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


data_p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 N2 O6 Rh S'
_chemical_formula_weight         627.53

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'
Rh Rh -1.1178 0.9187 '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                   8.4832(12)
_cell_length_b                   11.8088(16)
_cell_length_c                   15.522(2)
_cell_angle_alpha                72.944(2)
_cell_angle_beta                 81.433(2)
_cell_angle_gamma                69.411(2)
_cell_volume                     1389.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4177
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.28

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8045
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8716
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6141
_reflns_number_gt                5304
_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)+(0.1000P)²+0.0229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6141
_refine_ls_number_parameters     351
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.944
_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
Rh1 Rh 0.02280(3) 0.13642(2) 0.250858(14) 0.04021(10) Uani 1 1 d U . .
N1 N 0.2587(3) 0.2604(2) 0.28272(16) 0.0407(5) Uani 1 1 d U . .
N2 N 0.2252(3) 0.2051(2) 0.23097(15) 0.0404(5) Uani 1 1 d U . .
C12 C 0.0986(4) 0.1751(3) 0.41739(18) 0.0418(6) Uani 1 1 d U . .
C11 C 0.1876(4) 0.2578(3) 0.36713(18) 0.0401(6) Uani 1 1 d U . .
C21 C 0.3207(4) 0.2204(3) 0.14541(19) 0.0424(6) Uani 1 1 d U . .
C24 C 0.4819(4) 0.2518(3) -0.0245(2) 0.0509(8) Uani 1 1 d U . .
C26 C 0.3278(5) 0.1430(3) 0.0915(2) 0.0546(8) Uani 1 1 d U . .
H26 H 0.2793 0.0798 0.1123 0.066 Uiso 1 1 calc R . .
C16 C 0.2229(4) 0.3421(3) 0.4087(2) 0.0455(7) Uani 1 1 d U . .
C23 C 0.4809(5) 0.3261(3) 0.0302(2) 0.0532(8) Uani 1 1 d U . .
H23 H 0.5354 0.3857 0.0103 0.064 Uiso 1 1 calc R . .
C22 C 0.3979(4) 0.3112(3) 0.1152(2) 0.0500(7) Uani 1 1 d U . .
H22 H 0.3944 0.3623 0.1516 0.060 Uiso 1 1 calc R . .
C17 C 0.2993(4) 0.4310(3) 0.3605(2) 0.0528(8) Uani 1 1 d U . .
H17 H 0.3296 0.4374 0.2996 0.063 Uiso 1 1 calc R . .
C2 C -0.2030(4) 0.2879(3) 0.2380(3) 0.0557(8) Uani 1 1 d U . .
C13 C 0.0518(5) 0.1733(4) 0.5102(2) 0.0562(8) Uani 1 1 d U . .
H13 H -0.0031 0.1180 0.5447 0.067 Uiso 1 1 calc R . .
C15 C 0.1732(5) 0.3358(4) 0.5006(2) 0.0568(8) Uani 1 1 d U . .
C25 C 0.4079(5) 0.1610(3) 0.0061(2) 0.0576(9) Uani 1 1 d U . .
H25 H 0.4112 0.1104 -0.0306 0.069 Uiso 1 1 calc R . .
C19 C 0.2848(6) 0.5015(5) 0.4929(3) 0.0764(12) Uani 1 1 d U . .
H19 H 0.3065 0.5544 0.5203 0.092 Uiso 1 1 calc R . .
C1 C -0.1298(5) 0.2862(3) 0.1491(2) 0.0561(8) Uani 1 1 d U . .
C18 C 0.3305(5) 0.5090(4) 0.4014(3) 0.0624(9) Uani 1 1 d U . .
H18 H 0.3823 0.5670 0.3682 0.075 Uiso 1 1 calc R . .
C3 C -0.2468(5) 0.1752(4) 0.2754(3) 0.0667(9) Uani 1 1 d U . .
C7 C -0.2425(6) 0.3952(4) 0.2796(3) 0.0764(12) Uani 1 1 d U . .
H7A H -0.1543 0.4321 0.2625 0.115 Uiso 1 1 calc R . .
H7B H -0.2508 0.3652 0.3441 0.115 Uiso 1 1 calc R . .
H7C H -0.3476 0.4570 0.2589 0.115 Uiso 1 1 calc R . .
C20 C 0.2092(6) 0.4174(5) 0.5414(3) 0.0747(12) Uani 1 1 d U . .
H20 H 0.1802 0.4125 0.6022 0.090 Uiso 1 1 calc R . .
C6 C -0.0815(6) 0.3914(4) 0.0828(3) 0.0752(12) Uani 1 1 d U . .
H6A H 0.0050 0.3584 0.0408 0.113 Uiso 1 1 calc R . .
H6B H -0.0402 0.4331 0.1145 0.113 Uiso 1 1 calc R . .
H6C H -0.1784 0.4500 0.0508 0.113 Uiso 1 1 calc R . .
C14 C 0.0863(6) 0.2511(4) 0.5488(2) 0.0659(10) Uani 1 1 d U . .
H14 H 0.0518 0.2486 0.6089 0.079 Uiso 1 1 calc R . .
C4 C -0.1899(6) 0.1017(4) 0.2138(3) 0.0745(11) Uani 1 1 d U . .
C9 C -0.2056(8) -0.0235(5) 0.2214(5) 0.119(2) Uani 1 1 d U . .
H9A H -0.2309 -0.0613 0.2833 0.179 Uiso 1 1 calc R . .
H9B H -0.1013 -0.0766 0.2008 0.179 Uiso 1 1 calc R . .
H9C H -0.2946 -0.0128 0.1851 0.179 Uiso 1 1 calc R . .
C5 C -0.1144(5) 0.1694(4) 0.1342(3) 0.0660(9) Uani 1 1 d U . .
C27 C 0.3472(6) -0.1085(5) 0.3272(3) 0.0847(14) Uani 1 1 d U . .
H27A H 0.4470 -0.1056 0.2894 0.127 Uiso 1 1 calc R . .
H27B H 0.3598 -0.1937 0.3599 0.127 Uiso 1 1 calc R . .
H27C H 0.3306 -0.0589 0.3689 0.127 Uiso 1 1 calc R . .
C10 C -0.0503(8) 0.1278(5) 0.0499(4) 0.1039(19) Uani 1 1 d U . .
H10A H -0.0032 0.1871 0.0082 0.156 Uiso 1 1 calc R . .
H10B H -0.1416 0.1226 0.0230 0.156 Uiso 1 1 calc R . .
H10C H 0.0350 0.0470 0.0640 0.156 Uiso 1 1 calc R . .
C8 C -0.3272(6) 0.1415(5) 0.3681(4) 0.0988(18) Uani 1 1 d U . .
H8A H -0.4438 0.1924 0.3686 0.148 Uiso 1 1 calc R . .
H8B H -0.2703 0.1558 0.4109 0.148 Uiso 1 1 calc R . .
H8C H -0.3189 0.0547 0.3841 0.148 Uiso 1 1 calc R . .
O4 O 0.0613(3) 0.0989(2) 0.38581(14) 0.0474(5) Uani 1 1 d U . .
O5 O 0.1991(3) -0.0580(2) 0.27030(17) 0.0564(6) Uani 1 1 d U . .
S1 S 0.57797(13) 0.27711(9) -0.13599(5) 0.0591(2) Uani 1 1 d U . .
O2 O 0.7263(3) 0.1648(3) -0.13345(15) 0.0592(6) Uani 1 1 d U . .
O1 O 0.6168(6) 0.3893(3) -0.1510(2) 0.1046(13) Uani 1 1 d U . .
O3 O 0.4554(4) 0.2883(4) -0.19580(18) 0.0920(11) Uani 1 1 d U . .
O1S O 0.0430(11) 0.3376(8) 0.8080(8) 0.226(4) Uani 1 1 d U . .
H1S H 0.1308 0.3547 0.7975 0.339 Uiso 1 1 calc R . .
C1S C -0.0713(11) 0.4194(8) 0.8475(6) 0.142(3) Uani 1 1 d U . .
H1S1 H -0.0332 0.4122 0.9047 0.212 Uiso 1 1 calc R . .
H1S2 H -0.1761 0.4024 0.8567 0.212 Uiso 1 1 calc R . .
H1S3 H -0.0875 0.5027 0.8097 0.212 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
Rh1 O4 2.061(2) . ?
Rh1 N2 2.092(3) . ?
Rh1 C2 2.099(3) . ?
Rh1 C1 2.158(3) . ?
Rh1 C5 2.163(3) . ?
Rh1 C3 2.166(4) . ?
Rh1 C4 2.173(4) . ?
Rh1 O5 2.216(2) . ?
N1 N2 1.288(3) . ?
N1 C11 1.355(4) . ?
N2 C21 1.447(3) . ?
C12 O4 1.287(4) . ?
C12 C11 1.424(4) . ?
C12 C13 1.432(4) . ?
C11 C16 1.464(4) . ?
C21 C22 1.380(4) . ?
C21 C26 1.392(4) . ?
C24 C25 1.362(5) . ?
C24 C23 1.386(5) . ?
C24 S1 1.787(3) . ?
C26 C25 1.390(4) . ?
C16 C17 1.398(5) . ?
C16 C15 1.414(4) . ?
C23 C22 1.394(4) . ?
C17 C18 1.374(5) . ?
C2 C1 1.429(5) . ?
C2 C3 1.440(5) . ?
C2 C7 1.501(5) . ?
C13 C14 1.361(5) . ?
C15 C14 1.421(5) . ?
C15 C20 1.430(5) . ?
C19 C20 1.353(6) . ?
C19 C18 1.400(6) . ?
C1 C5 1.422(5) . ?
C1 C6 1.501(5) . ?
C3 C4 1.398(6) . ?
C3 C8 1.503(6) . ?
C4 C5 1.457(7) . ?
C4 C9 1.500(6) . ?
C5 C10 1.493(6) . ?
C27 O5 1.486(5) . ?
S1 O1 1.422(3) . ?
S1 O3 1.442(4) . ?
S1 O2 1.468(3) . ?
O1S C1S 1.327(9) . ?

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 Rh1 N2 84.16(9) . . ?
O4 Rh1 C2 100.86(12) . . ?
N2 Rh1 C2 108.82(13) . . ?
O4 Rh1 C1 137.87(12) . . ?
N2 Rh1 C1 96.14(12) . . ?
C2 Rh1 C1 39.21(14) . . ?
O4 Rh1 C5 156.73(15) . . ?
N2 Rh1 C5 117.59(15) . . ?
C2 Rh1 C5 65.66(15) . . ?
C1 Rh1 C5 38.44(14) . . ?
O4 Rh1 C3 92.66(14) . . ?
N2 Rh1 C3 146.94(14) . . ?
C2 Rh1 C3 39.44(15) . . ?
C1 Rh1 C3 64.82(15) . . ?
C5 Rh1 C3 64.71(18) . . ?
O4 Rh1 C4 118.62(15) . . ?
N2 Rh1 C4 156.83(15) . . ?
C2 Rh1 C4 65.11(16) . . ?
C1 Rh1 C4 64.62(16) . . ?
C5 Rh1 C4 39.26(18) . . ?
C3 Rh1 C4 37.59(17) . . ?
O4 Rh1 O5 81.52(9) . . ?
N2 Rh1 O5 90.71(10) . . ?
C2 Rh1 O5 160.44(13) . . ?
C1 Rh1 O5 140.44(12) . . ?
C5 Rh1 O5 104.97(12) . . ?
C3 Rh1 O5 121.45(13) . . ?
C4 Rh1 O5 96.54(13) . . ?
N2 N1 C11 122.8(3) . . ?
N1 N2 C21 111.6(2) . . ?
N1 N2 Rh1 125.61(18) . . ?
C21 N2 Rh1 121.45(19) . . ?
O4 C12 C11 124.4(3) . . ?
O4 C12 C13 117.4(3) . . ?
C11 C12 C13 118.1(3) . . ?
N1 C11 C12 125.6(3) . . ?
N1 C11 C16 113.7(3) . . ?
C12 C11 C16 120.5(3) . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 N2 122.2(3) . . ?
C26 C21 N2 117.7(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 S1 120.1(3) . . ?
C23 C24 S1 119.8(3) . . ?
C25 C26 C21 119.3(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C11 122.6(3) . . ?
C15 C16 C11 118.6(3) . . ?
C24 C23 C22 119.8(3) . . ?
C21 C22 C23 119.8(3) . . ?
C18 C17 C16 121.2(3) . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 C7 125.1(4) . . ?
C3 C2 C7 126.9(4) . . ?
C1 C2 Rh1 72.65(19) . . ?
C3 C2 Rh1 72.8(2) . . ?
C7 C2 Rh1 125.0(3) . . ?
C14 C13 C12 121.2(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C20 118.5(3) . . ?
C14 C15 C20 122.2(3) . . ?
C24 C25 C26 120.8(3) . . ?
C20 C19 C18 120.0(4) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 C6 126.4(4) . . ?
C2 C1 C6 125.4(4) . . ?
C5 C1 Rh1 70.96(19) . . ?
C2 C1 Rh1 68.14(18) . . ?
C6 C1 Rh1 127.5(3) . . ?
C17 C18 C19 120.3(4) . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 C8 127.3(4) . . ?
C2 C3 C8 124.3(5) . . ?
C4 C3 Rh1 71.5(2) . . ?
C2 C3 Rh1 67.8(2) . . ?
C8 C3 Rh1 122.6(3) . . ?
C19 C20 C15 121.1(4) . . ?
C13 C14 C15 122.3(3) . . ?
C3 C4 C5 108.5(4) . . ?
C3 C4 C9 128.6(5) . . ?
C5 C4 C9 122.8(5) . . ?
C3 C4 Rh1 70.9(2) . . ?
C5 C4 Rh1 70.0(2) . . ?
C9 C4 Rh1 126.8(3) . . ?
C1 C5 C4 107.1(4) . . ?
C1 C5 C10 127.2(4) . . ?
C4 C5 C10 125.5(4) . . ?
C1 C5 Rh1 70.60(19) . . ?
C4 C5 Rh1 70.8(2) . . ?
C10 C5 Rh1 128.6(3) . . ?
C12 O4 Rh1 121.78(18) . . ?
C27 O5 Rh1 123.0(2) . . ?
O1 S1 O3 112.9(3) . . ?
O1 S1 O2 114.2(2) . . ?
O3 S1 O2 112.03(18) . . ?
O1 S1 C24 105.44(18) . . ?
O3 S1 C24 106.53(19) . . ?
O2 S1 C24 104.82(15) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 972845'

data_p21c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 N2 O6 Ru S'
_chemical_formula_weight         611.66

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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   8.1613(19)
_cell_length_b                   23.432(5)
_cell_length_c                   14.284(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.121(3)
_cell_angle_gamma                90.00
_cell_volume                     2689.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3618
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      23.17

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16485
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6104
_reflns_number_gt                4413
_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)+(0.1000P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6104
_refine_ls_number_parameters     340
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_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 0.47172(4) 0.696554(14) 0.85679(3) 0.03371(14) Uani 1 1 d U A 4
C1 C 0.2050(9) 0.8023(2) 0.7642(5) 0.0705(18) Uani 1 1 d U A 4
H1A H 0.2201 0.8191 0.8264 0.106 Uiso 1 1 calc R A 4
H1B H 0.0911 0.8066 0.7338 0.106 Uiso 1 1 calc R A 4
H1C H 0.2761 0.8211 0.7270 0.106 Uiso 1 1 calc R A 4
C2 C 0.2484(6) 0.7400(2) 0.7727(4) 0.0453(11) Uani 1 1 d U A 4
C3 C 0.3440(6) 0.7145(2) 0.7101(4) 0.0419(10) Uani 1 1 d U A 4
H3 H 0.3987 0.7391 0.6693 0.050 Uiso 1 1 calc R A 4
C4 C 0.3886(6) 0.6569(2) 0.7197(4) 0.0453(11) Uani 1 1 d U A 4
H4 H 0.4725 0.6424 0.6845 0.054 Uiso 1 1 calc R A 4
C5 C 0.3397(7) 0.6220(2) 0.7901(4) 0.0528(12) Uani 1 1 d U A 4
C6 C 0.2464(7) 0.6480(2) 0.8520(4) 0.0542(12) Uani 1 1 d U A 4
H6 H 0.2302 0.6272 0.9092 0.065 Uiso 1 1 calc R A 4
C7 C 0.1984(6) 0.7065(2) 0.8434(4) 0.0506(12) Uani 1 1 d U A 4
H7 H 0.1524 0.7249 0.8947 0.061 Uiso 1 1 calc R A 4
C8 C 0.3933(13) 0.5590(3) 0.7966(6) 0.101(3) Uani 1 1 d U A 4
H8 H 0.5123 0.5639 0.7959 0.121 Uiso 1 1 calc R A 4
C9 C 0.4039(11) 0.5342(3) 0.8941(6) 0.096(2) Uani 1 1 d U A 4
H9A H 0.2938 0.5296 0.9081 0.144 Uiso 1 1 calc R A 4
H9B H 0.4668 0.5593 0.9400 0.144 Uiso 1 1 calc R A 4
H9C H 0.4579 0.4977 0.8966 0.144 Uiso 1 1 calc R A 4
C10 C 0.3494(15) 0.5285(3) 0.7139(6) 0.125(4) Uani 1 1 d U A 4
H10A H 0.4013 0.4916 0.7211 0.188 Uiso 1 1 calc R A 4
H10B H 0.3856 0.5485 0.6626 0.188 Uiso 1 1 calc R A 4
H10C H 0.2307 0.5240 0.7002 0.188 Uiso 1 1 calc R A 4
C11 C 0.7813(5) 0.66540(19) 0.7758(3) 0.0344(9) Uani 1 1 d U A 4
C12 C 0.8488(6) 0.6154(2) 0.7470(3) 0.0402(10) Uani 1 1 d U A 4
H12 H 0.8537 0.5825 0.7839 0.048 Uiso 1 1 calc R A 4
C13 C 0.9091(6) 0.6155(2) 0.6612(4) 0.0480(12) Uani 1 1 d U A 4
H13 H 0.9534 0.5822 0.6407 0.058 Uiso 1 1 calc R A 4
C14 C 0.9041(6) 0.6637(2) 0.6073(3) 0.0431(11) Uani 1 1 d U A 4
C15 C 0.8402(6) 0.7132(2) 0.6388(4) 0.0449(11) Uani 1 1 d U A 4
H15 H 0.8396 0.7465 0.6032 0.054 Uiso 1 1 calc R A 4
C16 C 0.7772(6) 0.7141(2) 0.7222(4) 0.0424(11) Uani 1 1 d U A 4
H16 H 0.7323 0.7476 0.7420 0.051 Uiso 1 1 calc R A 4
C21 C 1.0304(6) 0.5741(2) 1.0525(4) 0.0516(13) Uani 1 1 d U A 4
H21 H 1.0399 0.5751 0.9885 0.062 Uiso 1 1 calc R A 4
C22 C 1.1503(8) 0.5464(3) 1.1174(5) 0.0682(16) Uani 1 1 d U A 4
H22 H 1.2402 0.5294 1.0963 0.082 Uiso 1 1 calc R A 4
C23 C 1.1395(8) 0.5433(2) 1.2122(4) 0.0628(15) Uani 1 1 d U A 4
H23 H 1.2217 0.5249 1.2551 0.075 Uiso 1 1 calc R A 4
C24 C 1.0049(7) 0.5678(2) 1.2425(4) 0.0537(13) Uani 1 1 d U A 4
H24 H 0.9956 0.5654 1.3064 0.064 Uiso 1 1 calc R A 4
C25 C 0.8814(6) 0.59650(19) 1.1791(3) 0.0415(10) Uani 1 1 d U A 4
C26 C 0.8952(6) 0.60075(19) 1.0826(3) 0.0359(9) Uani 1 1 d U A 4
C27 C 0.7700(5) 0.63338(18) 1.0174(3) 0.0333(9) Uani 1 1 d U A 4
C28 C 0.6333(6) 0.65675(19) 1.0518(3) 0.0353(9) Uani 1 1 d U A 4
C29 C 0.6208(7) 0.6488(2) 1.1503(3) 0.0457(11) Uani 1 1 d U A 4
H29 H 0.5285 0.6629 1.1727 0.055 Uiso 1 1 calc R A 4
C30 C 0.7409(7) 0.6212(2) 1.2106(4) 0.0491(12) Uani 1 1 d U A 4
H30 H 0.7318 0.6183 1.2744 0.059 Uiso 1 1 calc R A 4
C1S C 0.4806(12) 0.9099(4) 0.9620(8) 0.118(3) Uani 1 1 d U B 4
H1S1 H 0.4621 0.9352 1.0120 0.176 Uiso 1 1 calc R B 4
H1S2 H 0.4060 0.9195 0.9045 0.176 Uiso 1 1 calc R B 4
H1S3 H 0.5935 0.9136 0.9522 0.176 Uiso 1 1 calc R B 4
N1 N 0.7127(5) 0.66562(15) 0.8627(3) 0.0342(8) Uani 1 1 d U A 4
N2 N 0.8073(4) 0.63923(15) 0.9287(3) 0.0344(8) Uani 1 1 d U A 4
O4 O 0.5159(4) 0.68724(15) 1.0014(2) 0.0466(8) Uani 1 1 d U A 4
O5 O 0.5855(4) 0.77853(14) 0.8861(3) 0.0481(8) Uani 1 1 d U A 4
H3A H 0.6235 0.7897 0.9486 0.058 Uiso 1 1 calc R A 4
H3B H 0.5968 0.8029 0.8363 0.058 Uiso 1 1 calc R A 4
O1S O 0.4520(6) 0.8542(2) 0.9872(4) 0.0822(14) Uani 1 1 d U B 4
H1S H 0.5404 0.8393 1.0110 0.123 Uiso 1 1 calc R B 4
S1 S 0.98050(19) 0.66196(8) 0.49891(10) 0.0628(4) Uani 1 1 d U . .
O1 O 0.9127(6) 0.7087(3) 0.4450(4) 0.0961(17) Uani 1 1 d U A .
O3 O 1.1492(6) 0.6573(4) 0.5204(3) 0.162(3) Uani 1 1 d U A .
O2 O 0.9051(10) 0.6104(3) 0.4511(4) 0.128(2) Uani 1 1 d U A .


_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 2.045(3) . ?
Ru1 N1 2.084(4) . ?
Ru1 O5 2.142(3) . ?
Ru1 C6 2.153(5) . ?
Ru1 C4 2.165(5) . ?
Ru1 C5 2.182(5) . ?
Ru1 C3 2.211(5) . ?
Ru1 C7 2.217(5) . ?
Ru1 C2 2.243(5) . ?
C1 C2 1.503(7) . ?
C2 C7 1.394(7) . ?
C2 C3 1.418(7) . ?
C3 C4 1.399(7) . ?
C4 C5 1.408(8) . ?
C5 C6 1.403(8) . ?
C5 C8 1.537(8) . ?
C6 C7 1.424(7) . ?
C8 C10 1.374(10) . ?
C8 C9 1.497(11) . ?
C11 C16 1.372(6) . ?
C11 C12 1.388(6) . ?
C11 N1 1.448(5) . ?
C12 C13 1.398(7) . ?
C13 C14 1.364(7) . ?
C14 C15 1.379(7) . ?
C14 S1 1.768(5) . ?
C15 C16 1.379(7) . ?
C21 C22 1.386(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.375(9) . ?
C23 C24 1.376(9) . ?
C24 C25 1.403(7) . ?
C25 C26 1.405(6) . ?
C25 C30 1.426(7) . ?
C26 C27 1.471(6) . ?
C27 N2 1.361(6) . ?
C27 C28 1.407(6) . ?
C28 O4 1.305(5) . ?
C28 C29 1.440(6) . ?
C29 C30 1.350(7) . ?
C1S O1S 1.383(10) . ?
N1 N2 1.270(5) . ?
S1 O3 1.362(5) . ?
S1 O1 1.396(5) . ?
S1 O2 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
O4 Ru1 N1 85.68(14) . . ?
O4 Ru1 O5 84.55(15) . . ?
N1 Ru1 O5 86.02(13) . . ?
O4 Ru1 C6 88.50(19) . . ?
N1 Ru1 C6 127.76(19) . . ?
O5 Ru1 C6 144.90(19) . . ?
O4 Ru1 C4 147.03(17) . . ?
N1 Ru1 C4 91.76(17) . . ?
O5 Ru1 C4 128.13(17) . . ?
C6 Ru1 C4 67.3(2) . . ?
O4 Ru1 C5 109.94(19) . . ?
N1 Ru1 C5 97.43(18) . . ?
O5 Ru1 C5 165.27(18) . . ?
C6 Ru1 C5 37.8(2) . . ?
C4 Ru1 C5 37.8(2) . . ?
O4 Ru1 C3 161.40(17) . . ?
N1 Ru1 C3 112.88(17) . . ?
O5 Ru1 C3 97.48(17) . . ?
C6 Ru1 C3 79.2(2) . . ?
C4 Ru1 C3 37.26(18) . . ?
C5 Ru1 C3 67.95(19) . . ?
O4 Ru1 C7 95.44(19) . . ?
N1 Ru1 C7 165.48(17) . . ?
O5 Ru1 C7 108.50(17) . . ?
C6 Ru1 C7 38.0(2) . . ?
C4 Ru1 C7 79.4(2) . . ?
C5 Ru1 C7 68.5(2) . . ?
C3 Ru1 C7 66.3(2) . . ?
O4 Ru1 C2 124.87(17) . . ?
N1 Ru1 C2 148.40(18) . . ?
O5 Ru1 C2 88.94(16) . . ?
C6 Ru1 C2 67.2(2) . . ?
C4 Ru1 C2 67.31(19) . . ?
C5 Ru1 C2 80.62(19) . . ?
C3 Ru1 C2 37.11(18) . . ?
C7 Ru1 C2 36.43(19) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 120.7(5) . . ?
C3 C2 C1 120.4(5) . . ?
C7 C2 Ru1 70.8(3) . . ?
C3 C2 Ru1 70.2(3) . . ?
C1 C2 Ru1 129.9(4) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 Ru1 69.6(3) . . ?
C2 C3 Ru1 72.7(3) . . ?
C3 C4 C5 122.0(5) . . ?
C3 C4 Ru1 73.1(3) . . ?
C5 C4 Ru1 71.7(3) . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C8 124.0(6) . . ?
C4 C5 C8 119.2(6) . . ?
C6 C5 Ru1 70.0(3) . . ?
C4 C5 Ru1 70.5(3) . . ?
C8 C5 Ru1 129.0(5) . . ?
C5 C6 C7 122.4(5) . . ?
C5 C6 Ru1 72.2(3) . . ?
C7 C6 Ru1 73.4(3) . . ?
C2 C7 C6 119.5(5) . . ?
C2 C7 Ru1 72.8(3) . . ?
C6 C7 Ru1 68.5(3) . . ?
C10 C8 C9 124.1(6) . . ?
C10 C8 C5 114.8(6) . . ?
C9 C8 C5 113.5(7) . . ?
C16 C11 C12 120.6(4) . . ?
C16 C11 N1 120.0(4) . . ?
C12 C11 N1 119.4(4) . . ?
C11 C12 C13 118.5(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 S1 119.7(4) . . ?
C15 C14 S1 121.1(4) . . ?
C16 C15 C14 121.0(5) . . ?
C11 C16 C15 119.6(5) . . ?
C22 C21 C26 120.3(5) . . ?
C23 C22 C21 121.6(6) . . ?
C22 C23 C24 118.7(5) . . ?
C23 C24 C25 121.3(5) . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 C30 121.1(5) . . ?
C26 C25 C30 119.2(4) . . ?
C21 C26 C25 118.3(4) . . ?
C21 C26 C27 122.3(4) . . ?
C25 C26 C27 119.5(4) . . ?
N2 C27 C28 127.4(4) . . ?
N2 C27 C26 113.5(4) . . ?
C28 C27 C26 119.1(4) . . ?
O4 C28 C27 124.7(4) . . ?
O4 C28 C29 116.0(4) . . ?
C27 C28 C29 119.2(4) . . ?
C30 C29 C28 121.1(5) . . ?
C29 C30 C25 121.8(5) . . ?
N2 N1 C11 111.0(3) . . ?
N2 N1 Ru1 130.2(3) . . ?
C11 N1 Ru1 118.1(3) . . ?
N1 N2 C27 122.3(4) . . ?
C28 O4 Ru1 126.7(3) . . ?
O3 S1 O1 118.3(5) . . ?
O3 S1 O2 111.2(5) . . ?
O1 S1 O2 107.2(4) . . ?
O3 S1 C14 107.7(3) . . ?
O1 S1 C14 107.4(3) . . ?
O2 S1 C14 104.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 972846'
