# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jerome Claverie'
_publ_contact_author_email       CLAVERIE.jerome@uqam.ca
loop_
_publ_author_name
'Laurence Piche'
'Jean-Christophe Daigle'
'Jerome Claverie'

data_clavr2
_database_code_depnum_ccdc_archive 'CCDC 809322'
#TrackingRef 'web_deposit_cif_file_0_JeromeClaverie_1295638594.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 O6 P2 Ru S2'
_chemical_formula_weight         783.71

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.1056(3)
_cell_length_b                   13.1727(4)
_cell_length_c                   14.9965(4)
_cell_angle_alpha                83.6660(10)
_cell_angle_beta                 78.9260(10)
_cell_angle_gamma                65.2260(10)
_cell_volume                     1953.76(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    5.352
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25217
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         72.20
_reflns_number_total             7367
_reflns_number_gt                7085
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0593P)^2^+1.3476P] 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         7367
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001

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 0.502771(15) 0.196885(12) 0.311234(10) 0.01690(7) Uani 1 1 d . . .
S1 S 0.28668(5) 0.09721(4) 0.31081(4) 0.02333(12) Uani 1 1 d . . .
S2 S 0.79053(5) 0.09733(5) 0.17834(4) 0.02387(12) Uani 1 1 d . . .
P1 P 0.31220(5) 0.30704(5) 0.40105(4) 0.01879(12) Uani 1 1 d . . .
P2 P 0.49654(5) 0.31869(4) 0.18989(3) 0.01782(12) Uani 1 1 d . . .
O1 O 0.39958(16) 0.12112(13) 0.25546(11) 0.0227(3) Uani 1 1 d . . .
O2 O 0.24918(18) 0.03064(15) 0.26066(13) 0.0334(4) Uani 1 1 d . . .
O3 O 0.31492(17) 0.05119(14) 0.40157(12) 0.0306(4) Uani 1 1 d . . .
O4 O 0.68618(16) 0.07091(13) 0.24129(11) 0.0234(3) Uani 1 1 d . . .
O5 O 0.81687(17) 0.18342(15) 0.21326(12) 0.0290(4) Uani 1 1 d . . .
O6 O 0.90921(18) -0.00315(15) 0.15301(13) 0.0356(4) Uani 1 1 d . . .
O7 O 0.54826(16) 0.05851(13) 0.41288(11) 0.0241(3) Uani 1 1 d . . .
O8 O 0.63438(16) 0.24042(13) 0.36985(11) 0.0232(3) Uani 1 1 d . . .
C1 C 0.1543(2) 0.31632(19) 0.37071(15) 0.0226(4) Uani 1 1 d . . .
C2 C 0.1474(2) 0.22850(19) 0.32840(16) 0.0236(4) Uani 1 1 d . . .
C3 C 0.0297(3) 0.2413(2) 0.30010(17) 0.0292(5) Uani 1 1 d . . .
H3 H 0.0264 0.1809 0.2729 0.035 Uiso 1 1 calc R . .
C4 C -0.0829(3) 0.3414(2) 0.31118(19) 0.0334(6) Uani 1 1 d . . .
H4 H -0.1618 0.3509 0.2892 0.040 Uiso 1 1 calc R . .
C5 C -0.0798(2) 0.4276(2) 0.35462(18) 0.0314(5) Uani 1 1 d . . .
H5 H -0.1570 0.4962 0.3629 0.038 Uiso 1 1 calc R . .
C6 C 0.0355(2) 0.4140(2) 0.38595(16) 0.0273(5) Uani 1 1 d . . .
H6 H 0.0344 0.4723 0.4187 0.033 Uiso 1 1 calc R . .
C7 C 0.2818(2) 0.45442(19) 0.41255(15) 0.0224(4) Uani 1 1 d . . .
C8 C 0.3391(2) 0.4803(2) 0.47756(16) 0.0262(5) Uani 1 1 d . . .
H8 H 0.3869 0.4231 0.5178 0.031 Uiso 1 1 calc R . .
C9 C 0.3264(3) 0.5892(2) 0.48360(18) 0.0336(6) Uani 1 1 d . . .
H9 H 0.3654 0.6057 0.5282 0.040 Uiso 1 1 calc R . .
C10 C 0.2579(3) 0.6734(2) 0.4255(2) 0.0380(6) Uani 1 1 d . . .
H10 H 0.2485 0.7477 0.4304 0.046 Uiso 1 1 calc R . .
C11 C 0.2029(3) 0.6483(2) 0.3598(2) 0.0360(6) Uani 1 1 d . . .
H11 H 0.1570 0.7057 0.3189 0.043 Uiso 1 1 calc R . .
C12 C 0.2143(2) 0.5402(2) 0.35340(16) 0.0271(5) Uani 1 1 d . . .
H12 H 0.1758 0.5243 0.3082 0.033 Uiso 1 1 calc R . .
C13 C 0.3015(2) 0.25705(19) 0.52084(15) 0.0245(5) Uani 1 1 d . . .
C14 C 0.4142(3) 0.2234(2) 0.56411(17) 0.0293(5) Uani 1 1 d . . .
H14 H 0.4961 0.2232 0.5306 0.035 Uiso 1 1 calc R . .
C15 C 0.4071(3) 0.1903(2) 0.65548(18) 0.0366(6) Uani 1 1 d . . .
H15 H 0.4836 0.1691 0.6844 0.044 Uiso 1 1 calc R . .
C16 C 0.2888(4) 0.1881(2) 0.70465(18) 0.0431(7) Uani 1 1 d . . .
H16 H 0.2842 0.1655 0.7672 0.052 Uiso 1 1 calc R . .
C17 C 0.1784(3) 0.2188(3) 0.66269(19) 0.0456(7) Uani 1 1 d . . .
H17 H 0.0980 0.2161 0.6963 0.055 Uiso 1 1 calc R . .
C18 C 0.1830(3) 0.2539(2) 0.57117(18) 0.0352(6) Uani 1 1 d . . .
H18 H 0.1057 0.2757 0.5431 0.042 Uiso 1 1 calc R . .
C19 C 0.5877(2) 0.24318(18) 0.08383(15) 0.0212(4) Uani 1 1 d . . .
C20 C 0.7168(2) 0.15542(19) 0.07863(16) 0.0239(5) Uani 1 1 d . . .
C21 C 0.7906(3) 0.1105(2) -0.00431(18) 0.0315(5) Uani 1 1 d . . .
H21 H 0.8790 0.0537 -0.0068 0.038 Uiso 1 1 calc R . .
C22 C 0.7352(3) 0.1486(2) -0.08392(18) 0.0355(6) Uani 1 1 d . . .
H22 H 0.7857 0.1183 -0.1407 0.043 Uiso 1 1 calc R . .
C23 C 0.6067(3) 0.2305(2) -0.07949(17) 0.0327(5) Uani 1 1 d . . .
H23 H 0.5669 0.2543 -0.1330 0.039 Uiso 1 1 calc R . .
C24 C 0.5344(2) 0.2788(2) 0.00291(16) 0.0262(5) Uani 1 1 d . . .
H24 H 0.4471 0.3371 0.0042 0.031 Uiso 1 1 calc R . .
C25 C 0.5811(2) 0.41271(18) 0.19023(15) 0.0201(4) Uani 1 1 d . . .
C26 C 0.5506(2) 0.47536(19) 0.26678(15) 0.0232(4) Uani 1 1 d . . .
H26 H 0.4934 0.4642 0.3191 0.028 Uiso 1 1 calc R . .
C27 C 0.6035(2) 0.5544(2) 0.26695(17) 0.0274(5) Uani 1 1 d . . .
H27 H 0.5807 0.5978 0.3190 0.033 Uiso 1 1 calc R . .
C28 C 0.6892(3) 0.5700(2) 0.19186(17) 0.0296(5) Uani 1 1 d . . .
H28 H 0.7253 0.6238 0.1922 0.036 Uiso 1 1 calc R . .
C29 C 0.7218(3) 0.5063(2) 0.11609(17) 0.0302(5) Uani 1 1 d . . .
H29 H 0.7812 0.5162 0.0646 0.036 Uiso 1 1 calc R . .
C30 C 0.6682(2) 0.4283(2) 0.11488(16) 0.0265(5) Uani 1 1 d . . .
H30 H 0.6911 0.3853 0.0625 0.032 Uiso 1 1 calc R . .
C31 C 0.3355(2) 0.41402(19) 0.15665(14) 0.0216(4) Uani 1 1 d . . .
C32 C 0.3024(3) 0.5281(2) 0.13735(16) 0.0276(5) Uani 1 1 d . . .
H32 H 0.3674 0.5576 0.1364 0.033 Uiso 1 1 calc R . .
C33 C 0.1746(3) 0.5983(2) 0.11953(18) 0.0342(6) Uani 1 1 d . . .
H33 H 0.1525 0.6758 0.1072 0.041 Uiso 1 1 calc R . .
C34 C 0.0795(3) 0.5564(2) 0.11956(18) 0.0374(6) Uani 1 1 d . . .
H34 H -0.0084 0.6053 0.1090 0.045 Uiso 1 1 calc R . .
C35 C 0.1127(3) 0.4425(2) 0.13514(17) 0.0342(6) Uani 1 1 d . . .
H35 H 0.0485 0.4131 0.1331 0.041 Uiso 1 1 calc R . .
C36 C 0.2400(2) 0.3717(2) 0.15364(16) 0.0265(5) Uani 1 1 d . . .
H36 H 0.2623 0.2939 0.1643 0.032 Uiso 1 1 calc R . .
O9 O 0.2107(3) 0.2722(3) -0.0538(2) 0.0858(10) Uani 1 1 d . . .
C40 C 0.2113(3) 0.1917(3) -0.0065(2) 0.0442(7) Uani 1 1 d . . .
C41 C 0.0837(4) 0.1869(3) 0.0430(3) 0.0668(11) Uani 1 1 d . . .
H41A H 0.0161 0.2630 0.0557 0.100 Uiso 1 1 calc R . .
H41B H 0.1000 0.1439 0.1004 0.100 Uiso 1 1 calc R . .
H41C H 0.0510 0.1506 0.0055 0.100 Uiso 1 1 calc R . .
C42 C 0.3397(4) 0.0987(3) 0.0084(4) 0.0785(14) Uani 1 1 d . . .
H42A H 0.4139 0.1212 -0.0148 0.118 Uiso 1 1 calc R . .
H42B H 0.3524 0.0332 -0.0238 0.118 Uiso 1 1 calc R . .
H42C H 0.3378 0.0799 0.0736 0.118 Uiso 1 1 calc R . .
O10 O 0.8029(2) 0.0654(2) 0.45653(17) 0.0576(6) Uani 1 1 d . . .
O11 O 0.0355(3) -0.0565(2) 0.32225(18) 0.0599(6) Uani 1 1 d . . .
H111 H 0.0620 -0.0534 0.3918 0.050 Uiso 1 1 d . . .
H112 H 0.1044 -0.0205 0.3184 0.050 Uiso 1 1 d . . .
H113 H 0.6792 0.1824 0.4004 0.050 Uiso 1 1 d . . .
H114 H 0.4785 0.0392 0.4147 0.050 Uiso 1 1 d . . .
H115 H 0.6929 0.2353 0.3208 0.050 Uiso 1 1 d . . .
H116 H 0.6221 0.0085 0.3820 0.050 Uiso 1 1 d . . .
H117 H -0.0010 0.9655 0.2622 0.050 Uiso 1 1 d . . .
H118 H 0.7830 0.0211 0.5070 0.050 Uiso 1 1 d . . .
H119 H 0.9031 0.0173 0.4296 0.050 Uiso 1 1 d . . .
H120 H 0.7364 0.1051 0.4996 0.050 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 0.01627(10) 0.01705(10) 0.01874(10) 0.00102(6) -0.00340(6) -0.00826(7)
S1 0.0225(3) 0.0223(3) 0.0298(3) 0.0007(2) -0.0063(2) -0.0130(2)
S2 0.0173(3) 0.0256(3) 0.0265(3) -0.0015(2) -0.0023(2) -0.0069(2)
P1 0.0174(3) 0.0214(3) 0.0187(3) -0.0008(2) -0.00229(19) -0.0093(2)
P2 0.0178(3) 0.0185(2) 0.0181(3) 0.00151(19) -0.0031(2) -0.0088(2)
O1 0.0231(8) 0.0237(8) 0.0258(8) -0.0018(6) -0.0056(6) -0.0129(6)
O2 0.0310(10) 0.0306(9) 0.0459(11) -0.0070(8) -0.0083(8) -0.0175(8)
O3 0.0286(9) 0.0314(9) 0.0348(9) 0.0097(7) -0.0086(7) -0.0163(7)
O4 0.0186(8) 0.0186(7) 0.0296(8) -0.0027(6) -0.0010(6) -0.0052(6)
O5 0.0244(9) 0.0374(9) 0.0308(9) -0.0019(7) -0.0055(7) -0.0174(7)
O6 0.0229(9) 0.0346(10) 0.0379(10) -0.0037(8) -0.0013(7) -0.0018(7)
O7 0.0249(8) 0.0219(8) 0.0267(8) 0.0063(6) -0.0067(6) -0.0114(6)
O8 0.0229(8) 0.0252(8) 0.0251(8) 0.0017(6) -0.0079(6) -0.0122(6)
C1 0.0206(11) 0.0276(11) 0.0212(10) 0.0001(8) -0.0018(8) -0.0124(9)
C2 0.0208(11) 0.0266(11) 0.0266(11) 0.0019(9) -0.0037(9) -0.0134(9)
C3 0.0269(13) 0.0337(13) 0.0338(13) -0.0002(10) -0.0078(10) -0.0179(10)
C4 0.0211(12) 0.0422(14) 0.0416(14) 0.0000(11) -0.0074(10) -0.0168(11)
C5 0.0186(12) 0.0351(13) 0.0370(14) -0.0023(11) -0.0017(10) -0.0084(10)
C6 0.0220(12) 0.0322(12) 0.0275(12) -0.0062(9) 0.0013(9) -0.0119(10)
C7 0.0195(11) 0.0251(11) 0.0224(11) -0.0028(8) 0.0018(8) -0.0106(9)
C8 0.0271(12) 0.0296(12) 0.0249(11) -0.0026(9) -0.0027(9) -0.0146(10)
C9 0.0365(14) 0.0371(14) 0.0340(13) -0.0101(11) 0.0002(10) -0.0218(11)
C10 0.0380(15) 0.0246(12) 0.0513(17) -0.0074(11) 0.0009(12) -0.0146(11)
C11 0.0327(14) 0.0261(12) 0.0445(15) 0.0025(11) -0.0043(11) -0.0093(10)
C12 0.0251(12) 0.0275(12) 0.0276(12) -0.0001(9) -0.0025(9) -0.0105(9)
C13 0.0307(13) 0.0230(11) 0.0209(11) -0.0011(8) -0.0030(9) -0.0124(9)
C14 0.0372(14) 0.0242(11) 0.0279(12) -0.0009(9) -0.0074(10) -0.0128(10)
C15 0.0554(18) 0.0252(12) 0.0302(13) -0.0007(10) -0.0174(12) -0.0130(12)
C16 0.072(2) 0.0364(15) 0.0215(12) 0.0025(10) -0.0038(12) -0.0257(14)
C17 0.0563(19) 0.0579(19) 0.0274(14) 0.0029(12) 0.0042(12) -0.0335(16)
C18 0.0373(15) 0.0432(15) 0.0278(13) 0.0015(11) -0.0006(10) -0.0215(12)
C19 0.0224(11) 0.0225(10) 0.0224(11) -0.0006(8) -0.0028(8) -0.0132(9)
C20 0.0227(11) 0.0258(11) 0.0264(11) -0.0023(9) -0.0024(9) -0.0132(9)
C21 0.0259(13) 0.0331(13) 0.0335(13) -0.0078(10) 0.0002(10) -0.0106(10)
C22 0.0394(15) 0.0406(14) 0.0254(12) -0.0090(11) 0.0034(10) -0.0169(12)
C23 0.0408(15) 0.0395(14) 0.0220(12) -0.0007(10) -0.0060(10) -0.0200(12)
C24 0.0263(12) 0.0291(12) 0.0244(11) 0.0003(9) -0.0052(9) -0.0123(10)
C25 0.0180(11) 0.0207(10) 0.0227(11) 0.0033(8) -0.0047(8) -0.0093(8)
C26 0.0219(11) 0.0256(11) 0.0237(11) 0.0007(9) -0.0035(8) -0.0116(9)
C27 0.0296(13) 0.0287(12) 0.0278(12) -0.0013(9) -0.0077(9) -0.0144(10)
C28 0.0330(14) 0.0298(12) 0.0348(13) 0.0047(10) -0.0100(10) -0.0208(10)
C29 0.0313(13) 0.0354(13) 0.0285(12) 0.0050(10) -0.0014(10) -0.0210(11)
C30 0.0296(13) 0.0283(12) 0.0239(11) -0.0009(9) -0.0012(9) -0.0155(10)
C31 0.0211(11) 0.0251(11) 0.0170(10) 0.0008(8) -0.0017(8) -0.0089(9)
C32 0.0285(13) 0.0274(12) 0.0251(12) 0.0051(9) -0.0057(9) -0.0106(10)
C33 0.0333(14) 0.0294(13) 0.0316(13) 0.0069(10) -0.0062(10) -0.0064(10)
C34 0.0251(13) 0.0426(15) 0.0346(14) 0.0089(11) -0.0075(10) -0.0056(11)
C35 0.0249(13) 0.0479(16) 0.0314(13) 0.0065(11) -0.0079(10) -0.0171(11)
C36 0.0258(12) 0.0293(12) 0.0236(11) 0.0040(9) -0.0039(9) -0.0118(10)
O9 0.0606(17) 0.087(2) 0.098(2) 0.0525(18) -0.0166(16) -0.0303(15)
C40 0.0502(18) 0.0426(16) 0.0450(17) 0.0056(13) -0.0134(13) -0.0234(14)
C41 0.061(2) 0.051(2) 0.085(3) 0.0050(19) 0.004(2) -0.0283(18)
C42 0.055(2) 0.054(2) 0.131(4) 0.021(2) -0.023(2) -0.0293(19)
O10 0.0398(12) 0.0618(15) 0.0659(15) 0.0299(12) -0.0146(11) -0.0206(11)
O11 0.0556(15) 0.0577(14) 0.0726(17) 0.0170(12) -0.0232(12) -0.0281(12)

_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 O1 2.1260(15) . ?
Ru1 O8 2.1319(15) . ?
Ru1 O4 2.1756(15) . ?
Ru1 O7 2.1938(15) . ?
Ru1 P1 2.2718(6) . ?
Ru1 P2 2.2807(5) . ?
S1 O2 1.4422(17) . ?
S1 O3 1.4632(18) . ?
S1 O1 1.4946(16) . ?
S1 C2 1.776(2) . ?
S2 O6 1.4456(18) . ?
S2 O5 1.4538(17) . ?
S2 O4 1.4833(16) . ?
S2 C20 1.784(2) . ?
P1 C13 1.843(2) . ?
P1 C1 1.847(2) . ?
P1 C7 1.848(2) . ?
P2 C31 1.830(2) . ?
P2 C25 1.842(2) . ?
P2 C19 1.852(2) . ?
O7 H114 0.9062 . ?
O7 H116 0.8886 . ?
O8 H113 0.8564 . ?
O8 H115 0.8710 . ?
C1 C6 1.405(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.396(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.401(3) . ?
C13 C14 1.402(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.400(3) . ?
C19 C20 1.410(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 C30 1.397(3) . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(3) . ?
C31 C32 1.399(3) . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O9 C40 1.208(4) . ?
C40 C42 1.477(5) . ?
C40 C41 1.492(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O10 H118 0.9532 . ?
O10 H119 1.0470 . ?
O10 H120 0.8963 . ?
O11 H111 1.1464 . ?
O11 H112 1.0471 . ?

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
O1 Ru1 O8 168.87(6) . . ?
O1 Ru1 O4 86.08(6) . . ?
O8 Ru1 O4 85.07(6) . . ?
O1 Ru1 O7 87.38(6) . . ?
O8 Ru1 O7 84.22(6) . . ?
O4 Ru1 O7 78.22(6) . . ?
O1 Ru1 P1 92.37(5) . . ?
O8 Ru1 P1 95.33(5) . . ?
O4 Ru1 P1 171.05(4) . . ?
O7 Ru1 P1 92.91(5) . . ?
O1 Ru1 P2 93.28(4) . . ?
O8 Ru1 P2 93.50(4) . . ?
O4 Ru1 P2 90.32(4) . . ?
O7 Ru1 P2 168.46(5) . . ?
P1 Ru1 P2 98.57(2) . . ?
O2 S1 O3 114.27(11) . . ?
O2 S1 O1 110.38(10) . . ?
O3 S1 O1 112.13(9) . . ?
O2 S1 C2 107.52(11) . . ?
O3 S1 C2 105.64(11) . . ?
O1 S1 C2 106.37(10) . . ?
O6 S2 O5 114.25(11) . . ?
O6 S2 O4 111.18(10) . . ?
O5 S2 O4 111.72(10) . . ?
O6 S2 C20 107.58(11) . . ?
O5 S2 C20 107.01(10) . . ?
O4 S2 C20 104.44(10) . . ?
C13 P1 C1 102.71(10) . . ?
C13 P1 C7 101.52(10) . . ?
C1 P1 C7 103.84(10) . . ?
C13 P1 Ru1 113.29(8) . . ?
C1 P1 Ru1 115.07(7) . . ?
C7 P1 Ru1 118.38(7) . . ?
C31 P2 C25 102.34(10) . . ?
C31 P2 C19 102.00(10) . . ?
C25 P2 C19 101.15(10) . . ?
C31 P2 Ru1 120.19(7) . . ?
C25 P2 Ru1 117.39(7) . . ?
C19 P2 Ru1 111.14(7) . . ?
S1 O1 Ru1 122.11(9) . . ?
S2 O4 Ru1 123.78(9) . . ?
Ru1 O7 H114 101.0 . . ?
Ru1 O7 H116 99.5 . . ?
H114 O7 H116 109.6 . . ?
Ru1 O8 H113 106.3 . . ?
Ru1 O8 H115 97.1 . . ?
H113 O8 H115 100.7 . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 P1 120.83(17) . . ?
C2 C1 P1 122.32(17) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 S1 117.22(18) . . ?
C1 C2 S1 121.84(17) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C12 C7 C8 118.1(2) . . ?
C12 C7 P1 122.53(18) . . ?
C8 C7 P1 119.06(18) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 118.6(2) . . ?
C18 C13 P1 122.05(19) . . ?
C14 C13 P1 119.38(18) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C24 C19 C20 117.2(2) . . ?
C24 C19 P2 120.25(18) . . ?
C20 C19 P2 122.31(17) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 S2 117.76(19) . . ?
C19 C20 S2 121.14(17) . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 P2 118.47(16) . . ?
C30 C25 P2 122.51(17) . . ?
C25 C26 C27 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P2 118.47(17) . . ?
C32 C31 P2 122.64(18) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
O9 C40 C42 120.4(3) . . ?
O9 C40 C41 121.1(3) . . ?
C42 C40 C41 118.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H118 O10 H119 104.1 . . ?
H118 O10 H120 66.1 . . ?
H119 O10 H120 154.5 . . ?
H111 O11 H112 67.4 . . ?

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
O1 Ru1 P1 C13 102.74(9) . . . . ?
O8 Ru1 P1 C13 -69.22(9) . . . . ?
O4 Ru1 P1 C13 22.9(3) . . . . ?
O7 Ru1 P1 C13 15.24(9) . . . . ?
P2 Ru1 P1 C13 -163.58(8) . . . . ?
O1 Ru1 P1 C1 -15.03(9) . . . . ?
O8 Ru1 P1 C1 173.01(9) . . . . ?
O4 Ru1 P1 C1 -94.8(3) . . . . ?
O7 Ru1 P1 C1 -102.53(9) . . . . ?
P2 Ru1 P1 C1 78.65(8) . . . . ?
O1 Ru1 P1 C7 -138.60(10) . . . . ?
O8 Ru1 P1 C7 49.44(10) . . . . ?
O4 Ru1 P1 C7 141.6(3) . . . . ?
O7 Ru1 P1 C7 133.90(10) . . . . ?
P2 Ru1 P1 C7 -44.92(9) . . . . ?
O1 Ru1 P2 C31 57.43(10) . . . . ?
O8 Ru1 P2 C31 -131.40(9) . . . . ?
O4 Ru1 P2 C31 143.52(9) . . . . ?
O7 Ru1 P2 C31 150.4(2) . . . . ?
P1 Ru1 P2 C31 -35.47(9) . . . . ?
O1 Ru1 P2 C25 -177.14(9) . . . . ?
O8 Ru1 P2 C25 -5.97(9) . . . . ?
O4 Ru1 P2 C25 -91.05(9) . . . . ?
O7 Ru1 P2 C25 -84.1(2) . . . . ?
P1 Ru1 P2 C25 89.97(8) . . . . ?
O1 Ru1 P2 C19 -61.43(9) . . . . ?
O8 Ru1 P2 C19 109.73(9) . . . . ?
O4 Ru1 P2 C19 24.65(9) . . . . ?
O7 Ru1 P2 C19 31.6(2) . . . . ?
P1 Ru1 P2 C19 -154.33(8) . . . . ?
O2 S1 O1 Ru1 -171.14(10) . . . . ?
O3 S1 O1 Ru1 -42.49(14) . . . . ?
C2 S1 O1 Ru1 72.52(13) . . . . ?
O8 Ru1 O1 S1 98.0(3) . . . . ?
O4 Ru1 O1 S1 135.37(11) . . . . ?
O7 Ru1 O1 S1 57.00(11) . . . . ?
P1 Ru1 O1 S1 -35.81(10) . . . . ?
P2 Ru1 O1 S1 -134.54(10) . . . . ?
O6 S2 O4 Ru1 171.37(11) . . . . ?
O5 S2 O4 Ru1 42.43(14) . . . . ?
C20 S2 O4 Ru1 -72.89(13) . . . . ?
O1 Ru1 O4 S2 126.73(12) . . . . ?
O8 Ru1 O4 S2 -60.02(12) . . . . ?
O7 Ru1 O4 S2 -145.13(12) . . . . ?
P1 Ru1 O4 S2 -153.0(2) . . . . ?
P2 Ru1 O4 S2 33.46(11) . . . . ?
C13 P1 C1 C6 87.6(2) . . . . ?
C7 P1 C1 C6 -17.8(2) . . . . ?
Ru1 P1 C1 C6 -148.80(16) . . . . ?
C13 P1 C1 C2 -94.8(2) . . . . ?
C7 P1 C1 C2 159.78(18) . . . . ?
Ru1 P1 C1 C2 28.8(2) . . . . ?
C6 C1 C2 C3 2.7(3) . . . . ?
P1 C1 C2 C3 -175.00(18) . . . . ?
C6 C1 C2 S1 -176.28(17) . . . . ?
P1 C1 C2 S1 6.0(3) . . . . ?
O2 S1 C2 C3 5.1(2) . . . . ?
O3 S1 C2 C3 -117.31(19) . . . . ?
O1 S1 C2 C3 123.35(19) . . . . ?
O2 S1 C2 C1 -175.89(18) . . . . ?
O3 S1 C2 C1 61.7(2) . . . . ?
O1 S1 C2 C1 -57.6(2) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
S1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 -2.9(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 3.6(4) . . . . ?
C2 C1 C6 C5 -5.1(3) . . . . ?
P1 C1 C6 C5 172.60(19) . . . . ?
C13 P1 C7 C12 -146.45(19) . . . . ?
C1 P1 C7 C12 -40.1(2) . . . . ?
Ru1 P1 C7 C12 88.89(19) . . . . ?
C13 P1 C7 C8 39.7(2) . . . . ?
C1 P1 C7 C8 146.02(18) . . . . ?
Ru1 P1 C7 C8 -84.99(18) . . . . ?
C12 C7 C8 C9 1.1(3) . . . . ?
P1 C7 C8 C9 175.29(18) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
P1 C7 C12 C11 -174.79(19) . . . . ?
C1 P1 C13 C18 -11.1(2) . . . . ?
C7 P1 C13 C18 96.1(2) . . . . ?
Ru1 P1 C13 C18 -135.89(19) . . . . ?
C1 P1 C13 C14 170.37(19) . . . . ?
C7 P1 C13 C14 -82.4(2) . . . . ?
Ru1 P1 C13 C14 45.6(2) . . . . ?
C18 C13 C14 C15 -1.6(4) . . . . ?
P1 C13 C14 C15 176.98(18) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
P1 C13 C18 C17 -177.9(2) . . . . ?
C31 P2 C19 C24 9.1(2) . . . . ?
C25 P2 C19 C24 -96.24(19) . . . . ?
Ru1 P2 C19 C24 138.39(17) . . . . ?
C31 P2 C19 C20 -176.69(18) . . . . ?
C25 P2 C19 C20 77.97(19) . . . . ?
Ru1 P2 C19 C20 -47.39(19) . . . . ?
C24 C19 C20 C21 3.3(3) . . . . ?
P2 C19 C20 C21 -171.05(18) . . . . ?
C24 C19 C20 S2 -176.06(17) . . . . ?
P2 C19 C20 S2 9.6(3) . . . . ?
O6 S2 C20 C21 -10.2(2) . . . . ?
O5 S2 C20 C21 113.0(2) . . . . ?
O4 S2 C20 C21 -128.43(19) . . . . ?
O6 S2 C20 C19 169.20(18) . . . . ?
O5 S2 C20 C19 -67.6(2) . . . . ?
O4 S2 C20 C19 51.0(2) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
S2 C20 C21 C22 176.6(2) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 2.9(4) . . . . ?
C22 C23 C24 C19 -2.3(4) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P2 C19 C24 C23 173.69(19) . . . . ?
C31 P2 C25 C26 82.53(19) . . . . ?
C19 P2 C25 C26 -172.40(18) . . . . ?
Ru1 P2 C25 C26 -51.34(19) . . . . ?
C31 P2 C25 C30 -93.7(2) . . . . ?
C19 P2 C25 C30 11.4(2) . . . . ?
Ru1 P2 C25 C30 132.48(18) . . . . ?
C30 C25 C26 C27 1.7(3) . . . . ?
P2 C25 C26 C27 -174.61(18) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C26 C25 C30 C29 -1.0(4) . . . . ?
P2 C25 C30 C29 175.19(19) . . . . ?
C25 P2 C31 C36 -176.82(18) . . . . ?
C19 P2 C31 C36 78.77(19) . . . . ?
Ru1 P2 C31 C36 -44.6(2) . . . . ?
C25 P2 C31 C32 0.8(2) . . . . ?
C19 P2 C31 C32 -103.6(2) . . . . ?
Ru1 P2 C31 C32 133.06(17) . . . . ?
C36 C31 C32 C33 2.8(3) . . . . ?
P2 C31 C32 C33 -174.85(19) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 -1.7(4) . . . . ?
C33 C34 C35 C36 2.2(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -2.4(3) . . . . ?
P2 C31 C36 C35 175.36(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        72.20
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.128