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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60.50 H55 Cl F12 N8 O4.50 P2 Ru2 S2'
_chemical_formula_weight         1557.77
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   37.5718(9)
_cell_length_b                   10.8548(2)
_cell_length_c                   16.9834(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.393(4)
_cell_angle_gamma                90.00
_cell_volume                     6357.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    10100
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      62.55

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3140
_exptl_absorpt_coefficient_mu    6.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1936
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      160(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            54163
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         62.55
_reflns_number_total             10100
_reflns_number_gt                9935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0661P)²+14.6601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_number_reflns         10100
_refine_ls_number_parameters     833
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.621330(9) 0.46627(3) 0.54082(2) 0.02572(10) Uani 1 1 d . . .
Ru1A Ru 0.638268(9) 0.53377(3) 0.07955(2) 0.02902(10) Uani 1 1 d . . .
S1 S 0.66977(3) 0.44271(10) 0.67906(7) 0.0274(2) Uani 1 1 d . . .
P1 P 0.53322(4) -0.01161(13) 0.34624(10) 0.0440(3) Uani 1 1 d . . .
P1A P 0.67934(4) -0.00656(13) 0.74988(10) 0.0471(3) Uani 1 1 d . . .
S1A S 0.64708(4) 0.38096(13) -0.00704(8) 0.0384(3) Uani 1 1 d . . .
F1 F 0.48790(9) 0.0161(4) 0.2963(2) 0.0585(9) Uani 1 1 d . . .
F5 F 0.52894(11) 0.0190(4) 0.4338(2) 0.0661(10) Uani 1 1 d . . .
F3 F 0.53559(16) -0.0499(6) 0.2588(3) 0.1011(18) Uani 1 1 d . . .
F6 F 0.57796(9) -0.0417(4) 0.3981(3) 0.0706(11) Uani 1 1 d . . .
O1 O 0.65878(9) 0.5808(3) 0.5118(2) 0.0340(8) Uani 1 1 d . . .
N1 N 0.57983(11) 0.3822(4) 0.5710(2) 0.0285(8) Uani 1 1 d . . .
C5 C 0.55681(12) 0.4598(5) 0.5932(3) 0.0296(9) Uani 1 1 d . . .
N2 N 0.59650(10) 0.6169(4) 0.5721(2) 0.0275(8) Uani 1 1 d . . .
C2 C 0.54513(15) 0.2115(5) 0.5946(4) 0.0376(12) Uani 1 1 d . . .
H2 H 0.5416 0.1248 0.5946 0.045 Uiso 1 1 calc R . .
F1A F 0.71297(12) 0.0662(4) 0.7352(3) 0.0880(15) Uani 1 1 d . . .
N3 N 0.58449(10) 0.4818(4) 0.4134(2) 0.0321(9) Uani 1 1 d U . .
N4 N 0.63663(12) 0.3100(4) 0.4903(3) 0.0365(10) Uani 1 1 d . . .
C6 C 0.56475(13) 0.5919(5) 0.5890(3) 0.0306(10) Uani 1 1 d . . .
C4 C 0.52827(14) 0.4147(5) 0.6172(3) 0.0349(11) Uani 1 1 d . . .
H4 H 0.5129 0.4701 0.6337 0.042 Uiso 1 1 calc R . .
C10 C 0.60590(14) 0.7362(5) 0.5675(3) 0.0330(11) Uani 1 1 d . . .
H10 H 0.6278 0.7540 0.5547 0.040 Uiso 1 1 calc R . .
F3A F 0.64646(12) -0.0832(6) 0.7643(3) 0.0887(15) Uani 1 1 d . . .
F4 F 0.54216(13) 0.1276(4) 0.3362(4) 0.0915(17) Uani 1 1 d . . .
F2A F 0.67590(14) -0.0919(5) 0.6735(3) 0.0974(17) Uani 1 1 d . . .
F5A F 0.71192(13) -0.0945(6) 0.8138(3) 0.0973(17) Uani 1 1 d . . .
N3A N 0.67722(10) 0.4609(4) 0.1948(2) 0.0299(8) Uani 1 1 d . . .
N4A N 0.62913(10) 0.6471(4) 0.1675(2) 0.0268(8) Uani 1 1 d . . .
O1A O 0.59529(9) 0.4271(3) 0.0926(2) 0.0351(8) Uani 1 1 d . . .
N1A N 0.59989(12) 0.6327(4) -0.0215(2) 0.0374(10) Uani 1 1 d . . .
N2A N 0.67527(12) 0.6473(4) 0.0533(3) 0.0343(9) Uani 1 1 d . . .
C15A C 0.67109(12) 0.5029(4) 0.2642(3) 0.0269(10) Uani 1 1 d . . .
O2 O 0.71199(12) 0.6804(5) 0.5252(3) 0.0582(12) Uani 1 1 d . . .
C14A C 0.69178(14) 0.4517(5) 0.3465(3) 0.0377(11) Uani 1 1 d . . .
H14A H 0.6864 0.4781 0.3940 0.045 Uiso 1 1 calc R . .
C1 C 0.57349(15) 0.2602(5) 0.5717(3) 0.0341(11) Uani 1 1 d . . .
H1 H 0.5892 0.2055 0.5558 0.041 Uiso 1 1 calc R . .
C9 C 0.58530(16) 0.8323(5) 0.5804(4) 0.0440(13) Uani 1 1 d . . .
H9 H 0.5929 0.9150 0.5774 0.053 Uiso 1 1 calc R . .
C27 C 0.71317(13) 0.4236(5) 0.6605(3) 0.0319(10) Uani 1 1 d . . .
C17A C 0.63605(14) 0.6618(5) 0.3136(3) 0.0333(10) Uani 1 1 d . . .
H17A H 0.6470 0.6313 0.3707 0.040 Uiso 1 1 calc R . .
C30 C 0.64958(15) 0.5991(6) 0.7791(3) 0.0430(12) Uani 1 1 d . . .
H30A H 0.6240 0.5752 0.7365 0.064 Uiso 1 1 calc R . .
H30B H 0.6486 0.6843 0.7971 0.064 Uiso 1 1 calc R . .
H30C H 0.6569 0.5445 0.8290 0.064 Uiso 1 1 calc R . .
C16A C 0.64427(13) 0.6057(4) 0.2499(3) 0.0283(9) Uani 1 1 d . . .
C5A C 0.61599(17) 0.7211(5) -0.0534(3) 0.0419(12) Uani 1 1 d . . .
C18 C 0.6527(2) 0.1129(7) 0.4049(5) 0.069(2) Uani 1 1 d . . .
H18 H 0.6587 0.0474 0.3753 0.083 Uiso 1 1 calc R . .
C22 C 0.72091(14) 0.4909(5) 0.5991(3) 0.0403(13) Uani 1 1 d . . .
C11 C 0.55927(14) 0.5729(5) 0.3783(3) 0.0394(12) Uani 1 1 d U . .
H11 H 0.5564 0.6351 0.4147 0.047 Uiso 1 1 calc R . .
C21 C 0.69613(14) 0.5924(6) 0.5430(3) 0.0388(12) Uani 1 1 d . . .
C13 C 0.54150(18) 0.4912(7) 0.2373(4) 0.0600(18) Uani 1 1 d . . .
H13 H 0.5265 0.4939 0.1772 0.072 Uiso 1 1 calc R . .
C26 C 0.73824(16) 0.3329(5) 0.7085(4) 0.0456(13) Uani 1 1 d . . .
H26 H 0.7327 0.2903 0.7512 0.055 Uiso 1 1 calc R . .
C15 C 0.58964(15) 0.3952(5) 0.3601(3) 0.0389(12) Uani 1 1 d . . .
C11A C 0.70578(14) 0.3782(5) 0.2087(3) 0.0361(11) Uani 1 1 d . . .
H11A H 0.7115 0.3530 0.1614 0.043 Uiso 1 1 calc R . .
C14 C 0.5673(2) 0.4001(7) 0.2716(4) 0.0572(17) Uani 1 1 d . . .
H14 H 0.5704 0.3382 0.2354 0.069 Uiso 1 1 calc R . .
C20A C 0.60562(14) 0.7457(5) 0.1491(3) 0.0340(11) Uani 1 1 d . . .
H20A H 0.5950 0.7757 0.0919 0.041 Uiso 1 1 calc R . .
C25 C 0.77139(18) 0.3036(7) 0.6950(5) 0.0603(18) Uani 1 1 d . . .
H25 H 0.7885 0.2411 0.7281 0.072 Uiso 1 1 calc R . .
C28 C 0.67941(13) 0.5887(5) 0.7398(3) 0.0312(10) Uani 1 1 d . . .
H28 H 0.6761 0.6591 0.6995 0.037 Uiso 1 1 calc R . .
C3 C 0.52192(15) 0.2898(5) 0.6175(4) 0.0390(12) Uani 1 1 d . . .
H3 H 0.5020 0.2583 0.6331 0.047 Uiso 1 1 calc R . .
C1A C 0.56100(16) 0.6299(6) -0.0486(3) 0.0449(13) Uani 1 1 d . . .
H1A H 0.5496 0.5699 -0.0251 0.054 Uiso 1 1 calc R . .
C12 C 0.53704(16) 0.5805(6) 0.2904(3) 0.0464(14) Uani 1 1 d . . .
H12 H 0.5192 0.6461 0.2674 0.056 Uiso 1 1 calc R . .
C16 C 0.61864(15) 0.3001(6) 0.4036(4) 0.0429(13) Uani 1 1 d . . .
C18A C 0.61166(15) 0.7633(5) 0.2934(3) 0.0382(12) Uani 1 1 d . . .
H18A H 0.6057 0.8033 0.3365 0.046 Uiso 1 1 calc R . .
C19A C 0.59623(15) 0.8053(5) 0.2102(3) 0.0374(11) Uani 1 1 d . . .
H19A H 0.5793 0.8744 0.1949 0.045 Uiso 1 1 calc R . .
C25A C 0.67639(16) 0.0429(6) 0.0954(4) 0.0518(14) Uani 1 1 d . . .
H25A H 0.6947 -0.0181 0.0965 0.062 Uiso 1 1 calc R . .
C26A C 0.67228(16) 0.1490(5) 0.0479(4) 0.0450(13) Uani 1 1 d . . .
H26A H 0.6875 0.1603 0.0152 0.054 Uiso 1 1 calc R . .
C10A C 0.71421(15) 0.6460(6) 0.0912(3) 0.0421(12) Uani 1 1 d . . .
H10A H 0.7263 0.5901 0.1373 0.051 Uiso 1 1 calc R . .
F2 F 0.52314(12) -0.1519(4) 0.3570(4) 0.0831(14) Uani 1 1 d . . .
C12A C 0.72703(15) 0.3285(5) 0.2874(4) 0.0417(12) Uani 1 1 d . . .
H12A H 0.7468 0.2700 0.2935 0.050 Uiso 1 1 calc R . .
C27A C 0.64611(15) 0.2398(5) 0.0475(3) 0.0388(12) Uani 1 1 d . . .
C22A C 0.62208(14) 0.2223(5) 0.0921(3) 0.0341(11) Uani 1 1 d . . .
C23 C 0.75486(15) 0.4642(7) 0.5872(4) 0.0527(14) Uani 1 1 d . . .
H23 H 0.7616 0.5120 0.5483 0.063 Uiso 1 1 calc R . .
C2A C 0.53719(19) 0.7101(7) -0.1089(4) 0.0583(17) Uani 1 1 d . . .
H2A H 0.5099 0.7071 -0.1253 0.070 Uiso 1 1 calc R . .
C21A C 0.59112(15) 0.3110(5) 0.0936(3) 0.0370(12) Uani 1 1 d . . .
C13A C 0.71991(16) 0.3628(5) 0.3577(4) 0.0440(13) Uani 1 1 d . . .
H13A H 0.7338 0.3268 0.4124 0.053 Uiso 1 1 calc R . .
C7A C 0.68057(18) 0.8053(5) -0.0415(3) 0.0452(13) Uani 1 1 d . . .
H7A H 0.6683 0.8608 -0.0877 0.054 Uiso 1 1 calc R . .
F4A F 0.68371(19) 0.0680(7) 0.8328(5) 0.144(3) Uani 1 1 d . . .
C9A C 0.73762(18) 0.7213(6) 0.0667(4) 0.0508(14) Uani 1 1 d . . .
H9A H 0.7650 0.7178 0.0960 0.061 Uiso 1 1 calc R . .
C29 C 0.72087(15) 0.5903(5) 0.8092(3) 0.0416(12) Uani 1 1 d . . .
H29A H 0.7244 0.5205 0.8482 0.062 Uiso 1 1 calc R . .
H29B H 0.7252 0.6675 0.8416 0.062 Uiso 1 1 calc R . .
H29C H 0.7394 0.5840 0.7820 0.062 Uiso 1 1 calc R . .
C20 C 0.66042(16) 0.2178(6) 0.5333(4) 0.0472(14) Uani 1 1 d . . .
H20 H 0.6715 0.2212 0.5942 0.057 Uiso 1 1 calc R . .
C6A C 0.65839(17) 0.7274(5) -0.0143(3) 0.0374(11) Uani 1 1 d . . .
C8 C 0.55339(16) 0.8069(5) 0.5979(4) 0.0479(14) Uani 1 1 d . . .
H8 H 0.5385 0.8723 0.6066 0.057 Uiso 1 1 calc R . .
C23A C 0.62585(17) 0.1134(6) 0.1366(4) 0.0469(13) Uani 1 1 d . . .
H23A H 0.6090 0.0978 0.1649 0.056 Uiso 1 1 calc R . .
F6A F 0.64728(15) 0.0775(6) 0.6878(5) 0.130(3) Uani 1 1 d . . .
C7 C 0.54291(15) 0.6858(5) 0.6028(4) 0.0404(12) Uani 1 1 d . . .
H7 H 0.5210 0.6673 0.6154 0.049 Uiso 1 1 calc R . .
C24 C 0.77899(18) 0.3671(8) 0.6325(5) 0.066(2) Uani 1 1 d . . .
H24 H 0.8007 0.3446 0.6202 0.079 Uiso 1 1 calc R . .
C17 C 0.62683(19) 0.2034(7) 0.3597(4) 0.0587(17) Uani 1 1 d . . .
H17 H 0.6147 0.1997 0.2988 0.070 Uiso 1 1 calc R . .
C8A C 0.72074(18) 0.8017(6) -0.0007(4) 0.0488(14) Uani 1 1 d . . .
H8A H 0.7363 0.8538 -0.0190 0.059 Uiso 1 1 calc R . .
C4A C 0.5932(2) 0.8019(7) -0.1167(4) 0.0574(16) Uani 1 1 d . . .
H4A H 0.6049 0.8611 -0.1401 0.069 Uiso 1 1 calc R . .
C3A C 0.5533(2) 0.7956(7) -0.1455(4) 0.0655(19) Uani 1 1 d . . .
H3A H 0.5372 0.8489 -0.1896 0.079 Uiso 1 1 calc R . .
C19 C 0.66971(18) 0.1180(7) 0.4937(5) 0.0609(18) Uani 1 1 d . . .
H19 H 0.6871 0.0557 0.5263 0.073 Uiso 1 1 calc R . .
O2A O 0.56189(11) 0.2624(4) 0.0979(3) 0.0463(9) Uani 1 1 d . . .
C24A C 0.65348(17) 0.0264(6) 0.1412(4) 0.0529(14) Uani 1 1 d . . .
H24A H 0.6567 -0.0448 0.1759 0.063 Uiso 1 1 calc R . .
C28A C 0.60694(18) 0.3615(7) -0.1143(4) 0.0511(15) Uani 1 1 d . . .
H28A H 0.6022 0.4439 -0.1429 0.061 Uiso 1 1 calc R . .
C29A C 0.5689(2) 0.3199(7) -0.1116(4) 0.0622(18) Uani 1 1 d . . .
H29D H 0.5719 0.2364 -0.0879 0.093 Uiso 1 1 calc R . .
H29E H 0.5487 0.3202 -0.1698 0.093 Uiso 1 1 calc R . .
H29F H 0.5617 0.3762 -0.0753 0.093 Uiso 1 1 calc R . .
C30A C 0.6203(2) 0.2760(8) -0.1681(4) 0.0667(19) Uani 1 1 d . . .
H30D H 0.6441 0.3089 -0.1710 0.100 Uiso 1 1 calc R . .
H30E H 0.6000 0.2701 -0.2261 0.100 Uiso 1 1 calc R . .
H30F H 0.6255 0.1941 -0.1417 0.100 Uiso 1 1 calc R . .
O3 O 0.5000 0.4357(7) 0.0000 0.0627(18) Uani 1 2 d S . .
H3B H 0.5161(19) 0.396(6) 0.032(4) 0.043(17) Uiso 1 1 d . . .
C31A C 0.5000 1.097(8) 0.0000 0.292(4) Uani 0.50 2 d SPU . 1
C31 C 0.5000 0.868(9) 0.0000 0.292(4) Uani 0.50 2 d SP . 2
Cl1 Cl 0.4642(3) 0.9788(8) 0.0092(5) 0.292(4) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.040(4) . ?
Ru1 N2 2.054(4) . ?
Ru1 N3 2.061(4) . ?
Ru1 O1 2.078(3) . ?
Ru1 N4 2.082(4) . ?
Ru1 S1 2.3446(11) . ?
Ru1A N2A 2.036(4) . ?
Ru1A N1A 2.052(4) . ?
Ru1A N4A 2.066(4) . ?
Ru1A O1A 2.069(3) . ?
Ru1A N3A 2.079(4) . ?
Ru1A S1A 2.3260(13) . ?
S1 C27 1.791(4) . ?
S1 C28 1.847(5) . ?
P1 F4 1.572(4) . ?
P1 F3 1.579(5) . ?
P1 F6 1.591(4) . ?
P1 F5 1.592(4) . ?
P1 F2 1.597(4) . ?
P1 F1 1.601(3) . ?
P1A F6A 1.545(5) . ?
P1A F2A 1.557(5) . ?
P1A F4A 1.576(6) . ?
P1A F3A 1.587(4) . ?
P1A F5A 1.591(5) . ?
P1A F1A 1.592(4) . ?
S1A C27A 1.799(6) . ?
S1A C28A 1.859(6) . ?
O1 C21 1.294(6) . ?
N1 C1 1.346(7) . ?
N1 C5 1.363(6) . ?
C5 C4 1.380(7) . ?
C5 C6 1.472(7) . ?
N2 C10 1.353(7) . ?
N2 C6 1.360(6) . ?
C2 C1 1.376(7) . ?
C2 C3 1.380(8) . ?
N3 C11 1.335(7) . ?
N3 C15 1.371(7) . ?
N4 C20 1.348(8) . ?
N4 C16 1.358(7) . ?
C6 C7 1.386(7) . ?
C4 C3 1.377(8) . ?
C10 C9 1.368(8) . ?
N3A C11A 1.346(7) . ?
N3A C15A 1.365(6) . ?
N4A C20A 1.344(6) . ?
N4A C16A 1.361(6) . ?
O1A C21A 1.270(7) . ?
N1A C1A 1.347(7) . ?
N1A C5A 1.357(7) . ?
N2A C10A 1.344(7) . ?
N2A C6A 1.377(7) . ?
C15A C14A 1.416(7) . ?
C15A C16A 1.457(7) . ?
O2 C21 1.226(7) . ?
C14A C13A 1.387(8) . ?
C9 C8 1.372(9) . ?
C27 C26 1.383(8) . ?
C27 C22 1.394(8) . ?
C17A C16A 1.380(7) . ?
C17A C18A 1.386(8) . ?
C30 C28 1.519(7) . ?
C5A C4A 1.388(8) . ?
C5A C6A 1.464(8) . ?
C18 C17 1.380(11) . ?
C18 C19 1.386(11) . ?
C22 C23 1.399(7) . ?
C22 C21 1.511(8) . ?
C11 C12 1.394(8) . ?
C13 C14 1.344(10) . ?
C13 C12 1.378(9) . ?
C26 C25 1.390(8) . ?
C15 C14 1.401(8) . ?
C15 C16 1.470(9) . ?
C11A C12A 1.366(8) . ?
C20A C19A 1.382(7) . ?
C25 C24 1.388(11) . ?
C28 C29 1.535(7) . ?
C1A C2A 1.371(9) . ?
C16 C17 1.392(8) . ?
C18A C19A 1.375(8) . ?
C25A C26A 1.379(9) . ?
C25A C24A 1.383(9) . ?
C26A C27A 1.390(8) . ?
C10A C9A 1.381(8) . ?
C12A C13A 1.375(8) . ?
C27A C22A 1.402(8) . ?
C22A C23A 1.380(8) . ?
C22A C21A 1.518(7) . ?
C23 C24 1.404(11) . ?
C2A C3A 1.384(11) . ?
C21A O2A 1.246(6) . ?
C7A C6A 1.389(8) . ?
C7A C8A 1.389(9) . ?
C9A C8A 1.377(9) . ?
C20 C19 1.391(9) . ?
C8 C7 1.384(8) . ?
C23A C24A 1.383(9) . ?
C4A C3A 1.381(10) . ?
C28A C29A 1.515(9) . ?
C28A C30A 1.520(9) . ?
C31A Cl1 1.91(6) 2_655 ?
C31A Cl1 1.91(6) . ?
C31 Cl1 1.85(6) 2_655 ?
C31 Cl1 1.85(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 79.64(15) . . ?
N1 Ru1 N3 92.22(15) . . ?
N2 Ru1 N3 91.25(15) . . ?
N1 Ru1 O1 169.83(15) . . ?
N2 Ru1 O1 90.31(14) . . ?
N3 Ru1 O1 86.43(14) . . ?
N1 Ru1 N4 95.90(16) . . ?
N2 Ru1 N4 169.43(16) . . ?
N3 Ru1 N4 79.29(18) . . ?
O1 Ru1 N4 93.76(15) . . ?
N1 Ru1 S1 93.80(11) . . ?
N2 Ru1 S1 94.55(10) . . ?
N3 Ru1 S1 172.29(10) . . ?
O1 Ru1 S1 88.47(10) . . ?
N4 Ru1 S1 95.30(13) . . ?
N2A Ru1A N1A 79.29(17) . . ?
N2A Ru1A N4A 97.00(15) . . ?
N1A Ru1A N4A 91.69(16) . . ?
N2A Ru1A O1A 172.86(15) . . ?
N1A Ru1A O1A 93.63(16) . . ?
N4A Ru1A O1A 83.99(14) . . ?
N2A Ru1A N3A 98.63(16) . . ?
N1A Ru1A N3A 169.83(17) . . ?
N4A Ru1A N3A 78.63(15) . . ?
O1A Ru1A N3A 88.50(14) . . ?
N2A Ru1A S1A 90.70(12) . . ?
N1A Ru1A S1A 94.24(12) . . ?
N4A Ru1A S1A 171.05(11) . . ?
O1A Ru1A S1A 88.94(10) . . ?
N3A Ru1A S1A 95.75(12) . . ?
C27 S1 C28 102.0(2) . . ?
C27 S1 Ru1 103.60(16) . . ?
C28 S1 Ru1 111.58(15) . . ?
F4 P1 F3 93.2(3) . . ?
F4 P1 F6 91.9(2) . . ?
F3 P1 F6 91.4(3) . . ?
F4 P1 F5 90.4(3) . . ?
F3 P1 F5 176.1(3) . . ?
F6 P1 F5 90.1(2) . . ?
F4 P1 F2 178.4(2) . . ?
F3 P1 F2 87.8(3) . . ?
F6 P1 F2 89.3(2) . . ?
F5 P1 F2 88.6(3) . . ?
F4 P1 F1 89.4(2) . . ?
F3 P1 F1 89.8(2) . . ?
F6 P1 F1 178.2(3) . . ?
F5 P1 F1 88.59(19) . . ?
F2 P1 F1 89.4(2) . . ?
F6A P1A F2A 89.9(4) . . ?
F6A P1A F4A 94.8(4) . . ?
F2A P1A F4A 174.4(4) . . ?
F6A P1A F3A 88.4(3) . . ?
F2A P1A F3A 90.3(3) . . ?
F4A P1A F3A 86.7(3) . . ?
F6A P1A F5A 179.2(3) . . ?
F2A P1A F5A 90.0(3) . . ?
F4A P1A F5A 85.3(4) . . ?
F3A P1A F5A 90.9(3) . . ?
F6A P1A F1A 93.0(3) . . ?
F2A P1A F1A 88.4(3) . . ?
F4A P1A F1A 94.5(4) . . ?
F3A P1A F1A 178.1(3) . . ?
F5A P1A F1A 87.8(3) . . ?
C27A S1A C28A 103.5(3) . . ?
C27A S1A Ru1A 104.16(17) . . ?
C28A S1A Ru1A 115.9(2) . . ?
C21 O1 Ru1 133.4(3) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Ru1 126.7(3) . . ?
C5 N1 Ru1 115.1(3) . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.8(4) . . ?
C10 N2 C6 118.3(4) . . ?
C10 N2 Ru1 126.2(3) . . ?
C6 N2 Ru1 115.0(3) . . ?
C1 C2 C3 119.3(5) . . ?
C11 N3 C15 118.3(4) . . ?
C11 N3 Ru1 126.3(3) . . ?
C15 N3 Ru1 115.2(3) . . ?
C20 N4 C16 117.8(5) . . ?
C20 N4 Ru1 127.8(4) . . ?
C16 N4 Ru1 114.3(4) . . ?
N2 C6 C7 121.1(5) . . ?
N2 C6 C5 114.6(4) . . ?
C7 C6 C5 124.3(4) . . ?
C3 C4 C5 120.5(5) . . ?
N2 C10 C9 122.9(5) . . ?
C11A N3A C15A 117.8(4) . . ?
C11A N3A Ru1A 129.3(3) . . ?
C15A N3A Ru1A 112.8(3) . . ?
C20A N4A C16A 118.0(4) . . ?
C20A N4A Ru1A 126.1(3) . . ?
C16A N4A Ru1A 115.1(3) . . ?
C21A O1A Ru1A 131.5(3) . . ?
C1A N1A C5A 118.3(5) . . ?
C1A N1A Ru1A 125.5(4) . . ?
C5A N1A Ru1A 115.3(3) . . ?
C10A N2A C6A 117.4(5) . . ?
C10A N2A Ru1A 126.6(4) . . ?
C6A N2A Ru1A 115.9(3) . . ?
N3A C15A C14A 120.4(4) . . ?
N3A C15A C16A 117.0(4) . . ?
C14A C15A C16A 122.5(4) . . ?
C13A C14A C15A 119.9(5) . . ?
N1 C1 C2 122.7(5) . . ?
C10 C9 C8 118.7(5) . . ?
C26 C27 C22 121.2(5) . . ?
C26 C27 S1 115.6(4) . . ?
C22 C27 S1 123.1(4) . . ?
C16A C17A C18A 119.3(5) . . ?
N4A C16A C17A 121.9(4) . . ?
N4A C16A C15A 113.8(4) . . ?
C17A C16A C15A 124.2(4) . . ?
N1A C5A C4A 121.3(6) . . ?
N1A C5A C6A 115.4(5) . . ?
C4A C5A C6A 123.2(6) . . ?
C17 C18 C19 119.8(6) . . ?
C27 C22 C23 118.2(5) . . ?
C27 C22 C21 126.4(4) . . ?
C23 C22 C21 115.4(5) . . ?
N3 C11 C12 122.7(5) . . ?
O2 C21 O1 121.9(5) . . ?
O2 C21 C22 119.0(5) . . ?
O1 C21 C22 119.0(5) . . ?
C14 C13 C12 119.2(5) . . ?
C27 C26 C25 120.7(6) . . ?
N3 C15 C14 120.0(6) . . ?
N3 C15 C16 114.8(4) . . ?
C14 C15 C16 125.1(5) . . ?
N3A C11A C12A 123.4(5) . . ?
C13 C14 C15 121.0(6) . . ?
N4A C20A C19A 122.6(5) . . ?
C24 C25 C26 118.8(7) . . ?
C30 C28 C29 111.3(4) . . ?
C30 C28 S1 107.1(4) . . ?
C29 C28 S1 110.6(3) . . ?
C4 C3 C2 118.4(5) . . ?
N1A C1A C2A 122.6(6) . . ?
C13 C12 C11 118.8(6) . . ?
N4 C16 C17 121.4(6) . . ?
N4 C16 C15 116.1(5) . . ?
C17 C16 C15 122.5(5) . . ?
C19A C18A C17A 119.0(5) . . ?
C18A C19A C20A 119.2(5) . . ?
C26A C25A C24A 119.1(6) . . ?
C25A C26A C27A 120.7(5) . . ?
N2A C10A C9A 123.5(6) . . ?
C11A C12A C13A 120.2(5) . . ?
C26A C27A C22A 120.5(5) . . ?
C26A C27A S1A 116.6(4) . . ?
C22A C27A S1A 122.9(4) . . ?
C23A C22A C27A 117.6(5) . . ?
C23A C22A C21A 116.5(5) . . ?
C27A C22A C21A 125.8(5) . . ?
C22 C23 C24 120.3(6) . . ?
C1A C2A C3A 119.3(6) . . ?
O2A C21A O1A 122.5(5) . . ?
O2A C21A C22A 115.5(5) . . ?
O1A C21A C22A 121.9(5) . . ?
C12A C13A C14A 118.0(5) . . ?
C6A C7A C8A 119.6(5) . . ?
C8A C9A C10A 119.2(6) . . ?
N4 C20 C19 123.8(6) . . ?
N2A C6A C7A 121.5(5) . . ?
N2A C6A C5A 114.0(5) . . ?
C7A C6A C5A 124.4(5) . . ?
C9 C8 C7 119.8(5) . . ?
C22A C23A C24A 121.8(6) . . ?
C8 C7 C6 119.1(5) . . ?
C25 C24 C23 120.5(6) . . ?
C18 C17 C16 119.6(6) . . ?
C9A C8A C7A 118.9(5) . . ?
C3A C4A C5A 119.5(6) . . ?
C4A C3A C2A 118.8(6) . . ?
C18 C19 C20 117.4(7) . . ?
C23A C24A C25A 120.1(6) . . ?
C29A C28A C30A 112.1(6) . . ?
C29A C28A S1A 114.3(4) . . ?
C30A C28A S1A 109.0(5) . . ?
Cl1 C31A Cl1 95(4) 2_655 . ?
Cl1 C31 Cl1 99(4) 2_655 . ?
C31 Cl1 C31A 83(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        62.55
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 990972'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_new

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 F6 N4 O3.50 P Ru S'
_chemical_formula_weight         777.66
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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           Tetragonal
_symmetry_space_group_name_H-M   'P41 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.4645(5)
_cell_length_b                   9.4645(5)
_cell_length_c                   68.310(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6119.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      62.58

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     1.54184
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            16030
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         62.58
_reflns_number_total             4881
_reflns_number_gt                4782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+79.1633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     420
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57455(4) 0.95080(4) 0.058175(5) 0.04262(9) Uani 1 1 d . . .
S1 S 0.67603(13) 1.15121(14) 0.067308(15) 0.0438(3) Uani 1 1 d . . .
O1 O 0.4938(4) 1.0479(4) 0.03308(4) 0.0550(10) Uani 1 1 d . . .
N3 N 0.7498(5) 0.8722(5) 0.04286(5) 0.0508(12) Uani 1 1 d U . .
N4 N 0.4893(5) 0.7634(4) 0.04586(5) 0.0521(12) Uani 1 1 d U . .
N2 N 0.6195(4) 0.8506(4) 0.08385(5) 0.0394(10) Uani 1 1 d U . .
C27 C 0.7466(6) 1.2277(5) 0.04519(7) 0.0498(15) Uani 1 1 d . . .
N1 N 0.3873(4) 0.9840(4) 0.07301(5) 0.0448(10) Uani 1 1 d U . .
C7 C 0.5184(6) 0.7719(6) 0.11442(6) 0.0525(16) Uani 1 1 d . . .
H7 H 0.4405 0.7663 0.1232 0.063 Uiso 1 1 calc R . .
C10 C 0.7397(6) 0.7856(5) 0.08915(7) 0.0501(14) Uani 1 1 d U . .
H10 H 0.8155 0.7857 0.0800 0.060 Uiso 1 1 calc R . .
C8 C 0.6477(7) 0.7133(6) 0.11926(7) 0.0583(17) Uani 1 1 d . . .
H8 H 0.6590 0.6676 0.1315 0.070 Uiso 1 1 calc R . .
C9 C 0.7611(6) 0.7204(6) 0.10647(7) 0.0533(16) Uani 1 1 d . . .
H9 H 0.8503 0.6809 0.1098 0.064 Uiso 1 1 calc R . .
C23 C 0.7596(6) 1.2690(6) 0.01086(7) 0.0592(16) Uani 1 1 d U . .
H23 H 0.7180 1.2643 -0.0018 0.071 Uiso 1 1 calc R . .
C5 C 0.3792(6) 0.9124(5) 0.09042(6) 0.0469(14) Uani 1 1 d . . .
C26 C 0.8718(5) 1.2986(6) 0.04720(7) 0.0546(16) Uani 1 1 d . . .
H26 H 0.9084 1.3156 0.0599 0.066 Uiso 1 1 calc R . .
O2 O 0.4808(5) 1.1861(5) 0.00737(5) 0.0882(16) Uani 1 1 d . . .
C24 C 0.8901(7) 1.3301(6) 0.01280(8) 0.0666(17) Uani 1 1 d U . .
H24 H 0.9404 1.3608 0.0015 0.080 Uiso 1 1 calc R . .
C21 C 0.5503(7) 1.1448(5) 0.02226(6) 0.0586(15) Uani 1 1 d U . .
C6 C 0.5056(4) 0.8387(4) 0.09654(6) 0.0352(12) Uani 1 1 d . . .
P1 P 0.13285(16) 0.51012(17) 0.089908(19) 0.0579(4) Uani 1 1 d . . .
F1 F 0.2876(3) 0.5720(4) 0.08774(5) 0.0746(11) Uani 1 1 d . . .
F4 F 0.1583(4) 0.4192(4) 0.07037(4) 0.0770(11) Uani 1 1 d . . .
F2 F 0.1939(4) 0.3789(4) 0.10213(4) 0.0700(11) Uani 1 1 d . . .
F3 F 0.1093(4) 0.5989(4) 0.10946(4) 0.0822(12) Uani 1 1 d . . .
F5 F -0.0217(3) 0.4438(4) 0.09193(5) 0.0863(12) Uani 1 1 d . . .
F6 F 0.0718(4) 0.6373(4) 0.07723(5) 0.0902(13) Uani 1 1 d . . .
O3 O 0.7961(4) 1.1437(4) 0.08109(4) 0.0525(11) Uani 1 1 d . . .
C13 C 0.9624(8) 0.7491(8) 0.02088(9) 0.0887(17) Uani 1 1 d . . .
H13 H 1.0372 0.7041 0.0140 0.106 Uiso 1 1 calc R . .
C19 C 0.3155(8) 0.5906(7) 0.03956(7) 0.081(2) Uani 1 1 d . . .
H19 H 0.2215 0.5584 0.0415 0.097 Uiso 1 1 calc R . .
C14 C 0.8305(7) 0.6978(7) 0.02068(8) 0.084(2) Uani 1 1 d U . .
H14 H 0.8085 0.6193 0.0126 0.101 Uiso 1 1 calc R . .
C25 C 0.9468(6) 1.3465(7) 0.03084(8) 0.0756(19) Uani 1 1 d . . .
H25 H 1.0365 1.3900 0.0324 0.091 Uiso 1 1 calc R . .
C15 C 0.7255(7) 0.7580(6) 0.03218(7) 0.0661(16) Uani 1 1 d U . .
C20 C 0.3631(6) 0.7122(6) 0.04845(7) 0.0582(15) Uani 1 1 d U . .
H20 H 0.3005 0.7613 0.0569 0.070 Uiso 1 1 calc R . .
C18 C 0.4078(7) 0.5166(6) 0.02770(7) 0.0745(17) Uani 1 1 d U . .
H18 H 0.3809 0.4305 0.0216 0.089 Uiso 1 1 calc R . .
C12 C 0.9836(7) 0.8699(8) 0.03151(9) 0.0887(17) Uani 1 1 d U . .
H12 H 1.0725 0.9164 0.0311 0.106 Uiso 1 1 calc R . .
C11 C 0.8778(6) 0.9230(7) 0.04261(8) 0.0709(18) Uani 1 1 d U . .
H11 H 0.8980 1.0020 0.0507 0.085 Uiso 1 1 calc R . .
C16 C 0.5846(7) 0.6924(6) 0.03377(6) 0.0625(16) Uani 1 1 d U . .
C17 C 0.5398(7) 0.5731(6) 0.02516(7) 0.0733(17) Uani 1 1 d U . .
H17 H 0.6037 0.5247 0.0168 0.088 Uiso 1 1 calc R . .
C30 C 0.5206(6) 1.2580(6) 0.09733(7) 0.0599(18) Uani 1 1 d . . .
H30A H 0.4681 1.1689 0.0979 0.090 Uiso 1 1 calc R . .
H30B H 0.4613 1.3348 0.1024 0.090 Uiso 1 1 calc R . .
H30C H 0.6063 1.2504 0.1053 0.090 Uiso 1 1 calc R . .
C29 C 0.6293(6) 1.4362(5) 0.07512(7) 0.0544(15) Uani 1 1 d . . .
H29A H 0.7205 1.4348 0.0819 0.082 Uiso 1 1 calc R . .
H29B H 0.5671 1.5058 0.0813 0.082 Uiso 1 1 calc R . .
H29C H 0.6437 1.4616 0.0614 0.082 Uiso 1 1 calc R . .
C28 C 0.5608(6) 1.2887(5) 0.07634(6) 0.0434(13) Uani 1 1 d . . .
H28 H 0.4728 1.2891 0.0682 0.052 Uiso 1 1 calc R . .
C22 C 0.6857(6) 1.2136(6) 0.02669(7) 0.0563(15) Uani 1 1 d U . .
C4 C 0.2549(6) 0.9174(6) 0.10087(7) 0.0586(17) Uani 1 1 d . . .
H4 H 0.2486 0.8686 0.1130 0.070 Uiso 1 1 calc R . .
C2 C 0.1519(6) 1.0708(6) 0.07741(9) 0.0676(18) Uani 1 1 d . . .
H2 H 0.0760 1.1289 0.0732 0.081 Uiso 1 1 calc R . .
C1 C 0.2748(6) 1.0649(7) 0.06689(8) 0.0647(15) Uani 1 1 d U . .
H1 H 0.2827 1.1177 0.0551 0.078 Uiso 1 1 calc R . .
C3 C 0.1396(6) 0.9916(6) 0.09415(8) 0.0604(17) Uani 1 1 d . . .
H3 H 0.0524 0.9880 0.1010 0.072 Uiso 1 1 calc R . .
O4 O 0.2148(10) 1.1929(10) 0.01414(15) 0.101(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.039(3) . ?
Ru1 N1 2.066(4) . ?
Ru1 O1 2.089(3) . ?
Ru1 N3 2.098(4) . ?
Ru1 N4 2.123(4) . ?
Ru1 S1 2.2157(13) . ?
S1 O3 1.478(3) . ?
S1 C27 1.804(5) . ?
S1 C28 1.806(5) . ?
O1 C21 1.294(6) . ?
N3 C11 1.303(8) . ?
N3 C15 1.324(7) . ?
N4 C20 1.301(7) . ?
N4 C16 1.395(7) . ?
N2 C10 1.343(6) . ?
N2 C6 1.388(5) . ?
C27 C26 1.368(7) . ?
C27 C22 1.395(7) . ?
N1 C5 1.371(6) . ?
N1 C1 1.376(7) . ?
C7 C6 1.381(6) . ?
C7 C8 1.384(8) . ?
C10 C9 1.350(7) . ?
C8 C9 1.385(8) . ?
C23 C24 1.370(9) . ?
C23 C22 1.390(7) . ?
C5 C4 1.376(7) . ?
C5 C6 1.447(6) . ?
C26 C25 1.399(8) . ?
O2 C21 1.273(6) . ?
C24 C25 1.353(8) . ?
C21 C22 1.469(8) . ?
P1 F1 1.585(4) . ?
P1 F6 1.591(4) . ?
P1 F3 1.594(3) . ?
P1 F5 1.598(4) . ?
P1 F2 1.604(4) . ?
P1 F4 1.606(3) . ?
C13 C14 1.340(10) . ?
C13 C12 1.369(10) . ?
C19 C20 1.377(8) . ?
C19 C18 1.382(9) . ?
C14 C15 1.389(9) . ?
C15 C16 1.475(9) . ?
C18 C17 1.371(10) . ?
C12 C11 1.353(9) . ?
C16 C17 1.342(8) . ?
C30 C28 1.512(6) . ?
C29 C28 1.542(7) . ?
C4 C3 1.376(8) . ?
C2 C1 1.369(8) . ?
C2 C3 1.372(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 80.09(15) . . ?
N2 Ru1 O1 170.59(14) . . ?
N1 Ru1 O1 91.24(14) . . ?
N2 Ru1 N3 95.68(15) . . ?
N1 Ru1 N3 167.74(16) . . ?
O1 Ru1 N3 92.07(14) . . ?
N2 Ru1 N4 91.80(15) . . ?
N1 Ru1 N4 89.75(15) . . ?
O1 Ru1 N4 84.44(14) . . ?
N3 Ru1 N4 78.84(17) . . ?
N2 Ru1 S1 93.77(11) . . ?
N1 Ru1 S1 95.94(11) . . ?
O1 Ru1 S1 90.75(10) . . ?
N3 Ru1 S1 95.82(12) . . ?
N4 Ru1 S1 172.64(11) . . ?
O3 S1 C27 105.5(2) . . ?
O3 S1 C28 106.4(2) . . ?
C27 S1 C28 102.8(2) . . ?
O3 S1 Ru1 118.13(16) . . ?
C27 S1 Ru1 105.57(17) . . ?
C28 S1 Ru1 116.80(17) . . ?
C21 O1 Ru1 129.0(3) . . ?
C11 N3 C15 117.1(5) . . ?
C11 N3 Ru1 127.6(4) . . ?
C15 N3 Ru1 115.3(4) . . ?
C20 N4 C16 119.7(5) . . ?
C20 N4 Ru1 127.3(4) . . ?
C16 N4 Ru1 113.0(4) . . ?
C10 N2 C6 116.9(4) . . ?
C10 N2 Ru1 128.5(3) . . ?
C6 N2 Ru1 114.4(3) . . ?
C26 C27 C22 119.7(5) . . ?
C26 C27 S1 115.7(4) . . ?
C22 C27 S1 124.6(4) . . ?
C5 N1 C1 119.7(4) . . ?
C5 N1 Ru1 113.5(3) . . ?
C1 N1 Ru1 126.8(3) . . ?
C6 C7 C8 118.2(5) . . ?
N2 C10 C9 124.9(5) . . ?
C7 C8 C9 121.0(5) . . ?
C10 C9 C8 117.3(5) . . ?
C24 C23 C22 122.5(5) . . ?
N1 C5 C4 118.7(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 125.0(4) . . ?
C27 C26 C25 121.2(5) . . ?
C25 C24 C23 119.6(5) . . ?
O2 C21 O1 117.4(5) . . ?
O2 C21 C22 118.6(5) . . ?
O1 C21 C22 123.9(4) . . ?
C7 C6 N2 121.4(4) . . ?
C7 C6 C5 123.3(4) . . ?
N2 C6 C5 115.0(4) . . ?
F1 P1 F6 90.3(2) . . ?
F1 P1 F3 90.72(19) . . ?
F6 P1 F3 90.4(2) . . ?
F1 P1 F5 178.5(2) . . ?
F6 P1 F5 90.7(2) . . ?
F3 P1 F5 90.39(19) . . ?
F1 P1 F2 90.12(19) . . ?
F6 P1 F2 178.3(2) . . ?
F3 P1 F2 91.28(18) . . ?
F5 P1 F2 88.9(2) . . ?
F1 P1 F4 88.95(19) . . ?
F6 P1 F4 90.44(19) . . ?
F3 P1 F4 179.1(2) . . ?
F5 P1 F4 89.92(19) . . ?
F2 P1 F4 87.90(18) . . ?
C14 C13 C12 116.4(6) . . ?
C20 C19 C18 118.4(6) . . ?
C13 C14 C15 120.8(6) . . ?
C24 C25 C26 119.3(5) . . ?
N3 C15 C14 121.5(6) . . ?
N3 C15 C16 117.4(5) . . ?
C14 C15 C16 121.1(5) . . ?
N4 C20 C19 123.5(5) . . ?
C17 C18 C19 116.9(5) . . ?
C11 C12 C13 119.9(7) . . ?
N3 C11 C12 123.9(6) . . ?
C17 C16 N4 117.4(6) . . ?
C17 C16 C15 127.4(6) . . ?
N4 C16 C15 115.2(5) . . ?
C16 C17 C18 124.1(6) . . ?
C30 C28 C29 109.3(4) . . ?
C30 C28 S1 109.7(3) . . ?
C29 C28 S1 112.3(4) . . ?
C23 C22 C27 117.4(5) . . ?
C23 C22 C21 116.5(4) . . ?
C27 C22 C21 126.1(5) . . ?
C5 C4 C3 121.5(5) . . ?
C1 C2 C3 119.2(5) . . ?
C2 C1 N1 121.4(5) . . ?
C2 C3 C4 119.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        62.58
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 990805'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 F6 N4 O3.50 P Ru S'
_chemical_formula_weight         777.66
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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           Tetragonal
_symmetry_space_group_name_H-M   'P43 21 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.4537(4)
_cell_length_b                   9.4537(4)
_cell_length_c                   68.322(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6106.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3907
_cell_measurement_theta_min      9.66
_cell_measurement_theta_max      58.07

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    6.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4663
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            8861
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         9.66
_diffrn_reflns_theta_max         58.07
_reflns_number_total             3907
_reflns_number_gt                3767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+155.5510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_number_reflns         3907
_refine_ls_number_parameters     414
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.1040
_refine_ls_wR_factor_ref         0.2255
_refine_ls_wR_factor_gt          0.2233
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.033
_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 0.45193(6) 0.07536(7) 0.058198(8) 0.03517(15) Uani 1 1 d . . .
S1 S 0.6519(2) 0.1763(2) 0.06740(2) 0.0382(6) Uani 1 1 d . . .
P1 P 0.0107(3) -0.3666(3) 0.08996(3) 0.0516(7) Uani 1 1 d . . .
F2 F -0.0788(6) -0.3432(6) 0.07027(6) 0.0715(19) Uani 1 1 d . . .
F1 F 0.0991(6) -0.3916(6) 0.10961(7) 0.0700(18) Uani 1 1 d . . .
N4 N 0.3713(8) 0.2528(9) 0.04281(8) 0.0549(12) Uani 1 1 d U . .
F3 F 0.0750(6) -0.2121(6) 0.08779(7) 0.0699(17) Uani 1 1 d . . .
F4 F -0.0595(7) -0.5211(6) 0.09201(7) 0.0783(19) Uani 1 1 d . . .
F6 F -0.1203(6) -0.3048(6) 0.10219(7) 0.0646(18) Uani 1 1 d . . .
C1 C 0.5643(10) -0.2253(9) 0.06682(12) 0.0500(10) Uani 1 1 d U . .
H1 H 0.6174 -0.2190 0.0551 0.060 Uiso 1 1 calc R . .
C10 C 0.2837(9) 0.2388(10) 0.08924(11) 0.0454(11) Uani 1 1 d U . .
H10 H 0.2812 0.3139 0.0800 0.054 Uiso 1 1 calc R . .
O3 O 0.6443(6) 0.2958(6) 0.08105(6) 0.0394(16) Uani 1 1 d . . .
C4 C 0.4198(10) -0.2429(9) 0.10092(11) 0.0465(7) Uani 1 1 d U . .
H4 H 0.3719 -0.2486 0.1131 0.056 Uiso 1 1 calc R . .
C9 C 0.2195(9) 0.2593(10) 0.10637(11) 0.0450(12) Uani 1 1 d U . .
H9 H 0.1800 0.3487 0.1096 0.054 Uiso 1 1 calc R . .
C2 C 0.5674(10) -0.3468(10) 0.07754(12) 0.0522(13) Uani 1 1 d U . .
H2 H 0.6226 -0.4244 0.0731 0.063 Uiso 1 1 calc R . .
N3 N 0.2658(8) -0.0113(8) 0.04584(9) 0.044(2) Uani 1 1 d U . .
C3 C 0.4941(10) -0.3588(10) 0.09424(12) 0.0495(12) Uani 1 1 d U . .
H3 H 0.4932 -0.4453 0.1013 0.059 Uiso 1 1 calc R . .
F5 F 0.1370(7) -0.4314(7) 0.07715(8) 0.090(2) Uani 1 1 d . . .
C7 C 0.2750(9) 0.0190(10) 0.11457(11) 0.0447(11) Uani 1 1 d U . .
H7 H 0.2755 -0.0576 0.1236 0.054 Uiso 1 1 calc R . .
C15 C 0.1921(10) 0.0855(11) 0.03393(12) 0.0553(10) Uani 1 1 d U . .
C5 C 0.4134(9) -0.1196(9) 0.09037(11) 0.0465(7) Uani 1 1 d U . .
C8 C 0.2120(9) 0.1468(10) 0.11936(11) 0.0442(11) Uani 1 1 d U . .
H8 H 0.1639 0.1572 0.1315 0.053 Uiso 1 1 calc R . .
N1 N 0.4840(8) -0.1104(6) 0.07296(8) 0.044(2) Uani 1 1 d U . .
N2 N 0.3507(6) 0.1214(7) 0.08412(7) 0.0298(17) Uani 1 1 d . . .
C17 C 0.1958(11) 0.3270(11) 0.02099(12) 0.0590(11) Uani 1 1 d U . .
H17 H 0.1128 0.3055 0.0137 0.071 Uiso 1 1 calc R . .
C11 C 0.2099(10) -0.1324(10) 0.04881(12) 0.0521(10) Uani 1 1 d U . .
H11 H 0.2535 -0.1911 0.0583 0.062 Uiso 1 1 calc R . .
C12 C 0.0930(10) -0.1853(11) 0.03952(12) 0.0571(13) Uani 1 1 d U . .
H12 H 0.0649 -0.2813 0.0409 0.069 Uiso 1 1 calc R . .
C13 C 0.0175(10) -0.0901(11) 0.02792(12) 0.0565(8) Uani 1 1 d U . .
H13 H -0.0703 -0.1170 0.0222 0.068 Uiso 1 1 calc R . .
C20 C 0.4312(11) 0.3814(10) 0.04301(12) 0.0567(8) Uani 1 1 d U . .
H20 H 0.5131 0.4004 0.0506 0.068 Uiso 1 1 calc R . .
C14 C 0.0709(11) 0.0418(11) 0.02482(12) 0.0565(8) Uani 1 1 d U . .
H14 H 0.0233 0.1046 0.0162 0.068 Uiso 1 1 calc R . .
C16 C 0.2597(11) 0.2249(11) 0.03248(12) 0.0569(10) Uani 1 1 d U . .
C6 C 0.3361(9) 0.0064(9) 0.09661(10) 0.0437(9) Uani 1 1 d U . .
C19 C 0.3694(11) 0.4844(11) 0.03177(12) 0.0605(13) Uani 1 1 d U . .
H19 H 0.4088 0.5768 0.0321 0.073 Uiso 1 1 calc R . .
C18 C 0.2548(11) 0.4613(12) 0.02024(13) 0.0616(12) Uani 1 1 d U . .
H18 H 0.2170 0.5334 0.0121 0.074 Uiso 1 1 calc R . .
C30 C 0.7569(9) 0.0213(10) 0.09746(11) 0.0470(19) Uani 1 1 d U . .
H30A H 0.7273 0.1069 0.1044 0.070 Uiso 1 1 calc R . .
H30B H 0.8395 -0.0198 0.1040 0.070 Uiso 1 1 calc R . .
H30C H 0.6793 -0.0474 0.0975 0.070 Uiso 1 1 calc R . .
C29 C 0.9389(9) 0.1264(9) 0.07524(11) 0.0464(19) Uani 1 1 d U . .
H29A H 0.9635 0.1441 0.0615 0.070 Uiso 1 1 calc R . .
H29B H 1.0091 0.0629 0.0811 0.070 Uiso 1 1 calc R . .
H29C H 0.9379 0.2161 0.0824 0.070 Uiso 1 1 calc R . .
C28 C 0.7954(9) 0.0592(11) 0.07631(11) 0.0461(12) Uani 1 1 d U . .
H28 H 0.7959 -0.0292 0.0683 0.055 Uiso 1 1 calc R . .
O1 O 0.5500(6) -0.0053(6) 0.03311(6) 0.0433(16) Uani 1 1 d U . .
C21 C 0.6451(9) 0.0538(10) 0.02197(11) 0.0486(11) Uani 1 1 d U . .
O2 O 0.6858(7) -0.0180(8) 0.00707(8) 0.083(2) Uani 1 1 d . . .
C23 C 0.7682(10) 0.2603(10) 0.01086(12) 0.0500(11) Uani 1 1 d U . .
H23 H 0.7607 0.2189 -0.0018 0.060 Uiso 1 1 calc R . .
C26 C 0.7972(9) 0.3706(10) 0.04731(12) 0.0497(9) Uani 1 1 d U . .
H26 H 0.8155 0.4054 0.0601 0.060 Uiso 1 1 calc R . .
C22 C 0.7136(10) 0.1878(10) 0.02685(11) 0.0491(10) Uani 1 1 d U . .
C27 C 0.7228(10) 0.2508(10) 0.04531(11) 0.0495(9) Uani 1 1 d U . .
C25 C 0.8495(9) 0.4472(11) 0.03100(11) 0.0523(12) Uani 1 1 d U . .
H25 H 0.8949 0.5360 0.0327 0.063 Uiso 1 1 calc R . .
C24 C 0.8330(9) 0.3901(10) 0.01272(12) 0.0509(11) Uani 1 1 d U . .
H24 H 0.8658 0.4394 0.0015 0.061 Uiso 1 1 calc R . .
O4 O 0.6888(14) -0.2889(15) 0.0134(2) 0.077(5) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.048(6) . ?
Ru1 N2 2.060(5) . ?
Ru1 O1 2.093(5) . ?
Ru1 N3 2.117(7) . ?
Ru1 N4 2.122(8) . ?
Ru1 S1 2.209(2) . ?
S1 O3 1.467(5) . ?
S1 C27 1.795(9) . ?
S1 C28 1.853(9) . ?
P1 F3 1.589(6) . ?
P1 F1 1.599(5) . ?
P1 F5 1.602(6) . ?
P1 F6 1.604(6) . ?
P1 F2 1.605(5) . ?
P1 F4 1.610(6) . ?
N4 C16 1.296(12) . ?
N4 C20 1.341(13) . ?
C1 C2 1.363(12) . ?
C1 N1 1.390(11) . ?
C10 N2 1.325(11) . ?
C10 C9 1.333(11) . ?
C4 C5 1.372(12) . ?
C4 C3 1.379(12) . ?
C9 C8 1.387(12) . ?
C2 C3 1.340(12) . ?
N3 C11 1.277(12) . ?
N3 C15 1.408(12) . ?
C7 C6 1.361(11) . ?
C7 C8 1.385(12) . ?
C15 C14 1.367(13) . ?
C15 C16 1.468(14) . ?
C5 N1 1.367(10) . ?
C5 C6 1.461(12) . ?
N2 C6 1.389(10) . ?
C17 C16 1.384(14) . ?
C17 C18 1.388(15) . ?
C11 C12 1.369(13) . ?
C12 C13 1.396(13) . ?
C13 C14 1.363(14) . ?
C20 C19 1.371(13) . ?
C19 C18 1.356(13) . ?
C30 C28 1.533(11) . ?
C29 C28 1.500(12) . ?
O1 C21 1.304(10) . ?
C21 O2 1.283(10) . ?
C21 C22 1.461(13) . ?
C23 C24 1.378(13) . ?
C23 C22 1.389(12) . ?
C26 C27 1.340(13) . ?
C26 C25 1.418(12) . ?
C22 C27 1.398(11) . ?
C25 C24 1.369(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
N1 Ru1 N2 80.0(2) . . ?
N1 Ru1 O1 91.4(2) . . ?
N2 Ru1 O1 170.8(2) . . ?
N1 Ru1 N3 89.3(3) . . ?
N2 Ru1 N3 92.2(2) . . ?
O1 Ru1 N3 84.3(2) . . ?
N1 Ru1 N4 167.3(3) . . ?
N2 Ru1 N4 95.3(2) . . ?
O1 Ru1 N4 92.4(2) . . ?
N3 Ru1 N4 79.0(3) . . ?
N1 Ru1 S1 95.9(2) . . ?
N2 Ru1 S1 93.54(17) . . ?
O1 Ru1 S1 90.66(15) . . ?
N3 Ru1 S1 172.82(18) . . ?
N4 Ru1 S1 96.2(2) . . ?
O3 S1 C27 104.5(4) . . ?
O3 S1 C28 106.7(4) . . ?
C27 S1 C28 103.7(4) . . ?
O3 S1 Ru1 118.1(3) . . ?
C27 S1 Ru1 104.4(3) . . ?
C28 S1 Ru1 117.5(3) . . ?
F3 P1 F1 90.8(3) . . ?
F3 P1 F5 90.9(3) . . ?
F1 P1 F5 90.7(3) . . ?
F3 P1 F6 90.5(3) . . ?
F1 P1 F6 91.1(3) . . ?
F5 P1 F6 177.6(3) . . ?
F3 P1 F2 89.8(3) . . ?
F1 P1 F2 179.4(3) . . ?
F5 P1 F2 89.3(3) . . ?
F6 P1 F2 88.8(3) . . ?
F3 P1 F4 178.1(4) . . ?
F1 P1 F4 90.5(3) . . ?
F5 P1 F4 90.5(3) . . ?
F6 P1 F4 88.1(3) . . ?
F2 P1 F4 88.9(3) . . ?
C16 N4 C20 122.3(8) . . ?
C16 N4 Ru1 113.6(7) . . ?
C20 N4 Ru1 124.1(6) . . ?
C2 C1 N1 120.6(8) . . ?
N2 C10 C9 124.8(8) . . ?
C5 C4 C3 121.6(8) . . ?
C10 C9 C8 118.3(8) . . ?
C3 C2 C1 121.2(9) . . ?
C11 N3 C15 118.0(8) . . ?
C11 N3 Ru1 128.8(6) . . ?
C15 N3 Ru1 113.0(6) . . ?
C2 C3 C4 118.5(9) . . ?
C6 C7 C8 118.2(8) . . ?
C14 C15 N3 118.8(9) . . ?
C14 C15 C16 127.2(9) . . ?
N3 C15 C16 114.0(8) . . ?
N1 C5 C4 119.3(8) . . ?
N1 C5 C6 116.5(7) . . ?
C4 C5 C6 124.1(7) . . ?
C7 C8 C9 119.7(7) . . ?
C5 N1 C1 118.7(6) . . ?
C5 N1 Ru1 114.3(5) . . ?
C1 N1 Ru1 127.0(5) . . ?
C10 N2 C6 116.5(6) . . ?
C10 N2 Ru1 128.7(5) . . ?
C6 N2 Ru1 114.2(5) . . ?
C16 C17 C18 118.9(9) . . ?
N3 C11 C12 126.0(9) . . ?
C11 C12 C13 116.1(9) . . ?
C14 C13 C12 119.3(9) . . ?
N4 C20 C19 117.3(9) . . ?
C13 C14 C15 121.1(9) . . ?
N4 C16 C17 121.5(10) . . ?
N4 C16 C15 120.1(9) . . ?
C17 C16 C15 118.3(9) . . ?
C7 C6 N2 121.8(8) . . ?
C7 C6 C5 123.2(8) . . ?
N2 C6 C5 114.1(6) . . ?
C18 C19 C20 123.5(10) . . ?
C19 C18 C17 116.5(10) . . ?
C29 C28 C30 111.1(7) . . ?
C29 C28 S1 113.1(7) . . ?
C30 C28 S1 106.0(6) . . ?
C21 O1 Ru1 128.8(5) . . ?
O2 C21 O1 116.3(8) . . ?
O2 C21 C22 120.5(8) . . ?
O1 C21 C22 123.0(7) . . ?
C24 C23 C22 122.2(8) . . ?
C27 C26 C25 122.3(8) . . ?
C23 C22 C27 118.4(9) . . ?
C23 C22 C21 114.4(7) . . ?
C27 C22 C21 127.1(8) . . ?
C26 C27 C22 119.0(8) . . ?
C26 C27 S1 116.2(6) . . ?
C22 C27 S1 124.6(7) . . ?
C24 C25 C26 118.4(9) . . ?
C25 C24 C23 119.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        58.07
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.155
_database_code_depnum_ccdc_archive 'CCDC 990806'
