# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
A.Romerosa
R.Girotti
S.Maas
M.Serrano-Ruiz
R.Perutz
_publ_contact_author_name        'Antonio Romerosa'
_publ_contact_author_email       romerosa@ual.es

data_la43_4s
_database_code_depnum_ccdc_archive 'CCDC 784842'
#TrackingRef 'la43_4s-f.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H60 Cl2 F12 N12 O14 P4 Ru S4'
_chemical_formula_weight         1489.01

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.4700(15)
_cell_length_b                   13.7410(19)
_cell_length_c                   16.466(2)
_cell_angle_alpha                95.730(3)
_cell_angle_beta                 104.781(3)
_cell_angle_gamma                92.138(2)
_cell_volume                     2708.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7711
_cell_measurement_theta_min      1.988
_cell_measurement_theta_max      46.48

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            12687
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         23.24
_reflns_number_total             7711
_reflns_number_gt                5294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0594P)^2^+2.3485P] 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     SHELXL
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7711
_refine_ls_number_parameters     735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004

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 0.51514(5) 0.26402(5) 0.72563(4) 0.0182(2) Uani 1 1 d . . .
Cl1 Cl 0.55209(17) 0.44195(15) 0.73750(13) 0.0268(5) Uani 1 1 d . . .
Cl2 Cl 0.59936(17) 0.25815(15) 0.60440(13) 0.0277(5) Uani 1 1 d . . .
P1 P 0.35754(18) 0.28215(16) 0.61279(14) 0.0251(6) Uani 1 1 d . . .
P2 P 0.43589(17) 0.28783(15) 0.83497(14) 0.0208(5) Uani 1 1 d . . .
P3 P 0.49597(18) 0.09721(15) 0.70662(13) 0.0204(5) Uani 1 1 d . . .
P4 P 0.69884(17) 0.28176(16) 0.81532(14) 0.0219(5) Uani 1 1 d . . .
S1T S 0.2543(2) 0.59006(19) 0.74286(17) 0.0432(7) Uani 1 1 d . . .
S2T S 0.27317(19) 0.94876(17) 0.93529(15) 0.0323(6) Uani 1 1 d . . .
S3T S 0.77130(19) 0.65641(16) 0.81161(14) 0.0287(6) Uani 1 1 d . . .
S4T S 0.8653(2) 0.08594(18) 0.61553(16) 0.0375(6) Uani 1 1 d . . .
C1 C 0.3777(7) 0.3971(6) 0.5666(5) 0.032(2) Uani 1 1 d . . .
H1A H 0.3792 0.4526 0.6083 0.039 Uiso 1 1 calc R . .
H1B H 0.4489 0.3982 0.5530 0.039 Uiso 1 1 calc R . .
C2 C 0.2118(7) 0.2955(6) 0.6152(5) 0.032(2) Uani 1 1 d . . .
H2A H 0.1824 0.2354 0.6302 0.039 Uiso 1 1 calc R . .
H2B H 0.2090 0.3480 0.6585 0.039 Uiso 1 1 calc R . .
C3 C 0.3308(7) 0.1965(6) 0.5142(5) 0.033(2) Uani 1 1 d . . .
H3A H 0.3995 0.1899 0.4974 0.039 Uiso 1 1 calc R . .
H3B H 0.3062 0.1324 0.5250 0.039 Uiso 1 1 calc R . .
C4 C 0.1742(7) 0.4098(7) 0.5100(6) 0.037(2) Uani 1 1 d . . .
H4A H 0.1801 0.4595 0.5574 0.045 Uiso 1 1 calc R . .
H4B H 0.1180 0.4280 0.4623 0.045 Uiso 1 1 calc R . .
C5 C 0.1386(8) 0.2377(7) 0.4648(6) 0.042(3) Uani 1 1 d . . .
H5A H 0.0832 0.2486 0.4139 0.050 Uiso 1 1 calc R . .
H5B H 0.1171 0.1763 0.4825 0.050 Uiso 1 1 calc R . .
C6 C 0.2828(8) 0.3209(7) 0.4214(5) 0.038(2) Uani 1 1 d . . .
H6A H 0.2323 0.3331 0.3685 0.046 Uiso 1 1 calc R . .
H6B H 0.3562 0.3154 0.4121 0.046 Uiso 1 1 calc R . .
C7 C 0.3125(8) 0.5001(6) 0.4528(6) 0.045(3) Uani 1 1 d . . .
H7A H 0.3806 0.4951 0.4362 0.068 Uiso 1 1 calc R . .
H7B H 0.3201 0.5546 0.4955 0.068 Uiso 1 1 calc R . .
H7C H 0.2532 0.5097 0.4046 0.068 Uiso 1 1 calc R . .
C8 C 0.4825(6) 0.2219(6) 0.9297(5) 0.0220(19) Uani 1 1 d . . .
H8A H 0.4663 0.1520 0.9133 0.026 Uiso 1 1 calc R . .
H8B H 0.5623 0.2334 0.9518 0.026 Uiso 1 1 calc R . .
C9 C 0.2844(6) 0.2652(6) 0.8217(5) 0.025(2) Uani 1 1 d . . .
H9A H 0.2442 0.3028 0.7782 0.030 Uiso 1 1 calc R . .
H9B H 0.2635 0.1963 0.8028 0.030 Uiso 1 1 calc R . .
C10 C 0.4495(6) 0.4139(6) 0.8898(5) 0.0201(19) Uani 1 1 d . . .
H10A H 0.5277 0.4348 0.9109 0.024 Uiso 1 1 calc R . .
H10B H 0.4155 0.4579 0.8495 0.024 Uiso 1 1 calc R . .
C11 C 0.2774(7) 0.3965(6) 0.9316(5) 0.026(2) Uani 1 1 d . . .
H11A H 0.2453 0.4354 0.8865 0.031 Uiso 1 1 calc R . .
H11B H 0.2436 0.4128 0.9777 0.031 Uiso 1 1 calc R . .
C12 C 0.4485(7) 0.3640(6) 1.0261(5) 0.023(2) Uani 1 1 d . . .
H12A H 0.4209 0.3807 1.0754 0.028 Uiso 1 1 calc R . .
H12B H 0.5280 0.3800 1.0422 0.028 Uiso 1 1 calc R . .
C13 C 0.3006(6) 0.2343(6) 0.9669(5) 0.024(2) Uani 1 1 d . . .
H13A H 0.2839 0.1654 0.9462 0.029 Uiso 1 1 calc R . .
H13B H 0.2674 0.2483 1.0137 0.029 Uiso 1 1 calc R . .
C14 C 0.4681(7) 0.2005(6) 1.0748(5) 0.031(2) Uani 1 1 d . . .
H14A H 0.5476 0.2100 1.0937 0.046 Uiso 1 1 calc R . .
H14B H 0.4472 0.1318 1.0600 0.046 Uiso 1 1 calc R . .
H14C H 0.4362 0.2254 1.1193 0.046 Uiso 1 1 calc R . .
C15 C 0.5665(7) 0.0187(6) 0.7865(5) 0.030(2) Uani 1 1 d . . .
H15A H 0.6459 0.0353 0.8012 0.035 Uiso 1 1 calc R . .
H15B H 0.5411 0.0323 0.8372 0.035 Uiso 1 1 calc R . .
C16 C 0.5393(7) 0.0359(6) 0.6160(5) 0.024(2) Uani 1 1 d . . .
H16A H 0.4976 0.0594 0.5644 0.029 Uiso 1 1 calc R . .
H16B H 0.6175 0.0532 0.6228 0.029 Uiso 1 1 calc R . .
C17 C 0.3565(6) 0.0319(5) 0.6845(5) 0.021(2) Uani 1 1 d . . .
H17A H 0.3263 0.0465 0.7328 0.025 Uiso 1 1 calc R . .
H17B H 0.3074 0.0565 0.6363 0.025 Uiso 1 1 calc R . .
C18 C 0.5854(7) -0.1115(6) 0.6823(5) 0.030(2) Uani 1 1 d . . .
H18A H 0.6625 -0.0877 0.6934 0.036 Uiso 1 1 calc R . .
H18B H 0.5819 -0.1824 0.6710 0.036 Uiso 1 1 calc R . .
C19 C 0.4079(7) -0.1048(6) 0.5909(5) 0.025(2) Uani 1 1 d . . .
H19A H 0.4006 -0.1754 0.5763 0.030 Uiso 1 1 calc R . .
H19B H 0.3660 -0.0755 0.5423 0.030 Uiso 1 1 calc R . .
C20 C 0.4318(7) -0.1205(6) 0.7424(5) 0.031(2) Uani 1 1 d . . .
H20A H 0.4059 -0.1019 0.7922 0.038 Uiso 1 1 calc R . .
H20B H 0.4262 -0.1915 0.7322 0.038 Uiso 1 1 calc R . .
C21 C 0.2423(7) -0.1254(6) 0.6479(6) 0.037(2) Uani 1 1 d . . .
H21A H 0.2124 -0.1098 0.6955 0.055 Uiso 1 1 calc R . .
H21B H 0.2443 -0.1952 0.6373 0.055 Uiso 1 1 calc R . .
H21C H 0.1963 -0.1010 0.5990 0.055 Uiso 1 1 calc R . .
C22 C 0.7854(7) 0.1842(6) 0.8632(6) 0.032(2) Uani 1 1 d . . .
H22A H 0.7516 0.1562 0.9033 0.038 Uiso 1 1 calc R . .
H22B H 0.7877 0.1324 0.8192 0.038 Uiso 1 1 calc R . .
C23 C 0.7360(6) 0.3764(6) 0.9085(5) 0.026(2) Uani 1 1 d . . .
H23A H 0.7081 0.4382 0.8914 0.031 Uiso 1 1 calc R . .
H23B H 0.7002 0.3574 0.9508 0.031 Uiso 1 1 calc R . .
C24 C 0.7960(7) 0.3300(6) 0.7596(5) 0.030(2) Uani 1 1 d . . .
H24A H 0.7957 0.2836 0.7111 0.036 Uiso 1 1 calc R . .
H24B H 0.7700 0.3907 0.7388 0.036 Uiso 1 1 calc R . .
C25 C 0.9036(7) 0.2989(6) 0.9766(5) 0.034(2) Uani 1 1 d . . .
H25A H 0.9803 0.3127 1.0089 0.041 Uiso 1 1 calc R . .
H25B H 0.8621 0.2751 1.0139 0.041 Uiso 1 1 calc R . .
C26 C 0.9164(7) 0.4250(6) 0.8892(6) 0.036(2) Uani 1 1 d . . .
H26A H 0.9931 0.4428 0.9199 0.043 Uiso 1 1 calc R . .
H26B H 0.8837 0.4836 0.8683 0.043 Uiso 1 1 calc R . .
C27 C 0.9586(7) 0.2549(6) 0.8496(6) 0.037(2) Uani 1 1 d . . .
H27A H 0.9527 0.2036 0.8034 0.044 Uiso 1 1 calc R . .
H27B H 1.0365 0.2671 0.8792 0.044 Uiso 1 1 calc R . .
C28 C 0.9858(7) 0.3861(7) 0.7627(6) 0.038(2) Uani 1 1 d . . .
H28A H 0.9832 0.3387 0.7152 0.057 Uiso 1 1 calc R . .
H28B H 1.0609 0.3971 0.7970 0.057 Uiso 1 1 calc R . .
H28C H 0.9597 0.4466 0.7430 0.057 Uiso 1 1 calc R . .
N1 N 0.2865(6) 0.4074(5) 0.4873(4) 0.036(2) Uani 1 1 d . . .
N2 N 0.1398(6) 0.3176(6) 0.5314(5) 0.037(2) Uani 1 1 d . . .
N3 N 0.2474(6) 0.2297(5) 0.4455(4) 0.0321(18) Uani 1 1 d . . .
N4 N 0.4265(5) 0.2540(5) 0.9990(4) 0.0207(16) Uani 1 1 d . . .
N5 N 0.2515(5) 0.2920(5) 0.9006(4) 0.0229(16) Uani 1 1 d . . .
N6 N 0.3971(5) 0.4219(5) 0.9611(4) 0.0224(16) Uani 1 1 d . . .
N7 N 0.3579(5) -0.0787(5) 0.6664(4) 0.0231(16) Uani 1 1 d . . .
N8 N 0.5461(6) -0.0852(5) 0.7575(4) 0.0289(18) Uani 1 1 d . . .
N9 N 0.5215(5) -0.0720(4) 0.6084(4) 0.0199(16) Uani 1 1 d . . .
N10 N 0.9139(5) 0.3489(5) 0.8137(4) 0.0291(18) Uani 1 1 d . . .
N11 N 0.8983(5) 0.2225(5) 0.9063(4) 0.0303(18) Uani 1 1 d . . .
N12 N 0.8576(6) 0.3902(5) 0.9462(4) 0.0317(18) Uani 1 1 d . . .
C1T C 0.1240(9) 0.6400(7) 0.7504(7) 0.044(3) Uani 1 1 d . . .
C2T C 0.1254(8) 0.9731(7) 0.9158(7) 0.039(2) Uani 1 1 d . . .
C3T C 0.8508(8) 0.7728(7) 0.8227(6) 0.033(2) Uani 1 1 d . . .
C4T C 1.0015(8) 0.0379(7) 0.6454(6) 0.038(2) Uani 1 1 d . . .
F1T F 0.1272(5) 0.7372(4) 0.7496(4) 0.0652(18) Uani 1 1 d . . .
F2T F 0.1022(6) 0.6210(5) 0.8220(4) 0.072(2) Uani 1 1 d . . .
F3T F 0.0406(5) 0.6005(5) 0.6857(4) 0.0662(18) Uani 1 1 d . . .
F4T F 0.0812(4) 0.9327(4) 0.9702(4) 0.0514(16) Uani 1 1 d . . .
F5T F 0.0720(5) 0.9378(4) 0.8391(4) 0.0634(18) Uani 1 1 d . . .
F6T F 0.1151(4) 1.0698(4) 0.9247(4) 0.0612(18) Uani 1 1 d . . .
F7T F 0.8172(5) 0.8404(4) 0.8711(4) 0.0588(17) Uani 1 1 d . . .
F8T F 0.8423(4) 0.8057(4) 0.7488(3) 0.0446(14) Uani 1 1 d . . .
F9T F 0.9572(4) 0.7628(4) 0.8565(4) 0.0554(16) Uani 1 1 d . . .
F10T F 0.9962(4) -0.0548(4) 0.6581(4) 0.0527(16) Uani 1 1 d . . .
F11T F 1.0561(4) 0.0463(4) 0.5861(3) 0.0570(17) Uani 1 1 d . . .
F12T F 1.0657(4) 0.0876(4) 0.7157(4) 0.0526(15) Uani 1 1 d . . .
O1T O 0.2295(5) 0.4872(4) 0.7415(4) 0.0429(17) Uani 1 1 d . . .
O2T O 0.2655(6) 0.6160(5) 0.6608(5) 0.062(2) Uani 1 1 d . . .
O3T O 0.3341(6) 0.6375(5) 0.8162(5) 0.082(3) Uani 1 1 d . . .
O4T O 0.2721(5) 0.8448(5) 0.9247(5) 0.055(2) Uani 1 1 d . . .
O5T O 0.3097(5) 1.0007(4) 0.8735(4) 0.0427(17) Uani 1 1 d . . .
O6T O 0.3206(5) 0.9916(5) 1.0202(4) 0.0499(18) Uani 1 1 d . . .
O7T O 0.6590(5) 0.6818(4) 0.7773(4) 0.0462(18) Uani 1 1 d . . .
O8T O 0.8151(5) 0.5918(4) 0.7551(3) 0.0304(15) Uani 1 1 d . . .
O9T O 0.7955(6) 0.6308(4) 0.8970(4) 0.0457(18) Uani 1 1 d . . .
O10T O 0.8102(5) 0.0255(5) 0.5398(4) 0.0413(17) Uani 1 1 d . . .
O11T O 0.8921(6) 0.1861(5) 0.6066(5) 0.063(2) Uani 1 1 d . . .
O12T O 0.8225(5) 0.0744(5) 0.6873(4) 0.0514(19) Uani 1 1 d . . .
O1W O 0.4776(5) 0.6468(4) 0.6323(4) 0.0470(18) Uani 1 1 d . . .
O2W O 0.9056(8) 0.3686(7) 0.5399(6) 0.105(3) Uani 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 0.0193(4) 0.0179(4) 0.0185(4) 0.0056(3) 0.0053(3) 0.0028(3)
Cl1 0.0302(13) 0.0222(12) 0.0291(13) 0.0060(9) 0.0086(10) 0.0003(9)
Cl2 0.0307(13) 0.0315(13) 0.0250(12) 0.0085(10) 0.0119(10) 0.0050(10)
P1 0.0258(13) 0.0234(13) 0.0262(13) 0.0008(10) 0.0071(11) 0.0047(10)
P2 0.0187(12) 0.0191(13) 0.0243(13) 0.0042(10) 0.0047(10) 0.0005(9)
P3 0.0249(13) 0.0190(13) 0.0188(12) 0.0056(10) 0.0069(10) 0.0036(10)
P4 0.0193(12) 0.0244(13) 0.0233(13) 0.0067(10) 0.0062(10) 0.0016(10)
S1T 0.0396(16) 0.0381(16) 0.0495(17) 0.0068(13) 0.0060(13) 0.0063(12)
S2T 0.0311(14) 0.0281(14) 0.0406(15) 0.0068(11) 0.0132(12) 0.0055(11)
S3T 0.0330(14) 0.0230(13) 0.0325(14) 0.0040(10) 0.0126(11) 0.0010(10)
S4T 0.0307(15) 0.0373(16) 0.0451(16) 0.0026(12) 0.0109(12) 0.0065(11)
C1 0.035(6) 0.026(5) 0.033(6) 0.008(4) 0.001(4) 0.002(4)
C2 0.038(6) 0.034(6) 0.027(5) 0.009(4) 0.010(4) 0.009(4)
C3 0.036(6) 0.042(6) 0.025(5) 0.011(4) 0.013(4) 0.017(5)
C4 0.035(6) 0.037(6) 0.041(6) 0.011(5) 0.008(5) 0.010(5)
C5 0.039(6) 0.052(7) 0.031(6) 0.014(5) 0.003(5) -0.007(5)
C6 0.047(6) 0.044(6) 0.021(5) 0.006(5) 0.004(5) 0.005(5)
C7 0.074(8) 0.024(6) 0.038(6) 0.019(5) 0.009(6) 0.004(5)
C8 0.022(5) 0.018(5) 0.025(5) 0.001(4) 0.005(4) 0.005(4)
C9 0.020(5) 0.028(5) 0.028(5) 0.011(4) 0.008(4) 0.005(4)
C10 0.017(5) 0.023(5) 0.021(5) 0.001(4) 0.007(4) -0.003(4)
C11 0.028(5) 0.026(5) 0.024(5) 0.006(4) 0.005(4) 0.003(4)
C12 0.031(5) 0.023(5) 0.016(5) 0.001(4) 0.008(4) -0.002(4)
C13 0.019(5) 0.030(5) 0.025(5) 0.004(4) 0.007(4) 0.000(4)
C14 0.037(6) 0.029(5) 0.026(5) 0.015(4) 0.002(4) 0.004(4)
C15 0.023(5) 0.037(6) 0.022(5) 0.005(4) -0.005(4) -0.001(4)
C16 0.025(5) 0.025(5) 0.028(5) 0.008(4) 0.014(4) 0.006(4)
C17 0.020(5) 0.022(5) 0.029(5) 0.008(4) 0.017(4) 0.004(4)
C18 0.027(5) 0.022(5) 0.038(6) -0.004(4) 0.006(4) 0.008(4)
C19 0.038(6) 0.012(5) 0.023(5) -0.002(4) 0.006(4) 0.002(4)
C20 0.046(6) 0.030(5) 0.022(5) 0.008(4) 0.013(5) 0.009(5)
C21 0.025(5) 0.032(6) 0.056(7) 0.013(5) 0.014(5) -0.006(4)
C22 0.027(5) 0.035(6) 0.039(6) 0.018(5) 0.012(5) 0.003(4)
C23 0.023(5) 0.032(5) 0.024(5) 0.005(4) 0.009(4) 0.004(4)
C24 0.025(5) 0.038(6) 0.031(5) 0.008(4) 0.012(4) 0.002(4)
C25 0.028(6) 0.042(6) 0.026(6) -0.001(5) -0.001(4) -0.001(4)
C26 0.022(5) 0.031(6) 0.048(6) 0.007(5) -0.003(5) -0.006(4)
C27 0.020(5) 0.031(6) 0.062(7) 0.016(5) 0.011(5) 0.012(4)
C28 0.023(5) 0.045(6) 0.054(7) 0.017(5) 0.019(5) -0.002(4)
N1 0.043(5) 0.035(5) 0.027(4) 0.011(4) 0.002(4) 0.013(4)
N2 0.035(5) 0.045(5) 0.028(5) 0.004(4) 0.003(4) 0.010(4)
N3 0.039(5) 0.031(5) 0.023(4) 0.003(3) 0.003(4) 0.000(4)
N4 0.024(4) 0.025(4) 0.015(4) 0.006(3) 0.007(3) -0.003(3)
N5 0.020(4) 0.029(4) 0.021(4) 0.006(3) 0.007(3) -0.003(3)
N6 0.021(4) 0.022(4) 0.026(4) 0.006(3) 0.008(3) 0.001(3)
N7 0.026(4) 0.019(4) 0.027(4) 0.007(3) 0.009(3) 0.002(3)
N8 0.044(5) 0.014(4) 0.026(4) 0.003(3) 0.005(4) 0.005(3)
N9 0.023(4) 0.018(4) 0.020(4) 0.002(3) 0.006(3) 0.005(3)
N10 0.019(4) 0.033(5) 0.036(5) 0.011(4) 0.007(4) 0.000(3)
N11 0.020(4) 0.039(5) 0.034(5) 0.015(4) 0.005(4) 0.001(3)
N12 0.025(4) 0.034(5) 0.035(5) 0.006(4) 0.004(4) 0.000(3)
C1T 0.059(8) 0.034(7) 0.046(7) 0.016(5) 0.020(6) 0.007(5)
C2T 0.037(6) 0.023(6) 0.056(7) 0.011(5) 0.008(6) -0.004(5)
C3T 0.036(6) 0.040(6) 0.021(5) -0.002(5) 0.004(5) 0.007(5)
C4T 0.033(6) 0.044(7) 0.037(6) -0.001(5) 0.015(5) 0.000(5)
F1T 0.068(4) 0.041(4) 0.101(5) 0.023(3) 0.041(4) 0.022(3)
F2T 0.100(5) 0.068(5) 0.066(5) 0.025(4) 0.043(4) 0.021(4)
F3T 0.036(4) 0.078(5) 0.078(5) 0.027(4) -0.005(3) -0.005(3)
F4T 0.041(3) 0.047(4) 0.077(4) 0.021(3) 0.030(3) 0.000(3)
F5T 0.053(4) 0.063(4) 0.057(4) 0.020(3) -0.018(3) -0.023(3)
F6T 0.038(4) 0.029(4) 0.120(6) 0.016(3) 0.023(4) 0.007(3)
F7T 0.085(5) 0.035(4) 0.060(4) -0.014(3) 0.032(4) -0.007(3)
F8T 0.058(4) 0.043(3) 0.032(3) 0.017(3) 0.007(3) -0.007(3)
F9T 0.040(4) 0.058(4) 0.063(4) 0.023(3) -0.002(3) -0.003(3)
F10T 0.050(4) 0.041(4) 0.059(4) 0.006(3) -0.003(3) 0.010(3)
F11T 0.041(4) 0.091(5) 0.047(4) 0.011(3) 0.023(3) 0.013(3)
F12T 0.037(3) 0.061(4) 0.053(4) -0.011(3) 0.005(3) 0.000(3)
O1T 0.058(5) 0.020(4) 0.046(4) -0.002(3) 0.007(3) -0.002(3)
O2T 0.069(5) 0.065(5) 0.072(6) 0.030(4) 0.043(4) 0.022(4)
O3T 0.056(5) 0.055(5) 0.103(7) -0.029(5) -0.024(5) 0.003(4)
O4T 0.052(5) 0.035(4) 0.088(6) 0.005(4) 0.034(4) 0.012(3)
O5T 0.052(4) 0.042(4) 0.044(4) 0.012(3) 0.027(4) 0.005(3)
O6T 0.046(4) 0.064(5) 0.035(4) 0.010(4) 0.001(3) -0.008(4)
O7T 0.035(4) 0.029(4) 0.080(5) 0.005(3) 0.023(4) 0.002(3)
O8T 0.044(4) 0.027(4) 0.025(3) 0.004(3) 0.016(3) 0.005(3)
O9T 0.078(5) 0.031(4) 0.039(4) 0.007(3) 0.033(4) 0.009(3)
O10T 0.041(4) 0.051(4) 0.030(4) 0.005(3) 0.004(3) 0.013(3)
O11T 0.057(5) 0.029(4) 0.099(6) 0.010(4) 0.014(4) 0.009(4)
O12T 0.036(4) 0.077(5) 0.045(4) 0.004(4) 0.018(4) 0.006(4)
O1W 0.051(4) 0.039(4) 0.054(5) 0.009(3) 0.018(4) -0.003(3)
O2W 0.106(8) 0.105(8) 0.124(9) 0.048(6) 0.047(7) 0.032(6)

_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 P2 2.267(2) . ?
Ru1 P3 2.277(2) . ?
Ru1 P1 2.375(2) . ?
Ru1 P4 2.377(2) . ?
Ru1 Cl1 2.450(2) . ?
Ru1 Cl2 2.478(2) . ?
P1 C2 1.844(8) . ?
P1 C1 1.855(8) . ?
P1 C3 1.856(9) . ?
P2 C10 1.853(8) . ?
P2 C9 1.857(8) . ?
P2 C8 1.858(8) . ?
P3 C16 1.850(8) . ?
P3 C15 1.852(8) . ?
P3 C17 1.859(8) . ?
P4 C24 1.838(8) . ?
P4 C23 1.858(8) . ?
P4 C22 1.862(8) . ?
S1T O1T 1.432(6) . ?
S1T O3T 1.433(7) . ?
S1T O2T 1.470(7) . ?
S1T C1T 1.815(10) . ?
S2T O4T 1.421(6) . ?
S2T O6T 1.428(7) . ?
S2T O5T 1.452(6) . ?
S2T C2T 1.838(10) . ?
S3T O7T 1.440(6) . ?
S3T O9T 1.442(6) . ?
S3T O8T 1.443(6) . ?
S3T C3T 1.819(10) . ?
S4T O10T 1.425(6) . ?
S4T O12T 1.435(6) . ?
S4T O11T 1.435(7) . ?
S4T C4T 1.812(9) . ?
C1 N1 1.520(10) . ?
C2 N2 1.508(10) . ?
C3 N3 1.451(10) . ?
C4 N2 1.428(11) . ?
C4 N1 1.540(11) . ?
C5 N2 1.469(11) . ?
C5 N3 1.476(11) . ?
C6 N3 1.439(10) . ?
C6 N1 1.518(11) . ?
C7 N1 1.502(10) . ?
C8 N4 1.520(9) . ?
C9 N5 1.476(9) . ?
C10 N6 1.478(9) . ?
C11 N6 1.464(10) . ?
C11 N5 1.470(10) . ?
C12 N6 1.431(9) . ?
C12 N4 1.527(10) . ?
C13 N5 1.437(9) . ?
C13 N4 1.528(9) . ?
C14 N4 1.500(9) . ?
C15 N8 1.451(10) . ?
C16 N9 1.479(9) . ?
C17 N7 1.521(9) . ?
C18 N9 1.442(10) . ?
C18 N8 1.462(10) . ?
C19 N9 1.419(9) . ?
C19 N7 1.545(10) . ?
C20 N8 1.440(10) . ?
C20 N7 1.529(10) . ?
C21 N7 1.500(10) . ?
C22 N11 1.457(10) . ?
C23 N12 1.482(10) . ?
C24 N10 1.509(10) . ?
C25 N11 1.470(10) . ?
C25 N12 1.478(10) . ?
C26 N12 1.436(10) . ?
C26 N10 1.535(11) . ?
C27 N11 1.432(10) . ?
C27 N10 1.538(10) . ?
C28 N10 1.485(10) . ?
C1T F2T 1.325(10) . ?
C1T F1T 1.336(10) . ?
C1T F3T 1.337(11) . ?
C2T F5T 1.303(11) . ?
C2T F4T 1.321(10) . ?
C2T F6T 1.337(10) . ?
C3T F7T 1.313(9) . ?
C3T F9T 1.319(10) . ?
C3T F8T 1.320(9) . ?
C4T F10T 1.314(10) . ?
C4T F12T 1.333(10) . ?
C4T F11T 1.336(10) . ?

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
P2 Ru1 P3 97.86(8) . . ?
P2 Ru1 P1 98.95(8) . . ?
P3 Ru1 P1 93.96(8) . . ?
P2 Ru1 P4 93.36(8) . . ?
P3 Ru1 P4 97.99(8) . . ?
P1 Ru1 P4 161.50(8) . . ?
P2 Ru1 Cl1 88.22(7) . . ?
P3 Ru1 Cl1 173.54(8) . . ?
P1 Ru1 Cl1 87.24(7) . . ?
P4 Ru1 Cl1 79.37(7) . . ?
P2 Ru1 Cl2 173.45(8) . . ?
P3 Ru1 Cl2 88.47(7) . . ?
P1 Ru1 Cl2 78.82(8) . . ?
P4 Ru1 Cl2 87.40(7) . . ?
Cl1 Ru1 Cl2 85.53(7) . . ?
C2 P1 C1 97.4(4) . . ?
C2 P1 C3 97.9(4) . . ?
C1 P1 C3 97.9(4) . . ?
C2 P1 Ru1 129.1(3) . . ?
C1 P1 Ru1 109.6(3) . . ?
C3 P1 Ru1 119.1(3) . . ?
C10 P2 C9 97.0(4) . . ?
C10 P2 C8 98.1(4) . . ?
C9 P2 C8 96.7(4) . . ?
C10 P2 Ru1 116.8(2) . . ?
C9 P2 Ru1 122.5(3) . . ?
C8 P2 Ru1 120.5(2) . . ?
C16 P3 C15 97.1(4) . . ?
C16 P3 C17 97.6(4) . . ?
C15 P3 C17 95.6(4) . . ?
C16 P3 Ru1 116.7(3) . . ?
C15 P3 Ru1 123.6(3) . . ?
C17 P3 Ru1 120.6(2) . . ?
C24 P4 C23 96.8(4) . . ?
C24 P4 C22 97.3(4) . . ?
C23 P4 C22 97.9(4) . . ?
C24 P4 Ru1 110.4(3) . . ?
C23 P4 Ru1 120.3(3) . . ?
C22 P4 Ru1 128.0(3) . . ?
O1T S1T O3T 116.7(4) . . ?
O1T S1T O2T 112.3(4) . . ?
O3T S1T O2T 116.2(5) . . ?
O1T S1T C1T 101.7(4) . . ?
O3T S1T C1T 104.0(5) . . ?
O2T S1T C1T 103.2(4) . . ?
O4T S2T O6T 113.8(4) . . ?
O4T S2T O5T 117.1(4) . . ?
O6T S2T O5T 112.9(4) . . ?
O4T S2T C2T 103.7(4) . . ?
O6T S2T C2T 103.9(5) . . ?
O5T S2T C2T 103.3(4) . . ?
O7T S3T O9T 115.2(4) . . ?
O7T S3T O8T 114.8(4) . . ?
O9T S3T O8T 114.0(3) . . ?
O7T S3T C3T 102.6(4) . . ?
O9T S3T C3T 103.2(4) . . ?
O8T S3T C3T 104.9(4) . . ?
O10T S4T O12T 115.5(4) . . ?
O10T S4T O11T 116.2(4) . . ?
O12T S4T O11T 113.6(5) . . ?
O10T S4T C4T 103.7(4) . . ?
O12T S4T C4T 103.0(4) . . ?
O11T S4T C4T 102.2(4) . . ?
N1 C1 P1 112.5(6) . . ?
N2 C2 P1 112.2(6) . . ?
N3 C3 P1 112.3(5) . . ?
N2 C4 N1 112.4(7) . . ?
N2 C5 N3 112.6(7) . . ?
N3 C6 N1 113.0(7) . . ?
N4 C8 P2 112.6(5) . . ?
N5 C9 P2 112.5(5) . . ?
N6 C10 P2 112.9(5) . . ?
N6 C11 N5 112.6(6) . . ?
N6 C12 N4 112.9(6) . . ?
N5 C13 N4 113.0(6) . . ?
N8 C15 P3 113.1(5) . . ?
N9 C16 P3 112.4(5) . . ?
N7 C17 P3 113.6(5) . . ?
N9 C18 N8 113.0(6) . . ?
N9 C19 N7 112.6(6) . . ?
N8 C20 N7 111.3(6) . . ?
N11 C22 P4 111.6(6) . . ?
N12 C23 P4 112.4(5) . . ?
N10 C24 P4 113.9(6) . . ?
N11 C25 N12 111.7(7) . . ?
N12 C26 N10 112.9(7) . . ?
N11 C27 N10 111.5(6) . . ?
C7 N1 C6 109.0(7) . . ?
C7 N1 C1 108.5(7) . . ?
C6 N1 C1 109.8(6) . . ?
C7 N1 C4 111.2(7) . . ?
C6 N1 C4 109.4(7) . . ?
C1 N1 C4 108.9(7) . . ?
C4 N2 C5 111.7(7) . . ?
C4 N2 C2 111.3(7) . . ?
C5 N2 C2 110.7(7) . . ?
C6 N3 C3 112.0(7) . . ?
C6 N3 C5 110.2(7) . . ?
C3 N3 C5 112.5(7) . . ?
C14 N4 C13 109.1(6) . . ?
C14 N4 C12 108.7(6) . . ?
C13 N4 C12 106.8(6) . . ?
C14 N4 C8 110.8(6) . . ?
C13 N4 C8 110.4(6) . . ?
C12 N4 C8 110.9(6) . . ?
C13 N5 C11 109.1(6) . . ?
C13 N5 C9 113.0(6) . . ?
C11 N5 C9 112.2(6) . . ?
C12 N6 C11 110.9(6) . . ?
C12 N6 C10 112.1(6) . . ?
C11 N6 C10 111.0(6) . . ?
C21 N7 C17 110.1(6) . . ?
C21 N7 C20 109.2(6) . . ?
C17 N7 C20 110.2(6) . . ?
C21 N7 C19 110.0(6) . . ?
C17 N7 C19 110.3(5) . . ?
C20 N7 C19 106.8(6) . . ?
C20 N8 C15 113.8(6) . . ?
C20 N8 C18 109.8(7) . . ?
C15 N8 C18 111.9(7) . . ?
C19 N9 C18 110.4(6) . . ?
C19 N9 C16 113.2(6) . . ?
C18 N9 C16 111.5(6) . . ?
C28 N10 C24 109.6(6) . . ?
C28 N10 C26 109.7(7) . . ?
C24 N10 C26 109.4(6) . . ?
C28 N10 C27 109.9(6) . . ?
C24 N10 C27 110.8(6) . . ?
C26 N10 C27 107.3(7) . . ?
C27 N11 C22 112.8(7) . . ?
C27 N11 C25 111.1(7) . . ?
C22 N11 C25 113.3(7) . . ?
C26 N12 C25 110.0(7) . . ?
C26 N12 C23 112.7(7) . . ?
C25 N12 C23 111.3(7) . . ?
F2T C1T F1T 107.5(8) . . ?
F2T C1T F3T 108.9(9) . . ?
F1T C1T F3T 107.9(8) . . ?
F2T C1T S1T 109.9(7) . . ?
F1T C1T S1T 112.0(7) . . ?
F3T C1T S1T 110.5(7) . . ?
F5T C2T F4T 109.4(8) . . ?
F5T C2T F6T 108.6(8) . . ?
F4T C2T F6T 109.0(8) . . ?
F5T C2T S2T 110.1(7) . . ?
F4T C2T S2T 110.2(6) . . ?
F6T C2T S2T 109.6(6) . . ?
F7T C3T F9T 108.1(7) . . ?
F7T C3T F8T 107.7(7) . . ?
F9T C3T F8T 107.3(7) . . ?
F7T C3T S3T 111.6(6) . . ?
F9T C3T S3T 110.3(6) . . ?
F8T C3T S3T 111.6(6) . . ?
F10T C4T F12T 107.6(8) . . ?
F10T C4T F11T 108.1(8) . . ?
F12T C4T F11T 105.5(7) . . ?
F10T C4T S4T 112.3(6) . . ?
F12T C4T S4T 111.8(7) . . ?
F11T C4T S4T 111.2(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.24
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.119

# Attachment 'ru3mptas-f.cif'

data_ru3mptas
_database_code_depnum_ccdc_archive 'CCDC 784843'
#TrackingRef 'ru3mptas-f.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H45 Cl2 F9 N9 O11 P3 Ru S3'
_chemical_formula_weight         1167.75

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.246(5)
_cell_length_b                   13.399(5)
_cell_length_c                   14.017(5)
_cell_angle_alpha                72.418(5)
_cell_angle_beta                 71.313(5)
_cell_angle_gamma                89.160(5)
_cell_volume                     2237.2(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7297
_cell_measurement_theta_min      3.200
_cell_measurement_theta_max      48.86

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            11677
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         24.43
_reflns_number_total             7297
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.1476P)^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         7297
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.1759
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.020

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 0.88240(4) 0.24886(4) 0.85891(4) 0.0183(2) Uani 1 1 d . . .
P1 P 0.72791(14) 0.21846(14) 0.82635(13) 0.0228(4) Uani 1 1 d . . .
P2 P 1.01644(14) 0.27232(14) 0.92905(13) 0.0207(4) Uani 1 1 d . . .
P3 P 0.98483(14) 0.26218(14) 0.69552(13) 0.0201(4) Uani 1 1 d . . .
S1T S 0.28773(14) 0.02566(15) 0.74766(14) 0.0296(5) Uani 1 1 d . . .
S2T S 0.24014(18) 0.60282(18) 0.62100(16) 0.0445(6) Uani 1 1 d . . .
S3T S 0.64248(16) 0.66559(17) 0.80431(15) 0.0361(5) Uani 1 1 d . . .
O1 O 0.7785(4) 0.2417(4) 1.0212(4) 0.0305(12) Uani 1 1 d . . .
C1 C 0.6155(5) 0.1484(6) 0.9448(5) 0.0313(18) Uani 1 1 d . . .
H1A H 0.6352 0.0795 0.9770 0.038 Uiso 1 1 calc R . .
H1B H 0.6024 0.1866 0.9958 0.038 Uiso 1 1 calc R . .
C2 C 0.7147(6) 0.1416(7) 0.7424(6) 0.038(2) Uani 1 1 d . . .
H2A H 0.7602 0.1764 0.6700 0.046 Uiso 1 1 calc R . .
H2B H 0.7394 0.0729 0.7661 0.046 Uiso 1 1 calc R . .
C3 C 0.6580(6) 0.3301(6) 0.7728(6) 0.0360(19) Uani 1 1 d . . .
H3A H 0.6466 0.3760 0.8164 0.043 Uiso 1 1 calc R . .
H3B H 0.7030 0.3699 0.7017 0.043 Uiso 1 1 calc R . .
C4 C 0.5296(6) 0.0726(7) 0.8505(6) 0.041(2) Uani 1 1 d . . .
H4A H 0.5559 0.0061 0.8794 0.049 Uiso 1 1 calc R . .
H4B H 0.4606 0.0576 0.8451 0.049 Uiso 1 1 calc R . .
C5 C 0.5668(7) 0.2244(7) 0.7002(6) 0.046(2) Uani 1 1 d . . .
H5A H 0.4990 0.2102 0.6919 0.055 Uiso 1 1 calc R . .
H5B H 0.6172 0.2601 0.6303 0.055 Uiso 1 1 calc R . .
C6 C 0.4787(6) 0.2315(7) 0.8823(6) 0.041(2) Uani 1 1 d . . .
H6A H 0.4726 0.2728 0.9297 0.050 Uiso 1 1 calc R . .
H6B H 0.4076 0.2182 0.8805 0.050 Uiso 1 1 calc R . .
C7 C 0.5008(7) 0.3902(7) 0.7245(9) 0.068(3) Uani 1 1 d . . .
H7A H 0.4827 0.4310 0.7724 0.102 Uiso 1 1 calc R . .
H7B H 0.4371 0.3683 0.7148 0.102 Uiso 1 1 calc R . .
H7C H 0.5498 0.4321 0.6573 0.102 Uiso 1 1 calc R . .
C8 C 1.1581(6) 0.2432(7) 0.8912(6) 0.0349(19) Uani 1 1 d . . .
H8A H 1.1615 0.1697 0.8957 0.042 Uiso 1 1 calc R . .
H8B H 1.1951 0.2850 0.8182 0.042 Uiso 1 1 calc R . .
C9 C 1.0349(6) 0.4018(6) 0.9417(6) 0.0316(17) Uani 1 1 d . . .
H9A H 1.0651 0.4523 0.8714 0.038 Uiso 1 1 calc R . .
H9B H 0.9657 0.4229 0.9755 0.038 Uiso 1 1 calc R . .
C10 C 0.9810(6) 0.1949(6) 1.0707(5) 0.0319(18) Uani 1 1 d . . .
H10A H 0.9090 0.2074 1.1081 0.038 Uiso 1 1 calc R . .
H10B H 0.9810 0.1207 1.0771 0.038 Uiso 1 1 calc R . .
C11 C 1.1702(6) 0.2011(7) 1.0660(7) 0.039(2) Uani 1 1 d . . .
H11A H 1.2158 0.2120 1.1048 0.047 Uiso 1 1 calc R . .
H11B H 1.1714 0.1284 1.0671 0.047 Uiso 1 1 calc R . .
C12 C 1.2115(6) 0.3765(6) 0.9569(6) 0.037(2) Uani 1 1 d . . .
H12A H 1.2570 0.3900 0.9945 0.045 Uiso 1 1 calc R . .
H12B H 1.2409 0.4208 0.8836 0.045 Uiso 1 1 calc R . .
C13 C 1.0587(6) 0.3378(6) 1.1125(6) 0.0310(17) Uani 1 1 d . . .
H13A H 0.9864 0.3554 1.1418 0.037 Uiso 1 1 calc R . .
H13B H 1.1002 0.3514 1.1538 0.037 Uiso 1 1 calc R . .
C14 C 1.0183(8) 0.1586(7) 1.2365(6) 0.053(3) Uani 1 1 d . . .
H14A H 0.9520 0.1820 1.2718 0.080 Uiso 1 1 calc R . .
H14B H 1.0710 0.1681 1.2675 0.080 Uiso 1 1 calc R . .
H14C H 1.0076 0.0855 1.2442 0.080 Uiso 1 1 calc R . .
C15 C 0.9590(6) 0.3663(5) 0.5869(5) 0.0248(16) Uani 1 1 d . . .
H15A H 0.8869 0.3530 0.5877 0.030 Uiso 1 1 calc R . .
H15B H 0.9641 0.4337 0.5982 0.030 Uiso 1 1 calc R . .
C16 C 0.9978(6) 0.1503(5) 0.6422(5) 0.0291(17) Uani 1 1 d . . .
H16A H 1.0286 0.0944 0.6834 0.035 Uiso 1 1 calc R . .
H16B H 0.9273 0.1233 0.6494 0.035 Uiso 1 1 calc R . .
C17 C 1.1314(5) 0.2925(5) 0.6561(5) 0.0209(15) Uani 1 1 d . . .
H17A H 1.1445 0.3551 0.6730 0.025 Uiso 1 1 calc R . .
H17B H 1.1601 0.2350 0.6978 0.025 Uiso 1 1 calc R . .
C18 C 1.0273(6) 0.2700(6) 0.4613(5) 0.0352(19) Uani 1 1 d . . .
H18A H 0.9529 0.2519 0.4724 0.042 Uiso 1 1 calc R . .
H18B H 1.0675 0.2795 0.3874 0.042 Uiso 1 1 calc R . .
C19 C 1.1749(6) 0.2096(6) 0.5144(5) 0.0299(17) Uani 1 1 d . . .
H19A H 1.2183 0.2188 0.4414 0.036 Uiso 1 1 calc R . .
H19B H 1.2004 0.1522 0.5594 0.036 Uiso 1 1 calc R . .
C20 C 1.1440(6) 0.3980(6) 0.4685(5) 0.0317(18) Uani 1 1 d . . .
H20A H 1.1485 0.4625 0.4852 0.038 Uiso 1 1 calc R . .
H20B H 1.1870 0.4106 0.3947 0.038 Uiso 1 1 calc R . .
C21 C 1.3058(6) 0.3387(6) 0.5157(6) 0.0341(18) Uani 1 1 d . . .
H21A H 1.3145 0.4053 0.5260 0.051 Uiso 1 1 calc R . .
H21B H 1.3441 0.3437 0.4433 0.051 Uiso 1 1 calc R . .
H21C H 1.3335 0.2859 0.5619 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.88909(15) 0.06169(13) 0.91943(14) 0.0320(4) Uani 1 1 d . . .
Cl2 Cl 0.86566(14) 0.43606(13) 0.80823(13) 0.0271(4) Uani 1 1 d . . .
N1 N 0.5517(5) 0.2963(5) 0.7691(5) 0.0400(17) Uani 1 1 d . . .
N2 N 0.5168(5) 0.1358(5) 0.9226(5) 0.0332(15) Uani 1 1 d . . .
N3 N 0.6048(5) 0.1282(6) 0.7442(5) 0.0399(17) Uani 1 1 d . . .
N4 N 1.1903(4) 0.3097(5) 0.5403(4) 0.0276(14) Uani 1 1 d . . .
N5 N 1.0360(5) 0.3708(5) 0.4824(4) 0.0278(14) Uani 1 1 d . . .
N6 N 1.0666(5) 0.1815(5) 0.5281(4) 0.0332(15) Uani 1 1 d . . .
N7 N 1.0557(5) 0.2203(4) 1.1230(5) 0.0285(14) Uani 1 1 d . . .
N8 N 1.2128(5) 0.2661(5) 0.9605(5) 0.0337(15) Uani 1 1 d . . .
N9 N 1.1049(5) 0.4048(5) 1.0032(5) 0.0277(14) Uani 1 1 d . . .
C1T C 0.3845(8) -0.0001(8) 0.6349(7) 0.052(2) Uani 1 1 d . . .
C2T C 0.3771(8) 0.6457(8) 0.6058(8) 0.056(3) Uani 1 1 d . . .
C3T C 0.5819(8) 0.7850(9) 0.7695(7) 0.056(3) Uani 1 1 d . . .
O1T O 0.3201(4) 0.1333(4) 0.7298(5) 0.0434(14) Uani 1 1 d . . .
O2T O 0.1855(5) 0.0106(5) 0.7388(5) 0.0578(18) Uani 1 1 d . . .
O3T O 0.3110(4) -0.0489(4) 0.8357(4) 0.0434(15) Uani 1 1 d . . .
O4T O 0.2474(5) 0.6115(5) 0.5139(4) 0.0498(16) Uani 1 1 d . . .
O5T O 0.2287(7) 0.4958(5) 0.6891(5) 0.076(2) Uani 1 1 d . . .
O6T O 0.1772(7) 0.6754(7) 0.6672(6) 0.089(3) Uani 1 1 d . . .
O7T O 0.6137(6) 0.6042(5) 0.7495(5) 0.0646(19) Uani 1 1 d . . .
O8T O 0.7531(5) 0.7022(5) 0.7654(4) 0.0492(15) Uani 1 1 d . . .
O9T O 0.5977(5) 0.6244(6) 0.9188(5) 0.0644(19) Uani 1 1 d . . .
F1T F 0.4840(4) 0.0160(5) 0.6326(4) 0.0753(18) Uani 1 1 d . . .
F2T F 0.3726(7) -0.0971(6) 0.6361(6) 0.099(2) Uani 1 1 d . . .
F3T F 0.3746(6) 0.0618(6) 0.5446(4) 0.099(3) Uani 1 1 d . . .
F4T F 0.4058(6) 0.7414(5) 0.5444(5) 0.088(2) Uani 1 1 d . . .
F5T F 0.4436(5) 0.5843(6) 0.5619(6) 0.090(2) Uani 1 1 d . . .
F6T F 0.3843(6) 0.6346(6) 0.7001(5) 0.105(3) Uani 1 1 d . . .
F7T F 0.4746(5) 0.7688(6) 0.8041(5) 0.090(2) Uani 1 1 d . . .
F8T F 0.6111(5) 0.8301(5) 0.6677(4) 0.101(3) Uani 1 1 d . . .
F9T F 0.6056(7) 0.8498(5) 0.8159(7) 0.109(3) Uani 1 1 d . . .
O1W O 0.3590(6) 0.6080(6) 0.0017(6) 0.087(3) Uani 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 0.0158(3) 0.0187(4) 0.0207(3) -0.0066(2) -0.0062(2) 0.0038(2)
P1 0.0182(9) 0.0254(10) 0.0230(9) -0.0060(8) -0.0059(7) 0.0003(7)
P2 0.0204(9) 0.0210(10) 0.0240(9) -0.0100(7) -0.0090(7) 0.0054(7)
P3 0.0183(9) 0.0205(10) 0.0208(9) -0.0055(7) -0.0065(7) 0.0035(7)
S1T 0.0254(10) 0.0335(11) 0.0274(9) -0.0057(8) -0.0089(8) 0.0061(8)
S2T 0.0432(13) 0.0496(14) 0.0386(11) -0.0106(10) -0.0135(10) -0.0067(10)
S3T 0.0386(12) 0.0432(13) 0.0325(10) -0.0135(9) -0.0188(9) 0.0138(9)
O1 0.023(3) 0.045(3) 0.025(2) -0.016(2) -0.004(2) 0.001(2)
C1 0.020(4) 0.041(5) 0.027(4) -0.007(3) -0.002(3) -0.003(3)
C2 0.027(4) 0.055(6) 0.031(4) -0.016(4) -0.005(3) -0.008(4)
C3 0.023(4) 0.035(5) 0.045(5) -0.005(4) -0.011(3) -0.009(3)
C4 0.031(4) 0.044(5) 0.038(4) 0.003(4) -0.013(4) -0.012(4)
C5 0.032(5) 0.070(7) 0.026(4) -0.001(4) -0.010(4) -0.017(4)
C6 0.017(4) 0.064(6) 0.046(5) -0.024(4) -0.008(4) 0.001(4)
C7 0.042(6) 0.051(6) 0.098(8) 0.014(6) -0.040(6) 0.012(5)
C8 0.024(4) 0.053(5) 0.038(4) -0.028(4) -0.012(3) 0.019(4)
C9 0.040(5) 0.029(4) 0.032(4) -0.017(3) -0.014(3) 0.002(3)
C10 0.034(4) 0.035(4) 0.031(4) -0.009(3) -0.017(3) -0.007(3)
C11 0.042(5) 0.042(5) 0.058(5) -0.030(4) -0.035(4) 0.020(4)
C12 0.035(4) 0.050(5) 0.026(4) -0.014(4) -0.007(3) -0.011(4)
C13 0.036(4) 0.032(4) 0.033(4) -0.020(3) -0.013(3) 0.006(3)
C14 0.066(6) 0.058(6) 0.032(4) -0.004(4) -0.020(4) -0.025(5)
C15 0.026(4) 0.023(4) 0.027(4) -0.006(3) -0.013(3) 0.012(3)
C16 0.027(4) 0.023(4) 0.034(4) -0.007(3) -0.008(3) 0.008(3)
C17 0.019(3) 0.026(4) 0.018(3) -0.009(3) -0.005(3) 0.007(3)
C18 0.031(4) 0.054(5) 0.025(4) -0.019(4) -0.009(3) -0.001(4)
C19 0.036(4) 0.023(4) 0.023(4) -0.003(3) -0.005(3) 0.017(3)
C20 0.031(4) 0.034(4) 0.023(4) 0.001(3) -0.009(3) 0.000(3)
C21 0.023(4) 0.040(5) 0.032(4) -0.005(4) -0.006(3) 0.004(3)
Cl1 0.0393(11) 0.0197(10) 0.0349(10) -0.0069(8) -0.0114(8) 0.0049(8)
Cl2 0.0285(9) 0.0193(9) 0.0342(9) -0.0071(7) -0.0129(8) 0.0071(7)
N1 0.029(4) 0.030(4) 0.053(4) 0.005(3) -0.021(3) 0.004(3)
N2 0.025(3) 0.041(4) 0.030(3) -0.002(3) -0.012(3) -0.001(3)
N3 0.030(4) 0.055(5) 0.035(4) -0.016(3) -0.011(3) -0.002(3)
N4 0.021(3) 0.036(4) 0.024(3) -0.012(3) -0.003(2) 0.002(3)
N5 0.027(3) 0.032(4) 0.020(3) -0.002(3) -0.009(3) 0.005(3)
N6 0.032(4) 0.040(4) 0.025(3) -0.014(3) -0.003(3) -0.004(3)
N7 0.032(3) 0.022(3) 0.036(3) -0.007(3) -0.020(3) 0.006(3)
N8 0.030(4) 0.045(4) 0.042(4) -0.027(3) -0.023(3) 0.013(3)
N9 0.033(3) 0.023(3) 0.038(3) -0.015(3) -0.020(3) 0.007(3)
C1T 0.064(7) 0.061(7) 0.039(5) -0.019(5) -0.024(5) 0.017(5)
C2T 0.061(7) 0.056(7) 0.063(6) -0.021(5) -0.034(5) 0.003(5)
C3T 0.052(6) 0.074(7) 0.038(5) -0.015(5) -0.013(4) 0.035(5)
O1T 0.041(3) 0.035(3) 0.057(4) -0.019(3) -0.016(3) 0.010(3)
O2T 0.034(3) 0.072(4) 0.060(4) -0.003(3) -0.023(3) -0.013(3)
O3T 0.037(3) 0.049(4) 0.035(3) 0.002(3) -0.013(3) 0.006(3)
O4T 0.050(4) 0.063(4) 0.036(3) -0.011(3) -0.017(3) -0.007(3)
O5T 0.121(7) 0.050(4) 0.048(4) 0.004(3) -0.033(4) -0.033(4)
O6T 0.079(6) 0.115(7) 0.088(6) -0.063(5) -0.019(5) 0.049(5)
O7T 0.077(5) 0.067(5) 0.078(5) -0.039(4) -0.048(4) 0.009(4)
O8T 0.041(4) 0.063(4) 0.050(4) -0.021(3) -0.020(3) 0.012(3)
O9T 0.064(4) 0.080(5) 0.035(3) -0.001(3) -0.014(3) 0.019(4)
F1T 0.047(3) 0.116(5) 0.064(4) -0.036(4) -0.015(3) 0.040(3)
F2T 0.146(7) 0.083(5) 0.112(6) -0.069(4) -0.065(5) 0.048(5)
F3T 0.109(5) 0.153(7) 0.033(3) -0.028(4) -0.026(3) 0.077(5)
F4T 0.099(5) 0.067(4) 0.090(5) -0.014(4) -0.029(4) -0.040(4)
F5T 0.058(4) 0.100(5) 0.125(6) -0.051(5) -0.034(4) 0.022(4)
F6T 0.110(6) 0.150(7) 0.083(5) -0.038(5) -0.065(5) -0.013(5)
F7T 0.055(4) 0.131(6) 0.063(4) -0.015(4) -0.010(3) 0.051(4)
F8T 0.097(5) 0.113(6) 0.047(3) 0.009(3) 0.002(3) 0.069(4)
F9T 0.146(7) 0.068(5) 0.133(7) -0.059(5) -0.049(6) 0.053(5)
O1W 0.068(5) 0.059(5) 0.096(6) 0.001(4) -0.002(4) 0.022(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 P3 2.2106(19) . ?
Ru1 O1 2.223(5) . ?
Ru1 P1 2.3015(19) . ?
Ru1 P2 2.3535(18) . ?
Ru1 Cl1 2.403(2) . ?
Ru1 Cl2 2.4194(19) . ?
P1 C1 1.836(7) . ?
P1 C2 1.829(8) . ?
P1 C3 1.840(8) . ?
P2 C9 1.824(7) . ?
P2 C8 1.849(7) . ?
P2 C10 1.847(7) . ?
P3 C15 1.849(6) . ?
P3 C17 1.854(7) . ?
P3 C16 1.850(7) . ?
S1T O2T 1.422(6) . ?
S1T O1T 1.435(6) . ?
S1T O3T 1.452(5) . ?
S1T C1T 1.810(10) . ?
S2T O5T 1.441(7) . ?
S2T O6T 1.439(7) . ?
S2T O4T 1.442(6) . ?
S2T C2T 1.837(10) . ?
S3T O7T 1.410(6) . ?
S3T O8T 1.426(6) . ?
S3T O9T 1.447(6) . ?
S3T C3T 1.784(9) . ?
C1 N2 1.461(9) . ?
C2 N3 1.460(9) . ?
C3 N1 1.507(9) . ?
C4 N3 1.472(10) . ?
C4 N2 1.473(10) . ?
C5 N3 1.412(11) . ?
C5 N1 1.528(11) . ?
C6 N2 1.395(10) . ?
C6 N1 1.555(10) . ?
C7 N1 1.482(10) . ?
C8 N8 1.484(9) . ?
C9 N9 1.462(9) . ?
C10 N7 1.501(8) . ?
C11 N8 1.402(10) . ?
C11 N7 1.530(10) . ?
C12 N9 1.450(10) . ?
C12 N8 1.464(10) . ?
C13 N9 1.454(9) . ?
C13 N7 1.536(9) . ?
C14 N7 1.475(9) . ?
C15 N5 1.477(9) . ?
C16 N6 1.495(9) . ?
C17 N4 1.506(8) . ?
C18 N6 1.476(9) . ?
C18 N5 1.481(9) . ?
C19 N6 1.425(9) . ?
C19 N4 1.525(9) . ?
C20 N5 1.418(9) . ?
C20 N4 1.563(8) . ?
C21 N4 1.486(9) . ?
C1T F2T 1.306(11) . ?
C1T F1T 1.326(11) . ?
C1T F3T 1.334(10) . ?
C2T F4T 1.291(11) . ?
C2T F6T 1.319(11) . ?
C2T F5T 1.330(12) . ?
C3T F8T 1.298(10) . ?
C3T F9T 1.324(12) . ?
C3T F7T 1.344(11) . ?

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
P3 Ru1 O1 177.89(14) . . ?
P3 Ru1 P1 92.90(7) . . ?
O1 Ru1 P1 86.94(13) . . ?
P3 Ru1 P2 99.02(7) . . ?
O1 Ru1 P2 81.20(13) . . ?
P1 Ru1 P2 168.00(6) . . ?
P3 Ru1 Cl1 92.54(7) . . ?
O1 Ru1 Cl1 89.55(14) . . ?
P1 Ru1 Cl1 87.93(7) . . ?
P2 Ru1 Cl1 90.16(6) . . ?
P3 Ru1 Cl2 91.03(6) . . ?
O1 Ru1 Cl2 86.87(14) . . ?
P1 Ru1 Cl2 90.80(6) . . ?
P2 Ru1 Cl2 90.36(6) . . ?
Cl1 Ru1 Cl2 176.26(6) . . ?
C1 P1 C2 97.1(4) . . ?
C1 P1 C3 97.9(3) . . ?
C2 P1 C3 96.7(4) . . ?
C1 P1 Ru1 114.6(2) . . ?
C2 P1 Ru1 125.3(3) . . ?
C3 P1 Ru1 119.8(2) . . ?
C9 P2 C8 98.5(4) . . ?
C9 P2 C10 97.9(3) . . ?
C8 P2 C10 95.8(3) . . ?
C9 P2 Ru1 116.4(2) . . ?
C8 P2 Ru1 130.2(2) . . ?
C10 P2 Ru1 112.0(2) . . ?
C15 P3 C17 98.8(3) . . ?
C15 P3 C16 100.6(3) . . ?
C17 P3 C16 94.0(3) . . ?
C15 P3 Ru1 116.8(2) . . ?
C17 P3 Ru1 119.3(2) . . ?
C16 P3 Ru1 122.4(2) . . ?
O2T S1T O1T 113.6(4) . . ?
O2T S1T O3T 117.0(3) . . ?
O1T S1T O3T 114.4(3) . . ?
O2T S1T C1T 106.3(4) . . ?
O1T S1T C1T 101.3(4) . . ?
O3T S1T C1T 101.7(4) . . ?
O5T S2T O6T 116.3(5) . . ?
O5T S2T O4T 113.6(4) . . ?
O6T S2T O4T 116.8(4) . . ?
O5T S2T C2T 101.3(5) . . ?
O6T S2T C2T 102.9(5) . . ?
O4T S2T C2T 102.7(4) . . ?
O7T S3T O8T 114.5(4) . . ?
O7T S3T O9T 115.0(4) . . ?
O8T S3T O9T 114.2(4) . . ?
O7T S3T C3T 104.4(5) . . ?
O8T S3T C3T 101.8(4) . . ?
O9T S3T C3T 104.8(4) . . ?
N2 C1 P1 113.4(5) . . ?
N3 C2 P1 112.8(6) . . ?
N1 C3 P1 112.9(5) . . ?
N3 C4 N2 111.2(6) . . ?
N3 C5 N1 112.2(6) . . ?
N2 C6 N1 113.2(6) . . ?
N8 C8 P2 112.0(5) . . ?
N9 C9 P2 113.1(5) . . ?
N7 C10 P2 113.7(5) . . ?
N8 C11 N7 114.0(6) . . ?
N9 C12 N8 112.9(6) . . ?
N9 C13 N7 112.6(5) . . ?
N5 C15 P3 111.6(4) . . ?
N6 C16 P3 111.9(5) . . ?
N4 C17 P3 113.9(4) . . ?
N6 C18 N5 114.2(5) . . ?
N6 C19 N4 113.8(6) . . ?
N5 C20 N4 112.1(5) . . ?
C7 N1 C3 109.6(6) . . ?
C7 N1 C5 109.3(7) . . ?
C3 N1 C5 110.4(6) . . ?
C7 N1 C6 111.0(7) . . ?
C3 N1 C6 109.8(6) . . ?
C5 N1 C6 106.8(6) . . ?
C6 N2 C1 112.8(6) . . ?
C6 N2 C4 110.1(6) . . ?
C1 N2 C4 111.5(6) . . ?
C5 N3 C4 110.2(7) . . ?
C5 N3 C2 112.4(7) . . ?
C4 N3 C2 113.3(6) . . ?
C21 N4 C17 109.8(5) . . ?
C21 N4 C19 110.7(5) . . ?
C17 N4 C19 109.1(5) . . ?
C21 N4 C20 109.5(5) . . ?
C17 N4 C20 111.4(5) . . ?
C19 N4 C20 106.4(5) . . ?
C20 N5 C15 114.6(6) . . ?
C20 N5 C18 109.7(6) . . ?
C15 N5 C18 110.4(5) . . ?
C19 N6 C18 108.6(6) . . ?
C19 N6 C16 111.7(6) . . ?
C18 N6 C16 112.2(6) . . ?
C14 N7 C10 109.8(6) . . ?
C14 N7 C13 108.8(6) . . ?
C10 N7 C13 110.0(5) . . ?
C14 N7 C11 112.1(6) . . ?
C10 N7 C11 110.3(6) . . ?
C13 N7 C11 105.8(6) . . ?
C11 N8 C12 109.7(6) . . ?
C11 N8 C8 112.5(6) . . ?
C12 N8 C8 112.1(6) . . ?
C12 N9 C13 109.8(6) . . ?
C12 N9 C9 112.8(6) . . ?
C13 N9 C9 111.4(6) . . ?
F2T C1T F1T 106.5(8) . . ?
F2T C1T F3T 107.1(8) . . ?
F1T C1T F3T 108.5(8) . . ?
F2T C1T S1T 112.4(7) . . ?
F1T C1T S1T 111.6(6) . . ?
F3T C1T S1T 110.5(7) . . ?
F4T C2T F6T 110.8(9) . . ?
F4T C2T F5T 107.6(9) . . ?
F6T C2T F5T 108.5(9) . . ?
F4T C2T S2T 112.1(7) . . ?
F6T C2T S2T 109.4(8) . . ?
F5T C2T S2T 108.4(7) . . ?
F8T C3T F9T 110.2(10) . . ?
F8T C3T F7T 106.4(8) . . ?
F9T C3T F7T 106.3(8) . . ?
F8T C3T S3T 112.4(7) . . ?
F9T C3T S3T 109.5(6) . . ?
F7T C3T S3T 111.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.43
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.228

data_c:\sir97\mounia\rucls\rucls
_database_code_depnum_ccdc_archive 'CCDC 784844'
#TrackingRef '- rucls-fff.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H45 Cl3 F6 N9 O7 P3 Ru S2'
_chemical_formula_weight         1038.13

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.4588(5)
_cell_length_b                   14.6814(5)
_cell_length_c                   18.7976(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0630(10)
_cell_angle_gamma                90.00
_cell_volume                     3902.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6407
_cell_measurement_theta_min      0.999
_cell_measurement_theta_max      24.42

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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            20271
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         24.42
_reflns_number_total             6407
_reflns_number_gt                5922
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0375P)^2^+8.5902P] 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         6407
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.21693(2) 0.88460(2) 0.125379(17) 0.01636(11) Uani 1 1 d . . .
P1 P 0.06657(7) 0.83024(7) 0.12723(6) 0.0191(2) Uani 1 1 d . . .
P2 P 0.22316(7) 0.82080(7) 0.01942(6) 0.0185(2) Uani 1 1 d . . .
P3 P 0.35858(7) 0.96575(7) 0.14255(6) 0.0209(2) Uani 1 1 d . . .
Cl1 Cl 0.30054(8) 0.75419(7) 0.18713(6) 0.0289(3) Uani 1 1 d . . .
Cl2 Cl 0.21353(7) 0.94707(7) 0.24828(5) 0.0253(2) Uani 1 1 d . . .
Cl3 Cl 0.13330(7) 1.01526(7) 0.06466(6) 0.0242(2) Uani 1 1 d . . .
S1T S 0.09441(8) 0.46194(7) 0.10832(6) 0.0255(3) Uani 1 1 d . . .
S2T S 0.58973(10) 0.72175(15) 0.07822(11) 0.0786(7) Uani 1 1 d . . .
C1 C -0.0103(3) 0.9082(3) 0.1664(3) 0.0253(10) Uani 1 1 d . . .
H1A H 0.0203 0.9230 0.2160 0.030 Uiso 1 1 calc R . .
H1B H -0.0185 0.9645 0.1387 0.030 Uiso 1 1 calc R . .
C2 C -0.0205(3) 0.7998(3) 0.0440(2) 0.0228(9) Uani 1 1 d . . .
H2A H -0.0296 0.8515 0.0112 0.027 Uiso 1 1 calc R . .
H2B H 0.0045 0.7500 0.0197 0.027 Uiso 1 1 calc R . .
C3 C 0.0522(3) 0.7287(3) 0.1812(2) 0.0221(9) Uani 1 1 d . . .
H3A H 0.0803 0.6767 0.1620 0.026 Uiso 1 1 calc R . .
H3B H 0.0858 0.7380 0.2311 0.026 Uiso 1 1 calc R . .
C4 C -0.1561(3) 0.8467(3) 0.0933(3) 0.0294(10) Uani 1 1 d . . .
H4A H -0.1601 0.9007 0.0631 0.035 Uiso 1 1 calc R . .
H4B H -0.2200 0.8292 0.0960 0.035 Uiso 1 1 calc R . .
C5 C -0.1063(3) 0.6921(3) 0.1023(2) 0.0270(10) Uani 1 1 d . . .
H5A H -0.0755 0.6446 0.0799 0.032 Uiso 1 1 calc R . .
H5B H -0.1695 0.6714 0.1038 0.032 Uiso 1 1 calc R . .
C6 C -0.0975(3) 0.7892(3) 0.2115(2) 0.0270(10) Uani 1 1 d . . .
H6A H -0.1606 0.7716 0.2162 0.032 Uiso 1 1 calc R . .
H6B H -0.0613 0.8038 0.2597 0.032 Uiso 1 1 calc R . .
C7 C -0.0565(4) 0.6258(3) 0.2254(3) 0.0348(11) Uani 1 1 d . . .
H7A H -0.0279 0.5752 0.2059 0.052 Uiso 1 1 calc R . .
H7B H -0.1217 0.6123 0.2245 0.052 Uiso 1 1 calc R . .
H7C H -0.0239 0.6368 0.2746 0.052 Uiso 1 1 calc R . .
C8 C 0.1390(3) 0.8510(3) -0.0659(2) 0.0240(9) Uani 1 1 d . . .
H8A H 0.0748 0.8446 -0.0586 0.029 Uiso 1 1 calc R . .
H8B H 0.1483 0.9142 -0.0777 0.029 Uiso 1 1 calc R . .
C9 C 0.2083(3) 0.6959(3) 0.0165(2) 0.0245(9) Uani 1 1 d . . .
H9A H 0.2581 0.6686 0.0528 0.029 Uiso 1 1 calc R . .
H9B H 0.1483 0.6807 0.0289 0.029 Uiso 1 1 calc R . .
C10 C 0.3313(3) 0.8225(3) -0.0184(2) 0.0269(10) Uani 1 1 d . . .
H10A H 0.3466 0.8850 -0.0278 0.032 Uiso 1 1 calc R . .
H10B H 0.3835 0.7978 0.0174 0.032 Uiso 1 1 calc R . .
C11 C 0.1342(3) 0.6985(3) -0.1160(2) 0.0266(10) Uani 1 1 d . . .
H11A H 0.1312 0.6661 -0.1613 0.032 Uiso 1 1 calc R . .
H11B H 0.0734 0.6920 -0.1024 0.032 Uiso 1 1 calc R . .
C12 C 0.3069(3) 0.6748(3) -0.0761(3) 0.0317(11) Uani 1 1 d . . .
H12A H 0.3568 0.6525 -0.0372 0.038 Uiso 1 1 calc R . .
H12B H 0.3109 0.6422 -0.1201 0.038 Uiso 1 1 calc R . .
C13 C 0.2449(3) 0.8046(3) -0.1435(2) 0.0301(10) Uani 1 1 d . . .
H13A H 0.2466 0.7736 -0.1888 0.036 Uiso 1 1 calc R . .
H13B H 0.2558 0.8689 -0.1504 0.036 Uiso 1 1 calc R . .
C14 C 0.1950(4) 0.5547(3) -0.0550(3) 0.0362(12) Uani 1 1 d . . .
H14A H 0.2445 0.5274 -0.0193 0.054 Uiso 1 1 calc R . .
H14B H 0.1954 0.5292 -0.1019 0.054 Uiso 1 1 calc R . .
H14C H 0.1350 0.5430 -0.0426 0.054 Uiso 1 1 calc R . .
C15 C 0.4466(3) 0.9366(4) 0.2245(3) 0.0453(14) Uani 1 1 d . . .
H15A H 0.4157 0.9326 0.2655 0.054 Uiso 1 1 calc R . .
H15B H 0.4733 0.8774 0.2180 0.054 Uiso 1 1 calc R . .
C16 C 0.4432(3) 0.9875(3) 0.0823(2) 0.0280(10) Uani 1 1 d . . .
H16A H 0.4698 0.9300 0.0708 0.034 Uiso 1 1 calc R . .
H16B H 0.4095 1.0143 0.0371 0.034 Uiso 1 1 calc R . .
C17 C 0.3394(3) 1.0855(3) 0.1633(3) 0.0340(11) Uani 1 1 d . . .
H17A H 0.3032 1.1147 0.1200 0.041 Uiso 1 1 calc R . .
H17B H 0.3024 1.0883 0.2007 0.041 Uiso 1 1 calc R . .
C18 C 0.5756(3) 1.0106(4) 0.1835(3) 0.0534(16) Uani 1 1 d . . .
H18A H 0.5974 0.9504 0.1736 0.064 Uiso 1 1 calc R . .
H18B H 0.6308 1.0485 0.2001 0.064 Uiso 1 1 calc R . .
C19 C 0.4873(3) 1.1375(3) 0.1289(3) 0.0382(12) Uani 1 1 d . . .
H19A H 0.4482 1.1606 0.0843 0.046 Uiso 1 1 calc R . .
H19B H 0.5410 1.1781 0.1428 0.046 Uiso 1 1 calc R . .
C20 C 0.4910(4) 1.0905(6) 0.2567(3) 0.071(2) Uani 1 1 d . . .
H20A H 0.5450 1.1287 0.2763 0.086 Uiso 1 1 calc R . .
H20B H 0.4536 1.0844 0.2938 0.086 Uiso 1 1 calc R . .
C21 C 0.4064(5) 1.2336(4) 0.2045(5) 0.092(3) Uani 1 1 d . . .
H21A H 0.3664 1.2596 0.1621 0.138 Uiso 1 1 calc R . .
H21B H 0.4636 1.2686 0.2173 0.138 Uiso 1 1 calc R . .
H21C H 0.3740 1.2343 0.2441 0.138 Uiso 1 1 calc R . .
C1T C 0.2091(3) 0.4756(3) 0.1699(3) 0.0356(12) Uani 1 1 d . . .
F1T F 0.2740(2) 0.5049(2) 0.13495(19) 0.0595(9) Uani 1 1 d . . .
F2T F 0.2395(2) 0.39750(19) 0.20279(17) 0.0488(8) Uani 1 1 d . . .
F3T F 0.2036(2) 0.5361(2) 0.22153(17) 0.0556(9) Uani 1 1 d . . .
F4T F 0.5212(7) 0.6523(6) -0.0306(6) 0.058(3) Uiso 0.39 1 d P . .
F5T F 0.5357(4) 0.6520(4) -0.0632(4) 0.0633(17) Uiso 0.63 1 d P . .
F6T F 0.6028(7) 0.5479(7) 0.0021(6) 0.057(3) Uiso 0.37 1 d P . .
F7T F 0.5924(8) 0.5557(8) 0.0389(8) 0.063(3) Uiso 0.38 1 d P . .
F8T F 0.5755(12) 0.5705(12) 0.0683(10) 0.061(5) Uiso 0.23 1 d P . .
F9T F 0.6824(6) 0.6591(6) -0.0266(5) 0.066(3) Uiso 0.47 1 d P . .
F10T F 0.6791(5) 0.6383(5) -0.0003(4) 0.062(2) Uiso 0.53 1 d P . .
N1 N -0.1033(2) 0.8682(2) 0.1660(2) 0.0261(8) Uani 1 1 d . . .
N2 N -0.1124(2) 0.7726(2) 0.0593(2) 0.0250(8) Uani 1 1 d . . .
N3 N -0.0504(2) 0.7086(2) 0.18047(19) 0.0230(8) Uani 1 1 d . . .
N4 N 0.3208(3) 0.7694(3) -0.0865(2) 0.0288(9) Uani 1 1 d . . .
N5 N 0.1511(2) 0.7930(2) -0.12698(18) 0.0241(8) Uani 1 1 d . . .
N6 N 0.2109(3) 0.6555(2) -0.05688(19) 0.0250(8) Uani 1 1 d . . .
N7 N 0.4301(3) 1.1375(3) 0.1887(3) 0.0447(12) Uani 1 1 d . . .
N8 N 0.5231(3) 1.0040(4) 0.2407(3) 0.0571(14) Uani 1 1 d . . .
N9 N 0.5202(3) 1.0487(3) 0.1163(2) 0.0309(9) Uani 1 1 d . . .
O1T O 0.0760(2) 0.5517(2) 0.07738(17) 0.0314(7) Uani 1 1 d . . .
O2T O 0.1118(3) 0.3927(2) 0.05865(19) 0.0427(9) Uani 1 1 d . . .
O3T O 0.0336(2) 0.4356(2) 0.15583(19) 0.0390(8) Uani 1 1 d . . .
O5T O 0.6625(6) 0.6785(6) 0.1262(5) 0.042(2) Uiso 0.47 1 d P . .
O6T O 0.6716(5) 0.7166(5) 0.1455(4) 0.0428(18) Uiso 0.53 1 d P . .
O7T O 0.6100(6) 0.8136(6) 0.0460(5) 0.040(2) Uiso 0.53 1 d P . .
O9T O 0.5824(8) 0.7975(8) 0.0416(6) 0.043(3) Uiso 0.40 1 d P . .
O10T O 0.5074(8) 0.7432(9) 0.1107(6) 0.043(3) Uiso 0.34 1 d P . .
O11T O 0.4961(8) 0.7019(10) 0.0917(7) 0.043(3) Uiso 0.38 1 d P . .
O12T O 0.4916(8) 0.6668(9) 0.0743(7) 0.044(3) Uiso 0.35 1 d P . .
O1W O 0.1216(4) 0.2169(3) 0.1331(2) 0.0663(13) Uani 1 1 d . . .
C2T C 0.5996(6) 0.6395(5) 0.0084(4) 0.079(2) 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 0.02096(18) 0.01428(18) 0.01428(18) 0.00060(13) 0.00469(13) 0.00001(12)
P1 0.0237(5) 0.0155(5) 0.0192(6) 0.0003(4) 0.0070(4) -0.0003(4)
P2 0.0240(5) 0.0165(5) 0.0156(5) -0.0005(4) 0.0053(4) 0.0005(4)
P3 0.0198(5) 0.0225(6) 0.0194(6) 0.0014(4) 0.0019(4) 0.0007(4)
Cl1 0.0411(6) 0.0236(6) 0.0229(6) 0.0063(4) 0.0089(5) 0.0107(5)
Cl2 0.0325(6) 0.0264(6) 0.0178(5) -0.0025(4) 0.0073(4) 0.0019(4)
Cl3 0.0268(5) 0.0188(5) 0.0253(6) 0.0040(4) 0.0018(4) 0.0019(4)
S1T 0.0274(6) 0.0211(6) 0.0264(6) -0.0022(5) 0.0020(5) -0.0021(4)
S2T 0.0348(8) 0.1277(16) 0.0800(12) 0.0713(12) 0.0274(8) 0.0321(9)
C1 0.032(2) 0.015(2) 0.032(3) 0.0022(18) 0.014(2) -0.0010(18)
C2 0.023(2) 0.027(2) 0.021(2) 0.0033(18) 0.0091(18) 0.0033(18)
C3 0.025(2) 0.017(2) 0.024(2) 0.0012(18) 0.0051(18) -0.0004(17)
C4 0.022(2) 0.033(3) 0.036(3) 0.005(2) 0.011(2) 0.0047(19)
C5 0.025(2) 0.029(2) 0.028(3) -0.005(2) 0.0080(19) -0.0086(19)
C6 0.031(2) 0.024(2) 0.028(2) -0.0011(19) 0.013(2) -0.0015(19)
C7 0.046(3) 0.024(2) 0.040(3) 0.004(2) 0.021(2) -0.007(2)
C8 0.032(2) 0.022(2) 0.018(2) 0.0038(18) 0.0044(19) 0.0006(18)
C9 0.037(2) 0.019(2) 0.018(2) -0.0005(17) 0.0057(19) 0.0022(18)
C10 0.025(2) 0.029(2) 0.028(2) -0.005(2) 0.0099(19) -0.0026(19)
C11 0.032(2) 0.030(2) 0.018(2) -0.0059(19) 0.0059(19) -0.0025(19)
C12 0.034(3) 0.032(3) 0.030(3) -0.008(2) 0.008(2) 0.007(2)
C13 0.038(3) 0.033(3) 0.023(2) -0.003(2) 0.014(2) -0.006(2)
C14 0.063(3) 0.018(2) 0.028(3) -0.004(2) 0.010(2) 0.001(2)
C15 0.028(3) 0.068(4) 0.036(3) 0.022(3) -0.003(2) -0.003(2)
C16 0.030(2) 0.028(2) 0.028(3) -0.001(2) 0.011(2) -0.0046(19)
C17 0.025(2) 0.028(3) 0.051(3) -0.015(2) 0.012(2) -0.0101(19)
C18 0.018(2) 0.082(4) 0.057(4) 0.013(3) 0.000(2) -0.008(3)
C19 0.031(3) 0.034(3) 0.051(3) -0.011(2) 0.011(2) -0.017(2)
C20 0.053(4) 0.134(7) 0.026(3) -0.031(4) 0.007(3) -0.055(4)
C21 0.083(5) 0.054(4) 0.160(8) -0.072(5) 0.076(5) -0.045(4)
C1T 0.032(3) 0.034(3) 0.039(3) 0.004(2) 0.003(2) 0.000(2)
F1T 0.0301(16) 0.073(2) 0.074(2) 0.0175(19) 0.0090(16) -0.0088(15)
F2T 0.0451(17) 0.0404(17) 0.054(2) 0.0114(15) -0.0056(15) 0.0084(13)
F3T 0.063(2) 0.0446(18) 0.048(2) -0.0175(15) -0.0156(16) -0.0031(15)
N1 0.0280(19) 0.0200(19) 0.034(2) 0.0018(16) 0.0159(17) 0.0015(15)
N2 0.0205(18) 0.029(2) 0.026(2) 0.0001(16) 0.0072(16) 0.0008(15)
N3 0.0303(19) 0.0185(18) 0.0223(19) -0.0009(15) 0.0103(16) -0.0031(15)
N4 0.030(2) 0.034(2) 0.025(2) -0.0095(17) 0.0132(17) -0.0038(17)
N5 0.031(2) 0.0249(19) 0.0159(18) -0.0011(15) 0.0048(15) -0.0010(16)
N6 0.035(2) 0.0198(19) 0.0204(19) -0.0031(15) 0.0059(16) -0.0001(16)
N7 0.035(2) 0.046(3) 0.059(3) -0.029(2) 0.022(2) -0.024(2)
N8 0.028(2) 0.103(4) 0.034(3) 0.009(3) -0.008(2) -0.020(3)
N9 0.0251(19) 0.034(2) 0.035(2) -0.0049(18) 0.0086(17) -0.0072(16)
O1T 0.0355(17) 0.0219(16) 0.0346(19) 0.0028(14) 0.0021(15) 0.0015(13)
O2T 0.062(2) 0.0307(19) 0.033(2) -0.0078(15) 0.0042(17) 0.0079(16)
O3T 0.0341(18) 0.0373(19) 0.048(2) 0.0048(16) 0.0146(16) -0.0066(15)
O1W 0.124(4) 0.039(2) 0.039(2) -0.0080(18) 0.026(2) 0.003(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 P2 2.2199(11) . ?
Ru1 P1 2.3230(11) . ?
Ru1 P3 2.3328(11) . ?
Ru1 Cl3 2.4224(10) . ?
Ru1 Cl1 2.4266(10) . ?
Ru1 Cl2 2.4956(10) . ?
P1 C3 1.839(4) . ?
P1 C2 1.846(4) . ?
P1 C1 1.852(4) . ?
P2 C9 1.846(4) . ?
P2 C10 1.847(4) . ?
P2 C8 1.853(4) . ?
P3 C15 1.832(5) . ?
P3 C17 1.835(5) . ?
P3 C16 1.860(4) . ?
S1T O3T 1.431(3) . ?
S1T O2T 1.438(3) . ?
S1T O1T 1.443(3) . ?
S1T C1T 1.824(5) . ?
S2T O9T 1.300(11) . ?
S2T O5T 1.389(8) . ?
S2T O11T 1.458(11) . ?
S2T O10T 1.482(11) . ?
S2T O7T 1.530(8) . ?
S2T O6T 1.543(7) . ?
S2T O12T 1.620(12) . ?
S2T C2T 1.812(8) . ?
C1 N1 1.466(5) . ?
C2 N2 1.472(5) . ?
C3 N3 1.510(5) . ?
C4 N1 1.454(6) . ?
C4 N2 1.470(6) . ?
C5 N2 1.425(5) . ?
C5 N3 1.541(5) . ?
C6 N1 1.434(5) . ?
C6 N3 1.539(5) . ?
C7 N3 1.493(5) . ?
C8 N5 1.470(5) . ?
C9 N6 1.508(5) . ?
C10 N4 1.480(5) . ?
C11 N5 1.431(5) . ?
C11 N6 1.532(5) . ?
C12 N4 1.422(6) . ?
C12 N6 1.531(6) . ?
C13 N4 1.458(6) . ?
C13 N5 1.463(6) . ?
C14 N6 1.499(5) . ?
C15 N8 1.468(7) . ?
C16 N9 1.469(5) . ?
C17 N7 1.506(5) . ?
C18 N8 1.443(7) . ?
C18 N9 1.459(6) . ?
C19 N9 1.425(6) . ?
C19 N7 1.528(6) . ?
C20 N8 1.406(9) . ?
C20 N7 1.554(8) . ?
C21 N7 1.495(7) . ?
C1T F1T 1.325(6) . ?
C1T F3T 1.330(6) . ?
C1T F2T 1.333(5) . ?
F4T F5T 0.688(10) . ?
F4T C2T 1.229(11) . ?
F5T C2T 1.476(10) . ?
F6T F7T 0.746(14) . ?
F6T C2T 1.352(12) . ?
F6T F8T 1.42(2) . ?
F6T F10T 1.732(12) . ?
F7T F8T 0.685(18) . ?
F7T C2T 1.371(13) . ?
F8T C2T 1.607(19) . ?
F9T F10T 0.592(11) . ?
F9T C2T 1.508(12) . ?
F10T C2T 1.193(10) . ?
O5T O6T 0.665(9) . ?
O10T O11T 0.705(14) . ?
O10T O12T 1.309(17) . ?
O11T O12T 0.606(15) . ?

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
P2 Ru1 P1 94.71(4) . . ?
P2 Ru1 P3 98.08(4) . . ?
P1 Ru1 P3 166.11(4) . . ?
P2 Ru1 Cl3 91.22(4) . . ?
P1 Ru1 Cl3 84.41(4) . . ?
P3 Ru1 Cl3 89.89(4) . . ?
P2 Ru1 Cl1 89.24(4) . . ?
P1 Ru1 Cl1 95.51(4) . . ?
P3 Ru1 Cl1 90.09(4) . . ?
Cl3 Ru1 Cl1 179.55(4) . . ?
P2 Ru1 Cl2 176.39(4) . . ?
P1 Ru1 Cl2 85.00(4) . . ?
P3 Ru1 Cl2 82.58(4) . . ?
Cl3 Ru1 Cl2 92.33(4) . . ?
Cl1 Ru1 Cl2 87.22(4) . . ?
C3 P1 C2 97.81(19) . . ?
C3 P1 C1 97.78(19) . . ?
C2 P1 C1 97.3(2) . . ?
C3 P1 Ru1 120.03(14) . . ?
C2 P1 Ru1 123.01(14) . . ?
C1 P1 Ru1 115.77(14) . . ?
C9 P2 C10 96.0(2) . . ?
C9 P2 C8 99.22(19) . . ?
C10 P2 C8 96.9(2) . . ?
C9 P2 Ru1 114.83(14) . . ?
C10 P2 Ru1 122.40(14) . . ?
C8 P2 Ru1 122.20(14) . . ?
C15 P3 C17 98.9(3) . . ?
C15 P3 C16 97.0(2) . . ?
C17 P3 C16 96.5(2) . . ?
C15 P3 Ru1 115.63(17) . . ?
C17 P3 Ru1 110.60(14) . . ?
C16 P3 Ru1 132.33(14) . . ?
O3T S1T O2T 115.3(2) . . ?
O3T S1T O1T 114.4(2) . . ?
O2T S1T O1T 115.3(2) . . ?
O3T S1T C1T 103.2(2) . . ?
O2T S1T C1T 103.3(2) . . ?
O1T S1T C1T 102.8(2) . . ?
O9T S2T O5T 134.6(6) . . ?
O9T S2T O11T 106.6(7) . . ?
O5T S2T O11T 113.7(6) . . ?
O9T S2T O10T 93.0(7) . . ?
O5T S2T O10T 113.2(6) . . ?
O11T S2T O10T 27.7(5) . . ?
O9T S2T O7T 16.0(6) . . ?
O5T S2T O7T 118.5(5) . . ?
O11T S2T O7T 120.4(6) . . ?
O10T S2T O7T 102.3(6) . . ?
O9T S2T O6T 116.0(6) . . ?
O5T S2T O6T 25.5(4) . . ?
O11T S2T O6T 115.4(5) . . ?
O10T S2T O6T 102.5(5) . . ?
O7T S2T O6T 100.9(4) . . ?
O9T S2T O12T 115.4(7) . . ?
O5T S2T O12T 109.8(5) . . ?
O11T S2T O12T 21.9(6) . . ?
O10T S2T O12T 49.7(6) . . ?
O7T S2T O12T 131.2(5) . . ?
O6T S2T O12T 121.8(5) . . ?
O9T S2T C2T 101.3(6) . . ?
O5T S2T C2T 90.1(5) . . ?
O11T S2T C2T 102.1(7) . . ?
O10T S2T C2T 129.3(6) . . ?
O7T S2T C2T 104.5(4) . . ?
O6T S2T C2T 113.5(4) . . ?
O12T S2T C2T 80.6(5) . . ?
N1 C1 P1 112.1(3) . . ?
N2 C2 P1 112.5(3) . . ?
N3 C3 P1 112.2(3) . . ?
N1 C4 N2 112.4(3) . . ?
N2 C5 N3 111.6(3) . . ?
N1 C6 N3 111.8(3) . . ?
N5 C8 P2 111.9(3) . . ?
N6 C9 P2 113.1(3) . . ?
N4 C10 P2 112.6(3) . . ?
N5 C11 N6 112.6(3) . . ?
N4 C12 N6 112.0(3) . . ?
N4 C13 N5 113.0(3) . . ?
N8 C15 P3 112.2(4) . . ?
N9 C16 P3 112.0(3) . . ?
N7 C17 P3 113.2(3) . . ?
N8 C18 N9 113.1(4) . . ?
N9 C19 N7 111.9(4) . . ?
N8 C20 N7 112.4(4) . . ?
F1T C1T F3T 107.5(4) . . ?
F1T C1T F2T 108.1(4) . . ?
F3T C1T F2T 107.5(4) . . ?
F1T C1T S1T 111.4(3) . . ?
F3T C1T S1T 110.6(3) . . ?
F2T C1T S1T 111.6(3) . . ?
F5T F4T C2T 96.6(13) . . ?
F4T F5T C2T 55.8(10) . . ?
F7T F6T C2T 75.5(13) . . ?
F7T F6T F8T 6.6(14) . . ?
C2T F6T F8T 70.8(9) . . ?
F7T F6T F10T 99.2(14) . . ?
C2T F6T F10T 43.4(5) . . ?
F8T F6T F10T 97.9(9) . . ?
F8T F7T F6T 166(3) . . ?
F8T F7T C2T 97(2) . . ?
F6T F7T C2T 72.7(14) . . ?
F7T F8T F6T 7.2(15) . . ?
F7T F8T C2T 57.8(18) . . ?
F6T F8T C2T 52.6(8) . . ?
F10T F9T C2T 47.7(12) . . ?
F9T F10T C2T 110.8(16) . . ?
F9T F10T F6T 125.5(16) . . ?
C2T F10T F6T 51.1(6) . . ?
C6 N1 C4 109.8(3) . . ?
C6 N1 C1 112.5(3) . . ?
C4 N1 C1 113.2(3) . . ?
C5 N2 C4 110.4(3) . . ?
C5 N2 C2 112.6(3) . . ?
C4 N2 C2 111.9(3) . . ?
C7 N3 C3 109.2(3) . . ?
C7 N3 C6 109.1(3) . . ?
C3 N3 C6 110.9(3) . . ?
C7 N3 C5 109.3(3) . . ?
C3 N3 C5 111.0(3) . . ?
C6 N3 C5 107.3(3) . . ?
C12 N4 C13 110.0(4) . . ?
C12 N4 C10 112.7(4) . . ?
C13 N4 C10 112.0(3) . . ?
C11 N5 C13 109.8(3) . . ?
C11 N5 C8 113.3(3) . . ?
C13 N5 C8 111.5(3) . . ?
C14 N6 C9 109.4(3) . . ?
C14 N6 C12 109.8(3) . . ?
C9 N6 C12 109.8(3) . . ?
C14 N6 C11 109.4(3) . . ?
C9 N6 C11 110.4(3) . . ?
C12 N6 C11 107.9(3) . . ?
C21 N7 C17 108.7(4) . . ?
C21 N7 C19 109.1(4) . . ?
C17 N7 C19 109.6(4) . . ?
C21 N7 C20 111.7(5) . . ?
C17 N7 C20 110.0(4) . . ?
C19 N7 C20 107.7(4) . . ?
C20 N8 C18 110.3(5) . . ?
C20 N8 C15 112.6(5) . . ?
C18 N8 C15 112.4(5) . . ?
C19 N9 C18 110.4(4) . . ?
C19 N9 C16 112.6(4) . . ?
C18 N9 C16 111.8(4) . . ?
O6T O5T S2T 90.3(11) . . ?
O5T O6T S2T 64.1(10) . . ?
O11T O10T O12T 3.5(14) . . ?
O11T O10T S2T 74.2(15) . . ?
O12T O10T S2T 70.7(7) . . ?
O12T O11T O10T 172(3) . . ?
O12T O11T S2T 94.3(19) . . ?
O10T O11T S2T 78.0(15) . . ?
O11T O12T O10T 4.1(16) . . ?
O11T O12T S2T 63.8(17) . . ?
O10T O12T S2T 59.6(7) . . ?
F10T C2T F4T 135.7(10) . . ?
F10T C2T F6T 85.5(8) . . ?
F4T C2T F6T 98.3(8) . . ?
F10T C2T F7T 101.7(9) . . ?
F4T C2T F7T 104.2(9) . . ?
F6T C2T F7T 31.8(6) . . ?
F10T C2T F5T 108.4(8) . . ?
F4T C2T F5T 27.6(5) . . ?
F6T C2T F5T 94.0(7) . . ?
F7T C2T F5T 113.8(8) . . ?
F10T C2T F9T 21.5(5) . . ?
F4T C2T F9T 115.3(9) . . ?
F6T C2T F9T 96.2(8) . . ?
F7T C2T F9T 119.4(9) . . ?
F5T C2T F9T 89.0(6) . . ?
F10T C2T F8T 116.2(10) . . ?
F4T C2T F8T 101.9(9) . . ?
F6T C2T F8T 56.6(8) . . ?
F7T C2T F8T 25.0(7) . . ?
F5T C2T F8T 122.1(8) . . ?
F9T C2T F8T 137.2(9) . . ?
F10T C2T S2T 109.5(7) . . ?
F4T C2T S2T 97.3(7) . . ?
F6T C2T S2T 137.3(8) . . ?
F7T C2T S2T 105.7(8) . . ?
F5T C2T S2T 116.7(6) . . ?
F9T C2T S2T 112.3(6) . . ?
F8T C2T S2T 81.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.42
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.089