 0.057(3) 0.063(3) 0.084(3) 0.015(3) 0.015(2) 0.016(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.006(3) . ?
Ru1 O4 2.035(2) . ?
Ru1 O1 2.036(2) . ?
Ru1 O2 2.059(2) . ?
Ru1 O3 2.064(2) . ?
Ru1 S1 2.2882(9) . ?
Ru2 N2 1.994(3) . ?
Ru2 O6 2.032(3) . ?
Ru2 O8 2.050(2) . ?
Ru2 O5 2.061(2) . ?
Ru2 O7 2.066(2) . ?
Ru2 S2 2.2886(9) . ?
S1 C12 1.786(3) . ?
S1 C11 1.814(4) . ?
S2 C25 1.780(4) . ?
S2 C26 1.809(4) . ?
O3 C7 1.273(4) . ?
O4 C9 1.264(4) . ?
O1 C2 1.267(4) . ?
O2 C4 1.271(4) . ?
O8 C35 1.257(5) . ?
O7 C33 1.277(5) . ?
O6 C30 1.268(4) . ?
O5 C28 1.272(5) . ?
N1 C18 1.326(4) . ?
N1 C17 1.432(4) . ?
N2 C19 1.324(4) . ?
N2 C20 1.439(4) . ?
C6 C7 1.496(5) . ?
C7 C8 1.391(5) . ?
C8 C9 1.404(5) . ?
C9 C10 1.503(5) . ?
C1 C2 1.515(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.499(6) . ?
C36 C35 1.505(6) . ?
C35 C34 1.402(6) . ?
C34 C33 1.369(6) . ?
C33 C32 1.507(5) . ?
C31 C30 1.498(6) . ?
C30 C29 1.402(6) . ?
C29 C28 1.381(6) . ?
C28 C27 1.513(5) . ?
C12 C13 1.384(4) . ?
C12 C17 1.395(5) . ?
C13 C14 1.377(5) . ?
C14 C15 1.389(6) . ?
C15 C16 1.379(5) . ?
C16 C17 1.385(5) . ?
C18 C19 1.407(4) . ?
C20 C25 1.385(4) . ?
C20 C21 1.387(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.368(6) . ?
C24 C25 1.382(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 O4 91.16(10) . . ?
N1 Ru1 O1 89.81(10) . . ?
O4 Ru1 O1 179.02(9) . . ?
N1 Ru1 O2 91.74(10) . . ?
O4 Ru1 O2 87.44(9) . . ?
O1 Ru1 O2 92.34(10) . . ?
N1 Ru1 O3 177.89(10) . . ?
O4 Ru1 O3 90.92(9) . . ?
O1 Ru1 O3 88.12(9) . . ?
O2 Ru1 O3 88.71(9) . . ?
N1 Ru1 S1 82.89(8) . . ?
O4 Ru1 S1 94.10(7) . . ?
O1 Ru1 S1 86.21(7) . . ?
O2 Ru1 S1 174.44(7) . . ?
O3 Ru1 S1 96.60(7) . . ?
N2 Ru2 O6 89.03(10) . . ?
N2 Ru2 O8 92.12(10) . . ?
O6 Ru2 O8 178.75(10) . . ?
N2 Ru2 O5 177.28(10) . . ?
O6 Ru2 O5 91.91(11) . . ?
O8 Ru2 O5 86.97(10) . . ?
N2 Ru2 O7 93.45(10) . . ?
O6 Ru2 O7 87.93(10) . . ?
O8 Ru2 O7 91.50(10) . . ?
O5 Ru2 O7 89.14(9) . . ?
N2 Ru2 S2 83.65(8) . . ?
O6 Ru2 S2 93.81(8) . . ?
O8 Ru2 S2 86.81(7) . . ?
O5 Ru2 S2 93.74(7) . . ?
O7 Ru2 S2 176.58(7) . . ?
C12 S1 C11 101.93(18) . . ?
C12 S1 Ru1 95.61(11) . . ?
C11 S1 Ru1 107.85(14) . . ?
C25 S2 C26 98.71(19) . . ?
C25 S2 Ru2 97.06(11) . . ?
C26 S2 Ru2 109.66(16) . . ?
C7 O3 Ru1 124.1(2) . . ?
C9 O4 Ru1 124.5(2) . . ?
C2 O1 Ru1 123.7(2) . . ?
C4 O2 Ru1 122.1(2) . . ?
C35 O8 Ru2 124.3(2) . . ?
C33 O7 Ru2 123.1(2) . . ?
C30 O6 Ru2 124.5(3) . . ?
C28 O5 Ru2 123.1(3) . . ?
C18 N1 C17 117.0(3) . . ?
C18 N1 Ru1 128.8(2) . . ?
C17 N1 Ru1 114.2(2) . . ?
C19 N2 C20 114.9(3) . . ?
C19 N2 Ru2 129.2(2) . . ?
C20 N2 Ru2 115.6(2) . . ?
O3 C7 C8 125.5(3) . . ?
O3 C7 C6 115.3(3) . . ?
C8 C7 C6 119.1(3) . . ?
C7 C8 C9 127.3(3) . . ?
O4 C9 C8 125.7(3) . . ?
O4 C9 C10 114.4(3) . . ?
C8 C9 C10 119.9(3) . . ?
O1 C2 C3 125.7(4) . . ?
O1 C2 C1 113.7(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 128.7(4) . . ?
O2 C4 C3 126.3(4) . . ?
O2 C4 C5 114.6(4) . . ?
C3 C4 C5 119.1(4) . . ?
O8 C35 C34 126.0(4) . . ?
O8 C35 C36 115.4(4) . . ?
C34 C35 C36 118.5(4) . . ?
C33 C34 C35 128.2(4) . . ?
O7 C33 C34 126.4(4) . . ?
O7 C33 C32 114.6(4) . . ?
C34 C33 C32 119.0(4) . . ?
O6 C30 C29 125.2(4) . . ?
O6 C30 C31 114.8(4) . . ?
C29 C30 C31 120.1(4) . . ?
C28 C29 C30 128.4(4) . . ?
O5 C28 C29 126.1(3) . . ?
O5 C28 C27 115.4(4) . . ?
C29 C28 C27 118.5(4) . . ?
C13 C12 C17 119.9(3) . . ?
C13 C12 S1 124.0(3) . . ?
C17 C12 S1 116.0(2) . . ?
C14 C13 C12 120.5(4) . . ?
C13 C14 C15 119.6(3) . . ?
C16 C15 C14 120.4(4) . . ?
C15 C16 C17 120.2(4) . . ?
C16 C17 C12 119.4(3) . . ?
C16 C17 N1 123.5(3) . . ?
C12 C17 N1 117.1(3) . . ?
N1 C18 C19 121.6(3) . . ?
N2 C19 C18 123.2(3) . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 N2 117.3(3) . . ?
C21 C20 N2 123.8(3) . . ?
C22 C21 C20 119.7(4) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 119.6(4) . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 S2 122.1(3) . . ?
C20 C25 S2 116.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.099


data_2
_database_code_depnum_ccdc_archive 'CCDC 860743'
#TrackingRef '- structures_DT_SG_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 N O4 Ru S'
_chemical_formula_sum            'C22 H24 N O4 Ru S'
_chemical_formula_weight         499.56

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna21

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

_cell_length_a                   11.420(7)
_cell_length_b                   31.938(1)
_cell_length_c                   5.837(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2128.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13789
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.4

_exptl_crystal_description       Parallelopiped
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13789
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.36
_reflns_number_total             2860
_reflns_number_gt                2274
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.70.01'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(5)
_refine_ls_number_reflns         2860
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.007
_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 0.78361(4) 0.144133(14) 0.67274(13) 0.01398(11) Uani 1 1 d . . .
S1 S 0.63004(13) 0.11394(5) 0.8713(3) 0.0150(3) Uani 1 1 d . . .
O4 O 0.8324(3) 0.09004(13) 0.5193(6) 0.0133(10) Uani 1 1 d . . .
O3 O 0.9080(3) 0.13576(13) 0.9247(7) 0.0148(10) Uani 1 1 d . . .
N1 N 0.6665(4) 0.15475(16) 0.4415(9) 0.0154(12) Uani 1 1 d . . .
H1 H 0.6888 0.1639 0.3100 0.018 Uiso 1 1 calc R . .
C12 C 0.5157(4) 0.12817(16) 0.6805(16) 0.0161(12) Uani 1 1 d . . .
C2 C 0.7935(5) 0.2315(2) 0.8122(12) 0.0213(16) Uani 1 1 d . . .
C9 C 0.9247(5) 0.06926(19) 0.5728(10) 0.0121(14) Uani 1 1 d . . .
C8 C 1.0014(5) 0.07775(19) 0.7498(10) 0.0138(15) Uani 1 1 d . . .
H8 H 1.0670 0.0606 0.7605 0.017 Uiso 1 1 calc R . .
C19 C 0.6135(5) -0.0052(2) 0.6320(11) 0.0168(16) Uani 1 1 d . . .
H19 H 0.5872 -0.0193 0.5024 0.020 Uiso 1 1 calc R . .
C11 C 0.6394(5) 0.05807(19) 0.8418(11) 0.0143(14) Uani 1 1 d . . .
C6 C 1.0832(5) 0.1144(2) 1.0957(10) 0.0233(17) Uani 1 1 d . . .
H6A H 1.1376 0.1357 1.0494 0.035 Uiso 1 1 calc R . .
H6B H 1.1239 0.0884 1.1156 0.035 Uiso 1 1 calc R . .
H6C H 1.0471 0.1224 1.2376 0.035 Uiso 1 1 calc R . .
C3 C 0.8840(5) 0.23894(19) 0.6595(16) 0.0262(15) Uani 1 1 d . . .
H3 H 0.9119 0.2663 0.6536 0.031 Uiso 1 1 calc R . .
C17 C 0.5498(5) 0.1484(2) 0.4773(11) 0.0155(14) Uani 1 1 d . . .
C14 C 0.3115(5) 0.13351(19) 0.5824(10) 0.0209(17) Uani 1 1 d . . .
H14 H 0.2329 0.1290 0.6158 0.025 Uiso 1 1 calc R . .
C16 C 0.4600(5) 0.16039(19) 0.3246(11) 0.0191(15) Uani 1 1 d . . .
H16 H 0.4790 0.1734 0.1871 0.023 Uiso 1 1 calc R . .
C18 C 0.6019(5) 0.0375(2) 0.6460(14) 0.0204(16) Uani 1 1 d . . .
H18 H 0.5691 0.0525 0.5253 0.024 Uiso 1 1 calc R . .
C20 C 0.6641(5) -0.0274(2) 0.8098(12) 0.0230(16) Uani 1 1 d . . .
H20 H 0.6714 -0.0564 0.8005 0.028 Uiso 1 1 calc R . .
C13 C 0.3976(5) 0.12096(18) 0.7348(10) 0.0174(16) Uani 1 1 d . . .
H13 H 0.3774 0.1079 0.8716 0.021 Uiso 1 1 calc R . .
C21 C 0.7037(5) -0.0063(2) 1.0010(12) 0.0217(16) Uani 1 1 d . . .
H21 H 0.7398 -0.0211 1.1187 0.026 Uiso 1 1 calc R . .
C10 C 0.9431(5) 0.0310(2) 0.4273(10) 0.0230(16) Uani 1 1 d . . .
H10A H 0.8884 0.0097 0.4717 0.034 Uiso 1 1 calc R . .
H10B H 1.0215 0.0209 0.4480 0.034 Uiso 1 1 calc R . .
H10C H 0.9311 0.0381 0.2691 0.034 Uiso 1 1 calc R . .
C4 C 0.9381(6) 0.2104(2) 0.5141(12) 0.0226(16) Uani 1 1 d . . .
C15 C 0.3442(5) 0.15291(19) 0.3782(12) 0.0191(15) Uani 1 1 d . . .
H15 H 0.2864 0.1610 0.2752 0.023 Uiso 1 1 calc R . .
C1 C 0.7488(6) 0.2669(2) 0.9549(13) 0.033(2) Uani 1 1 d . . .
H1A H 0.6663 0.2703 0.9296 0.050 Uiso 1 1 calc R . .
H1B H 0.7887 0.2923 0.9129 0.050 Uiso 1 1 calc R . .
H1C H 0.7628 0.2611 1.1139 0.050 Uiso 1 1 calc R . .
O1 O 0.7408(3) 0.19657(13) 0.8473(7) 0.0158(10) Uani 1 1 d . . .
O2 O 0.9134(3) 0.17224(14) 0.4886(7) 0.0179(10) Uani 1 1 d . . .
C7 C 0.9909(5) 0.1094(2) 0.9152(10) 0.0147(14) Uani 1 1 d . . .
C22 C 0.6904(5) 0.0361(2) 1.0188(11) 0.0194(16) Uani 1 1 d . . .
H22 H 0.7155 0.0500 1.1498 0.023 Uiso 1 1 calc R . .
C5 C 1.0369(5) 0.2250(2) 0.3645(13) 0.038(2) Uani 1 1 d . . .
H5A H 1.1055 0.2086 0.3957 0.057 Uiso 1 1 calc R . .
H5B H 1.0531 0.2539 0.3959 0.057 Uiso 1 1 calc R . .
H5C H 1.0154 0.2218 0.2065 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0120(2) 0.0161(2) 0.0139(2) -0.0036(3) -0.0011(3) 0.0012(2)
S1 0.0132(7) 0.0181(9) 0.0136(8) -0.0018(8) -0.0029(7) 0.0010(7)
O4 0.013(2) 0.014(2) 0.013(2) -0.002(2) -0.0019(19) 0.006(2)
O3 0.011(2) 0.019(3) 0.015(3) -0.007(2) -0.0045(18) 0.0053(19)
N1 0.014(3) 0.019(3) 0.014(3) -0.003(2) 0.004(2) 0.005(2)
C12 0.013(3) 0.015(3) 0.020(3) -0.001(5) 0.008(4) 0.004(2)
C2 0.015(3) 0.019(4) 0.030(4) -0.009(3) 0.000(3) 0.002(3)
C9 0.015(3) 0.009(3) 0.012(3) -0.002(3) 0.006(3) -0.003(3)
C8 0.007(3) 0.015(3) 0.019(4) 0.003(3) -0.003(2) 0.000(3)
C19 0.014(3) 0.022(4) 0.014(4) 0.001(3) 0.001(3) -0.007(3)
C11 0.009(3) 0.020(4) 0.015(3) -0.001(3) 0.003(3) 0.001(3)
C6 0.018(3) 0.031(4) 0.022(4) 0.001(3) -0.005(3) 0.004(3)
C3 0.027(3) 0.017(3) 0.035(4) 0.008(5) 0.014(5) -0.005(3)
C17 0.022(3) 0.010(3) 0.015(3) -0.005(3) -0.006(3) 0.006(3)
C14 0.012(3) 0.021(4) 0.030(4) -0.009(3) 0.001(3) 0.000(3)
C16 0.025(4) 0.013(3) 0.019(4) -0.003(3) -0.006(3) 0.005(3)
C18 0.012(3) 0.025(4) 0.023(4) 0.000(4) 0.004(3) 0.000(3)
C20 0.017(3) 0.020(4) 0.032(4) 0.002(3) 0.005(3) -0.002(3)
C13 0.018(3) 0.014(3) 0.020(4) -0.005(3) -0.001(3) 0.000(3)
C21 0.011(3) 0.026(4) 0.028(4) 0.005(3) 0.000(3) 0.007(3)
C10 0.028(4) 0.021(4) 0.020(4) -0.005(3) -0.001(3) 0.008(3)
C4 0.024(4) 0.017(4) 0.026(4) 0.006(3) 0.009(3) 0.000(3)
C15 0.014(3) 0.015(4) 0.028(4) -0.003(3) -0.010(3) 0.002(3)
C1 0.033(4) 0.020(4) 0.047(5) -0.005(4) 0.022(4) -0.004(3)
O1 0.015(2) 0.015(2) 0.018(2) -0.007(2) 0.002(2) 0.0048(19)
O2 0.016(2) 0.019(3) 0.019(3) -0.003(2) 0.004(2) 0.002(2)
C7 0.012(3) 0.022(4) 0.010(3) 0.008(3) 0.000(3) 0.002(3)
C22 0.010(3) 0.030(4) 0.019(4) 0.003(3) 0.003(3) 0.007(3)
C5 0.035(4) 0.026(4) 0.052(5) 0.007(4) 0.024(4) 0.003(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.931(5) . ?
Ru1 O1 2.020(4) . ?
Ru1 O4 2.024(4) . ?
Ru1 O2 2.039(4) . ?
Ru1 O3 2.062(4) . ?
Ru1 S1 2.3129(16) . ?
S1 C12 1.775(7) . ?
S1 C11 1.796(6) . ?
O4 C9 1.284(7) . ?
O3 C7 1.268(7) . ?
N1 C17 1.363(7) . ?
C12 C13 1.404(7) . ?
C12 C17 1.406(10) . ?
C2 O1 1.284(7) . ?
C2 C3 1.385(9) . ?
C2 C1 1.496(8) . ?
C9 C8 1.381(7) . ?
C9 C10 1.502(8) . ?
C8 C7 1.404(8) . ?
C19 C18 1.374(8) . ?
C19 C20 1.383(8) . ?
C11 C22 1.379(8) . ?
C11 C18 1.386(9) . ?
C6 C7 1.498(8) . ?
C3 C4 1.391(9) . ?
C17 C16 1.411(8) . ?
C14 C13 1.385(7) . ?
C14 C15 1.394(8) . ?
C16 C15 1.380(8) . ?
C20 C21 1.379(9) . ?
C21 C22 1.367(9) . ?
C4 O2 1.259(7) . ?
C4 C5 1.501(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 O1 92.26(18) . . ?
N1 Ru1 O4 91.78(18) . . ?
O1 Ru1 O4 175.74(17) . . ?
N1 Ru1 O2 93.33(19) . . ?
O1 Ru1 O2 94.40(17) . . ?
O4 Ru1 O2 86.71(17) . . ?
N1 Ru1 O3 177.2(2) . . ?
O1 Ru1 O3 85.09(16) . . ?
O4 Ru1 O3 90.89(15) . . ?
O2 Ru1 O3 86.12(16) . . ?
N1 Ru1 S1 84.15(15) . . ?
O1 Ru1 S1 84.80(12) . . ?
O4 Ru1 S1 94.27(12) . . ?
O2 Ru1 S1 177.32(13) . . ?
O3 Ru1 S1 96.36(12) . . ?
C12 S1 C11 103.8(3) . . ?
C12 S1 Ru1 97.9(2) . . ?
C11 S1 Ru1 108.7(2) . . ?
C9 O4 Ru1 124.0(4) . . ?
C7 O3 Ru1 124.7(4) . . ?
C17 N1 Ru1 122.9(4) . . ?
C13 C12 C17 122.1(7) . . ?
C13 C12 S1 121.5(6) . . ?
C17 C12 S1 116.3(4) . . ?
O1 C2 C3 127.0(6) . . ?
O1 C2 C1 114.1(6) . . ?
C3 C2 C1 118.9(6) . . ?
O4 C9 C8 126.9(6) . . ?
O4 C9 C10 113.4(5) . . ?
C8 C9 C10 119.6(6) . . ?
C9 C8 C7 127.0(6) . . ?
C18 C19 C20 120.3(7) . . ?
C22 C11 C18 120.4(6) . . ?
C22 C11 S1 117.4(5) . . ?
C18 C11 S1 122.1(5) . . ?
C2 C3 C4 127.7(6) . . ?
N1 C17 C12 117.9(5) . . ?
N1 C17 C16 124.9(6) . . ?
C12 C17 C16 117.1(6) . . ?
C13 C14 C15 119.2(6) . . ?
C15 C16 C17 120.4(6) . . ?
C19 C18 C11 119.4(7) . . ?
C21 C20 C19 119.6(6) . . ?
C14 C13 C12 119.3(6) . . ?
C22 C21 C20 120.6(7) . . ?
O2 C4 C3 127.4(6) . . ?
O2 C4 C5 113.6(6) . . ?
C3 C4 C5 119.0(6) . . ?
C16 C15 C14 121.8(6) . . ?
C2 O1 Ru1 121.7(4) . . ?
C4 O2 Ru1 121.8(4) . . ?
O3 C7 C8 124.9(6) . . ?
O3 C7 C6 115.1(6) . . ?
C8 C7 C6 120.0(6) . . ?
C21 C22 C11 119.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.168