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

#######################################################################
#
#                 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
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# 
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#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cl4 F20 O4 P2 Ru2 S3. C2H6SO. 0.5 H2O'
_chemical_formula_sum            'C34 H29 Cl4 F20 O4.50 P2 Ru2 S4'
_chemical_formula_weight         1423.69

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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.6961(5)
_cell_length_b                   15.1943(7)
_cell_length_c                   15.9594(7)
_cell_angle_alpha                96.611(2)
_cell_angle_beta                 109.061(2)
_cell_angle_gamma                111.884(2)
_cell_volume                     2395.11(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    576
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      28.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1398
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_T_max  0.8390
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42458
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.70
_reflns_number_total             12145
_reflns_number_gt                8024
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0667P)²+10.9794P] where P=(Fo²+2Fc²)/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         12145
_refine_ls_number_parameters     626
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_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 0.88086(4) 0.26260(3) 0.17726(3) 0.02283(10) Uani 1 1 d . . .
Ru2 Ru 0.76514(4) 0.10738(3) 0.28510(3) 0.02371(10) Uani 1 1 d . . .
C1 C 1.0647(6) 0.1284(4) 0.4203(4) 0.0350(14) Uani 1 1 d . . .
H1A H 1.0844 0.1930 0.4526 0.053 Uiso 1 1 calc R . .
H1B H 1.0875 0.1321 0.3678 0.053 Uiso 1 1 calc R . .
H1C H 1.1163 0.1022 0.4606 0.053 Uiso 1 1 calc R . .
C2 C 0.8893(7) -0.0594(4) 0.3281(4) 0.0398(16) Uani 1 1 d . . .
H2A H 0.7994 -0.1113 0.3033 0.060 Uiso 1 1 calc R . .
H2B H 0.9482 -0.0779 0.3721 0.060 Uiso 1 1 calc R . .
H2C H 0.9189 -0.0481 0.2792 0.060 Uiso 1 1 calc R . .
C3 C 0.5742(6) -0.0776(4) 0.0939(4) 0.0338(14) Uani 1 1 d . . .
H3A H 0.6537 -0.0825 0.0940 0.051 Uiso 1 1 calc R . .
H3B H 0.5626 -0.0282 0.0642 0.051 Uiso 1 1 calc R . .
H3C H 0.4974 -0.1399 0.0613 0.051 Uiso 1 1 calc R . .
C4 C 0.4336(6) -0.0406(5) 0.1902(5) 0.0460(17) Uani 1 1 d . . .
H4A H 0.4283 -0.0228 0.2480 0.069 Uiso 1 1 calc R . .
H4B H 0.3616 -0.1043 0.1546 0.069 Uiso 1 1 calc R . .
H4C H 0.4261 0.0073 0.1570 0.069 Uiso 1 1 calc R . .
C5 C 0.5924(6) 0.2144(5) 0.3518(4) 0.0379(15) Uani 1 1 d . . .
H5A H 0.5183 0.1801 0.2930 0.057 Uiso 1 1 calc R . .
H5B H 0.6542 0.2748 0.3475 0.057 Uiso 1 1 calc R . .
H5C H 0.5594 0.2288 0.3969 0.057 Uiso 1 1 calc R . .
C6 C 0.8034(7) 0.2210(5) 0.4928(4) 0.0467(18) Uani 1 1 d . . .
H6A H 0.8595 0.1909 0.5209 0.070 Uiso 1 1 calc R . .
H6B H 0.7620 0.2349 0.5324 0.070 Uiso 1 1 calc R . .
H6C H 0.8570 0.2813 0.4833 0.070 Uiso 1 1 calc R . .
C7 C 0.7128(5) 0.3784(4) 0.0522(4) 0.0264(11) Uani 1 1 d . . .
C8 C 0.5962(6) 0.3649(4) 0.0647(4) 0.0297(12) Uani 1 1 d . . .
C9 C 0.4801(6) 0.3503(5) -0.0053(5) 0.0397(15) Uani 1 1 d . . .
C10 C 0.4765(6) 0.3490(5) -0.0924(5) 0.0415(16) Uani 1 1 d . . .
C11 C 0.5882(6) 0.3601(5) -0.1094(4) 0.0350(14) Uani 1 1 d . . .
C12 C 0.7031(6) 0.3740(4) -0.0380(4) 0.0283(12) Uani 1 1 d . . .
C13 C 0.8713(5) 0.5040(4) 0.2273(4) 0.0257(12) Uani 1 1 d . . .
C14 C 0.8852(6) 0.5909(4) 0.2017(4) 0.0303(13) Uani 1 1 d . . .
C15 C 0.8947(6) 0.6722(4) 0.2582(5) 0.0338(14) Uani 1 1 d . . .
C16 C 0.8844(6) 0.6661(4) 0.3401(4) 0.0352(14) Uani 1 1 d . . .
C17 C 0.8687(6) 0.5812(4) 0.3681(4) 0.0293(13) Uani 1 1 d . . .
C18 C 0.8617(5) 0.5019(4) 0.3113(4) 0.0251(11) Uani 1 1 d . . .
C19 C 1.0124(6) 0.4738(4) 0.1242(4) 0.0297(12) Uani 1 1 d . . .
H19A H 0.9827 0.5033 0.0757 0.036 Uiso 1 1 calc R . .
H19B H 1.0808 0.5266 0.1785 0.036 Uiso 1 1 calc R . .
C20 C 1.0727(6) 0.4088(4) 0.0937(4) 0.0276(12) Uani 1 1 d . . .
H20A H 1.1616 0.4489 0.0969 0.033 Uiso 1 1 calc R . .
H20B H 1.0159 0.3682 0.0310 0.033 Uiso 1 1 calc R . .
C21 C 1.1338(5) 0.2422(4) 0.1334(4) 0.0271(12) Uani 1 1 d . . .
C22 C 1.1810(6) 0.1937(4) 0.1940(4) 0.0290(12) Uani 1 1 d . . .
C23 C 1.2036(6) 0.1139(5) 0.1672(5) 0.0359(14) Uani 1 1 d . . .
C24 C 1.1817(6) 0.0832(5) 0.0760(5) 0.0397(15) Uani 1 1 d . . .
C25 C 1.1384(6) 0.1298(5) 0.0148(4) 0.0356(14) Uani 1 1 d . . .
C26 C 1.1143(6) 0.2086(4) 0.0425(4) 0.0305(13) Uani 1 1 d . . .
C27 C 1.2367(6) 0.4233(4) 0.2718(4) 0.0280(12) Uani 1 1 d . . .
C28 C 1.2351(6) 0.4788(4) 0.3467(4) 0.0326(13) Uani 1 1 d . . .
C29 C 1.3512(7) 0.5477(4) 0.4190(5) 0.0404(15) Uani 1 1 d . . .
C30 C 1.4734(7) 0.5655(5) 0.4176(5) 0.0442(17) Uani 1 1 d . . .
C31 C 1.4805(6) 0.5164(5) 0.3426(5) 0.0487(18) Uani 1 1 d . . .
C32 C 1.3642(6) 0.4481(5) 0.2719(4) 0.0387(14) Uani 1 1 d . . .
Cl1 Cl 0.87687(13) 0.09783(9) 0.18287(9) 0.0249(3) Uani 1 1 d . . .
Cl2 Cl 0.94083(13) 0.27485(9) 0.33994(9) 0.0262(3) Uani 1 1 d . . .
Cl3 Cl 0.65045(13) 0.17478(10) 0.17114(9) 0.0274(3) Uani 1 1 d . . .
Cl4 Cl 0.79590(14) 0.20220(10) 0.01548(9) 0.0293(3) Uani 1 1 d . . .
F1 F 1.1196(3) 0.4703(2) 0.3516(3) 0.0402(9) Uani 1 1 d . . .
F2 F 1.3428(4) 0.5980(3) 0.4909(3) 0.0576(11) Uani 1 1 d . . .
F3 F 1.5871(4) 0.6335(4) 0.4871(3) 0.0714(14) Uani 1 1 d . . .
F4 F 1.5983(4) 0.5375(4) 0.3365(4) 0.0781(16) Uani 1 1 d . . .
F5 F 1.3770(4) 0.4060(3) 0.1988(3) 0.0537(11) Uani 1 1 d . . .
F6 F 0.8393(4) 0.4202(2) 0.3398(2) 0.0352(8) Uani 1 1 d . . .
F7 F 0.8594(4) 0.5756(3) 0.4486(2) 0.0428(9) Uani 1 1 d . . .
F8 F 0.8874(4) 0.7423(3) 0.3938(3) 0.0473(10) Uani 1 1 d . . .
F9 F 0.9106(4) 0.7544(3) 0.2314(3) 0.0502(10) Uani 1 1 d . . .
F10 F 0.8885(4) 0.5998(3) 0.1201(3) 0.0399(9) Uani 1 1 d . . .
F11 F 0.5948(3) 0.3658(2) 0.1485(2) 0.0322(7) Uani 1 1 d . . .
F12 F 0.3705(4) 0.3391(4) 0.0105(3) 0.0577(12) Uani 1 1 d . . .
F13 F 0.3656(4) 0.3383(4) -0.1612(3) 0.0724(15) Uani 1 1 d . . .
F14 F 0.5855(4) 0.3603(3) -0.1935(2) 0.0441(9) Uani 1 1 d . . .
F15 F 0.8078(3) 0.3838(2) -0.0594(2) 0.0329(7) Uani 1 1 d . . .
F16 F 1.2056(3) 0.2236(2) 0.2839(2) 0.0338(8) Uani 1 1 d . . .
F17 F 1.2459(4) 0.0678(3) 0.2294(3) 0.0468(10) Uani 1 1 d . . .
F18 F 1.2017(5) 0.0049(3) 0.0496(3) 0.0621(13) Uani 1 1 d . . .
F19 F 1.1179(4) 0.1001(3) -0.0733(3) 0.0542(11) Uani 1 1 d . . .
F20 F 1.0742(4) 0.2517(3) -0.0217(2) 0.0379(8) Uani 1 1 d . . .
O1 O 0.8642(4) 0.0344(3) 0.4660(3) 0.0347(9) Uani 1 1 d . . .
O2 O 0.5864(4) -0.1295(3) 0.2475(3) 0.0379(10) Uani 1 1 d . . .
O3 O 0.5852(4) 0.0569(3) 0.4058(3) 0.0399(10) Uani 1 1 d . . .
P1 P 0.86810(14) 0.40073(10) 0.15072(10) 0.0238(3) Uani 1 1 d . . .
P2 P 1.08161(14) 0.33283(10) 0.17319(10) 0.0251(3) Uani 1 1 d . . .
S2 S 0.67632(15) 0.13942(11) 0.38503(10) 0.0308(3) Uani 1 1 d . . .
S1 S 0.59086(14) -0.04400(10) 0.21014(10) 0.0283(3) Uani 1 1 d . . .
S3 S 0.89149(14) 0.05065(10) 0.38338(9) 0.0265(3) Uani 1 1 d . . .
S4 S 0.6872(8) 0.2302(6) 0.6901(5) 0.220(3) Uani 1 1 d D . .
O22 O 0.7866(9) 0.3160(5) 0.6935(7) 0.108(3) Uani 1 1 d . . .
C33 C 0.752(3) 0.1367(17) 0.6801(19) 0.248(11) Uiso 1 1 d D . .
C34 C 0.520(2) 0.1803(15) 0.5971(14) 0.079(5) Uiso 0.50 1 d P . .
C34P C 0.5105(11) 0.2340(9) 0.6216(8) 0.031(2) Uiso 0.50 1 d P . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.2144(15) . ?
Ru1 P1 2.2369(14) . ?
Ru1 Cl4 2.3653(13) . ?
Ru1 Cl2 2.4227(14) . ?
Ru1 Cl3 2.4840(14) . ?
Ru1 Cl1 2.4990(12) . ?
Ru2 S3 2.2659(13) . ?
Ru2 S2 2.2672(15) . ?
Ru2 S1 2.2705(14) . ?
Ru2 Cl1 2.4227(13) . ?
Ru2 Cl2 2.4245(13) . ?
Ru2 Cl3 2.4526(13) . ?
C1 S3 1.767(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S3 1.785(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 S1 1.792(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 S1 1.784(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 S2 1.783(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 S2 1.781(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.385(8) . ?
C7 C12 1.399(8) . ?
C7 P1 1.854(6) . ?
C8 F11 1.343(7) . ?
C8 C9 1.367(8) . ?
C9 F12 1.339(7) . ?
C9 C10 1.374(9) . ?
C10 F13 1.336(7) . ?
C10 C11 1.374(9) . ?
C11 F14 1.333(7) . ?
C11 C12 1.372(8) . ?
C12 F15 1.337(6) . ?
C13 C18 1.385(8) . ?
C13 C14 1.394(8) . ?
C13 P1 1.855(5) . ?
C14 F10 1.336(7) . ?
C14 C15 1.389(8) . ?
C15 F9 1.334(7) . ?
C15 C16 1.362(9) . ?
C16 F8 1.341(6) . ?
C16 C17 1.382(9) . ?
C17 F7 1.333(7) . ?
C17 C18 1.380(7) . ?
C18 F6 1.334(6) . ?
C19 C20 1.530(7) . ?
C19 P1 1.854(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 P2 1.815(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.379(8) . ?
C21 C26 1.394(8) . ?
C21 P2 1.830(5) . ?
C22 F16 1.352(6) . ?
C22 C23 1.384(8) . ?
C23 F17 1.349(7) . ?
C23 C24 1.382(9) . ?
C24 C25 1.347(9) . ?
C24 F18 1.344(6) . ?
C25 F19 1.339(7) . ?
C25 C26 1.385(8) . ?
C26 F20 1.331(7) . ?
C27 C28 1.391(8) . ?
C27 C32 1.394(8) . ?
C27 P2 1.854(6) . ?
C28 F1 1.337(7) . ?
C28 C29 1.382(8) . ?
C29 F2 1.356(7) . ?
C29 C30 1.360(10) . ?
C30 F3 1.347(7) . ?
C30 C31 1.379(10) . ?
C31 F4 1.333(8) . ?
C31 C32 1.370(9) . ?
C32 F5 1.345(7) . ?
O1 S3 1.481(4) . ?
O2 S1 1.481(4) . ?
O3 S2 1.465(5) . ?
S4 O22 1.366(9) . ?
S4 C34 1.83(2) . ?
S4 C33 1.859(17) . ?
S4 C34P 2.024(14) . ?
C34 C34P 0.93(2) . ?

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 83.87(5) . . ?
P2 Ru1 Cl4 86.47(5) . . ?
P1 Ru1 Cl4 86.12(5) . . ?
P2 Ru1 Cl2 101.38(5) . . ?
P1 Ru1 Cl2 108.80(5) . . ?
Cl4 Ru1 Cl2 163.65(5) . . ?
P2 Ru1 Cl3 175.80(5) . . ?
P1 Ru1 Cl3 97.67(5) . . ?
Cl4 Ru1 Cl3 89.73(5) . . ?
Cl2 Ru1 Cl3 81.86(4) . . ?
P2 Ru1 Cl1 97.03(5) . . ?
P1 Ru1 Cl1 171.89(5) . . ?
Cl4 Ru1 Cl1 85.89(4) . . ?
Cl2 Ru1 Cl1 78.98(4) . . ?
Cl3 Ru1 Cl1 80.89(4) . . ?
S3 Ru2 S2 92.48(5) . . ?
S3 Ru2 S1 94.19(5) . . ?
S2 Ru2 S1 93.18(5) . . ?
S3 Ru2 Cl1 90.22(5) . . ?
S2 Ru2 Cl1 172.01(5) . . ?
S1 Ru2 Cl1 94.13(5) . . ?
S3 Ru2 Cl2 93.89(5) . . ?
S2 Ru2 Cl2 91.85(5) . . ?
S1 Ru2 Cl2 170.28(5) . . ?
Cl1 Ru2 Cl2 80.46(4) . . ?
S3 Ru2 Cl3 172.80(5) . . ?
S2 Ru2 Cl3 93.85(5) . . ?
S1 Ru2 Cl3 88.90(5) . . ?
Cl1 Ru2 Cl3 83.06(4) . . ?
Cl2 Ru2 Cl3 82.47(4) . . ?
S3 C1 H1A 109.5 . . ?
S3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S3 C2 H2A 109.5 . . ?
S3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 C5 H5A 109.5 . . ?
S2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S2 C6 H6A 109.5 . . ?
S2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 115.2(5) . . ?
C8 C7 P1 120.7(4) . . ?
C12 C7 P1 124.0(4) . . ?
F11 C8 C9 117.4(5) . . ?
F11 C8 C7 119.6(5) . . ?
C9 C8 C7 123.0(6) . . ?
F12 C9 C10 119.6(5) . . ?
F12 C9 C8 120.7(6) . . ?
C10 C9 C8 119.7(6) . . ?
F13 C10 C9 120.8(6) . . ?
F13 C10 C11 119.1(6) . . ?
C9 C10 C11 120.1(5) . . ?
F14 C11 C12 120.8(6) . . ?
F14 C11 C10 120.2(5) . . ?
C12 C11 C10 119.0(6) . . ?
F15 C12 C11 115.9(5) . . ?
F15 C12 C7 121.1(5) . . ?
C11 C12 C7 123.1(5) . . ?
C18 C13 C14 115.9(5) . . ?
C18 C13 P1 124.1(4) . . ?
C14 C13 P1 120.0(4) . . ?
F10 C14 C15 116.2(5) . . ?
F10 C14 C13 121.4(5) . . ?
C15 C14 C13 122.5(6) . . ?
F9 C15 C16 120.6(5) . . ?
F9 C15 C14 120.3(6) . . ?
C16 C15 C14 119.2(5) . . ?
F8 C16 C15 120.1(6) . . ?
F8 C16 C17 119.3(6) . . ?
C15 C16 C17 120.6(5) . . ?
F7 C17 C16 120.4(5) . . ?
F7 C17 C18 120.4(5) . . ?
C16 C17 C18 119.1(6) . . ?
F6 C18 C17 116.3(5) . . ?
F6 C18 C13 120.9(5) . . ?
C17 C18 C13 122.7(5) . . ?
C20 C19 P1 110.8(4) . . ?
C20 C19 H19A 109.5 . . ?
P1 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 P2 105.5(4) . . ?
C19 C20 H20A 110.6 . . ?
P2 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
P2 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C26 116.0(5) . . ?
C22 C21 P2 118.6(4) . . ?
C26 C21 P2 124.9(4) . . ?
F16 C22 C23 117.5(5) . . ?
F16 C22 C21 119.5(5) . . ?
C23 C22 C21 123.0(6) . . ?
F17 C23 C22 120.1(6) . . ?
F17 C23 C24 121.3(5) . . ?
C22 C23 C24 118.6(6) . . ?
C25 C24 F18 120.9(6) . . ?
C25 C24 C23 120.4(5) . . ?
F18 C24 C23 118.6(6) . . ?
F19 C25 C24 120.3(5) . . ?
F19 C25 C26 119.5(6) . . ?
C24 C25 C26 120.2(6) . . ?
F20 C26 C25 116.5(5) . . ?
F20 C26 C21 121.8(5) . . ?
C25 C26 C21 121.7(5) . . ?
C28 C27 C32 114.7(5) . . ?
C28 C27 P2 123.0(4) . . ?
C32 C27 P2 122.0(4) . . ?
F1 C28 C29 115.8(6) . . ?
F1 C28 C27 121.5(5) . . ?
C29 C28 C27 122.6(6) . . ?
F2 C29 C30 120.1(6) . . ?
F2 C29 C28 119.8(6) . . ?
C30 C29 C28 120.1(6) . . ?
F3 C30 C29 120.6(7) . . ?
F3 C30 C31 119.8(6) . . ?
C29 C30 C31 119.6(6) . . ?
F4 C31 C32 119.8(7) . . ?
F4 C31 C30 120.9(6) . . ?
C32 C31 C30 119.3(6) . . ?
F5 C32 C31 116.6(6) . . ?
F5 C32 C27 119.9(5) . . ?
C31 C32 C27 123.5(6) . . ?
Ru2 Cl1 Ru1 82.02(4) . . ?
Ru1 Cl2 Ru2 83.57(4) . . ?
Ru2 Cl3 Ru1 81.73(4) . . ?
C7 P1 C13 96.3(2) . . ?
C7 P1 C19 107.1(3) . . ?
C13 P1 C19 97.7(3) . . ?
C7 P1 Ru1 113.64(18) . . ?
C13 P1 Ru1 130.13(19) . . ?
C19 P1 Ru1 109.26(18) . . ?
C20 P2 C21 108.4(3) . . ?
C20 P2 C27 99.1(3) . . ?
C21 P2 C27 102.8(2) . . ?
C20 P2 Ru1 107.90(19) . . ?
C21 P2 Ru1 112.24(19) . . ?
C27 P2 Ru1 124.89(19) . . ?
O3 S2 C5 107.0(3) . . ?
O3 S2 C6 106.5(3) . . ?
C5 S2 C6 98.6(3) . . ?
O3 S2 Ru2 119.03(17) . . ?
C5 S2 Ru2 111.8(2) . . ?
C6 S2 Ru2 111.8(2) . . ?
O2 S1 C4 106.5(3) . . ?
O2 S1 C3 107.0(3) . . ?
C4 S1 C3 100.2(3) . . ?
O2 S1 Ru2 120.46(18) . . ?
C4 S1 Ru2 111.2(2) . . ?
C3 S1 Ru2 109.6(2) . . ?
O1 S3 C1 108.0(3) . . ?
O1 S3 C2 107.5(3) . . ?
C1 S3 C2 98.2(3) . . ?
O1 S3 Ru2 117.42(17) . . ?
C1 S3 Ru2 110.8(2) . . ?
C2 S3 Ru2 113.1(2) . . ?
O22 S4 C34 119.7(10) . . ?
O22 S4 C33 104.8(10) . . ?
C34 S4 C33 106.7(12) . . ?
O22 S4 C34P 106.6(7) . . ?
C34 S4 C34P 27.3(6) . . ?
C33 S4 C34P 133.7(11) . . ?
C34P C34 S4 88.4(17) . . ?
C34 C34P S4 64.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C7 C8 F11 178.6(5) . . . . ?
P1 C7 C8 F11 -1.5(7) . . . . ?
C12 C7 C8 C9 -1.3(8) . . . . ?
P1 C7 C8 C9 178.6(5) . . . . ?
F11 C8 C9 F12 1.2(9) . . . . ?
C7 C8 C9 F12 -179.0(6) . . . . ?
F11 C8 C9 C10 179.9(6) . . . . ?
C7 C8 C9 C10 -0.2(10) . . . . ?
F12 C9 C10 F13 1.1(11) . . . . ?
C8 C9 C10 F13 -177.6(6) . . . . ?
F12 C9 C10 C11 -179.8(6) . . . . ?
C8 C9 C10 C11 1.5(11) . . . . ?
F13 C10 C11 F14 0.1(10) . . . . ?
C9 C10 C11 F14 -179.0(6) . . . . ?
F13 C10 C11 C12 178.1(6) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
F14 C11 C12 F15 -2.4(8) . . . . ?
C10 C11 C12 F15 179.7(5) . . . . ?
F14 C11 C12 C7 177.4(5) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C8 C7 C12 F15 -178.6(5) . . . . ?
P1 C7 C12 F15 1.5(8) . . . . ?
C8 C7 C12 C11 1.7(8) . . . . ?
P1 C7 C12 C11 -178.2(5) . . . . ?
C18 C13 C14 F10 -176.5(5) . . . . ?
P1 C13 C14 F10 4.0(8) . . . . ?
C18 C13 C14 C15 2.6(8) . . . . ?
P1 C13 C14 C15 -176.8(4) . . . . ?
F10 C14 C15 F9 -2.1(8) . . . . ?
C13 C14 C15 F9 178.7(5) . . . . ?
F10 C14 C15 C16 176.3(5) . . . . ?
C13 C14 C15 C16 -2.8(9) . . . . ?
F9 C15 C16 F8 1.4(9) . . . . ?
C14 C15 C16 F8 -177.1(5) . . . . ?
F9 C15 C16 C17 -179.7(5) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
F8 C16 C17 F7 -1.4(8) . . . . ?
C15 C16 C17 F7 179.6(5) . . . . ?
F8 C16 C17 C18 178.1(5) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
F7 C17 C18 F6 3.0(8) . . . . ?
C16 C17 C18 F6 -176.5(5) . . . . ?
F7 C17 C18 C13 -179.8(5) . . . . ?
C16 C17 C18 C13 0.7(8) . . . . ?
C14 C13 C18 F6 175.6(5) . . . . ?
P1 C13 C18 F6 -5.0(7) . . . . ?
C14 C13 C18 C17 -1.6(8) . . . . ?
P1 C13 C18 C17 177.9(4) . . . . ?
P1 C19 C20 P2 -44.0(5) . . . . ?
C26 C21 C22 F16 178.4(5) . . . . ?
P2 C21 C22 F16 -9.3(7) . . . . ?
C26 C21 C22 C23 -2.3(8) . . . . ?
P2 C21 C22 C23 170.0(5) . . . . ?
F16 C22 C23 F17 1.4(8) . . . . ?
C21 C22 C23 F17 -178.0(5) . . . . ?
F16 C22 C23 C24 -178.7(5) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
F17 C23 C24 C25 179.5(6) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
F17 C23 C24 F18 0.9(9) . . . . ?
C22 C23 C24 F18 -179.0(6) . . . . ?
F18 C24 C25 F19 -1.7(10) . . . . ?
C23 C24 C25 F19 179.7(6) . . . . ?
F18 C24 C25 C26 178.0(6) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
F19 C25 C26 F20 -1.5(9) . . . . ?
C24 C25 C26 F20 178.8(6) . . . . ?
F19 C25 C26 C21 179.9(6) . . . . ?
C24 C25 C26 C21 0.1(10) . . . . ?
C22 C21 C26 F20 -177.3(5) . . . . ?
P2 C21 C26 F20 11.0(8) . . . . ?
C22 C21 C26 C25 1.3(9) . . . . ?
P2 C21 C26 C25 -170.5(5) . . . . ?
C32 C27 C28 F1 173.2(5) . . . . ?
P2 C27 C28 F1 -0.5(8) . . . . ?
C32 C27 C28 C29 -4.7(9) . . . . ?
P2 C27 C28 C29 -178.4(5) . . . . ?
F1 C28 C29 F2 3.3(9) . . . . ?
C27 C28 C29 F2 -178.7(6) . . . . ?
F1 C28 C29 C30 -176.4(6) . . . . ?
C27 C28 C29 C30 1.7(10) . . . . ?
F2 C29 C30 F3 -0.6(10) . . . . ?
C28 C29 C30 F3 179.1(6) . . . . ?
F2 C29 C30 C31 -177.7(6) . . . . ?
C28 C29 C30 C31 2.0(10) . . . . ?
F3 C30 C31 F4 -2.0(11) . . . . ?
C29 C30 C31 F4 175.1(7) . . . . ?
F3 C30 C31 C32 -179.4(6) . . . . ?
C29 C30 C31 C32 -2.2(11) . . . . ?
F4 C31 C32 F5 -0.4(10) . . . . ?
C30 C31 C32 F5 177.0(6) . . . . ?
F4 C31 C32 C27 -178.5(6) . . . . ?
C30 C31 C32 C27 -1.1(11) . . . . ?
C28 C27 C32 F5 -173.7(6) . . . . ?
P2 C27 C32 F5 0.1(8) . . . . ?
C28 C27 C32 C31 4.4(9) . . . . ?
P2 C27 C32 C31 178.2(5) . . . . ?
S3 Ru2 Cl1 Ru1 -136.07(4) . . . . ?
S2 Ru2 Cl1 Ru1 -26.3(3) . . . . ?
S1 Ru2 Cl1 Ru1 129.72(4) . . . . ?
Cl2 Ru2 Cl1 Ru1 -42.15(4) . . . . ?
Cl3 Ru2 Cl1 Ru1 41.34(4) . . . . ?
P2 Ru1 Cl1 Ru2 142.72(4) . . . . ?
P1 Ru1 Cl1 Ru2 -121.4(3) . . . . ?
Cl4 Ru1 Cl1 Ru2 -131.35(4) . . . . ?
Cl2 Ru1 Cl1 Ru2 42.44(4) . . . . ?
Cl3 Ru1 Cl1 Ru2 -40.97(4) . . . . ?
P2 Ru1 Cl2 Ru2 -137.27(4) . . . . ?
P1 Ru1 Cl2 Ru2 135.40(4) . . . . ?
Cl4 Ru1 Cl2 Ru2 -19.67(17) . . . . ?
Cl3 Ru1 Cl2 Ru2 40.02(4) . . . . ?
Cl1 Ru1 Cl2 Ru2 -42.22(4) . . . . ?
S3 Ru2 Cl2 Ru1 133.19(4) . . . . ?
S2 Ru2 Cl2 Ru1 -134.20(4) . . . . ?
S1 Ru2 Cl2 Ru1 -13.1(3) . . . . ?
Cl1 Ru2 Cl2 Ru1 43.62(4) . . . . ?
Cl3 Ru2 Cl2 Ru1 -40.56(4) . . . . ?
S3 Ru2 Cl3 Ru1 -20.5(4) . . . . ?
S2 Ru2 Cl3 Ru1 130.92(4) . . . . ?
S1 Ru2 Cl3 Ru1 -135.97(4) . . . . ?
Cl1 Ru2 Cl3 Ru1 -41.68(4) . . . . ?
Cl2 Ru2 Cl3 Ru1 39.56(4) . . . . ?
P2 Ru1 Cl3 Ru2 101.0(6) . . . . ?
P1 Ru1 Cl3 Ru2 -147.68(4) . . . . ?
Cl4 Ru1 Cl3 Ru2 126.27(4) . . . . ?
Cl2 Ru1 Cl3 Ru2 -39.66(4) . . . . ?
Cl1 Ru1 Cl3 Ru2 40.40(4) . . . . ?
C8 C7 P1 C13 -52.1(5) . . . . ?
C12 C7 P1 C13 127.8(5) . . . . ?
C8 C7 P1 C19 -152.2(4) . . . . ?
C12 C7 P1 C19 27.7(5) . . . . ?
C8 C7 P1 Ru1 87.0(5) . . . . ?
C12 C7 P1 Ru1 -93.1(5) . . . . ?
C18 C13 P1 C7 117.8(5) . . . . ?
C14 C13 P1 C7 -62.8(5) . . . . ?
C18 C13 P1 C19 -133.9(5) . . . . ?
C14 C13 P1 C19 45.5(5) . . . . ?
C18 C13 P1 Ru1 -10.5(6) . . . . ?
C14 C13 P1 Ru1 168.9(4) . . . . ?
C20 C19 P1 C7 -103.4(4) . . . . ?
C20 C19 P1 C13 157.5(4) . . . . ?
C20 C19 P1 Ru1 20.1(4) . . . . ?
P2 Ru1 P1 C7 128.4(2) . . . . ?
Cl4 Ru1 P1 C7 41.6(2) . . . . ?
Cl2 Ru1 P1 C7 -131.6(2) . . . . ?
Cl3 Ru1 P1 C7 -47.6(2) . . . . ?
Cl1 Ru1 P1 C7 31.6(4) . . . . ?
P2 Ru1 P1 C13 -109.9(2) . . . . ?
Cl4 Ru1 P1 C13 163.2(2) . . . . ?
Cl2 Ru1 P1 C13 -9.9(2) . . . . ?
Cl3 Ru1 P1 C13 74.0(2) . . . . ?
Cl1 Ru1 P1 C13 153.3(4) . . . . ?
P2 Ru1 P1 C19 8.8(2) . . . . ?
Cl4 Ru1 P1 C19 -78.0(2) . . . . ?
Cl2 Ru1 P1 C19 108.8(2) . . . . ?
Cl3 Ru1 P1 C19 -167.2(2) . . . . ?
Cl1 Ru1 P1 C19 -88.0(4) . . . . ?
C19 C20 P2 C21 173.3(4) . . . . ?
C19 C20 P2 C27 -79.8(4) . . . . ?
C19 C20 P2 Ru1 51.5(4) . . . . ?
C22 C21 P2 C20 163.4(4) . . . . ?
C26 C21 P2 C20 -25.1(6) . . . . ?
C22 C21 P2 C27 59.1(5) . . . . ?
C26 C21 P2 C27 -129.3(5) . . . . ?
C22 C21 P2 Ru1 -77.5(5) . . . . ?
C26 C21 P2 Ru1 94.0(5) . . . . ?
C28 C27 P2 C20 97.9(5) . . . . ?
C32 C27 P2 C20 -75.4(5) . . . . ?
C28 C27 P2 C21 -150.7(5) . . . . ?
C32 C27 P2 C21 36.0(6) . . . . ?
C28 C27 P2 Ru1 -21.5(6) . . . . ?
C32 C27 P2 Ru1 165.2(4) . . . . ?
P1 Ru1 P2 C20 -31.49(19) . . . . ?
Cl4 Ru1 P2 C20 54.98(19) . . . . ?
Cl2 Ru1 P2 C20 -139.49(19) . . . . ?
Cl3 Ru1 P2 C20 80.3(7) . . . . ?
Cl1 Ru1 P2 C20 140.39(19) . . . . ?
P1 Ru1 P2 C21 -150.9(2) . . . . ?
Cl4 Ru1 P2 C21 -64.4(2) . . . . ?
Cl2 Ru1 P2 C21 101.1(2) . . . . ?
Cl3 Ru1 P2 C21 -39.1(7) . . . . ?
Cl1 Ru1 P2 C21 21.0(2) . . . . ?
P1 Ru1 P2 C27 83.8(2) . . . . ?
Cl4 Ru1 P2 C27 170.3(2) . . . . ?
Cl2 Ru1 P2 C27 -24.2(2) . . . . ?
Cl3 Ru1 P2 C27 -164.4(6) . . . . ?
Cl1 Ru1 P2 C27 -104.3(2) . . . . ?
S3 Ru2 S2 O3 -68.0(2) . . . . ?
S1 Ru2 S2 O3 26.4(2) . . . . ?
Cl1 Ru2 S2 O3 -177.6(3) . . . . ?
Cl2 Ru2 S2 O3 -162.0(2) . . . . ?
Cl3 Ru2 S2 O3 115.5(2) . . . . ?
S3 Ru2 S2 C5 166.5(2) . . . . ?
S1 Ru2 S2 C5 -99.2(2) . . . . ?
Cl1 Ru2 S2 C5 56.9(4) . . . . ?
Cl2 Ru2 S2 C5 72.5(2) . . . . ?
Cl3 Ru2 S2 C5 -10.1(2) . . . . ?
S3 Ru2 S2 C6 57.0(3) . . . . ?
S1 Ru2 S2 C6 151.3(3) . . . . ?
Cl1 Ru2 S2 C6 -52.6(5) . . . . ?
Cl2 Ru2 S2 C6 -37.0(3) . . . . ?
Cl3 Ru2 S2 C6 -119.6(3) . . . . ?
S3 Ru2 S1 O2 10.9(2) . . . . ?
S2 Ru2 S1 O2 -81.9(2) . . . . ?
Cl1 Ru2 S1 O2 101.4(2) . . . . ?
Cl2 Ru2 S1 O2 157.1(3) . . . . ?
Cl3 Ru2 S1 O2 -175.7(2) . . . . ?
S3 Ru2 S1 C4 136.4(3) . . . . ?
S2 Ru2 S1 C4 43.7(3) . . . . ?
Cl1 Ru2 S1 C4 -133.1(3) . . . . ?
Cl2 Ru2 S1 C4 -77.3(4) . . . . ?
Cl3 Ru2 S1 C4 -50.1(3) . . . . ?
S3 Ru2 S1 C3 -113.8(2) . . . . ?
S2 Ru2 S1 C3 153.5(2) . . . . ?
Cl1 Ru2 S1 C3 -23.2(2) . . . . ?
Cl2 Ru2 S1 C3 32.5(4) . . . . ?
Cl3 Ru2 S1 C3 59.7(2) . . . . ?
S2 Ru2 S3 O1 10.4(2) . . . . ?
S1 Ru2 S3 O1 -83.0(2) . . . . ?
Cl1 Ru2 S3 O1 -177.2(2) . . . . ?
Cl2 Ru2 S3 O1 102.4(2) . . . . ?
Cl3 Ru2 S3 O1 161.8(4) . . . . ?
S2 Ru2 S3 C1 -114.4(2) . . . . ?
S1 Ru2 S3 C1 152.3(2) . . . . ?
Cl1 Ru2 S3 C1 58.1(2) . . . . ?
Cl2 Ru2 S3 C1 -22.3(2) . . . . ?
Cl3 Ru2 S3 C1 37.1(4) . . . . ?
S2 Ru2 S3 C2 136.5(3) . . . . ?
S1 Ru2 S3 C2 43.1(3) . . . . ?
Cl1 Ru2 S3 C2 -51.1(3) . . . . ?
Cl2 Ru2 S3 C2 -131.5(3) . . . . ?
Cl3 Ru2 S3 C2 -72.1(5) . . . . ?
O22 S4 C34 C34P -67.3(17) . . . . ?
C33 S4 C34 C34P 174.2(16) . . . . ?
O22 S4 C34P C34 123.3(16) . . . . ?
C33 S4 C34P C34 -8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.155

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.287 0.071 0.416 11 5 ' '
2 0.713 0.928 0.583 11 5 ' '
_platon_squeeze_details          
;
The water molecule near the solvent DMSO was disordered 
showing a very short contact with the DMSO molecule.
Therefore squeeze was applied and an electron count of 10 per 
unit cell was obtained. This electron count corresponds to one 
water molecule per unit cell i.e. 0.5 H2O per assymetric unit
was accounted.The formula unit and the molecular formula 
in the INS file was modified accordingly.
As the squeeze command was used to remove the disordered solvents
a void is created.
;
_database_code_depnum_ccdc_archive 'CCDC 936512'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H22 Cl5 F40 O3 P4 Ru2'
_chemical_formula_sum            'C58 H22 Cl5 F40 O3 P4 Ru2'
_chemical_formula_weight         2030.03

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'
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'
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                   13.3638(10)
_cell_length_b                   15.3727(12)
_cell_length_c                   18.2384(13)
_cell_angle_alpha                93.202(4)
_cell_angle_beta                 110.568(4)
_cell_angle_gamma                107.691(4)
_cell_volume                     3286.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    968
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      28.00

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1974
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12680
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12680
_reflns_number_gt                9734
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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)+(0.0871P)²+0.0000P] where P=(Fo²+2Fc²)/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         12680
_refine_ls_number_parameters     928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_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
C1 C 0.2761(4) -0.0285(3) 0.1335(2) 0.0192(9) Uani 1 1 d . . .
C2 C 0.3429(4) -0.0256(3) 0.0891(3) 0.0204(10) Uani 1 1 d . . .
C3 C 0.3579(4) -0.1015(3) 0.0591(3) 0.0243(10) Uani 1 1 d . . .
C4 C 0.2986(4) -0.1889(3) 0.0683(3) 0.0264(11) Uani 1 1 d . . .
C5 C 0.2282(4) -0.1960(3) 0.1087(3) 0.0249(10) Uani 1 1 d . . .
C6 C 0.2172(4) -0.1173(3) 0.1400(3) 0.0237(10) Uani 1 1 d . . .
C7 C 0.1671(3) 0.0443(3) 0.2214(2) 0.0179(9) Uani 1 1 d . . .
C8 C 0.0655(4) 0.0567(3) 0.2098(3) 0.0221(10) Uani 1 1 d . . .
C9 C 0.0125(4) 0.0400(3) 0.2628(3) 0.0239(10) Uani 1 1 d . . .
C10 C 0.0654(4) 0.0105(3) 0.3321(3) 0.0249(10) Uani 1 1 d . . .
C11 C 0.1652(4) -0.0028(3) 0.3456(3) 0.0244(10) Uani 1 1 d . . .
C12 C 0.2166(4) 0.0148(3) 0.2917(2) 0.0177(9) Uani 1 1 d . . .
C13 C 0.1416(4) 0.0649(3) 0.0555(2) 0.0206(10) Uani 1 1 d . . .
H13A H 0.1625 0.0339 0.0170 0.025 Uiso 1 1 calc R . .
H13B H 0.0656 0.0247 0.0515 0.025 Uiso 1 1 calc R . .
C14 C 0.1362(3) 0.1578(3) 0.0345(2) 0.0187(9) Uani 1 1 d . . .
H14A H 0.0845 0.1758 0.0550 0.022 Uiso 1 1 calc R . .
H14B H 0.1050 0.1524 -0.0241 0.022 Uiso 1 1 calc R . .
C15 C 0.3511(3) 0.2502(3) 0.0076(2) 0.0158(9) Uani 1 1 d . . .
C16 C 0.4416(4) 0.3301(3) 0.0177(2) 0.0164(9) Uani 1 1 d . . .
C17 C 0.4977(4) 0.3434(3) -0.0337(3) 0.0196(9) Uani 1 1 d . . .
C18 C 0.4612(4) 0.2757(3) -0.0996(3) 0.0230(10) Uani 1 1 d . . .
C19 C 0.3726(4) 0.1939(3) -0.1107(3) 0.0232(10) Uani 1 1 d . . .
C20 C 0.3191(4) 0.1826(3) -0.0576(2) 0.0195(9) Uani 1 1 d . . .
C21 C 0.2341(3) 0.3501(3) 0.0522(2) 0.0162(9) Uani 1 1 d . . .
C22 C 0.2619(3) 0.4292(3) 0.1055(2) 0.0176(9) Uani 1 1 d . . .
C23 C 0.2212(3) 0.5004(3) 0.0849(2) 0.0176(9) Uani 1 1 d . . .
C24 C 0.1500(4) 0.4945(3) 0.0072(3) 0.0205(10) Uani 1 1 d . . .
C25 C 0.1229(4) 0.4181(3) -0.0485(2) 0.0202(10) Uani 1 1 d . . .
C26 C 0.1644(4) 0.3482(3) -0.0261(2) 0.0183(9) Uani 1 1 d . . .
C27 C 0.7181(3) 0.0847(3) 0.3779(2) 0.0169(9) Uani 1 1 d . . .
C28 C 0.6194(4) 0.0211(3) 0.3214(2) 0.0177(9) Uani 1 1 d . . .
C29 C 0.6034(4) -0.0724(3) 0.3074(3) 0.0210(10) Uani 1 1 d . . .
C30 C 0.6861(4) -0.1054(3) 0.3516(3) 0.0238(10) Uani 1 1 d . . .
C31 C 0.7846(4) -0.0442(3) 0.4094(3) 0.0211(10) Uani 1 1 d . . .
C32 C 0.8002(4) 0.0487(3) 0.4217(2) 0.0197(9) Uani 1 1 d . . .
C33 C 0.7318(3) 0.2102(3) 0.5011(2) 0.0156(9) Uani 1 1 d . . .
C34 C 0.6353(3) 0.1521(3) 0.5095(2) 0.0170(9) Uani 1 1 d . . .
C35 C 0.6185(4) 0.1570(3) 0.5799(2) 0.0181(9) Uani 1 1 d . . .
C36 C 0.7009(4) 0.2193(3) 0.6461(3) 0.0225(10) Uani 1 1 d . . .
C37 C 0.7986(4) 0.2759(3) 0.6414(2) 0.0234(10) Uani 1 1 d . . .
C38 C 0.8122(3) 0.2724(3) 0.5700(3) 0.0189(9) Uani 1 1 d . . .
C39 C 0.8887(3) 0.2686(3) 0.4162(2) 0.0168(9) Uani 1 1 d . . .
H39A H 0.9389 0.2656 0.4702 0.020 Uiso 1 1 calc R . .
H39B H 0.9073 0.2365 0.3769 0.020 Uiso 1 1 calc R . .
C40 C 0.9097(3) 0.3698(3) 0.4068(2) 0.0181(9) Uani 1 1 d . . .
H40A H 0.9840 0.3978 0.4022 0.022 Uiso 1 1 calc R . .
H40B H 0.9090 0.4065 0.4529 0.022 Uiso 1 1 calc R . .
C41 C 0.8475(3) 0.3271(3) 0.2436(2) 0.0163(9) Uani 1 1 d . . .
C42 C 0.8096(4) 0.2364(3) 0.2019(3) 0.0217(10) Uani 1 1 d . . .
C43 C 0.8482(4) 0.2129(3) 0.1467(3) 0.0263(11) Uani 1 1 d . . .
C44 C 0.9311(4) 0.2792(4) 0.1315(3) 0.0320(12) Uani 1 1 d . . .
C45 C 0.9788(4) 0.3674(4) 0.1753(3) 0.0291(11) Uani 1 1 d . . .
C46 C 0.9361(4) 0.3901(3) 0.2293(3) 0.0242(10) Uani 1 1 d . . .
C47 C 0.7990(3) 0.4825(3) 0.2960(2) 0.0162(9) Uani 1 1 d . . .
C48 C 0.8412(3) 0.5599(3) 0.3543(2) 0.0175(9) Uani 1 1 d . . .
C49 C 0.8361(4) 0.6449(3) 0.3379(3) 0.0191(9) Uani 1 1 d . . .
C50 C 0.7850(4) 0.6541(3) 0.2593(3) 0.0213(10) Uani 1 1 d . . .
C51 C 0.7399(4) 0.5778(3) 0.1996(2) 0.0199(9) Uani 1 1 d . . .
C52 C 0.7475(3) 0.4945(3) 0.2183(2) 0.0178(9) Uani 1 1 d . . .
Cl1 Cl 0.22385(8) 0.26846(7) 0.23219(6) 0.0175(2) Uani 1 1 d . . .
Cl2 Cl 0.51676(8) 0.38197(6) 0.26397(6) 0.0158(2) Uani 1 1 d . . .
Cl3 Cl 0.53118(8) 0.20181(7) 0.19349(5) 0.0156(2) Uani 1 1 d . . .
Cl4 Cl 0.44964(8) 0.20185(7) 0.34049(6) 0.0157(2) Uani 1 1 d . . .
Cl5 Cl 0.69237(8) 0.39399(7) 0.44908(6) 0.0176(2) Uani 1 1 d . . .
F1 F 0.3895(2) 0.05475(17) 0.06765(15) 0.0268(6) Uani 1 1 d . . .
F2 F 0.4239(2) -0.09470(18) 0.01711(16) 0.0334(7) Uani 1 1 d . . .
F3 F 0.3055(2) -0.26501(18) 0.03352(16) 0.0350(7) Uani 1 1 d . . .
F4 F 0.1646(2) -0.28001(17) 0.11408(16) 0.0334(7) Uani 1 1 d . . .
F5 F 0.1425(2) -0.13317(16) 0.17573(15) 0.0289(6) Uani 1 1 d . . .
F6 F 0.3124(2) -0.00356(16) 0.30642(14) 0.0210(5) Uani 1 1 d . . .
F7 F 0.2159(2) -0.0321(2) 0.41305(15) 0.0351(7) Uani 1 1 d . . .
F8 F 0.0143(3) -0.0051(2) 0.38451(17) 0.0454(8) Uani 1 1 d . . .
F9 F -0.0859(2) 0.0549(2) 0.24993(17) 0.0383(7) Uani 1 1 d . . .
F10 F 0.0089(2) 0.08489(18) 0.14302(15) 0.0284(6) Uani 1 1 d . . .
F11 F 0.4754(2) 0.39971(16) 0.07877(13) 0.0197(5) Uani 1 1 d . . .
F12 F 0.5832(2) 0.42246(17) -0.02279(15) 0.0284(6) Uani 1 1 d . . .
F13 F 0.5101(2) 0.28867(19) -0.15226(15) 0.0332(7) Uani 1 1 d . . .
F14 F 0.3370(2) 0.12773(18) -0.17424(15) 0.0336(7) Uani 1 1 d . . .
F15 F 0.2297(2) 0.10342(16) -0.07483(14) 0.0246(6) Uani 1 1 d . . .
F16 F 0.3333(2) 0.44297(16) 0.18150(13) 0.0227(6) Uani 1 1 d . . .
F17 F 0.2503(2) 0.57513(16) 0.13925(15) 0.0253(6) Uani 1 1 d . . .
F18 F 0.1079(2) 0.56257(17) -0.01445(15) 0.0299(6) Uani 1 1 d . . .
F19 F 0.0580(2) 0.41391(18) -0.12542(14) 0.0296(6) Uani 1 1 d . . .
F20 F 0.1356(2) 0.27648(16) -0.08481(13) 0.0214(5) Uani 1 1 d . . .
F21 F 0.8979(2) 0.10514(17) 0.47997(15) 0.0248(6) Uani 1 1 d . . .
F22 F 0.8648(2) -0.07659(18) 0.45353(16) 0.0307(6) Uani 1 1 d . . .
F23 F 0.6698(2) -0.19600(17) 0.34032(17) 0.0340(7) Uani 1 1 d . . .
F24 F 0.5048(2) -0.13137(17) 0.25211(15) 0.0275(6) Uani 1 1 d . . .
F25 F 0.5324(2) 0.04608(16) 0.27892(14) 0.0240(6) Uani 1 1 d . . .
F26 F 0.9084(2) 0.33451(17) 0.56965(14) 0.0258(6) Uani 1 1 d . . .
F27 F 0.8806(2) 0.33697(18) 0.70617(15) 0.0360(7) Uani 1 1 d . . .
F28 F 0.6852(2) 0.22400(19) 0.71442(15) 0.0357(7) Uani 1 1 d . . .
F29 F 0.5211(2) 0.10166(17) 0.58317(15) 0.0262(6) Uani 1 1 d . . .
F30 F 0.55375(19) 0.08761(15) 0.44689(13) 0.0197(5) Uani 1 1 d . . .
F31 F 0.7038(2) 0.42176(16) 0.15780(13) 0.0220(6) Uani 1 1 d . . .
F32 F 0.6905(2) 0.58648(17) 0.12356(14) 0.0266(6) Uani 1 1 d . . .
F33 F 0.7803(2) 0.73716(17) 0.24223(16) 0.0335(7) Uani 1 1 d . . .
F34 F 0.8793(2) 0.71957(17) 0.39674(15) 0.0300(6) Uani 1 1 d . . .
F35 F 0.8923(2) 0.55611(16) 0.43162(13) 0.0213(5) Uani 1 1 d . . .
F36 F 0.7345(2) 0.16712(16) 0.21782(15) 0.0242(6) Uani 1 1 d . . .
F37 F 0.8043(2) 0.1257(2) 0.10611(16) 0.0364(7) Uani 1 1 d . . .
F38 F 0.9660(2) 0.2567(2) 0.07463(16) 0.0414(8) Uani 1 1 d . . .
F39 F 1.0634(2) 0.4319(2) 0.16449(18) 0.0426(8) Uani 1 1 d . . .
F40 F 0.9875(2) 0.47745(17) 0.27154(17) 0.0303(6) Uani 1 1 d . . .
P1 P 0.24657(9) 0.07907(7) 0.15694(6) 0.0157(2) Uani 1 1 d . . .
P2 P 0.27940(9) 0.24848(7) 0.07776(6) 0.0138(2) Uani 1 1 d . . .
P3 P 0.73642(9) 0.20931(7) 0.40076(6) 0.0147(2) Uani 1 1 d . . .
P4 P 0.79214(9) 0.36532(7) 0.31515(6) 0.0148(2) Uani 1 1 d . . .
Ru1 Ru 0.36654(3) 0.22613(2) 0.201236(18) 0.01269(10) Uani 1 1 d . . .
Ru2 Ru 0.63153(3) 0.28726(2) 0.326645(18) 0.01286(10) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.388(6) . ?
C1 C2 1.394(6) . ?
C1 P1 1.873(4) . ?
C2 F1 1.350(5) . ?
C2 C3 1.360(6) . ?
C3 F2 1.343(5) . ?
C3 C4 1.391(6) . ?
C4 F3 1.342(5) . ?
C4 C5 1.369(7) . ?
C5 F4 1.343(5) . ?
C5 C6 1.380(7) . ?
C6 F5 1.345(5) . ?
C7 C8 1.372(6) . ?
C7 C12 1.393(6) . ?
C7 P1 1.844(4) . ?
C8 F10 1.362(5) . ?
C8 C9 1.379(6) . ?
C9 F9 1.344(5) . ?
C9 C10 1.390(6) . ?
C10 C11 1.350(6) . ?
C10 F8 1.350(5) . ?
C11 F7 1.354(5) . ?
C11 C12 1.379(6) . ?
C12 F6 1.334(5) . ?
C13 C14 1.515(6) . ?
C13 P1 1.839(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 P2 1.851(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.383(6) . ?
C15 C16 1.385(6) . ?
C15 P2 1.846(4) . ?
C16 F11 1.345(5) . ?
C16 C17 1.381(6) . ?
C17 F12 1.338(5) . ?
C17 C18 1.380(6) . ?
C18 F13 1.332(5) . ?
C18 C19 1.386(6) . ?
C19 F14 1.338(5) . ?
C19 C20 1.382(6) . ?
C20 F15 1.348(5) . ?
C21 C22 1.380(6) . ?
C21 C26 1.397(6) . ?
C21 P2 1.866(4) . ?
C22 F16 1.338(4) . ?
C22 C23 1.378(6) . ?
C23 F17 1.336(5) . ?
C23 C24 1.381(6) . ?
C24 F18 1.347(5) . ?
C24 C25 1.376(6) . ?
C25 F19 1.351(5) . ?
C25 C26 1.373(6) . ?
C26 F20 1.353(5) . ?
C27 C28 1.380(6) . ?
C27 C32 1.397(6) . ?
C27 P3 1.859(4) . ?
C28 F25 1.331(5) . ?
C28 C29 1.381(6) . ?
C29 F24 1.346(5) . ?
C29 C30 1.376(6) . ?
C30 F23 1.334(5) . ?
C30 C31 1.375(6) . ?
C31 F22 1.345(5) . ?
C31 C32 1.373(6) . ?
C32 F21 1.349(5) . ?
C33 C34 1.392(6) . ?
C33 C38 1.393(6) . ?
C33 P3 1.852(4) . ?
C34 F30 1.348(4) . ?
C34 C35 1.381(6) . ?
C35 F29 1.345(5) . ?
C35 C36 1.372(6) . ?
C36 F28 1.335(5) . ?
C36 C37 1.367(6) . ?
C37 F27 1.349(5) . ?
C37 C38 1.376(6) . ?
C38 F26 1.351(5) . ?
C39 C40 1.525(6) . ?
C39 P3 1.869(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 P4 1.829(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.399(6) . ?
C41 C42 1.401(6) . ?
C41 P4 1.858(4) . ?
C42 F36 1.347(5) . ?
C42 C43 1.359(6) . ?
C43 F37 1.340(5) . ?
C43 C44 1.380(7) . ?
C44 F38 1.345(5) . ?
C44 C45 1.371(7) . ?
C45 F39 1.340(5) . ?
C45 C46 1.377(7) . ?
C46 F40 1.349(5) . ?
C47 C48 1.375(6) . ?
C47 C52 1.392(5) . ?
C47 P4 1.836(4) . ?
C48 F35 1.348(4) . ?
C48 C49 1.372(6) . ?
C49 F34 1.352(5) . ?
C49 C50 1.392(6) . ?
C50 F33 1.345(5) . ?
C50 C51 1.375(6) . ?
C51 F32 1.345(5) . ?
C51 C52 1.367(6) . ?
C52 F31 1.350(5) . ?
Cl1 Ru1 2.4182(11) . ?
Cl2 Ru2 2.4678(10) . ?
Cl2 Ru1 2.4970(10) . ?
Cl3 Ru2 2.3889(10) . ?
Cl3 Ru1 2.3902(11) . ?
Cl4 Ru1 2.4899(10) . ?
Cl4 Ru2 2.4950(10) . ?
Cl5 Ru2 2.4174(10) . ?
P1 Ru1 2.2399(11) . ?
P2 Ru1 2.2434(10) . ?
P3 Ru2 2.2580(11) . ?
P4 Ru2 2.2067(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
C6 C1 C2 114.5(4) . . ?
C6 C1 P1 125.4(4) . . ?
C2 C1 P1 118.4(3) . . ?
F1 C2 C3 115.7(4) . . ?
F1 C2 C1 120.0(4) . . ?
C3 C2 C1 124.0(4) . . ?
F2 C3 C2 121.6(4) . . ?
F2 C3 C4 119.0(4) . . ?
C2 C3 C4 119.3(4) . . ?
F3 C4 C5 121.0(4) . . ?
F3 C4 C3 119.9(4) . . ?
C5 C4 C3 119.0(4) . . ?
F4 C5 C4 120.1(4) . . ?
F4 C5 C6 119.6(4) . . ?
C4 C5 C6 120.2(4) . . ?
F5 C6 C5 114.8(4) . . ?
F5 C6 C1 122.3(4) . . ?
C5 C6 C1 122.9(4) . . ?
C8 C7 C12 116.1(4) . . ?
C8 C7 P1 123.4(3) . . ?
C12 C7 P1 120.0(3) . . ?
F10 C8 C7 121.3(4) . . ?
F10 C8 C9 115.3(4) . . ?
C7 C8 C9 123.3(4) . . ?
F9 C9 C8 121.4(4) . . ?
F9 C9 C10 120.2(4) . . ?
C8 C9 C10 118.4(4) . . ?
C11 C10 F8 121.2(4) . . ?
C11 C10 C9 120.2(4) . . ?
F8 C10 C9 118.6(4) . . ?
C10 C11 F7 119.9(4) . . ?
C10 C11 C12 120.2(4) . . ?
F7 C11 C12 120.0(4) . . ?
F6 C12 C11 117.6(4) . . ?
F6 C12 C7 120.4(4) . . ?
C11 C12 C7 121.9(4) . . ?
C14 C13 P1 111.2(3) . . ?
C14 C13 H13A 109.4 . . ?
P1 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
P1 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 P2 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
P2 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C20 C15 C16 116.2(4) . . ?
C20 C15 P2 126.7(3) . . ?
C16 C15 P2 116.9(3) . . ?
F11 C16 C17 117.6(4) . . ?
F11 C16 C15 119.4(4) . . ?
C17 C16 C15 123.0(4) . . ?
F12 C17 C18 119.6(4) . . ?
F12 C17 C16 121.2(4) . . ?
C18 C17 C16 119.2(4) . . ?
F13 C18 C17 120.5(4) . . ?
F13 C18 C19 120.1(4) . . ?
C17 C18 C19 119.5(4) . . ?
F14 C19 C20 120.5(4) . . ?
F14 C19 C18 119.8(4) . . ?
C20 C19 C18 119.7(4) . . ?
F15 C20 C19 116.3(4) . . ?
F15 C20 C15 121.3(4) . . ?
C19 C20 C15 122.3(4) . . ?
C22 C21 C26 115.2(4) . . ?
C22 C21 P2 125.2(3) . . ?
C26 C21 P2 119.6(3) . . ?
F16 C22 C23 115.1(4) . . ?
F16 C22 C21 121.7(4) . . ?
C23 C22 C21 123.2(4) . . ?
F17 C23 C22 120.6(4) . . ?
F17 C23 C24 119.7(4) . . ?
C22 C23 C24 119.7(4) . . ?
F18 C24 C25 120.0(4) . . ?
F18 C24 C23 120.9(4) . . ?
C25 C24 C23 119.0(4) . . ?
F19 C25 C26 120.6(4) . . ?
F19 C25 C24 119.5(4) . . ?
C26 C25 C24 119.9(4) . . ?
F20 C26 C25 116.2(4) . . ?
F20 C26 C21 121.0(4) . . ?
C25 C26 C21 122.9(4) . . ?
C28 C27 C32 116.0(4) . . ?
C28 C27 P3 122.3(3) . . ?
C32 C27 P3 121.5(3) . . ?
F25 C28 C27 121.6(4) . . ?
F25 C28 C29 116.0(4) . . ?
C27 C28 C29 122.3(4) . . ?
F24 C29 C30 120.1(4) . . ?
F24 C29 C28 119.7(4) . . ?
C30 C29 C28 120.1(4) . . ?
F23 C30 C31 120.4(4) . . ?
F23 C30 C29 120.6(4) . . ?
C31 C30 C29 119.1(4) . . ?
F22 C31 C32 120.7(4) . . ?
F22 C31 C30 119.2(4) . . ?
C32 C31 C30 120.1(4) . . ?
F21 C32 C31 117.4(4) . . ?
F21 C32 C27 120.3(4) . . ?
C31 C32 C27 122.3(4) . . ?
C34 C33 C38 114.8(4) . . ?
C34 C33 P3 119.2(3) . . ?
C38 C33 P3 125.5(3) . . ?
F30 C34 C35 117.6(4) . . ?
F30 C34 C33 119.6(4) . . ?
C35 C34 C33 122.9(4) . . ?
F29 C35 C36 120.2(4) . . ?
F29 C35 C34 120.0(4) . . ?
C36 C35 C34 119.8(4) . . ?
F28 C36 C37 120.6(4) . . ?
F28 C36 C35 120.0(4) . . ?
C37 C36 C35 119.3(4) . . ?
F27 C37 C36 120.0(4) . . ?
F27 C37 C38 119.9(4) . . ?
C36 C37 C38 120.1(4) . . ?
F26 C38 C37 116.1(4) . . ?
F26 C38 C33 121.0(4) . . ?
C37 C38 C33 123.0(4) . . ?
C40 C39 P3 110.1(3) . . ?
C40 C39 H39A 109.6 . . ?
P3 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
P3 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 P4 104.6(3) . . ?
C39 C40 H40A 110.8 . . ?
P4 C40 H40A 110.8 . . ?
C39 C40 H40B 110.8 . . ?
P4 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C46 C41 C42 114.4(4) . . ?
C46 C41 P4 120.4(3) . . ?
C42 C41 P4 125.2(3) . . ?
F36 C42 C43 117.0(4) . . ?
F36 C42 C41 120.0(4) . . ?
C43 C42 C41 123.0(4) . . ?
F37 C43 C42 119.9(4) . . ?
F37 C43 C44 120.0(4) . . ?
C42 C43 C44 120.1(5) . . ?
F38 C44 C45 120.2(5) . . ?
F38 C44 C43 120.0(5) . . ?
C45 C44 C43 119.8(4) . . ?
F39 C45 C44 121.1(5) . . ?
F39 C45 C46 119.9(5) . . ?
C44 C45 C46 119.0(4) . . ?
F40 C46 C45 116.3(4) . . ?
F40 C46 C41 120.1(4) . . ?
C45 C46 C41 123.5(4) . . ?
C48 C47 C52 115.9(4) . . ?
C48 C47 P4 124.6(3) . . ?
C52 C47 P4 119.1(3) . . ?
F35 C48 C49 116.1(4) . . ?
F35 C48 C47 120.9(4) . . ?
C49 C48 C47 122.9(4) . . ?
F34 C49 C48 121.2(4) . . ?
F34 C49 C50 119.4(4) . . ?
C48 C49 C50 119.3(4) . . ?
F33 C50 C51 120.6(4) . . ?
F33 C50 C49 120.0(4) . . ?
C51 C50 C49 119.3(4) . . ?
F32 C51 C52 120.9(4) . . ?
F32 C51 C50 119.5(4) . . ?
C52 C51 C50 119.6(4) . . ?
F31 C52 C51 117.7(3) . . ?
F31 C52 C47 119.4(4) . . ?
C51 C52 C47 122.9(4) . . ?
Ru2 Cl2 Ru1 82.43(3) . . ?
Ru2 Cl3 Ru1 86.39(3) . . ?
Ru1 Cl4 Ru2 82.03(3) . . ?
C13 P1 C7 107.49(19) . . ?
C13 P1 C1 93.49(19) . . ?
C7 P1 C1 102.27(19) . . ?
C13 P1 Ru1 111.10(14) . . ?
C7 P1 Ru1 110.67(14) . . ?
C1 P1 Ru1 129.33(14) . . ?
C15 P2 C14 109.38(19) . . ?
C15 P2 C21 96.54(18) . . ?
C14 P2 C21 97.47(19) . . ?
C15 P2 Ru1 118.07(13) . . ?
C14 P2 Ru1 107.32(13) . . ?
C21 P2 Ru1 125.72(13) . . ?
C33 P3 C27 97.77(18) . . ?
C33 P3 C39 106.52(18) . . ?
C27 P3 C39 102.20(19) . . ?
C33 P3 Ru2 112.39(14) . . ?
C27 P3 Ru2 127.45(14) . . ?
C39 P3 Ru2 108.51(13) . . ?
C40 P4 C47 111.06(19) . . ?
C40 P4 C41 97.6(2) . . ?
C47 P4 C41 101.34(18) . . ?
C40 P4 Ru2 107.76(14) . . ?
C47 P4 Ru2 112.32(14) . . ?
C41 P4 Ru2 125.64(13) . . ?
P1 Ru1 P2 85.33(4) . . ?
P1 Ru1 Cl3 97.82(4) . . ?
P2 Ru1 Cl3 101.79(4) . . ?
P1 Ru1 Cl1 89.85(4) . . ?
P2 Ru1 Cl1 85.82(4) . . ?
Cl3 Ru1 Cl1 169.56(3) . . ?
P1 Ru1 Cl4 93.68(4) . . ?
P2 Ru1 Cl4 175.35(4) . . ?
Cl3 Ru1 Cl4 82.84(3) . . ?
Cl1 Ru1 Cl4 89.64(3) . . ?
P1 Ru1 Cl2 172.53(4) . . ?
P2 Ru1 Cl2 101.51(4) . . ?
Cl3 Ru1 Cl2 77.97(3) . . ?
Cl1 Ru1 Cl2 93.62(4) . . ?
Cl4 Ru1 Cl2 79.75(3) . . ?
P4 Ru2 P3 83.81(4) . . ?
P4 Ru2 Cl3 97.85(4) . . ?
P3 Ru2 Cl3 108.91(4) . . ?
P4 Ru2 Cl5 88.66(4) . . ?
P3 Ru2 Cl5 86.54(4) . . ?
Cl3 Ru2 Cl5 163.72(4) . . ?
P4 Ru2 Cl2 99.01(4) . . ?
P3 Ru2 Cl2 171.68(4) . . ?
Cl3 Ru2 Cl2 78.57(3) . . ?
Cl5 Ru2 Cl2 85.70(3) . . ?
P4 Ru2 Cl4 178.91(4) . . ?
P3 Ru2 Cl4 96.86(4) . . ?
Cl3 Ru2 Cl4 82.76(3) . . ?
Cl5 Ru2 Cl4 90.52(3) . . ?
Cl2 Ru2 Cl4 80.21(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 169.3(4) . . . . ?
P1 C1 C2 F1 3.4(5) . . . . ?
C6 C1 C2 C3 -4.8(6) . . . . ?
P1 C1 C2 C3 -170.8(4) . . . . ?
F1 C2 C3 F2 6.1(6) . . . . ?
C1 C2 C3 F2 -179.5(4) . . . . ?
F1 C2 C3 C4 -170.4(4) . . . . ?
C1 C2 C3 C4 4.0(7) . . . . ?
F2 C3 C4 F3 -1.9(6) . . . . ?
C2 C3 C4 F3 174.7(4) . . . . ?
F2 C3 C4 C5 -177.8(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
F3 C4 C5 F4 -0.1(6) . . . . ?
C3 C4 C5 F4 175.8(4) . . . . ?
F3 C4 C5 C6 -176.1(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
F4 C5 C6 F5 1.4(6) . . . . ?
C4 C5 C6 F5 177.5(4) . . . . ?
F4 C5 C6 C1 -176.9(4) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C2 C1 C6 F5 -175.0(4) . . . . ?
P1 C1 C6 F5 -10.2(6) . . . . ?
C2 C1 C6 C5 3.2(6) . . . . ?
P1 C1 C6 C5 168.0(3) . . . . ?
C12 C7 C8 F10 -179.7(4) . . . . ?
P1 C7 C8 F10 8.7(6) . . . . ?
C12 C7 C8 C9 -1.1(7) . . . . ?
P1 C7 C8 C9 -172.7(4) . . . . ?
F10 C8 C9 F9 -2.7(6) . . . . ?
C7 C8 C9 F9 178.6(4) . . . . ?
F10 C8 C9 C10 179.7(4) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
F9 C9 C10 C11 -178.9(4) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
F9 C9 C10 F8 1.7(7) . . . . ?
C8 C9 C10 F8 179.4(4) . . . . ?
F8 C10 C11 F7 -0.2(7) . . . . ?
C9 C10 C11 F7 -179.6(4) . . . . ?
F8 C10 C11 C12 -179.1(4) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C11 C12 F6 -177.1(4) . . . . ?
F7 C11 C12 F6 4.0(6) . . . . ?
C10 C11 C12 C7 -1.6(7) . . . . ?
F7 C11 C12 C7 179.5(4) . . . . ?
C8 C7 C12 F6 176.7(4) . . . . ?
P1 C7 C12 F6 -11.4(5) . . . . ?
C8 C7 C12 C11 1.4(6) . . . . ?
P1 C7 C12 C11 173.3(3) . . . . ?
P1 C13 C14 P2 36.7(4) . . . . ?
C20 C15 C16 F11 178.4(3) . . . . ?
P2 C15 C16 F11 2.6(5) . . . . ?
C20 C15 C16 C17 0.4(6) . . . . ?
P2 C15 C16 C17 -175.4(3) . . . . ?
F11 C16 C17 F12 0.5(6) . . . . ?
C15 C16 C17 F12 178.5(4) . . . . ?
F11 C16 C17 C18 -176.3(4) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
F12 C17 C18 F13 -0.2(6) . . . . ?
C16 C17 C18 F13 176.6(4) . . . . ?
F12 C17 C18 C19 -179.9(4) . . . . ?
C16 C17 C18 C19 -3.1(6) . . . . ?
F13 C18 C19 F14 0.6(6) . . . . ?
C17 C18 C19 F14 -179.7(4) . . . . ?
F13 C18 C19 C20 -177.2(4) . . . . ?
C17 C18 C19 C20 2.5(7) . . . . ?
F14 C19 C20 F15 -1.4(6) . . . . ?
C18 C19 C20 F15 176.4(4) . . . . ?
F14 C19 C20 C15 -178.2(4) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C16 C15 C20 F15 -177.7(3) . . . . ?
P2 C15 C20 F15 -2.4(6) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
P2 C15 C20 C19 174.3(3) . . . . ?
C26 C21 C22 F16 -176.1(4) . . . . ?
P2 C21 C22 F16 5.4(6) . . . . ?
C26 C21 C22 C23 2.4(6) . . . . ?
P2 C21 C22 C23 -176.1(3) . . . . ?
F16 C22 C23 F17 -2.0(6) . . . . ?
C21 C22 C23 F17 179.5(4) . . . . ?
F16 C22 C23 C24 177.8(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
F17 C23 C24 F18 -1.0(6) . . . . ?
C22 C23 C24 F18 179.2(4) . . . . ?
F17 C23 C24 C25 178.5(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
F18 C24 C25 F19 2.8(6) . . . . ?
C23 C24 C25 F19 -176.7(4) . . . . ?
F18 C24 C25 C26 -179.0(4) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
F19 C25 C26 F20 -0.5(6) . . . . ?
C24 C25 C26 F20 -178.7(4) . . . . ?
F19 C25 C26 C21 178.5(4) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C22 C21 C26 F20 176.8(4) . . . . ?
P2 C21 C26 F20 -4.6(6) . . . . ?
C22 C21 C26 C25 -2.1(6) . . . . ?
P2 C21 C26 C25 176.5(3) . . . . ?
C32 C27 C28 F25 176.2(4) . . . . ?
P3 C27 C28 F25 1.4(6) . . . . ?
C32 C27 C28 C29 -1.6(6) . . . . ?
P3 C27 C28 C29 -176.5(3) . . . . ?
F25 C28 C29 F24 1.3(6) . . . . ?
C27 C28 C29 F24 179.3(4) . . . . ?
F25 C28 C29 C30 -176.4(4) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
F24 C29 C30 F23 0.1(6) . . . . ?
C28 C29 C30 F23 177.8(4) . . . . ?
F24 C29 C30 C31 -178.1(4) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
F23 C30 C31 F22 0.9(6) . . . . ?
C29 C30 C31 F22 179.0(4) . . . . ?
F23 C30 C31 C32 -178.9(4) . . . . ?
C29 C30 C31 C32 -0.7(6) . . . . ?
F22 C31 C32 F21 -0.6(6) . . . . ?
C30 C31 C32 F21 179.1(4) . . . . ?
F22 C31 C32 C27 -179.1(4) . . . . ?
C30 C31 C32 C27 0.7(6) . . . . ?
C28 C27 C32 F21 -177.9(3) . . . . ?
P3 C27 C32 F21 -3.0(5) . . . . ?
C28 C27 C32 C31 0.5(6) . . . . ?
P3 C27 C32 C31 175.4(3) . . . . ?
C38 C33 C34 F30 -178.3(4) . . . . ?
P3 C33 C34 F30 8.9(5) . . . . ?
C38 C33 C34 C35 1.6(6) . . . . ?
P3 C33 C34 C35 -171.2(3) . . . . ?
F30 C34 C35 F29 -3.0(6) . . . . ?
C33 C34 C35 F29 177.1(4) . . . . ?
F30 C34 C35 C36 177.7(4) . . . . ?
C33 C34 C35 C36 -2.2(7) . . . . ?
F29 C35 C36 F28 1.1(6) . . . . ?
C34 C35 C36 F28 -179.7(4) . . . . ?
F29 C35 C36 C37 -179.1(4) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
F28 C36 C37 F27 0.4(7) . . . . ?
C35 C36 C37 F27 -179.5(4) . . . . ?
F28 C36 C37 C38 -178.0(4) . . . . ?
C35 C36 C37 C38 2.2(7) . . . . ?
F27 C37 C38 F26 -2.1(6) . . . . ?
C36 C37 C38 F26 176.3(4) . . . . ?
F27 C37 C38 C33 178.9(4) . . . . ?
C36 C37 C38 C33 -2.7(7) . . . . ?
C34 C33 C38 F26 -178.2(4) . . . . ?
P3 C33 C38 F26 -5.8(6) . . . . ?
C34 C33 C38 C37 0.8(6) . . . . ?
P3 C33 C38 C37 173.1(4) . . . . ?
P3 C39 C40 P4 -47.1(3) . . . . ?
C46 C41 C42 F36 172.0(4) . . . . ?
P4 C41 C42 F36 -6.3(6) . . . . ?
C46 C41 C42 C43 -5.7(6) . . . . ?
P4 C41 C42 C43 176.1(3) . . . . ?
F36 C42 C43 F37 5.6(6) . . . . ?
C41 C42 C43 F37 -176.7(4) . . . . ?
F36 C42 C43 C44 -175.5(4) . . . . ?
C41 C42 C43 C44 2.2(7) . . . . ?
F37 C43 C44 F38 1.5(6) . . . . ?
C42 C43 C44 F38 -177.4(4) . . . . ?
F37 C43 C44 C45 -177.5(4) . . . . ?
C42 C43 C44 C45 3.6(7) . . . . ?
F38 C44 C45 F39 -2.3(7) . . . . ?
C43 C44 C45 F39 176.7(4) . . . . ?
F38 C44 C45 C46 175.6(4) . . . . ?
C43 C44 C45 C46 -5.4(7) . . . . ?
F39 C45 C46 F40 -3.0(6) . . . . ?
C44 C45 C46 F40 179.0(4) . . . . ?
F39 C45 C46 C41 179.5(4) . . . . ?
C44 C45 C46 C41 1.6(7) . . . . ?
C42 C41 C46 F40 -173.6(4) . . . . ?
P4 C41 C46 F40 4.7(5) . . . . ?
C42 C41 C46 C45 3.8(6) . . . . ?
P4 C41 C46 C45 -177.9(3) . . . . ?
C52 C47 C48 F35 179.7(4) . . . . ?
P4 C47 C48 F35 6.9(6) . . . . ?
C52 C47 C48 C49 -1.4(6) . . . . ?
P4 C47 C48 C49 -174.2(3) . . . . ?
F35 C48 C49 F34 -0.5(6) . . . . ?
C47 C48 C49 F34 -179.5(4) . . . . ?
F35 C48 C49 C50 179.7(4) . . . . ?
C47 C48 C49 C50 0.7(7) . . . . ?
F34 C49 C50 F33 0.9(6) . . . . ?
C48 C49 C50 F33 -179.3(4) . . . . ?
F34 C49 C50 C51 -179.3(4) . . . . ?
C48 C49 C50 C51 0.5(7) . . . . ?
F33 C50 C51 F32 -0.1(6) . . . . ?
C49 C50 C51 F32 -180.0(4) . . . . ?
F33 C50 C51 C52 178.8(4) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
F32 C51 C52 F31 0.0(6) . . . . ?
C50 C51 C52 F31 -178.9(4) . . . . ?
F32 C51 C52 C47 179.2(4) . . . . ?
C50 C51 C52 C47 0.3(7) . . . . ?
C48 C47 C52 F31 -179.9(4) . . . . ?
P4 C47 C52 F31 -6.7(5) . . . . ?
C48 C47 C52 C51 0.9(6) . . . . ?
P4 C47 C52 C51 174.1(3) . . . . ?
C14 C13 P1 C7 104.0(3) . . . . ?
C14 C13 P1 C1 -151.9(3) . . . . ?
C14 C13 P1 Ru1 -17.2(3) . . . . ?
C8 C7 P1 C13 -32.5(4) . . . . ?
C12 C7 P1 C13 156.2(3) . . . . ?
C8 C7 P1 C1 -130.2(4) . . . . ?
C12 C7 P1 C1 58.5(4) . . . . ?
C8 C7 P1 Ru1 88.9(4) . . . . ?
C12 C7 P1 Ru1 -82.3(4) . . . . ?
C6 C1 P1 C13 -88.8(4) . . . . ?
C2 C1 P1 C13 75.5(3) . . . . ?
C6 C1 P1 C7 20.0(4) . . . . ?
C2 C1 P1 C7 -175.7(3) . . . . ?
C6 C1 P1 Ru1 150.2(3) . . . . ?
C2 C1 P1 Ru1 -45.6(4) . . . . ?
C20 C15 P2 C14 -14.7(4) . . . . ?
C16 C15 P2 C14 160.5(3) . . . . ?
C20 C15 P2 C21 -115.1(4) . . . . ?
C16 C15 P2 C21 60.2(3) . . . . ?
C20 C15 P2 Ru1 108.3(4) . . . . ?
C16 C15 P2 Ru1 -76.4(3) . . . . ?
C13 C14 P2 C15 88.0(3) . . . . ?
C13 C14 P2 C21 -172.3(3) . . . . ?
C13 C14 P2 Ru1 -41.2(3) . . . . ?
C22 C21 P2 C15 -122.9(4) . . . . ?
C26 C21 P2 C15 58.7(4) . . . . ?
C22 C21 P2 C14 126.5(4) . . . . ?
C26 C21 P2 C14 -51.9(4) . . . . ?
C22 C21 P2 Ru1 8.9(4) . . . . ?
C26 C21 P2 Ru1 -169.6(3) . . . . ?
C34 C33 P3 C27 -59.5(4) . . . . ?
C38 C33 P3 C27 128.4(4) . . . . ?
C34 C33 P3 C39 -164.7(3) . . . . ?
C38 C33 P3 C39 23.2(4) . . . . ?
C34 C33 P3 Ru2 76.5(3) . . . . ?
C38 C33 P3 Ru2 -95.5(4) . . . . ?
C28 C27 P3 C33 109.6(4) . . . . ?
C32 C27 P3 C33 -64.9(4) . . . . ?
C28 C27 P3 C39 -141.6(3) . . . . ?
C32 C27 P3 C39 43.9(4) . . . . ?
C28 C27 P3 Ru2 -16.5(4) . . . . ?
C32 C27 P3 Ru2 169.0(3) . . . . ?
C40 C39 P3 C33 -97.9(3) . . . . ?
C40 C39 P3 C27 160.1(3) . . . . ?
C40 C39 P3 Ru2 23.3(3) . . . . ?
C39 C40 P4 C47 177.3(3) . . . . ?
C39 C40 P4 C41 -77.4(3) . . . . ?
C39 C40 P4 Ru2 53.9(3) . . . . ?
C48 C47 P4 C40 -31.7(4) . . . . ?
C52 C47 P4 C40 155.7(3) . . . . ?
C48 C47 P4 C41 -134.5(4) . . . . ?
C52 C47 P4 C41 52.9(4) . . . . ?
C48 C47 P4 Ru2 89.1(4) . . . . ?
C52 C47 P4 Ru2 -83.5(3) . . . . ?
C46 C41 P4 C40 -75.9(4) . . . . ?
C42 C41 P4 C40 102.2(4) . . . . ?
C46 C41 P4 C47 37.5(4) . . . . ?
C42 C41 P4 C47 -144.4(4) . . . . ?
C46 C41 P4 Ru2 165.8(3) . . . . ?
C42 C41 P4 Ru2 -16.0(4) . . . . ?
C13 P1 Ru1 P2 -6.20(16) . . . . ?
C7 P1 Ru1 P2 -125.53(15) . . . . ?
C1 P1 Ru1 P2 107.41(17) . . . . ?
C13 P1 Ru1 Cl3 -107.49(16) . . . . ?
C7 P1 Ru1 Cl3 133.18(15) . . . . ?
C1 P1 Ru1 Cl3 6.13(17) . . . . ?
C13 P1 Ru1 Cl1 79.62(16) . . . . ?
C7 P1 Ru1 Cl1 -39.71(15) . . . . ?
C1 P1 Ru1 Cl1 -166.77(17) . . . . ?
C13 P1 Ru1 Cl4 169.25(16) . . . . ?
C7 P1 Ru1 Cl4 49.92(15) . . . . ?
C1 P1 Ru1 Cl4 -77.14(17) . . . . ?
C13 P1 Ru1 Cl2 -162.7(3) . . . . ?
C7 P1 Ru1 Cl2 78.0(3) . . . . ?
C1 P1 Ru1 Cl2 -49.1(4) . . . . ?
C15 P2 Ru1 P1 -100.45(15) . . . . ?
C14 P2 Ru1 P1 23.62(16) . . . . ?
C21 P2 Ru1 P1 136.70(17) . . . . ?
C15 P2 Ru1 Cl3 -3.42(15) . . . . ?
C14 P2 Ru1 Cl3 120.65(16) . . . . ?
C21 P2 Ru1 Cl3 -126.27(17) . . . . ?
C15 P2 Ru1 Cl1 169.36(15) . . . . ?
C14 P2 Ru1 Cl1 -66.57(16) . . . . ?
C21 P2 Ru1 Cl1 46.51(17) . . . . ?
C15 P2 Ru1 Cl4 -178(31) . . . . ?
C14 P2 Ru1 Cl4 -54.2(5) . . . . ?
C21 P2 Ru1 Cl4 58.9(5) . . . . ?
C15 P2 Ru1 Cl2 76.52(15) . . . . ?
C14 P2 Ru1 Cl2 -159.41(16) . . . . ?
C21 P2 Ru1 Cl2 -46.33(17) . . . . ?
Ru2 Cl3 Ru1 P1 -130.73(3) . . . . ?
Ru2 Cl3 Ru1 P2 142.45(3) . . . . ?
Ru2 Cl3 Ru1 Cl1 6.2(2) . . . . ?
Ru2 Cl3 Ru1 Cl4 -37.98(3) . . . . ?
Ru2 Cl3 Ru1 Cl2 43.01(3) . . . . ?
Ru2 Cl4 Ru1 P1 133.85(4) . . . . ?
Ru2 Cl4 Ru1 P2 -148.7(4) . . . . ?
Ru2 Cl4 Ru1 Cl3 36.42(3) . . . . ?
Ru2 Cl4 Ru1 Cl1 -136.32(3) . . . . ?
Ru2 Cl4 Ru1 Cl2 -42.58(3) . . . . ?
Ru2 Cl2 Ru1 P1 14.6(3) . . . . ?
Ru2 Cl2 Ru1 P2 -141.45(4) . . . . ?
Ru2 Cl2 Ru1 Cl3 -41.67(3) . . . . ?
Ru2 Cl2 Ru1 Cl1 132.09(3) . . . . ?
Ru2 Cl2 Ru1 Cl4 43.11(3) . . . . ?
C40 P4 Ru2 P3 -31.74(16) . . . . ?
C47 P4 Ru2 P3 -154.38(15) . . . . ?
C41 P4 Ru2 P3 81.85(16) . . . . ?
C40 P4 Ru2 Cl3 -140.05(15) . . . . ?
C47 P4 Ru2 Cl3 97.31(15) . . . . ?
C41 P4 Ru2 Cl3 -26.46(16) . . . . ?
C40 P4 Ru2 Cl5 54.93(16) . . . . ?
C47 P4 Ru2 Cl5 -67.71(15) . . . . ?
C41 P4 Ru2 Cl5 168.52(16) . . . . ?
C40 P4 Ru2 Cl2 140.36(15) . . . . ?
C47 P4 Ru2 Cl2 17.72(15) . . . . ?
C41 P4 Ru2 Cl2 -106.05(16) . . . . ?
C40 P4 Ru2 Cl4 96(2) . . . . ?
C47 P4 Ru2 Cl4 -27(2) . . . . ?
C41 P4 Ru2 Cl4 -150(2) . . . . ?
C33 P3 Ru2 P4 125.10(14) . . . . ?
C27 P3 Ru2 P4 -114.92(17) . . . . ?
C39 P3 Ru2 P4 7.57(15) . . . . ?
C33 P3 Ru2 Cl3 -138.70(14) . . . . ?
C27 P3 Ru2 Cl3 -18.72(17) . . . . ?
C39 P3 Ru2 Cl3 103.77(15) . . . . ?
C33 P3 Ru2 Cl5 36.08(14) . . . . ?
C27 P3 Ru2 Cl5 156.05(17) . . . . ?
C39 P3 Ru2 Cl5 -81.45(15) . . . . ?
C33 P3 Ru2 Cl2 14.8(3) . . . . ?
C27 P3 Ru2 Cl2 134.8(3) . . . . ?
C39 P3 Ru2 Cl2 -102.7(3) . . . . ?
C33 P3 Ru2 Cl4 -54.03(14) . . . . ?
C27 P3 Ru2 Cl4 65.95(17) . . . . ?
C39 P3 Ru2 Cl4 -171.56(15) . . . . ?
Ru1 Cl3 Ru2 P4 -141.19(4) . . . . ?
Ru1 Cl3 Ru2 P3 132.69(4) . . . . ?
Ru1 Cl3 Ru2 Cl5 -28.37(13) . . . . ?
Ru1 Cl3 Ru2 Cl2 -43.53(3) . . . . ?
Ru1 Cl3 Ru2 Cl4 37.89(3) . . . . ?
Ru1 Cl2 Ru2 P4 137.84(4) . . . . ?
Ru1 Cl2 Ru2 P3 -112.9(2) . . . . ?
Ru1 Cl2 Ru2 Cl3 41.59(3) . . . . ?
Ru1 Cl2 Ru2 Cl5 -134.20(3) . . . . ?
Ru1 Cl2 Ru2 Cl4 -42.93(3) . . . . ?
Ru1 Cl4 Ru2 P4 87(2) . . . . ?
Ru1 Cl4 Ru2 P3 -144.74(4) . . . . ?
Ru1 Cl4 Ru2 Cl3 -36.45(3) . . . . ?
Ru1 Cl4 Ru2 Cl5 128.68(3) . . . . ?
Ru1 Cl4 Ru2 Cl2 43.13(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.136

_platon_squeeze_details          
;
The title compound 2 contains two water molecules which are showing high 
thermal vibrations and the two diacetonealcohol in the unit cell which
is believed to be disordered and could not be modelled successfully. 
Therefore, contributions of them wereremoved from the diffraction 
data with the SQUEEZE procedure in PLATON (Spek, 2009).

The electron count of 148 electrons per unit cell could correspond to 
the two water molecules and the two diacetone alcohol molecules in the
unit cell. Hence corresponding to the electron counts in the SQUEEZE 
one water molecule and a diacetone alcohol could be accounted per formula
unit and the molecular formula in the INS file was modified accordingly.

As the squeeze command was used to remove the disordered solvents a void
is created.



;
_database_code_depnum_ccdc_archive 'CCDC 936513'
#######################################################################
#
#                 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_rdfbpy3_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H15 Cl11 F20 N2 P2 Ru'
_chemical_formula_sum            'C39 H15 Cl11 F20 N2 P2 Ru'
_chemical_formula_weight         1444.49

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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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                   11.9861(9)
_cell_length_b                   14.4311(11)
_cell_length_c                   16.8372(12)
_cell_angle_alpha                71.256(4)
_cell_angle_beta                 70.570(4)
_cell_angle_gamma                67.871(4)
_cell_volume                     2479.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    364
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      28.00

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_T_max  0.8456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47538
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         30.61
_reflns_number_total             47538
_reflns_number_gt                35276
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.
 
 All the hydrogen atoms were geometrically fixed and allowed to ride along 
 with the bonded non hydrogen atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0919P)²+7.4128P] where P=(Fo²+2Fc²)/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         47538
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.003

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 0.508092(17) 0.779341(14) 0.723693(11) 0.02284(5) Uani 1 1 d . . .
P2 P 0.39341(6) 0.77913(5) 0.86235(4) 0.02507(13) Uani 1 1 d . . .
P1 P 0.51101(6) 0.61218(5) 0.75651(4) 0.02439(13) Uani 1 1 d . . .
N1 N 0.50533(18) 0.93573(15) 0.68190(12) 0.0251(4) Uani 1 1 d . . .
N2 N 0.62472(18) 0.78906(16) 0.59560(12) 0.0258(4) Uani 1 1 d . . .
Cl1 Cl 0.70328(6) 0.72243(5) 0.76160(4) 0.03330(14) Uani 1 1 d . . .
Cl2 Cl 0.31821(6) 0.84726(5) 0.67634(4) 0.03081(13) Uani 1 1 d . . .
Cl3 Cl 0.04292(18) 0.5452(2) 0.6737(3) 0.2801(19) Uani 1 1 d . . .
Cl4 Cl 0.0426(2) 0.7202(3) 0.54894(13) 0.2602(18) Uani 1 1 d . . .
Cl5 Cl 0.10142(12) 0.70188(13) 0.69870(11) 0.1222(6) Uani 1 1 d . . .
Cl6 Cl 0.17232(11) 0.26577(9) 0.92518(8) 0.0897(4) Uani 1 1 d . . .
Cl7 Cl 0.20570(12) 0.34982(11) 1.04565(10) 0.1134(5) Uani 1 1 d . . .
Cl8 Cl 0.12925(12) 0.48218(10) 0.88970(11) 0.1249(6) Uani 1 1 d . . .
Cl9 Cl 0.7881(3) 0.1435(3) 0.6458(3) 0.2761(17) Uani 1 1 d . . .
Cl10 Cl 0.80018(15) -0.05339(15) 0.69249(13) 0.1626(8) Uani 1 1 d . . .
Cl11 Cl 1.01674(15) 0.00001(17) 0.65559(12) 0.1669(9) Uani 1 1 d . . .
F1 F 0.45210(17) 0.40903(12) 0.80334(11) 0.0486(4) Uani 1 1 d . . .
F2 F 0.3650(2) 0.33656(15) 0.71930(14) 0.0733(6) Uani 1 1 d . . .
F3 F 0.32498(18) 0.44165(17) 0.56079(14) 0.0671(6) Uani 1 1 d . . .
F4 F 0.37040(16) 0.62628(14) 0.48969(11) 0.0518(5) Uani 1 1 d . . .
F5 F 0.46116(15) 0.69790(12) 0.56993(9) 0.0406(4) Uani 1 1 d . . .
F6 F 0.69730(14) 0.47357(13) 0.62412(10) 0.0440(4) Uani 1 1 d . . .
F7 F 0.91598(18) 0.34003(16) 0.63349(14) 0.0703(6) Uani 1 1 d . . .
F8 F 1.00988(17) 0.29783(17) 0.77125(15) 0.0825(7) Uani 1 1 d . . .
F9 F 0.87267(16) 0.39350(16) 0.90379(12) 0.0642(6) Uani 1 1 d . . .
F10 F 0.65190(15) 0.52729(13) 0.89757(10) 0.0433(4) Uani 1 1 d . . .
F11 F 0.17377(15) 0.72878(13) 0.85520(11) 0.0461(4) Uani 1 1 d . . .
F12 F -0.05970(16) 0.84163(18) 0.86286(14) 0.0711(6) Uani 1 1 d . . .
F13 F -0.14053(17) 1.03443(18) 0.88922(15) 0.0788(7) Uani 1 1 d . . .
F14 F 0.02034(17) 1.11039(14) 0.91099(12) 0.0627(5) Uani 1 1 d . . .
F15 F 0.25306(15) 0.99879(12) 0.90790(10) 0.0435(4) Uani 1 1 d . . .
F16 F 0.58215(15) 0.89600(13) 0.84311(11) 0.0466(4) Uani 1 1 d . . .
F17 F 0.64868(18) 0.92498(15) 0.96424(14) 0.0624(6) Uani 1 1 d . . .
F18 F 0.5328(2) 0.87212(18) 1.13297(13) 0.0791(7) Uani 1 1 d . . .
F19 F 0.3490(2) 0.78423(16) 1.17658(11) 0.0695(6) Uani 1 1 d . . .
F20 F 0.28210(17) 0.75227(13) 1.05605(10) 0.0495(4) Uani 1 1 d . . .
C1 C 0.4346(3) 1.0094(2) 0.72509(17) 0.0347(6) Uani 1 1 d . . .
H1 H 0.3878 0.9905 0.7806 0.042 Uiso 1 1 calc R . .
C2 C 0.4270(3) 1.1116(2) 0.69231(18) 0.0392(6) Uani 1 1 d . . .
H2 H 0.3774 1.1599 0.7253 0.047 Uiso 1 1 calc R . .
C3 C 0.4937(3) 1.1404(2) 0.61038(17) 0.0408(7) Uani 1 1 d . . .
H3 H 0.4914 1.2087 0.5867 0.049 Uiso 1 1 calc R . .
C4 C 0.5647(3) 1.0663(2) 0.56315(17) 0.0347(6) Uani 1 1 d . . .
H4 H 0.6093 1.0846 0.5067 0.042 Uiso 1 1 calc R . .
C5 C 0.5691(2) 0.96489(19) 0.60030(15) 0.0259(5) Uani 1 1 d . . .
C6 C 0.6416(2) 0.88221(19) 0.55454(15) 0.0257(5) Uani 1 1 d . . .
C7 C 0.7249(3) 0.8961(2) 0.47499(17) 0.0374(6) Uani 1 1 d . . .
H7 H 0.7346 0.9606 0.4473 0.045 Uiso 1 1 calc R . .
C8 C 0.7930(3) 0.8140(2) 0.43723(18) 0.0437(7) Uani 1 1 d . . .
H8 H 0.8483 0.8226 0.3834 0.052 Uiso 1 1 calc R . .
C9 C 0.7786(3) 0.7197(2) 0.47963(18) 0.0411(7) Uani 1 1 d . . .
H9 H 0.8250 0.6628 0.4558 0.049 Uiso 1 1 calc R . .
C10 C 0.6944(2) 0.7106(2) 0.55800(17) 0.0341(6) Uani 1 1 d . . .
H10 H 0.6854 0.6461 0.5865 0.041 Uiso 1 1 calc R . .
C11 C 0.3886(3) 0.64812(19) 0.92238(16) 0.0349(6) Uani 1 1 d . . .
H11A H 0.4497 0.6188 0.9567 0.042 Uiso 1 1 calc R . .
H11B H 0.3076 0.6525 0.9619 0.042 Uiso 1 1 calc R . .
C12 C 0.4132(2) 0.5769(2) 0.86542(16) 0.0328(6) Uani 1 1 d . . .
H12A H 0.3347 0.5780 0.8599 0.039 Uiso 1 1 calc R . .
H12B H 0.4540 0.5074 0.8928 0.039 Uiso 1 1 calc R . .
C13 C 0.4363(2) 0.81398(19) 0.94311(15) 0.0304(6) Uani 1 1 d . . .
C14 C 0.3775(3) 0.7907(2) 1.03034(17) 0.0382(7) Uani 1 1 d . . .
C15 C 0.4105(3) 0.8082(2) 1.09416(18) 0.0501(9) Uani 1 1 d . . .
C16 C 0.5027(3) 0.8512(2) 1.0727(2) 0.0514(9) Uani 1 1 d . . .
C17 C 0.5603(3) 0.8789(2) 0.9877(2) 0.0453(8) Uani 1 1 d . . .
C18 C 0.5261(3) 0.8610(2) 0.92415(17) 0.0345(6) Uani 1 1 d . . .
C19 C 0.7144(2) 0.4839(2) 0.82971(17) 0.0347(6) Uani 1 1 d . . .
C20 C 0.8289(3) 0.4145(2) 0.8340(2) 0.0453(8) Uani 1 1 d . . .
C21 C 0.8966(3) 0.3661(2) 0.7685(2) 0.0529(9) Uani 1 1 d . . .
C22 C 0.8506(3) 0.3865(2) 0.6992(2) 0.0481(8) Uani 1 1 d . . .
C23 C 0.7341(2) 0.4581(2) 0.69536(18) 0.0354(6) Uani 1 1 d . . .
C24 C 0.6629(2) 0.50926(18) 0.75993(16) 0.0288(5) Uani 1 1 d . . .
C25 C 0.4528(2) 0.56149(18) 0.69427(16) 0.0272(5) Uani 1 1 d . . .
C26 C 0.4285(3) 0.4679(2) 0.72742(17) 0.0351(6) Uani 1 1 d . . .
C27 C 0.3846(3) 0.4285(2) 0.6838(2) 0.0445(7) Uani 1 1 d . . .
C28 C 0.3636(3) 0.4818(3) 0.6041(2) 0.0451(7) Uani 1 1 d . . .
C29 C 0.3870(2) 0.5738(2) 0.56853(17) 0.0361(6) Uani 1 1 d . . .
C30 C 0.4323(2) 0.61213(19) 0.61329(16) 0.0296(5) Uani 1 1 d . . .
C31 C 0.2276(2) 0.8566(2) 0.87881(15) 0.0299(5) Uani 1 1 d . . .
C32 C 0.1411(3) 0.8228(2) 0.86905(17) 0.0366(6) Uani 1 1 d . . .
C33 C 0.0172(3) 0.8811(3) 0.87216(19) 0.0483(8) Uani 1 1 d . . .
C34 C -0.0229(3) 0.9779(3) 0.8856(2) 0.0495(8) Uani 1 1 d . . .
C35 C 0.0589(3) 1.0150(2) 0.89633(19) 0.0466(8) Uani 1 1 d . . .
C36 C 0.1808(3) 0.9560(2) 0.89369(16) 0.0361(6) Uani 1 1 d . . .
C37 C 0.0114(4) 0.6739(4) 0.6558(3) 0.1006(16) Uani 1 1 d . . .
H37 H -0.0765 0.7048 0.6813 0.121 Uiso 1 1 calc R . .
C38 C 0.8799(5) 0.0228(5) 0.6164(6) 0.221(4) Uani 1 1 d . . .
H38 H 0.8949 0.0203 0.5562 0.265 Uiso 1 1 calc R . .
C39 C 0.1232(4) 0.3697(3) 0.9707(3) 0.0717(11) Uani 1 1 d . . .
H39 H 0.0361 0.3785 1.0019 0.086 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.128(2) . ?
Ru1 N2 2.138(2) . ?
Ru1 P2 2.2810(6) . ?
Ru1 P1 2.2844(7) . ?
Ru1 Cl1 2.4009(6) . ?
Ru1 Cl2 2.4085(6) . ?
P2 C11 1.848(3) . ?
P2 C31 1.853(3) . ?
P2 C13 1.862(2) . ?
P1 C12 1.848(3) . ?
P1 C25 1.866(2) . ?
P1 C24 1.871(2) . ?
N1 C1 1.336(3) . ?
N1 C5 1.349(3) . ?
N2 C10 1.333(3) . ?
N2 C6 1.356(3) . ?
Cl3 C37 1.695(6) . ?
Cl4 C37 1.670(6) . ?
Cl5 C37 1.699(5) . ?
Cl6 C39 1.720(4) . ?
Cl7 C39 1.742(4) . ?
Cl8 C39 1.761(4) . ?
Cl9 C38 1.800(7) . ?
Cl10 C38 1.683(7) . ?
Cl11 C38 1.846(7) . ?
F1 C26 1.341(3) . ?
F2 C27 1.343(3) . ?
F3 C28 1.335(3) . ?
F4 C29 1.338(3) . ?
F5 C30 1.326(3) . ?
F6 C23 1.338(3) . ?
F7 C22 1.339(3) . ?
F8 C21 1.350(3) . ?
F9 C20 1.345(3) . ?
F10 C19 1.340(3) . ?
F11 C32 1.338(3) . ?
F12 C33 1.322(4) . ?
F13 C34 1.328(3) . ?
F14 C35 1.354(4) . ?
F15 C36 1.350(3) . ?
F16 C18 1.331(3) . ?
F17 C17 1.344(4) . ?
F18 C16 1.332(3) . ?
F19 C15 1.339(4) . ?
F20 C14 1.341(4) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.462(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.379(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.358(5) . ?
C16 C17 1.366(5) . ?
C17 C18 1.389(4) . ?
C19 C20 1.370(4) . ?
C19 C24 1.390(3) . ?
C20 C21 1.355(5) . ?
C21 C22 1.355(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.371(4) . ?
C25 C30 1.379(3) . ?
C25 C26 1.388(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.366(4) . ?
C28 C29 1.363(4) . ?
C29 C30 1.391(3) . ?
C31 C32 1.373(4) . ?
C31 C36 1.402(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.363(5) . ?
C34 C35 1.362(5) . ?
C35 C36 1.381(4) . ?
C37 H37 0.9800 . ?
C38 H38 0.9800 . ?
C39 H39 0.9800 . ?

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 76.33(8) . . ?
N1 Ru1 P2 99.28(6) . . ?
N2 Ru1 P2 174.11(6) . . ?
N1 Ru1 P1 174.98(5) . . ?
N2 Ru1 P1 99.68(6) . . ?
P2 Ru1 P1 84.91(2) . . ?
N1 Ru1 Cl1 93.22(5) . . ?
N2 Ru1 Cl1 82.32(5) . . ?
P2 Ru1 Cl1 94.11(2) . . ?
P1 Ru1 Cl1 89.21(2) . . ?
N1 Ru1 Cl2 82.79(5) . . ?
N2 Ru1 Cl2 94.25(5) . . ?
P2 Ru1 Cl2 89.04(2) . . ?
P1 Ru1 Cl2 94.58(2) . . ?
Cl1 Ru1 Cl2 175.28(2) . . ?
C11 P2 C31 103.62(12) . . ?
C11 P2 C13 98.35(12) . . ?
C31 P2 C13 99.35(11) . . ?
C11 P2 Ru1 110.81(9) . . ?
C31 P2 Ru1 117.73(8) . . ?
C13 P2 Ru1 123.74(9) . . ?
C12 P1 C25 99.21(12) . . ?
C12 P1 C24 102.73(11) . . ?
C25 P1 C24 98.50(11) . . ?
C12 P1 Ru1 111.58(9) . . ?
C25 P1 Ru1 123.09(8) . . ?
C24 P1 Ru1 118.38(9) . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Ru1 125.70(17) . . ?
C5 N1 Ru1 116.48(16) . . ?
C10 N2 C6 117.5(2) . . ?
C10 N2 Ru1 126.24(17) . . ?
C6 N2 Ru1 115.56(16) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 122.9(2) . . ?
N2 C6 C7 121.2(2) . . ?
N2 C6 C5 115.9(2) . . ?
C7 C6 C5 122.9(2) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.7(3) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 P2 114.01(17) . . ?
C12 C11 H11A 108.8 . . ?
P2 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
P2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 P1 112.75(19) . . ?
C11 C12 H12A 109.0 . . ?
P1 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
P1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 115.1(2) . . ?
C18 C13 P2 125.0(2) . . ?
C14 C13 P2 119.8(2) . . ?
F20 C14 C15 116.5(3) . . ?
F20 C14 C13 120.6(2) . . ?
C15 C14 C13 122.8(3) . . ?
F19 C15 C16 120.9(3) . . ?
F19 C15 C14 119.2(3) . . ?
C16 C15 C14 119.9(3) . . ?
F18 C16 C15 120.8(3) . . ?
F18 C16 C17 119.5(4) . . ?
C15 C16 C17 119.6(3) . . ?
F17 C17 C16 120.9(3) . . ?
F17 C17 C18 119.1(3) . . ?
C16 C17 C18 119.9(3) . . ?
F16 C18 C13 121.9(2) . . ?
F16 C18 C17 115.5(3) . . ?
C13 C18 C17 122.5(3) . . ?
F10 C19 C20 116.4(2) . . ?
F10 C19 C24 120.5(2) . . ?
C20 C19 C24 123.1(3) . . ?
F9 C20 C21 120.3(2) . . ?
F9 C20 C19 119.9(3) . . ?
C21 C20 C19 119.8(3) . . ?
F8 C21 C20 120.7(3) . . ?
F8 C21 C22 119.4(3) . . ?
C20 C21 C22 119.9(3) . . ?
F7 C22 C21 121.0(3) . . ?
F7 C22 C23 119.3(3) . . ?
C21 C22 C23 119.8(3) . . ?
F6 C23 C24 122.4(2) . . ?
F6 C23 C22 115.3(2) . . ?
C24 C23 C22 122.3(3) . . ?
C23 C24 C19 115.1(2) . . ?
C23 C24 P1 124.91(18) . . ?
C19 C24 P1 119.84(19) . . ?
C30 C25 C26 115.4(2) . . ?
C30 C25 P1 123.5(2) . . ?
C26 C25 P1 121.12(19) . . ?
F1 C26 C27 116.6(2) . . ?
F1 C26 C25 120.6(2) . . ?
C27 C26 C25 122.7(3) . . ?
F2 C27 C28 120.5(3) . . ?
F2 C27 C26 119.4(3) . . ?
C28 C27 C26 120.1(3) . . ?
F3 C28 C29 120.7(3) . . ?
F3 C28 C27 119.8(3) . . ?
C29 C28 C27 119.4(3) . . ?
F4 C29 C28 120.7(2) . . ?
F4 C29 C30 119.5(3) . . ?
C28 C29 C30 119.8(3) . . ?
F5 C30 C25 122.6(2) . . ?
F5 C30 C29 114.8(2) . . ?
C25 C30 C29 122.6(3) . . ?
C32 C31 C36 114.1(2) . . ?
C32 C31 P2 120.9(2) . . ?
C36 C31 P2 124.7(2) . . ?
F11 C32 C31 120.0(2) . . ?
F11 C32 C33 115.9(3) . . ?
C31 C32 C33 124.1(3) . . ?
F12 C33 C34 120.9(3) . . ?
F12 C33 C32 119.8(3) . . ?
C34 C33 C32 119.3(3) . . ?
F13 C34 C33 120.3(3) . . ?
F13 C34 C35 120.7(3) . . ?
C33 C34 C35 119.0(3) . . ?
F14 C35 C34 119.9(3) . . ?
F14 C35 C36 119.2(3) . . ?
C34 C35 C36 120.9(3) . . ?
F15 C36 C35 116.1(3) . . ?
F15 C36 C31 121.4(2) . . ?
C35 C36 C31 122.5(3) . . ?
Cl4 C37 Cl3 107.7(3) . . ?
Cl4 C37 Cl5 109.2(3) . . ?
Cl3 C37 Cl5 110.6(3) . . ?
Cl4 C37 H37 109.8 . . ?
Cl3 C37 H37 109.8 . . ?
Cl5 C37 H37 109.8 . . ?
Cl10 C38 Cl9 99.2(4) . . ?
Cl10 C38 Cl11 105.0(5) . . ?
Cl9 C38 Cl11 98.5(4) . . ?
Cl10 C38 H38 117.0 . . ?
Cl9 C38 H38 117.0 . . ?
Cl11 C38 H38 117.0 . . ?
Cl6 C39 Cl7 111.95(19) . . ?
Cl6 C39 Cl8 110.4(2) . . ?
Cl7 C39 Cl8 112.1(2) . . ?
Cl6 C39 H39 107.4 . . ?
Cl7 C39 H39 107.4 . . ?
Cl8 C39 H39 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P2 C11 -174.94(11) . . . . ?
N2 Ru1 P2 C11 -133.5(5) . . . . ?
P1 Ru1 P2 C11 7.84(10) . . . . ?
Cl1 Ru1 P2 C11 -81.00(10) . . . . ?
Cl2 Ru1 P2 C11 102.52(10) . . . . ?
N1 Ru1 P2 C31 66.08(11) . . . . ?
N2 Ru1 P2 C31 107.6(5) . . . . ?
P1 Ru1 P2 C31 -111.14(10) . . . . ?
Cl1 Ru1 P2 C31 160.02(10) . . . . ?
Cl2 Ru1 P2 C31 -16.46(10) . . . . ?
N1 Ru1 P2 C13 -58.80(11) . . . . ?
N2 Ru1 P2 C13 -17.3(5) . . . . ?
P1 Ru1 P2 C13 123.98(10) . . . . ?
Cl1 Ru1 P2 C13 35.15(10) . . . . ?
Cl2 Ru1 P2 C13 -141.34(10) . . . . ?
N1 Ru1 P1 C12 -141.6(6) . . . . ?
N2 Ru1 P1 C12 -178.55(10) . . . . ?
P2 Ru1 P1 C12 5.18(9) . . . . ?
Cl1 Ru1 P1 C12 99.38(9) . . . . ?
Cl2 Ru1 P1 C12 -83.44(9) . . . . ?
N1 Ru1 P1 C25 -24.0(6) . . . . ?
N2 Ru1 P1 C25 -60.97(11) . . . . ?
P2 Ru1 P1 C25 122.77(10) . . . . ?
Cl1 Ru1 P1 C25 -143.04(10) . . . . ?
Cl2 Ru1 P1 C25 34.14(10) . . . . ?
N1 Ru1 P1 C24 99.5(6) . . . . ?
N2 Ru1 P1 C24 62.57(10) . . . . ?
P2 Ru1 P1 C24 -113.70(9) . . . . ?
Cl1 Ru1 P1 C24 -19.50(9) . . . . ?
Cl2 Ru1 P1 C24 157.68(9) . . . . ?
N2 Ru1 N1 C1 173.7(2) . . . . ?
P2 Ru1 N1 C1 -10.4(2) . . . . ?
P1 Ru1 N1 C1 136.1(6) . . . . ?
Cl1 Ru1 N1 C1 -105.06(19) . . . . ?
Cl2 Ru1 N1 C1 77.47(19) . . . . ?
N2 Ru1 N1 C5 2.31(15) . . . . ?
P2 Ru1 N1 C5 178.30(15) . . . . ?
P1 Ru1 N1 C5 -35.3(7) . . . . ?
Cl1 Ru1 N1 C5 83.60(15) . . . . ?
Cl2 Ru1 N1 C5 -93.87(15) . . . . ?
N1 Ru1 N2 C10 171.9(2) . . . . ?
P2 Ru1 N2 C10 129.6(5) . . . . ?
P1 Ru1 N2 C10 -11.2(2) . . . . ?
Cl1 Ru1 N2 C10 76.64(19) . . . . ?
Cl2 Ru1 N2 C10 -106.61(19) . . . . ?
N1 Ru1 N2 C6 1.78(15) . . . . ?
P2 Ru1 N2 C6 -40.5(6) . . . . ?
P1 Ru1 N2 C6 178.68(14) . . . . ?
Cl1 Ru1 N2 C6 -93.45(15) . . . . ?
Cl2 Ru1 N2 C6 83.30(15) . . . . ?
C5 N1 C1 C2 -2.4(4) . . . . ?
Ru1 N1 C1 C2 -173.7(2) . . . . ?
N1 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C1 N1 C5 C4 1.7(3) . . . . ?
Ru1 N1 C5 C4 173.84(18) . . . . ?
C1 N1 C5 C6 -177.9(2) . . . . ?
Ru1 N1 C5 C6 -5.8(2) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
C10 N2 C6 C7 2.3(3) . . . . ?
Ru1 N2 C6 C7 173.28(18) . . . . ?
C10 N2 C6 C5 -176.3(2) . . . . ?
Ru1 N2 C6 C5 -5.3(2) . . . . ?
N1 C5 C6 N2 7.3(3) . . . . ?
C4 C5 C6 N2 -172.3(2) . . . . ?
N1 C5 C6 C7 -171.2(2) . . . . ?
C4 C5 C6 C7 9.2(4) . . . . ?
N2 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C8 177.7(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C6 N2 C10 C9 -2.0(4) . . . . ?
Ru1 N2 C10 C9 -171.9(2) . . . . ?
C8 C9 C10 N2 0.2(4) . . . . ?
C31 P2 C11 C12 104.3(2) . . . . ?
C13 P2 C11 C12 -153.9(2) . . . . ?
Ru1 P2 C11 C12 -22.9(2) . . . . ?
P2 C11 C12 P1 27.2(3) . . . . ?
C25 P1 C12 C11 -151.60(18) . . . . ?
C24 P1 C12 C11 107.44(19) . . . . ?
Ru1 P1 C12 C11 -20.4(2) . . . . ?
C11 P2 C13 C18 134.8(2) . . . . ?
C31 P2 C13 C18 -119.9(2) . . . . ?
Ru1 P2 C13 C18 12.8(3) . . . . ?
C11 P2 C13 C14 -44.0(2) . . . . ?
C31 P2 C13 C14 61.4(2) . . . . ?
Ru1 P2 C13 C14 -165.96(16) . . . . ?
C18 C13 C14 F20 174.7(2) . . . . ?
P2 C13 C14 F20 -6.4(3) . . . . ?
C18 C13 C14 C15 -3.2(4) . . . . ?
P2 C13 C14 C15 175.6(2) . . . . ?
F20 C14 C15 F19 1.6(4) . . . . ?
C13 C14 C15 F19 179.6(2) . . . . ?
F20 C14 C15 C16 -177.1(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
F19 C15 C16 F18 -1.1(4) . . . . ?
C14 C15 C16 F18 177.6(2) . . . . ?
F19 C15 C16 C17 -177.3(2) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
F18 C16 C17 F17 1.4(4) . . . . ?
C15 C16 C17 F17 177.6(3) . . . . ?
F18 C16 C17 C18 -177.5(2) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C14 C13 C18 F16 -173.9(2) . . . . ?
P2 C13 C18 F16 7.3(4) . . . . ?
C14 C13 C18 C17 3.3(4) . . . . ?
P2 C13 C18 C17 -175.4(2) . . . . ?
F17 C17 C18 F16 -2.7(4) . . . . ?
C16 C17 C18 F16 176.2(2) . . . . ?
F17 C17 C18 C13 179.9(2) . . . . ?
C16 C17 C18 C13 -1.2(4) . . . . ?
F10 C19 C20 F9 -0.2(4) . . . . ?
C24 C19 C20 F9 -179.8(3) . . . . ?
F10 C19 C20 C21 178.8(3) . . . . ?
C24 C19 C20 C21 -0.8(5) . . . . ?
F9 C20 C21 F8 -1.4(5) . . . . ?
C19 C20 C21 F8 179.7(3) . . . . ?
F9 C20 C21 C22 178.8(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
F8 C21 C22 F7 -0.2(5) . . . . ?
C20 C21 C22 F7 179.6(3) . . . . ?
F8 C21 C22 C23 -179.1(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
F7 C22 C23 F6 0.5(4) . . . . ?
C21 C22 C23 F6 179.4(3) . . . . ?
F7 C22 C23 C24 -179.3(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
F6 C23 C24 C19 179.7(2) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
F6 C23 C24 P1 -3.9(4) . . . . ?
C22 C23 C24 P1 175.9(2) . . . . ?
F10 C19 C24 C23 -178.4(2) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
F10 C19 C24 P1 4.9(4) . . . . ?
C20 C19 C24 P1 -175.5(2) . . . . ?
C12 P1 C24 C23 135.7(2) . . . . ?
C25 P1 C24 C23 34.2(3) . . . . ?
Ru1 P1 C24 C23 -100.9(2) . . . . ?
C12 P1 C24 C19 -48.1(2) . . . . ?
C25 P1 C24 C19 -149.6(2) . . . . ?
Ru1 P1 C24 C19 75.3(2) . . . . ?
C12 P1 C25 C30 139.6(2) . . . . ?
C24 P1 C25 C30 -115.9(2) . . . . ?
Ru1 P1 C25 C30 16.3(2) . . . . ?
C12 P1 C25 C26 -41.0(2) . . . . ?
C24 P1 C25 C26 63.4(2) . . . . ?
Ru1 P1 C25 C26 -164.42(17) . . . . ?
C30 C25 C26 F1 176.0(2) . . . . ?
P1 C25 C26 F1 -3.4(3) . . . . ?
C30 C25 C26 C27 -1.2(4) . . . . ?
P1 C25 C26 C27 179.4(2) . . . . ?
F1 C26 C27 F2 1.6(4) . . . . ?
C25 C26 C27 F2 178.9(3) . . . . ?
F1 C26 C27 C28 -177.1(3) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
F2 C27 C28 F3 -0.9(5) . . . . ?
C26 C27 C28 F3 177.7(3) . . . . ?
F2 C27 C28 C29 -178.4(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
F3 C28 C29 F4 0.7(4) . . . . ?
C27 C28 C29 F4 178.2(3) . . . . ?
F3 C28 C29 C30 -177.2(2) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C26 C25 C30 F5 -174.1(2) . . . . ?
P1 C25 C30 F5 5.2(3) . . . . ?
C26 C25 C30 C29 1.7(4) . . . . ?
P1 C25 C30 C29 -178.94(19) . . . . ?
F4 C29 C30 F5 -3.1(3) . . . . ?
C28 C29 C30 F5 174.8(2) . . . . ?
F4 C29 C30 C25 -179.3(2) . . . . ?
C28 C29 C30 C25 -1.3(4) . . . . ?
C11 P2 C31 C32 -46.0(2) . . . . ?
C13 P2 C31 C32 -147.1(2) . . . . ?
Ru1 P2 C31 C32 76.7(2) . . . . ?
C11 P2 C31 C36 140.2(2) . . . . ?
C13 P2 C31 C36 39.1(2) . . . . ?
Ru1 P2 C31 C36 -97.1(2) . . . . ?
C36 C31 C32 F11 -179.5(2) . . . . ?
P2 C31 C32 F11 6.1(3) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
P2 C31 C32 C33 -173.5(2) . . . . ?
F11 C32 C33 F12 0.9(4) . . . . ?
C31 C32 C33 F12 -179.4(3) . . . . ?
F11 C32 C33 C34 -179.7(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
F12 C33 C34 F13 -0.3(5) . . . . ?
C32 C33 C34 F13 -179.7(3) . . . . ?
F12 C33 C34 C35 178.9(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
F13 C34 C35 F14 0.1(5) . . . . ?
C33 C34 C35 F14 -179.1(3) . . . . ?
F13 C34 C35 C36 179.2(3) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
F14 C35 C36 F15 1.2(4) . . . . ?
C34 C35 C36 F15 -177.9(3) . . . . ?
F14 C35 C36 C31 -180.0(2) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C32 C31 C36 F15 177.5(2) . . . . ?
P2 C31 C36 F15 -8.4(3) . . . . ?
C32 C31 C36 C35 -1.3(4) . . . . ?
P2 C31 C36 C35 172.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        30.61
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         2.017
_refine_diff_density_min         -1.379
_refine_diff_density_rms         0.128
_database_code_depnum_ccdc_archive 'CCDC 936514'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H12 Cl2 F20 N2 P2 Ru, 0.5(CH3OH), H2O'
_chemical_formula_sum            'C38.50 H18 Cl2 F20 N2 O2 P2 Ru'
_chemical_formula_weight         1154.46

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'
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                   12.597(5)
_cell_length_b                   11.179(5)
_cell_length_c                   28.426(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.797(5)
_cell_angle_gamma                90.00
_cell_volume                     4003(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    476
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      30.70

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2268
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_T_max  0.9164
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63700
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7864
_reflns_number_gt                6155
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.

The oxygen atom of the methanol molecule which is sitting in the inversion
center was highly disordered as well the water molecules. Few residual 
electrons of the order of 1-1.7e/A3 appear near the methanol which could 
not be modelled satisfactorily. 

Therefore, SQUEEZE was applied and the electron count of 76 electrons per
unit cell could correspond to the four water molecules and the two
methanol molecules in the unit cell. Hence corresponding to the electron
counts in the squeeze one water molecule and 0.5 methanol alcohol could be
accounted per formula unit and the molecular formula in the INS file was 
modified accordingly.
As the squeeze command was used to remove the disordered solvents
a void is created.

;

_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)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/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         7864
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.005
_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 0.39475(2) 0.21124(2) 0.361450(9) 0.02162(8) Uani 1 1 d . . .
N1 N 0.3104(2) 0.0567(2) 0.38382(9) 0.0279(6) Uani 1 1 d . . .
N2 N 0.5147(2) 0.1130(2) 0.39828(9) 0.0266(6) Uani 1 1 d . . .
P1 P 0.25770(6) 0.31388(7) 0.32610(3) 0.02169(18) Uani 1 1 d . . .
P2 P 0.49335(6) 0.37166(7) 0.33918(3) 0.02206(19) Uani 1 1 d . . .
Cl1 Cl 0.45761(6) 0.09885(6) 0.29576(3) 0.02736(19) Uani 1 1 d . . .
Cl2 Cl 0.33699(7) 0.28664(7) 0.43578(3) 0.02962(19) Uani 1 1 d . . .
F1 F 0.25180(14) 0.52839(15) 0.39244(6) 0.0298(4) Uani 1 1 d . . .
F2 F 0.10298(17) 0.60253(17) 0.44993(7) 0.0454(5) Uani 1 1 d . . .
F3 F -0.08165(17) 0.4807(2) 0.45710(7) 0.0576(6) Uani 1 1 d . . .
F4 F -0.11331(17) 0.2784(2) 0.40524(8) 0.0661(7) Uani 1 1 d . . .
F5 F 0.03074(16) 0.20515(19) 0.34487(7) 0.0462(6) Uani 1 1 d . . .
F6 F 0.09045(15) 0.45546(16) 0.27059(6) 0.0371(5) Uani 1 1 d . . .
F7 F -0.01574(17) 0.40178(19) 0.19316(7) 0.0510(6) Uani 1 1 d . . .
F8 F 0.00190(17) 0.1804(2) 0.15337(7) 0.0479(6) Uani 1 1 d . . .
F9 F 0.12741(15) 0.01387(17) 0.19516(7) 0.0399(5) Uani 1 1 d . . .
F10 F 0.23203(15) 0.06276(15) 0.27449(7) 0.0358(5) Uani 1 1 d . . .
F11 F 0.56376(16) 0.34517(16) 0.44624(6) 0.0379(5) Uani 1 1 d . . .
F12 F 0.68814(16) 0.48220(16) 0.49765(6) 0.0386(5) Uani 1 1 d . . .
F13 F 0.77679(16) 0.68334(16) 0.46006(7) 0.0412(5) Uani 1 1 d . . .
F14 F 0.74063(17) 0.73649(17) 0.36813(7) 0.0436(5) Uani 1 1 d . . .
F15 F 0.62217(15) 0.59408(15) 0.31439(6) 0.0332(5) Uani 1 1 d . . .
F16 F 0.44028(14) 0.34274(15) 0.23586(6) 0.0294(4) Uani 1 1 d . . .
F17 F 0.56237(18) 0.28658(16) 0.16373(7) 0.0426(5) Uani 1 1 d . . .
F18 F 0.77305(18) 0.24236(18) 0.17828(8) 0.0566(7) Uani 1 1 d . . .
F19 F 0.85810(16) 0.2598(2) 0.26648(9) 0.0574(6) Uani 1 1 d . . .
F20 F 0.74010(15) 0.32420(17) 0.33828(8) 0.0400(5) Uani 1 1 d . . .
C1 C 0.3695(3) -0.0173(3) 0.41196(10) 0.0298(8) Uani 1 1 d . . .
C2 C 0.4788(3) 0.0114(3) 0.41932(11) 0.0295(8) Uani 1 1 d . . .
C3 C 0.6173(3) 0.1346(3) 0.40186(14) 0.0400(9) Uani 1 1 d . . .
H3 H 0.6447 0.2024 0.3859 0.048 Uiso 1 1 calc R . .
C4 C 0.6887(3) 0.0629(3) 0.42790(15) 0.0515(11) Uani 1 1 d . . .
H4 H 0.7619 0.0830 0.4299 0.062 Uiso 1 1 calc R . .
C5 C 0.6507(3) -0.0361(3) 0.45029(14) 0.0499(11) Uani 1 1 d . . .
H5 H 0.6973 -0.0850 0.4685 0.060 Uiso 1 1 calc R . .
C6 C 0.5434(3) -0.0651(3) 0.44634(12) 0.0372(9) Uani 1 1 d . . .
C7 C 0.4979(4) -0.1694(3) 0.46753(13) 0.0463(11) Uani 1 1 d . . .
H7 H 0.5412 -0.2203 0.4864 0.056 Uiso 1 1 calc R . .
C8 C 0.3959(4) -0.1955(3) 0.46097(13) 0.0508(11) Uani 1 1 d . . .
H8 H 0.3677 -0.2658 0.4748 0.061 Uiso 1 1 calc R . .
C9 C 0.3271(3) -0.1195(3) 0.43333(11) 0.0400(10) Uani 1 1 d . . .
C10 C 0.2199(4) -0.1428(3) 0.42592(13) 0.0499(11) Uani 1 1 d . . .
H10 H 0.1882 -0.2108 0.4400 0.060 Uiso 1 1 calc R . .
C11 C 0.1598(4) -0.0677(4) 0.39833(13) 0.0532(12) Uani 1 1 d . . .
H11 H 0.0862 -0.0823 0.3934 0.064 Uiso 1 1 calc R . .
C12 C 0.2089(3) 0.0306(3) 0.37760(12) 0.0395(9) Uani 1 1 d . . .
H12 H 0.1671 0.0814 0.3580 0.047 Uiso 1 1 calc R . .
C13 C 0.1733(2) 0.2636(3) 0.27522(10) 0.0240(7) Uani 1 1 d . . .
C14 C 0.1756(2) 0.1510(3) 0.25496(11) 0.0262(7) Uani 1 1 d . . .
C15 C 0.1194(3) 0.1233(3) 0.21436(11) 0.0298(8) Uani 1 1 d . . .
C16 C 0.0557(3) 0.2071(3) 0.19301(11) 0.0328(8) Uani 1 1 d . . .
C17 C 0.0480(3) 0.3186(3) 0.21290(12) 0.0321(8) Uani 1 1 d . . .
C18 C 0.1050(3) 0.3446(3) 0.25298(11) 0.0289(8) Uani 1 1 d . . .
C19 C 0.3018(2) 0.4571(3) 0.30006(11) 0.0234(7) Uani 1 1 d . . .
H19A H 0.3031 0.4487 0.2654 0.028 Uiso 1 1 calc R . .
H19B H 0.2495 0.5201 0.3076 0.028 Uiso 1 1 calc R . .
C20 C 0.4109(2) 0.4967(3) 0.31738(11) 0.0237(7) Uani 1 1 d . . .
H20A H 0.4023 0.5557 0.3430 0.028 Uiso 1 1 calc R . .
H20B H 0.4481 0.5369 0.2913 0.028 Uiso 1 1 calc R . .
C21 C 0.1493(2) 0.3636(3) 0.36557(10) 0.0250(7) Uani 1 1 d . . .
C22 C 0.0540(3) 0.3038(3) 0.37048(12) 0.0368(9) Uani 1 1 d . . .
C23 C -0.0232(3) 0.3414(4) 0.40113(13) 0.0437(10) Uani 1 1 d . . .
C24 C -0.0066(3) 0.4408(4) 0.42774(13) 0.0424(10) Uani 1 1 d . . .
C25 C 0.0865(3) 0.5033(3) 0.42415(11) 0.0344(8) Uani 1 1 d . . .
C26 C 0.1628(2) 0.4632(3) 0.39410(11) 0.0262(7) Uani 1 1 d . . .
C27 C 0.5827(2) 0.4635(3) 0.37750(11) 0.0234(7) Uani 1 1 d . . .
C28 C 0.6039(2) 0.4411(3) 0.42468(12) 0.0263(7) Uani 1 1 d . . .
C29 C 0.6681(3) 0.5128(3) 0.45284(11) 0.0293(8) Uani 1 1 d . . .
C30 C 0.7139(3) 0.6133(3) 0.43382(12) 0.0299(8) Uani 1 1 d . . .
C31 C 0.6953(3) 0.6384(3) 0.38738(12) 0.0302(8) Uani 1 1 d . . .
C32 C 0.6329(3) 0.5649(3) 0.36009(11) 0.0273(7) Uani 1 1 d . . .
C33 C 0.5843(3) 0.3403(3) 0.29024(12) 0.0257(7) Uani 1 1 d . . .
C34 C 0.6918(3) 0.3167(3) 0.29548(13) 0.0329(8) Uani 1 1 d . . .
C35 C 0.7542(3) 0.2831(3) 0.25905(15) 0.0415(10) Uani 1 1 d . . .
C36 C 0.7117(3) 0.2744(3) 0.21433(14) 0.0409(10) Uani 1 1 d . . .
C37 C 0.6059(3) 0.2972(3) 0.20701(12) 0.0338(8) Uani 1 1 d . . .
C38 C 0.5447(3) 0.3267(3) 0.24484(12) 0.0271(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.131(3) . ?
Ru1 N1 2.130(3) . ?
Ru1 P2 2.2763(11) . ?
Ru1 P1 2.2932(10) . ?
Ru1 Cl1 2.3945(9) . ?
Ru1 Cl2 2.3973(9) . ?
N1 C12 1.322(4) . ?
N1 C1 1.364(4) . ?
N2 C3 1.319(4) . ?
N2 C2 1.364(4) . ?
P1 C19 1.853(3) . ?
P1 C21 1.865(3) . ?
P1 C13 1.870(3) . ?
P2 C20 1.844(3) . ?
P2 C33 1.848(3) . ?
P2 C27 1.864(3) . ?
F1 C26 1.338(4) . ?
F2 C25 1.344(4) . ?
F3 C24 1.345(4) . ?
F4 C23 1.343(4) . ?
F5 C22 1.351(4) . ?
F6 C18 1.350(4) . ?
F7 C17 1.346(4) . ?
F8 C16 1.341(4) . ?
F9 C15 1.344(4) . ?
F10 C14 1.333(3) . ?
F11 C28 1.338(3) . ?
F12 C29 1.340(4) . ?
F13 C30 1.335(4) . ?
F14 C31 1.356(4) . ?
F15 C32 1.344(3) . ?
F16 C38 1.348(4) . ?
F17 C37 1.345(4) . ?
F18 C36 1.341(4) . ?
F19 C35 1.349(4) . ?
F20 C34 1.355(4) . ?
C1 C9 1.403(5) . ?
C1 C2 1.427(5) . ?
C2 C6 1.402(4) . ?
C3 C4 1.407(5) . ?
C4 C5 1.367(5) . ?
C5 C6 1.393(5) . ?
C6 C7 1.436(5) . ?
C7 C8 1.329(6) . ?
C8 C9 1.439(5) . ?
C9 C10 1.389(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.395(5) . ?
C13 C14 1.384(5) . ?
C13 C18 1.394(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.370(5) . ?
C16 C17 1.373(5) . ?
C17 C18 1.370(4) . ?
C19 C20 1.518(4) . ?
C21 C22 1.383(5) . ?
C21 C26 1.386(4) . ?
C22 C23 1.380(5) . ?
C23 C24 1.358(5) . ?
C24 C25 1.371(5) . ?
C25 C26 1.370(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.393(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.376(4) . ?
C30 C31 1.367(5) . ?
C31 C32 1.370(5) . ?
C33 C34 1.386(5) . ?
C33 C38 1.386(5) . ?
C34 C35 1.361(5) . ?
C35 C36 1.376(6) . ?
C36 C37 1.370(5) . ?
C37 C38 1.372(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 77.78(10) . . ?
N2 Ru1 P2 99.03(8) . . ?
N1 Ru1 P2 176.79(8) . . ?
N2 Ru1 P1 175.93(8) . . ?
N1 Ru1 P1 99.27(8) . . ?
P2 Ru1 P1 83.93(4) . . ?
N2 Ru1 Cl1 82.69(8) . . ?
N1 Ru1 Cl1 88.79(8) . . ?
P2 Ru1 Cl1 90.50(4) . . ?
P1 Ru1 Cl1 100.13(3) . . ?
N2 Ru1 Cl2 88.27(8) . . ?
N1 Ru1 Cl2 82.15(7) . . ?
P2 Ru1 Cl2 98.14(3) . . ?
P1 Ru1 Cl2 88.54(3) . . ?
Cl1 Ru1 Cl2 168.38(3) . . ?
C12 N1 C1 117.6(3) . . ?
C12 N1 Ru1 128.7(2) . . ?
C1 N1 Ru1 113.4(2) . . ?
C3 N2 C2 116.7(3) . . ?
C3 N2 Ru1 129.2(2) . . ?
C2 N2 Ru1 114.1(2) . . ?
C19 P1 C21 102.06(14) . . ?
C19 P1 C13 96.98(14) . . ?
C21 P1 C13 98.15(14) . . ?
C19 P1 Ru1 112.29(10) . . ?
C21 P1 Ru1 116.03(10) . . ?
C13 P1 Ru1 127.23(10) . . ?
C20 P2 C33 104.08(14) . . ?
C20 P2 C27 96.42(14) . . ?
C33 P2 C27 99.71(14) . . ?
C20 P2 Ru1 112.55(11) . . ?
C33 P2 Ru1 113.98(10) . . ?
C27 P2 Ru1 126.78(10) . . ?
N1 C1 C9 122.7(3) . . ?
N1 C1 C2 117.9(3) . . ?
C9 C1 C2 119.4(3) . . ?
N2 C2 C6 123.7(3) . . ?
N2 C2 C1 116.6(3) . . ?
C6 C2 C1 119.7(3) . . ?
N2 C3 C4 123.7(3) . . ?
C5 C4 C3 118.8(4) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C2 117.2(3) . . ?
C5 C6 C7 123.2(3) . . ?
C2 C6 C7 119.5(4) . . ?
C8 C7 C6 120.7(3) . . ?
C7 C8 C9 121.4(3) . . ?
C10 C9 C1 117.5(3) . . ?
C10 C9 C8 123.3(3) . . ?
C1 C9 C8 119.2(4) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 118.6(4) . . ?
N1 C12 C11 123.4(3) . . ?
C14 C13 C18 114.7(3) . . ?
C14 C13 P1 125.5(2) . . ?
C18 C13 P1 119.7(2) . . ?
F10 C14 C15 116.5(3) . . ?
F10 C14 C13 120.9(3) . . ?
C15 C14 C13 122.6(3) . . ?
F9 C15 C16 119.3(3) . . ?
F9 C15 C14 120.2(3) . . ?
C16 C15 C14 120.5(3) . . ?
F8 C16 C15 120.4(3) . . ?
F8 C16 C17 120.7(3) . . ?
C15 C16 C17 118.9(3) . . ?
F7 C17 C18 120.2(3) . . ?
F7 C17 C16 120.0(3) . . ?
C18 C17 C16 119.8(3) . . ?
F6 C18 C17 115.5(3) . . ?
F6 C18 C13 121.0(3) . . ?
C17 C18 C13 123.5(3) . . ?
C20 C19 P1 113.4(2) . . ?
C19 C20 P2 113.0(2) . . ?
C22 C21 C26 115.4(3) . . ?
C22 C21 P1 124.1(3) . . ?
C26 C21 P1 120.4(2) . . ?
F5 C22 C23 116.1(3) . . ?
F5 C22 C21 121.5(3) . . ?
C23 C22 C21 122.4(3) . . ?
F4 C23 C24 120.3(3) . . ?
F4 C23 C22 119.9(4) . . ?
C24 C23 C22 119.8(3) . . ?
F3 C24 C23 120.9(4) . . ?
F3 C24 C25 119.1(4) . . ?
C23 C24 C25 120.0(3) . . ?
F2 C25 C26 120.4(3) . . ?
F2 C25 C24 120.4(3) . . ?
C26 C25 C24 119.3(3) . . ?
F1 C26 C25 116.0(3) . . ?
F1 C26 C21 120.9(3) . . ?
C25 C26 C21 123.1(3) . . ?
C28 C27 C32 114.1(3) . . ?
C28 C27 P2 124.9(2) . . ?
C32 C27 P2 120.9(2) . . ?
F11 C28 C27 121.3(3) . . ?
F11 C28 C29 114.9(3) . . ?
C27 C28 C29 123.9(3) . . ?
F12 C29 C30 120.5(3) . . ?
F12 C29 C28 120.1(3) . . ?
C30 C29 C28 119.3(3) . . ?
F13 C30 C31 120.8(3) . . ?
F13 C30 C29 120.5(3) . . ?
C31 C30 C29 118.7(3) . . ?
F14 C31 C30 119.2(3) . . ?
F14 C31 C32 119.9(3) . . ?
C30 C31 C32 120.9(3) . . ?
F15 C32 C31 116.8(3) . . ?
F15 C32 C27 120.0(3) . . ?
C31 C32 C27 123.1(3) . . ?
C34 C33 C38 114.7(3) . . ?
C34 C33 P2 124.8(3) . . ?
C38 C33 P2 120.2(2) . . ?
F20 C34 C35 116.3(3) . . ?
F20 C34 C33 120.7(3) . . ?
C35 C34 C33 123.0(4) . . ?
F19 C35 C34 120.2(4) . . ?
F19 C35 C36 119.7(3) . . ?
C34 C35 C36 120.1(3) . . ?
F18 C36 C37 120.2(4) . . ?
F18 C36 C35 120.3(4) . . ?
C37 C36 C35 119.5(3) . . ?
F17 C37 C38 120.8(3) . . ?
F17 C37 C36 120.4(3) . . ?
C38 C37 C36 118.8(3) . . ?
F16 C38 C37 116.2(3) . . ?
F16 C38 C33 120.0(3) . . ?
C37 C38 C33 123.9(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 936515'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 Cl F23 N2 O8.50 P3 Ru S'
_chemical_formula_sum            'C41 H28 Cl F23 N2 O8.50 P3 Ru S'
_chemical_formula_weight         1383.14

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   16.1027(5)
_cell_length_b                   18.6460(5)
_cell_length_c                   21.5432(6)
_cell_angle_alpha                113.439(3)
_cell_angle_beta                 93.612(2)
_cell_angle_gamma                112.231(3)
_cell_volume                     5317.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    476
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2740
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65531
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18696
_reflns_number_gt                15185
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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)+(0.0488P)²+1.9863P] where P=(Fo²+2Fc²)/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         18696
_refine_ls_number_parameters     1387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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
C1 C 0.31312(18) 0.15483(17) -0.17370(13) 0.0183(6) Uani 1 1 d . . .
H1 H 0.3085 0.2068 -0.1604 0.022 Uiso 1 1 calc R . .
C2 C 0.2675(2) 0.08823(18) -0.24069(14) 0.0239(7) Uani 1 1 d . . .
H2 H 0.2328 0.0955 -0.2719 0.029 Uiso 1 1 calc R . .
C3 C 0.2739(2) 0.01105(19) -0.26053(15) 0.0285(8) Uani 1 1 d . . .
H3 H 0.2419 -0.0352 -0.3047 0.034 Uiso 1 1 calc R . .
C4 C 0.3286(2) 0.00311(18) -0.21394(14) 0.0236(7) Uani 1 1 d . . .
H4 H 0.3347 -0.0482 -0.2267 0.028 Uiso 1 1 calc R . .
C5 C 0.37467(19) 0.07295(17) -0.14751(14) 0.0186(6) Uani 1 1 d . . .
C6 C 0.44135(18) 0.07508(16) -0.09649(13) 0.0162(6) Uani 1 1 d . . .
C7 C 0.47746(19) 0.01470(17) -0.11366(14) 0.0199(7) Uani 1 1 d . . .
H7 H 0.4541 -0.0335 -0.1575 0.024 Uiso 1 1 calc R . .
C8 C 0.5480(2) 0.02688(19) -0.06525(15) 0.0261(7) Uani 1 1 d . . .
H8 H 0.5721 -0.0135 -0.0759 0.031 Uiso 1 1 calc R . .
C9 C 0.58315(19) 0.10017(17) -0.00023(14) 0.0215(7) Uani 1 1 d . . .
H9 H 0.6319 0.1105 0.0327 0.026 Uiso 1 1 calc R . .
C10 C 0.54342(18) 0.15689(17) 0.01376(13) 0.0170(6) Uani 1 1 d . . .
H10 H 0.5663 0.2054 0.0574 0.020 Uiso 1 1 calc R . .
C11 C 0.18873(18) 0.18217(16) -0.04986(13) 0.0164(6) Uani 1 1 d . . .
C12 C 0.14708(19) 0.10801(17) -0.11356(14) 0.0192(6) Uani 1 1 d . . .
C13 C 0.08408(19) 0.09816(18) -0.16624(14) 0.0217(7) Uani 1 1 d . . .
C14 C 0.0590(2) 0.16397(19) -0.15479(15) 0.0262(7) Uani 1 1 d . . .
C15 C 0.09646(19) 0.23771(18) -0.09185(15) 0.0238(7) Uani 1 1 d . . .
C16 C 0.16032(18) 0.24631(17) -0.04044(14) 0.0185(6) Uani 1 1 d . . .
C17 C 0.21442(18) 0.09137(16) 0.02022(13) 0.0152(6) Uani 1 1 d . . .
C18 C 0.13758(18) 0.08510(17) 0.04777(13) 0.0180(6) Uani 1 1 d . . .
C19 C 0.09077(19) 0.01799(18) 0.06398(14) 0.0216(7) Uani 1 1 d . . .
C20 C 0.1191(2) -0.04604(17) 0.05043(14) 0.0228(7) Uani 1 1 d . . .
C21 C 0.19251(19) -0.04442(17) 0.02107(14) 0.0197(6) Uani 1 1 d . . .
C22 C 0.23849(17) 0.02353(17) 0.00564(13) 0.0168(6) Uani 1 1 d . . .
C23 C 0.50261(18) 0.31068(17) 0.16931(13) 0.0176(6) Uani 1 1 d . . .
C24 C 0.54343(19) 0.37445(17) 0.23903(14) 0.0196(7) Uani 1 1 d . . .
C25 C 0.55255(19) 0.35524(18) 0.29364(13) 0.0209(7) Uani 1 1 d . . .
C26 C 0.51878(19) 0.26990(18) 0.28179(14) 0.0213(6) Uani 1 1 d . . .
C27 C 0.47697(18) 0.20494(17) 0.21437(14) 0.0185(6) Uani 1 1 d . . .
C28 C 0.46831(18) 0.22592(17) 0.16063(13) 0.0169(6) Uani 1 1 d . . .
C29 C 0.57881(19) 0.44386(17) 0.12766(13) 0.0188(6) Uani 1 1 d . . .
C30 C 0.57655(19) 0.52377(17) 0.15194(13) 0.0199(7) Uani 1 1 d . . .
C31 C 0.6554(2) 0.60141(17) 0.17583(14) 0.0233(7) Uani 1 1 d . . .
C32 C 0.7400(2) 0.60045(18) 0.17432(15) 0.0276(8) Uani 1 1 d . . .
C33 C 0.7466(2) 0.52302(19) 0.15038(16) 0.0288(8) Uani 1 1 d . . .
C34 C 0.66632(19) 0.44613(17) 0.12743(14) 0.0218(7) Uani 1 1 d . . .
C35 C 0.29720(18) 0.27182(17) 0.09945(13) 0.0176(6) Uani 1 1 d . . .
H35A H 0.2412 0.2800 0.1020 0.021 Uiso 1 1 calc R . .
H35B H 0.3058 0.2502 0.1323 0.021 Uiso 1 1 calc R . .
C36 C 0.37976(17) 0.35975(17) 0.12094(13) 0.0170(6) Uani 1 1 d . . .
H36A H 0.3943 0.3964 0.1709 0.020 Uiso 1 1 calc R . .
H36B H 0.3658 0.3894 0.0966 0.020 Uiso 1 1 calc R . .
C37 C 0.5657(2) 0.3057(2) -0.18225(15) 0.0331(8) Uani 1 1 d . . .
H37A H 0.5256 0.2948 -0.2232 0.050 Uiso 1 1 calc R . .
H37B H 0.5961 0.2685 -0.1954 0.050 Uiso 1 1 calc R . .
H37C H 0.6112 0.3655 -0.1599 0.050 Uiso 1 1 calc R . .
C38 C 0.7080(2) 0.2761(2) -0.08213(17) 0.0321(8) Uani 1 1 d . . .
H38A H 0.7286 0.2322 -0.0883 0.048 Uiso 1 1 calc R . .
H38B H 0.7486 0.3292 -0.0416 0.048 Uiso 1 1 calc R . .
H38C H 0.7087 0.2860 -0.1226 0.048 Uiso 1 1 calc R . .
C39 C 0.6197(2) 0.47031(17) -0.01779(15) 0.0240(7) Uani 1 1 d . . .
H39A H 0.6757 0.5227 0.0091 0.036 Uiso 1 1 calc R . .
H39B H 0.5700 0.4740 0.0037 0.036 Uiso 1 1 calc R . .
H39C H 0.6047 0.4632 -0.0644 0.036 Uiso 1 1 calc R . .
C40 C 0.7505(2) 0.2346(2) 0.19516(19) 0.0457(10) Uani 1 1 d . . .
C41 C 0.43927(19) 0.63989(18) 0.40685(14) 0.0215(7) Uani 1 1 d . . .
C42 C 0.5016(2) 0.6517(2) 0.36574(15) 0.0293(8) Uani 1 1 d . . .
C43 C 0.5899(2) 0.7201(2) 0.39267(17) 0.0383(9) Uani 1 1 d . . .
C44 C 0.6181(2) 0.7792(2) 0.46207(18) 0.0394(9) Uani 1 1 d . . .
C45 C 0.5594(2) 0.7702(2) 0.50525(16) 0.0330(8) Uani 1 1 d . . .
C46 C 0.4721(2) 0.70085(19) 0.47716(15) 0.0261(7) Uani 1 1 d . . .
C47 C 0.32690(19) 0.50827(17) 0.43649(13) 0.0199(7) Uani 1 1 d . . .
C48 C 0.38507(19) 0.46828(18) 0.43161(14) 0.0224(7) Uani 1 1 d . . .
C49 C 0.3840(2) 0.42059(19) 0.46715(15) 0.0264(7) Uani 1 1 d . . .
C50 C 0.3258(2) 0.41444(18) 0.51063(15) 0.0256(7) Uani 1 1 d . . .
C51 C 0.2696(2) 0.45628(18) 0.51922(14) 0.0232(7) Uani 1 1 d . . .
C52 C 0.27153(18) 0.50318(18) 0.48267(14) 0.0200(7) Uani 1 1 d . . .
C53 C 0.09898(19) 0.46575(17) 0.16518(14) 0.0193(6) Uani 1 1 d . . .
C54 C 0.0039(2) 0.43721(18) 0.14933(14) 0.0230(7) Uani 1 1 d . . .
C55 C -0.04795(19) 0.41496(19) 0.08543(15) 0.0258(7) Uani 1 1 d . . .
C56 C -0.0019(2) 0.42682(19) 0.03567(14) 0.0267(7) Uani 1 1 d . . .
C57 C 0.0931(2) 0.46119(18) 0.05059(14) 0.0257(7) Uani 1 1 d . . .
C58 C 0.14234(19) 0.47912(18) 0.11386(14) 0.0216(7) Uani 1 1 d . . .
C59 C 0.08442(18) 0.36901(17) 0.24150(14) 0.0192(6) Uani 1 1 d . . .
C60 C 0.07486(18) 0.35686(17) 0.30053(13) 0.0181(6) Uani 1 1 d . . .
C61 C 0.02111(19) 0.27820(18) 0.29886(14) 0.0223(7) Uani 1 1 d . . .
C62 C -0.02682(19) 0.20522(17) 0.23529(15) 0.0219(7) Uani 1 1 d . . .
C63 C -0.01657(19) 0.21335(18) 0.17498(14) 0.0231(7) Uani 1 1 d . . .
C64 C 0.03937(19) 0.29306(18) 0.17854(14) 0.0217(7) Uani 1 1 d . . .
C65 C 0.30709(19) 0.46222(18) 0.29437(14) 0.0226(7) Uani 1 1 d . . .
H65A H 0.3681 0.4655 0.2909 0.027 Uiso 1 1 calc R . .
H65B H 0.2707 0.4084 0.2962 0.027 Uiso 1 1 calc R . .
C66 C 0.26100(18) 0.46047(19) 0.22955(13) 0.0213(7) Uani 1 1 d . . .
H66A H 0.2431 0.4048 0.1892 0.026 Uiso 1 1 calc R . .
H66B H 0.3033 0.5061 0.2203 0.026 Uiso 1 1 calc R . .
C67 C 0.3546(2) 0.79121(18) 0.46049(15) 0.0268(7) Uani 1 1 d . . .
H67 H 0.3847 0.7932 0.4253 0.032 Uiso 1 1 calc R . .
C68 C 0.3956(2) 0.8584(2) 0.52723(16) 0.0356(9) Uani 1 1 d . . .
H68 H 0.4525 0.9049 0.5369 0.043 Uiso 1 1 calc R . .
C69 C 0.3511(2) 0.8558(2) 0.57983(17) 0.0389(10) Uani 1 1 d . . .
H69 H 0.3783 0.8997 0.6256 0.047 Uiso 1 1 calc R . .
C70 C 0.2662(2) 0.7875(2) 0.56332(16) 0.0321(8) Uani 1 1 d . . .
H70 H 0.2348 0.7853 0.5978 0.039 Uiso 1 1 calc R . .
C71 C 0.22707(19) 0.72157(18) 0.49500(14) 0.0221(7) Uani 1 1 d . . .
C72 C 0.13517(19) 0.64724(18) 0.47212(13) 0.0200(6) Uani 1 1 d . . .
C73 C 0.0730(2) 0.64318(19) 0.51384(14) 0.0239(7) Uani 1 1 d . . .
H73 H 0.0909 0.6858 0.5600 0.029 Uiso 1 1 calc R . .
C74 C -0.0150(2) 0.57630(19) 0.48709(15) 0.0268(7) Uani 1 1 d . . .
H74 H -0.0571 0.5735 0.5148 0.032 Uiso 1 1 calc R . .
C75 C -0.04058(19) 0.51292(18) 0.41838(14) 0.0231(7) Uani 1 1 d . . .
H75 H -0.1000 0.4673 0.3990 0.028 Uiso 1 1 calc R . .
C76 C 0.02428(19) 0.51912(18) 0.37940(14) 0.0212(7) Uani 1 1 d . . .
H76 H 0.0072 0.4764 0.3334 0.025 Uiso 1 1 calc R . .
C77 C 0.2182(4) 0.8290(3) 0.3654(3) 0.095(2) Uani 1 1 d . . .
H77A H 0.2157 0.8814 0.3968 0.142 Uiso 1 1 calc R . .
H77B H 0.2215 0.8286 0.3209 0.142 Uiso 1 1 calc R . .
H77C H 0.2721 0.8265 0.3844 0.142 Uiso 1 1 calc R . .
C78 C -0.0489(3) 0.6414(4) 0.3251(3) 0.0961(16) Uani 1 1 d . . .
H78A H -0.1102 0.5944 0.3091 0.144 Uiso 1 1 calc R . .
H78B H -0.0490 0.6833 0.3099 0.144 Uiso 1 1 calc R . .
H78C H -0.0300 0.6687 0.3752 0.144 Uiso 1 1 calc R . .
C79 C 0.0755(3) 0.6820(2) 0.19864(17) 0.0441(9) Uani 1 1 d . . .
H79A H 0.0912 0.6767 0.1553 0.066 Uiso 1 1 calc R . .
H79B H 0.0874 0.7412 0.2277 0.066 Uiso 1 1 calc R . .
H79C H 0.0110 0.6444 0.1895 0.066 Uiso 1 1 calc R . .
C80 C 0.2045(3) 0.1907(3) 0.3126(2) 0.0704(15) Uani 1 1 d . . .
Cl1 Cl 0.38077(4) 0.34338(4) -0.03368(3) 0.01789(15) Uani 1 1 d . . .
Cl2 Cl 0.32658(5) 0.66966(5) 0.29520(3) 0.02448(17) Uani 1 1 d . . .
F1 F 0.17071(11) 0.04240(9) -0.12627(8) 0.0211(4) Uani 1 1 d . . .
F2 F 0.04780(12) 0.02576(11) -0.22738(8) 0.0334(5) Uani 1 1 d . . .
F3 F -0.00244(13) 0.15697(12) -0.20495(9) 0.0413(5) Uani 1 1 d . . .
F4 F 0.06954(12) 0.30159(11) -0.08069(9) 0.0373(5) Uani 1 1 d . . .
F5 F 0.19379(11) 0.32121(10) 0.02041(8) 0.0254(4) Uani 1 1 d . . .
F6 F 0.10497(10) 0.14470(10) 0.05937(8) 0.0234(4) Uani 1 1 d . . .
F7 F 0.01821(11) 0.01602(11) 0.09219(9) 0.0296(4) Uani 1 1 d . . .
F8 F 0.07302(12) -0.11277(11) 0.06428(10) 0.0371(5) Uani 1 1 d . . .
F9 F 0.21760(11) -0.10893(10) 0.00531(9) 0.0311(4) Uani 1 1 d . . .
F10 F 0.30864(10) 0.02092(9) -0.02465(8) 0.0207(4) Uani 1 1 d . . .
F11 F 0.57301(12) 0.45980(10) 0.25670(8) 0.0293(4) Uani 1 1 d . . .
F12 F 0.59119(12) 0.41990(11) 0.35920(8) 0.0306(4) Uani 1 1 d . . .
F13 F 0.52319(12) 0.25087(11) 0.33491(8) 0.0304(4) Uani 1 1 d . . .
F14 F 0.44168(11) 0.12125(10) 0.20112(8) 0.0242(4) Uani 1 1 d . . .
F15 F 0.41986(10) 0.15847(9) 0.09698(7) 0.0189(4) Uani 1 1 d . . .
F16 F 0.49623(11) 0.53008(10) 0.15600(8) 0.0258(4) Uani 1 1 d . . .
F17 F 0.64990(12) 0.67748(10) 0.20130(8) 0.0300(4) Uani 1 1 d . . .
F18 F 0.81791(13) 0.67567(11) 0.19669(10) 0.0424(5) Uani 1 1 d . . .
F19 F 0.82942(12) 0.52251(12) 0.14875(11) 0.0450(6) Uani 1 1 d . . .
F20 F 0.67477(11) 0.37164(10) 0.10521(9) 0.0268(4) Uani 1 1 d . . .
F21 F 0.74676(16) 0.15699(16) 0.15728(11) 0.0608(7) Uani 1 1 d . . .
F22 F 0.82749(18) 0.29118(17) 0.19417(14) 0.0807(8) Uani 1 1 d . . .
F23 F 0.68033(16) 0.24030(17) 0.16339(12) 0.0708(7) Uani 1 1 d . . .
F24 F 0.21785(11) 0.54550(10) 0.49402(8) 0.0235(4) Uani 1 1 d . . .
F25 F 0.21542(12) 0.45290(11) 0.56359(9) 0.0331(4) Uani 1 1 d . . .
F26 F 0.32384(13) 0.36893(11) 0.54599(9) 0.0380(5) Uani 1 1 d . . .
F27 F 0.44014(12) 0.38092(11) 0.46007(9) 0.0338(5) Uani 1 1 d . . .
F28 F 0.44750(11) 0.47637(11) 0.39313(8) 0.0277(4) Uani 1 1 d . . .
F29 F 0.41562(11) 0.69335(10) 0.51985(8) 0.0281(4) Uani 1 1 d . . .
F30 F 0.58560(14) 0.82797(12) 0.57269(9) 0.0466(6) Uani 1 1 d . . .
F31 F 0.70304(15) 0.84600(15) 0.48850(12) 0.0645(7) Uani 1 1 d . . .
F32 F 0.64763(14) 0.72884(15) 0.35114(11) 0.0580(7) Uani 1 1 d . . .
F33 F 0.47879(12) 0.59590(12) 0.29707(8) 0.0344(5) Uani 1 1 d . . .
F34 F 0.23453(11) 0.50894(11) 0.12375(8) 0.0289(4) Uani 1 1 d . . .
F35 F 0.13822(13) 0.47692(11) 0.00370(8) 0.0344(5) Uani 1 1 d . . .
F36 F -0.05058(13) 0.40496(11) -0.02726(8) 0.0364(5) Uani 1 1 d . . .
F37 F -0.14033(12) 0.38041(12) 0.07078(9) 0.0381(5) Uani 1 1 d . . .
F38 F -0.04305(11) 0.42492(12) 0.19668(9) 0.0329(4) Uani 1 1 d . . .
F39 F 0.04921(12) 0.29317(11) 0.11671(8) 0.0291(4) Uani 1 1 d . . .
F40 F -0.06057(12) 0.14300(10) 0.11271(8) 0.0304(4) Uani 1 1 d . . .
F41 F -0.07927(12) 0.12880(10) 0.23223(9) 0.0318(5) Uani 1 1 d . . .
F42 F 0.01539(11) 0.27168(10) 0.35854(8) 0.0250(4) Uani 1 1 d . . .
F43 F 0.12195(10) 0.42313(9) 0.36497(7) 0.0205(4) Uani 1 1 d . . .
F44 F 0.19142(18) 0.2574(2) 0.36094(13) 0.0957(11) Uani 1 1 d . . .
F45 F 0.2614(2) 0.1744(2) 0.34713(16) 0.1182(11) Uani 1 1 d . . .
F46 F 0.1252(2) 0.1225(2) 0.28433(16) 0.1148(13) Uani 1 1 d . . .
N1 N 0.36394(15) 0.14673(13) -0.12725(11) 0.0159(5) Uani 1 1 d . . .
N2 N 0.47353(15) 0.14616(13) -0.03196(11) 0.0154(5) Uani 1 1 d . . .
N3 N 0.27264(16) 0.72287(14) 0.44432(11) 0.0211(6) Uani 1 1 d . . .
N4 N 0.11145(15) 0.58437(14) 0.40486(11) 0.0179(5) Uani 1 1 d . . .
O1 O 0.51135(13) 0.28828(13) -0.13438(9) 0.0258(5) Uani 1 1 d . . .
O2 O 0.63260(13) 0.39621(11) -0.02052(10) 0.0211(5) Uani 1 1 d . . .
O3 O 0.61453(13) 0.24723(12) -0.07304(11) 0.0257(5) Uani 1 1 d . . .
O4 O 0.1371(2) 0.75549(17) 0.35670(12) 0.0569(8) Uani 1 1 d . . .
O5 O 0.01412(16) 0.60821(17) 0.29676(13) 0.0484(6) Uani 1 1 d . . .
O6 O 0.13138(15) 0.65716(13) 0.23436(10) 0.0305(5) Uani 1 1 d . . .
O7 O 0.65361(15) 0.18081(13) 0.27006(12) 0.0353(6) Uani 1 1 d . . .
O8 O 0.82108(16) 0.24600(18) 0.31056(11) 0.0504(7) Uani 1 1 d . . .
O9 O 0.74329(17) 0.33740(15) 0.31758(15) 0.0604(9) Uani 1 1 d . . .
O10 O 0.34060(16) 0.29769(15) 0.29096(14) 0.0491(7) Uani 1 1 d . . .
O11 O 0.18564(16) 0.23790(18) 0.21919(13) 0.0513(7) Uani 1 1 d . . .
O12 O 0.26600(18) 0.14766(18) 0.20246(13) 0.0583(8) Uani 1 1 d . . .
P1 P 0.28205(5) 0.18979(4) 0.01025(3) 0.01430(15) Uani 1 1 d . . .
P2 P 0.47843(5) 0.33675(4) 0.09705(3) 0.01404(15) Uani 1 1 d . . .
P3 P 0.55302(5) 0.29863(4) -0.06110(4) 0.01690(16) Uani 1 1 d . . .
P4 P 0.31895(5) 0.55570(5) 0.37654(3) 0.01782(16) Uani 1 1 d . . .
P5 P 0.15791(5) 0.47779(5) 0.24725(3) 0.01729(16) Uani 1 1 d . . .
P6 P 0.12200(6) 0.65915(5) 0.30725(4) 0.02507(18) Uani 1 1 d . . .
Ru1 Ru 0.427273(14) 0.238990(13) -0.021648(10) 0.01271(5) Uani 1 1 d . . .
Ru2 Ru 0.209534(15) 0.607506(14) 0.347565(11) 0.01677(6) Uani 1 1 d . . .
S1 S 0.74106(5) 0.25269(5) 0.28433(4) 0.03024(19) Uani 1 1 d . . .
S2 S 0.25448(5) 0.22323(5) 0.25026(4) 0.03109(19) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.343(4) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(4) . ?
C5 C6 1.465(4) . ?
C6 N2 1.372(3) . ?
C6 C7 1.391(4) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.345(3) . ?
C10 H10 0.9300 . ?
C11 C16 1.383(4) . ?
C11 C12 1.385(3) . ?
C11 P1 1.844(3) . ?
C12 F1 1.347(3) . ?
C12 C13 1.378(4) . ?
C13 F2 1.338(3) . ?
C13 C14 1.370(4) . ?
C14 F3 1.348(3) . ?
C14 C15 1.371(4) . ?
C15 F4 1.357(3) . ?
C15 C16 1.378(4) . ?
C16 F5 1.358(3) . ?
C17 C22 1.385(4) . ?
C17 C18 1.391(4) . ?
C17 P1 1.852(3) . ?
C18 F6 1.345(3) . ?
C18 C19 1.387(4) . ?
C19 F7 1.346(3) . ?
C19 C20 1.368(4) . ?
C20 F8 1.346(3) . ?
C20 C21 1.371(4) . ?
C21 F9 1.336(3) . ?
C21 C22 1.386(4) . ?
C22 F10 1.346(3) . ?
C23 C28 1.389(4) . ?
C23 C24 1.402(4) . ?
C23 P2 1.865(3) . ?
C24 F11 1.351(3) . ?
C24 C25 1.374(4) . ?
C25 F12 1.343(3) . ?
C25 C26 1.377(4) . ?
C26 F13 1.331(3) . ?
C26 C27 1.375(4) . ?
C27 F14 1.339(3) . ?
C27 C28 1.376(4) . ?
C28 F15 1.350(3) . ?
C29 C30 1.385(4) . ?
C29 C34 1.394(4) . ?
C29 P2 1.847(3) . ?
C30 F16 1.347(3) . ?
C30 C31 1.381(4) . ?
C31 F17 1.343(3) . ?
C31 C32 1.371(4) . ?
C32 F18 1.352(3) . ?
C32 C33 1.375(4) . ?
C33 F19 1.340(4) . ?
C33 C34 1.387(4) . ?
C34 F20 1.341(3) . ?
C35 C36 1.529(4) . ?
C35 P1 1.847(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 P2 1.848(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O1 1.449(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O3 1.450(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O2 1.453(3) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 F22 1.297(4) . ?
C40 F21 1.323(4) . ?
C40 F23 1.345(4) . ?
C40 S1 1.840(4) . ?
C41 C42 1.393(4) . ?
C41 C46 1.393(4) . ?
C41 P4 1.835(3) . ?
C42 F33 1.351(3) . ?
C42 C43 1.386(4) . ?
C43 F32 1.340(4) . ?
C43 C44 1.371(5) . ?
C44 F31 1.339(4) . ?
C44 C45 1.379(5) . ?
C45 F30 1.335(3) . ?
C45 C46 1.382(4) . ?
C46 F29 1.343(3) . ?
C47 C52 1.384(4) . ?
C47 C48 1.387(4) . ?
C47 P4 1.855(3) . ?
C48 F28 1.346(3) . ?
C48 C49 1.382(5) . ?
C49 F27 1.350(4) . ?
C49 C50 1.372(4) . ?
C50 F26 1.341(4) . ?
C50 C51 1.380(4) . ?
C51 F25 1.338(3) . ?
C51 C52 1.384(4) . ?
C52 F24 1.349(3) . ?
C53 C54 1.385(4) . ?
C53 C58 1.399(4) . ?
C53 P5 1.841(3) . ?
C54 F38 1.347(3) . ?
C54 C55 1.379(4) . ?
C55 F37 1.335(3) . ?
C55 C56 1.383(4) . ?
C56 F36 1.343(3) . ?
C56 C57 1.373(4) . ?
C57 F35 1.342(3) . ?
C57 C58 1.378(4) . ?
C58 F34 1.341(3) . ?
C59 C60 1.386(4) . ?
C59 C64 1.394(4) . ?
C59 P5 1.870(3) . ?
C60 F43 1.350(3) . ?
C60 C61 1.377(4) . ?
C61 F42 1.344(3) . ?
C61 C62 1.383(4) . ?
C62 F41 1.325(3) . ?
C62 C63 1.379(4) . ?
C63 F40 1.341(3) . ?
C63 C64 1.383(4) . ?
C64 F39 1.352(3) . ?
C65 C66 1.522(4) . ?
C65 P4 1.860(3) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 P5 1.842(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 N3 1.343(4) . ?
C67 C68 1.376(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.386(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.370(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.390(4) . ?
C70 H70 0.9300 . ?
C71 N3 1.356(4) . ?
C71 C72 1.472(4) . ?
C72 N4 1.364(3) . ?
C72 C73 1.388(4) . ?
C73 C74 1.372(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.386(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.381(4) . ?
C75 H75 0.9300 . ?
C76 N4 1.353(3) . ?
C76 H76 0.9300 . ?
C77 O4 1.425(6) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 O5 1.428(5) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 O6 1.460(4) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 F46 1.294(5) . ?
C80 F45 1.339(6) . ?
C80 F44 1.368(6) . ?
C80 S2 1.798(5) . ?
Cl1 Ru1 2.4282(7) . ?
Cl2 Ru2 2.4132(7) . ?
N1 Ru1 2.108(2) . ?
N2 Ru1 2.071(2) . ?
N3 Ru2 2.125(2) . ?
N4 Ru2 2.088(2) . ?
O1 P3 1.583(2) . ?
O2 P3 1.5957(18) . ?
O3 P3 1.587(2) . ?
O4 P6 1.592(3) . ?
O5 P6 1.582(2) . ?
O6 P6 1.574(2) . ?
O7 S1 1.436(2) . ?
O8 S1 1.443(2) . ?
O9 S1 1.436(3) . ?
O10 S2 1.429(2) . ?
O11 S2 1.426(3) . ?
O12 S2 1.466(3) . ?
P1 Ru1 2.4213(7) . ?
P2 Ru1 2.3304(7) . ?
P3 Ru1 2.3073(7) . ?
P4 Ru2 2.4608(8) . ?
P5 Ru2 2.3033(7) . ?
P6 Ru2 2.2817(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C7 121.5(2) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 122.8(2) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 123.9(2) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C16 C11 C12 115.6(3) . . ?
C16 C11 P1 126.55(19) . . ?
C12 C11 P1 117.6(2) . . ?
F1 C12 C13 117.5(2) . . ?
F1 C12 C11 119.0(2) . . ?
C13 C12 C11 123.5(3) . . ?
F2 C13 C14 120.5(3) . . ?
F2 C13 C12 120.8(3) . . ?
C14 C13 C12 118.7(2) . . ?
F3 C14 C13 120.6(2) . . ?
F3 C14 C15 119.5(3) . . ?
C13 C14 C15 119.9(3) . . ?
F4 C15 C14 119.3(3) . . ?
F4 C15 C16 120.6(2) . . ?
C14 C15 C16 120.2(3) . . ?
F5 C16 C15 116.4(3) . . ?
F5 C16 C11 121.5(2) . . ?
C15 C16 C11 122.1(2) . . ?
C22 C17 C18 116.1(2) . . ?
C22 C17 P1 123.9(2) . . ?
C18 C17 P1 119.9(2) . . ?
F6 C18 C19 116.9(2) . . ?
F6 C18 C17 120.6(2) . . ?
C19 C18 C17 122.4(3) . . ?
F7 C19 C20 120.8(3) . . ?
F7 C19 C18 120.2(3) . . ?
C20 C19 C18 119.0(3) . . ?
F8 C20 C19 119.8(3) . . ?
F8 C20 C21 119.4(3) . . ?
C19 C20 C21 120.8(3) . . ?
F9 C21 C20 120.6(3) . . ?
F9 C21 C22 120.2(3) . . ?
C20 C21 C22 119.2(3) . . ?
F10 C22 C17 120.8(2) . . ?
F10 C22 C21 116.8(3) . . ?
C17 C22 C21 122.4(3) . . ?
C28 C23 C24 113.9(3) . . ?
C28 C23 P2 122.57(19) . . ?
C24 C23 P2 122.7(2) . . ?
F11 C24 C25 115.7(2) . . ?
F11 C24 C23 121.0(3) . . ?
C25 C24 C23 123.2(3) . . ?
F12 C25 C24 119.8(3) . . ?
F12 C25 C26 119.8(3) . . ?
C24 C25 C26 120.3(2) . . ?
F13 C26 C27 120.8(3) . . ?
F13 C26 C25 120.6(2) . . ?
C27 C26 C25 118.6(3) . . ?
F14 C27 C26 120.2(3) . . ?
F14 C27 C28 119.8(2) . . ?
C26 C27 C28 119.9(3) . . ?
F15 C28 C27 116.2(2) . . ?
F15 C28 C23 119.8(2) . . ?
C27 C28 C23 123.9(2) . . ?
C30 C29 C34 115.7(2) . . ?
C30 C29 P2 126.5(2) . . ?
C34 C29 P2 117.9(2) . . ?
F16 C30 C31 116.0(3) . . ?
F16 C30 C29 121.2(2) . . ?
C31 C30 C29 122.8(3) . . ?
F17 C31 C32 120.0(2) . . ?
F17 C31 C30 120.5(3) . . ?
C32 C31 C30 119.4(3) . . ?
F18 C32 C31 120.3(3) . . ?
F18 C32 C33 119.3(3) . . ?
C31 C32 C33 120.4(3) . . ?
F19 C33 C32 120.1(3) . . ?
F19 C33 C34 121.0(3) . . ?
C32 C33 C34 118.9(3) . . ?
F20 C34 C33 117.7(3) . . ?
F20 C34 C29 119.5(2) . . ?
C33 C34 C29 122.7(3) . . ?
C36 C35 P1 112.87(19) . . ?
C36 C35 H35A 109.0 . . ?
P1 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
P1 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 P2 106.70(19) . . ?
C35 C36 H36A 110.4 . . ?
P2 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
P2 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 H39A 109.5 . . ?
O2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F22 C40 F21 106.5(3) . . ?
F22 C40 F23 107.8(3) . . ?
F21 C40 F23 108.5(3) . . ?
F22 C40 S1 112.8(3) . . ?
F21 C40 S1 111.9(3) . . ?
F23 C40 S1 109.2(3) . . ?
C42 C41 C46 115.5(3) . . ?
C42 C41 P4 126.4(2) . . ?
C46 C41 P4 118.1(2) . . ?
F33 C42 C43 116.5(3) . . ?
F33 C42 C41 121.2(3) . . ?
C43 C42 C41 122.4(3) . . ?
F32 C43 C44 119.9(3) . . ?
F32 C43 C42 120.3(3) . . ?
C44 C43 C42 119.8(3) . . ?
F31 C44 C43 120.3(3) . . ?
F31 C44 C45 119.5(3) . . ?
C43 C44 C45 120.3(3) . . ?
F30 C45 C44 120.9(3) . . ?
F30 C45 C46 120.4(3) . . ?
C44 C45 C46 118.7(3) . . ?
F29 C46 C45 118.0(3) . . ?
F29 C46 C41 118.6(2) . . ?
C45 C46 C41 123.4(3) . . ?
C52 C47 C48 116.6(3) . . ?
C52 C47 P4 123.7(2) . . ?
C48 C47 P4 119.4(2) . . ?
F28 C48 C49 116.7(3) . . ?
F28 C48 C47 121.1(3) . . ?
C49 C48 C47 122.2(3) . . ?
F27 C49 C50 119.8(3) . . ?
F27 C49 C48 120.7(3) . . ?
C50 C49 C48 119.5(3) . . ?
F26 C50 C49 120.6(3) . . ?
F26 C50 C51 119.2(3) . . ?
C49 C50 C51 120.2(3) . . ?
F25 C51 C50 120.1(3) . . ?
F25 C51 C52 120.7(3) . . ?
C50 C51 C52 119.2(3) . . ?
F24 C52 C51 117.6(3) . . ?
F24 C52 C47 120.2(3) . . ?
C51 C52 C47 122.2(3) . . ?
C54 C53 C58 115.4(3) . . ?
C54 C53 P5 119.6(2) . . ?
C58 C53 P5 124.9(2) . . ?
F38 C54 C55 116.8(3) . . ?
F38 C54 C53 119.3(2) . . ?
C55 C54 C53 123.8(3) . . ?
F37 C55 C54 121.3(3) . . ?
F37 C55 C56 120.4(3) . . ?
C54 C55 C56 118.3(3) . . ?
F36 C56 C57 120.2(3) . . ?
F36 C56 C55 119.6(3) . . ?
C57 C56 C55 120.3(3) . . ?
F35 C57 C56 120.4(3) . . ?
F35 C57 C58 119.8(3) . . ?
C56 C57 C58 119.8(3) . . ?
F34 C58 C57 116.7(3) . . ?
F34 C58 C53 121.1(2) . . ?
C57 C58 C53 122.2(3) . . ?
C60 C59 C64 114.4(3) . . ?
C60 C59 P5 122.01(19) . . ?
C64 C59 P5 123.5(2) . . ?
F43 C60 C61 115.1(2) . . ?
F43 C60 C59 120.8(2) . . ?
C61 C60 C59 124.0(2) . . ?
F42 C61 C60 120.5(2) . . ?
F42 C61 C62 119.8(3) . . ?
C60 C61 C62 119.7(3) . . ?
F41 C62 C63 120.7(2) . . ?
F41 C62 C61 121.0(3) . . ?
C63 C62 C61 118.3(3) . . ?
F40 C63 C62 119.4(3) . . ?
F40 C63 C64 120.2(3) . . ?
C62 C63 C64 120.4(2) . . ?
F39 C64 C63 115.9(2) . . ?
F39 C64 C59 121.3(3) . . ?
C63 C64 C59 122.9(3) . . ?
C66 C65 P4 112.6(2) . . ?
C66 C65 H65A 109.1 . . ?
P4 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
P4 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 P5 106.91(19) . . ?
C65 C66 H66A 110.3 . . ?
P5 C66 H66A 110.3 . . ?
C65 C66 H66B 110.3 . . ?
P5 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
N3 C67 C68 122.3(3) . . ?
N3 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C69 119.1(3) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 118.9(3) . . ?
C70 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C69 C70 C71 120.0(3) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
N3 C71 C70 120.8(3) . . ?
N3 C71 C72 115.5(2) . . ?
C70 C71 C72 123.7(3) . . ?
N4 C72 C73 121.2(2) . . ?
N4 C72 C71 115.8(2) . . ?
C73 C72 C71 122.9(2) . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C74 C75 119.3(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 118.4(3) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
N4 C76 C75 123.2(2) . . ?
N4 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
O4 C77 H77A 109.5 . . ?
O4 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O4 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O5 C78 H78A 109.5 . . ?
O5 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O5 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O6 C79 H79A 109.5 . . ?
O6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F46 C80 F45 108.3(4) . . ?
F46 C80 F44 107.9(4) . . ?
F45 C80 F44 107.3(4) . . ?
F46 C80 S2 113.1(3) . . ?
F45 C80 S2 111.1(3) . . ?
F44 C80 S2 109.0(4) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Ru1 125.58(18) . . ?
C5 N1 Ru1 115.33(18) . . ?
C10 N2 C6 117.5(2) . . ?
C10 N2 Ru1 125.52(17) . . ?
C6 N2 Ru1 115.76(18) . . ?
C67 N3 C71 118.8(2) . . ?
C67 N3 Ru2 126.4(2) . . ?
C71 N3 Ru2 114.53(17) . . ?
C76 N4 C72 117.8(2) . . ?
C76 N4 Ru2 126.15(18) . . ?
C72 N4 Ru2 115.59(18) . . ?
C37 O1 P3 124.33(19) . . ?
C39 O2 P3 122.79(17) . . ?
C38 O3 P3 127.05(19) . . ?
C77 O4 P6 120.8(3) . . ?
C78 O5 P6 128.9(3) . . ?
C79 O6 P6 121.9(2) . . ?
C11 P1 C35 108.68(13) . . ?
C11 P1 C17 98.15(12) . . ?
C35 P1 C17 97.72(12) . . ?
C11 P1 Ru1 110.28(9) . . ?
C35 P1 Ru1 107.44(9) . . ?
C17 P1 Ru1 132.59(9) . . ?
C29 P2 C36 106.01(12) . . ?
C29 P2 C23 99.96(12) . . ?
C36 P2 C23 96.73(13) . . ?
C29 P2 Ru1 119.46(9) . . ?
C36 P2 Ru1 105.77(8) . . ?
C23 P2 Ru1 125.44(8) . . ?
O1 P3 O3 108.04(11) . . ?
O1 P3 O2 105.18(11) . . ?
O3 P3 O2 99.80(10) . . ?
O1 P3 Ru1 105.84(8) . . ?
O3 P3 Ru1 111.66(8) . . ?
O2 P3 Ru1 125.30(8) . . ?
C41 P4 C47 97.84(13) . . ?
C41 P4 C65 108.61(13) . . ?
C47 P4 C65 97.43(13) . . ?
C41 P4 Ru2 111.82(10) . . ?
C47 P4 Ru2 132.60(10) . . ?
C65 P4 Ru2 106.38(10) . . ?
C53 P5 C66 105.44(13) . . ?
C53 P5 C59 100.18(12) . . ?
C66 P5 C59 97.88(13) . . ?
C53 P5 Ru2 119.66(9) . . ?
C66 P5 Ru2 106.49(8) . . ?
C59 P5 Ru2 123.97(9) . . ?
O6 P6 O5 104.14(13) . . ?
O6 P6 O4 105.04(14) . . ?
O5 P6 O4 99.54(15) . . ?
O6 P6 Ru2 114.64(9) . . ?
O5 P6 Ru2 114.56(11) . . ?
O4 P6 Ru2 117.03(10) . . ?
N2 Ru1 N1 77.91(9) . . ?
N2 Ru1 P3 85.60(6) . . ?
N1 Ru1 P3 85.72(6) . . ?
N2 Ru1 P2 105.26(6) . . ?
N1 Ru1 P2 172.77(6) . . ?
P3 Ru1 P2 100.92(2) . . ?
N2 Ru1 P1 104.46(6) . . ?
N1 Ru1 P1 91.43(6) . . ?
P3 Ru1 P1 168.75(3) . . ?
P2 Ru1 P1 81.51(2) . . ?
N2 Ru1 Cl1 167.62(6) . . ?
N1 Ru1 Cl1 93.04(7) . . ?
P3 Ru1 Cl1 85.31(3) . . ?
P2 Ru1 Cl1 84.72(2) . . ?
P1 Ru1 Cl1 83.97(2) . . ?
N4 Ru2 N3 78.02(9) . . ?
N4 Ru2 P6 84.15(7) . . ?
N3 Ru2 P6 92.47(7) . . ?
N4 Ru2 P5 104.77(6) . . ?
N3 Ru2 P5 171.69(7) . . ?
P6 Ru2 P5 95.60(3) . . ?
N4 Ru2 Cl2 166.12(6) . . ?
N3 Ru2 Cl2 91.05(7) . . ?
P6 Ru2 Cl2 87.86(3) . . ?
P5 Ru2 Cl2 87.26(3) . . ?
N4 Ru2 P4 105.57(7) . . ?
N3 Ru2 P4 90.59(7) . . ?
P6 Ru2 P4 170.23(3) . . ?
P5 Ru2 P4 81.13(3) . . ?
Cl2 Ru2 P4 82.81(3) . . ?
O9 S1 O7 115.52(15) . . ?
O9 S1 O8 115.54(15) . . ?
O7 S1 O8 114.91(16) . . ?
O9 S1 C40 105.13(19) . . ?
O7 S1 C40 101.05(14) . . ?
O8 S1 C40 101.83(16) . . ?
O11 S2 O10 116.59(17) . . ?
O11 S2 O12 113.68(16) . . ?
O10 S2 O12 113.05(15) . . ?
O11 S2 C80 103.3(2) . . ?
O10 S2 C80 104.49(18) . . ?
O12 S2 C80 103.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 -2.4(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 N1 2.4(4) . . . . ?
C3 C4 C5 C6 -173.8(3) . . . . ?
N1 C5 C6 N2 8.8(4) . . . . ?
C4 C5 C6 N2 -174.7(3) . . . . ?
N1 C5 C6 C7 -164.6(2) . . . . ?
C4 C5 C6 C7 11.8(4) . . . . ?
N2 C6 C7 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 172.2(3) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C8 C9 C10 N2 -0.8(4) . . . . ?
C16 C11 C12 F1 -179.5(2) . . . . ?
P1 C11 C12 F1 5.5(3) . . . . ?
C16 C11 C12 C13 2.6(4) . . . . ?
P1 C11 C12 C13 -172.5(2) . . . . ?
F1 C12 C13 F2 0.3(4) . . . . ?
C11 C12 C13 F2 178.3(3) . . . . ?
F1 C12 C13 C14 -179.8(2) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
F2 C13 C14 F3 -0.2(4) . . . . ?
C12 C13 C14 F3 180.0(3) . . . . ?
F2 C13 C14 C15 179.8(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
F3 C14 C15 F4 1.4(4) . . . . ?
C13 C14 C15 F4 -178.6(3) . . . . ?
F3 C14 C15 C16 -179.1(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
F4 C15 C16 F5 -0.2(4) . . . . ?
C14 C15 C16 F5 -179.8(3) . . . . ?
F4 C15 C16 C11 179.5(2) . . . . ?
C14 C15 C16 C11 -0.1(5) . . . . ?
C12 C11 C16 F5 178.1(2) . . . . ?
P1 C11 C16 F5 -7.3(4) . . . . ?
C12 C11 C16 C15 -1.6(4) . . . . ?
P1 C11 C16 C15 173.0(2) . . . . ?
C22 C17 C18 F6 -175.6(2) . . . . ?
P1 C17 C18 F6 8.2(3) . . . . ?
C22 C17 C18 C19 3.9(4) . . . . ?
P1 C17 C18 C19 -172.4(2) . . . . ?
F6 C18 C19 F7 -2.2(4) . . . . ?
C17 C18 C19 F7 178.3(2) . . . . ?
F6 C18 C19 C20 177.4(2) . . . . ?
C17 C18 C19 C20 -2.1(4) . . . . ?
F7 C19 C20 F8 1.2(4) . . . . ?
C18 C19 C20 F8 -178.4(2) . . . . ?
F7 C19 C20 C21 179.4(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
F8 C20 C21 F9 0.9(4) . . . . ?
C19 C20 C21 F9 -177.3(2) . . . . ?
F8 C20 C21 C22 178.7(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C18 C17 C22 F10 176.4(2) . . . . ?
P1 C17 C22 F10 -7.5(3) . . . . ?
C18 C17 C22 C21 -3.6(4) . . . . ?
P1 C17 C22 C21 172.5(2) . . . . ?
F9 C21 C22 F10 -0.7(4) . . . . ?
C20 C21 C22 F10 -178.5(2) . . . . ?
F9 C21 C22 C17 179.3(2) . . . . ?
C20 C21 C22 C17 1.5(4) . . . . ?
C28 C23 C24 F11 -174.4(2) . . . . ?
P2 C23 C24 F11 -4.3(4) . . . . ?
C28 C23 C24 C25 2.7(4) . . . . ?
P2 C23 C24 C25 172.8(2) . . . . ?
F11 C24 C25 F12 -1.7(4) . . . . ?
C23 C24 C25 F12 -179.0(3) . . . . ?
F11 C24 C25 C26 175.6(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
F12 C25 C26 F13 0.7(4) . . . . ?
C24 C25 C26 F13 -176.6(3) . . . . ?
F12 C25 C26 C27 178.0(3) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
F13 C26 C27 F14 -1.4(4) . . . . ?
C25 C26 C27 F14 -178.6(2) . . . . ?
F13 C26 C27 C28 176.2(3) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
F14 C27 C28 F15 2.8(4) . . . . ?
C26 C27 C28 F15 -174.8(2) . . . . ?
F14 C27 C28 C23 -180.0(3) . . . . ?
C26 C27 C28 C23 2.4(4) . . . . ?
C24 C23 C28 F15 174.0(2) . . . . ?
P2 C23 C28 F15 3.9(4) . . . . ?
C24 C23 C28 C27 -3.1(4) . . . . ?
P2 C23 C28 C27 -173.2(2) . . . . ?
C34 C29 C30 F16 -178.6(2) . . . . ?
P2 C29 C30 F16 0.7(4) . . . . ?
C34 C29 C30 C31 -1.2(4) . . . . ?
P2 C29 C30 C31 178.1(2) . . . . ?
F16 C30 C31 F17 0.0(4) . . . . ?
C29 C30 C31 F17 -177.5(3) . . . . ?
F16 C30 C31 C32 179.1(3) . . . . ?
C29 C30 C31 C32 1.6(4) . . . . ?
F17 C31 C32 F18 -1.7(4) . . . . ?
C30 C31 C32 F18 179.2(3) . . . . ?
F17 C31 C32 C33 177.9(3) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
F18 C32 C33 F19 -0.6(5) . . . . ?
C31 C32 C33 F19 179.7(3) . . . . ?
F18 C32 C33 C34 -179.9(3) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
F19 C33 C34 F20 1.6(5) . . . . ?
C32 C33 C34 F20 -179.1(3) . . . . ?
F19 C33 C34 C29 -179.4(3) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C30 C29 C34 F20 179.5(2) . . . . ?
P2 C29 C34 F20 0.1(4) . . . . ?
C30 C29 C34 C33 0.5(4) . . . . ?
P2 C29 C34 C33 -178.9(2) . . . . ?
P1 C35 C36 P2 -46.8(2) . . . . ?
C46 C41 C42 F33 178.5(3) . . . . ?
P4 C41 C42 F33 -4.1(5) . . . . ?
C46 C41 C42 C43 -0.8(5) . . . . ?
P4 C41 C42 C43 176.6(3) . . . . ?
F33 C42 C43 F32 0.5(5) . . . . ?
C41 C42 C43 F32 179.9(3) . . . . ?
F33 C42 C43 C44 -179.7(3) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
F32 C43 C44 F31 0.4(6) . . . . ?
C42 C43 C44 F31 -179.4(3) . . . . ?
F32 C43 C44 C45 -179.4(3) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
F31 C44 C45 F30 1.1(6) . . . . ?
C43 C44 C45 F30 -179.1(3) . . . . ?
F31 C44 C45 C46 -179.9(3) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
F30 C45 C46 F29 -0.6(5) . . . . ?
C44 C45 C46 F29 -179.6(3) . . . . ?
F30 C45 C46 C41 177.9(3) . . . . ?
C44 C45 C46 C41 -1.1(5) . . . . ?
C42 C41 C46 F29 180.0(3) . . . . ?
P4 C41 C46 F29 2.4(4) . . . . ?
C42 C41 C46 C45 1.5(5) . . . . ?
P4 C41 C46 C45 -176.0(3) . . . . ?
C52 C47 C48 F28 -173.9(2) . . . . ?
P4 C47 C48 F28 11.7(3) . . . . ?
C52 C47 C48 C49 4.3(4) . . . . ?
P4 C47 C48 C49 -170.2(2) . . . . ?
F28 C48 C49 F27 -3.2(4) . . . . ?
C47 C48 C49 F27 178.6(2) . . . . ?
F28 C48 C49 C50 176.1(2) . . . . ?
C47 C48 C49 C50 -2.1(4) . . . . ?
F27 C49 C50 F26 -0.3(4) . . . . ?
C48 C49 C50 F26 -179.6(2) . . . . ?
F27 C49 C50 C51 178.7(2) . . . . ?
C48 C49 C50 C51 -0.6(4) . . . . ?
F26 C50 C51 F25 1.5(4) . . . . ?
C49 C50 C51 F25 -177.5(2) . . . . ?
F26 C50 C51 C52 -179.9(2) . . . . ?
C49 C50 C51 C52 1.0(4) . . . . ?
F25 C51 C52 F24 0.6(4) . . . . ?
C50 C51 C52 F24 -177.9(2) . . . . ?
F25 C51 C52 C47 179.8(2) . . . . ?
C50 C51 C52 C47 1.3(4) . . . . ?
C48 C47 C52 F24 175.4(2) . . . . ?
P4 C47 C52 F24 -10.5(3) . . . . ?
C48 C47 C52 C51 -3.8(4) . . . . ?
P4 C47 C52 C51 170.3(2) . . . . ?
C58 C53 C54 F38 -178.2(2) . . . . ?
P5 C53 C54 F38 4.9(4) . . . . ?
C58 C53 C54 C55 5.9(4) . . . . ?
P5 C53 C54 C55 -170.9(2) . . . . ?
F38 C54 C55 F37 -2.0(4) . . . . ?
C53 C54 C55 F37 173.9(3) . . . . ?
F38 C54 C55 C56 180.0(3) . . . . ?
C53 C54 C55 C56 -4.1(5) . . . . ?
F37 C55 C56 F36 1.4(4) . . . . ?
C54 C55 C56 F36 179.4(3) . . . . ?
F37 C55 C56 C57 -179.0(3) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
F36 C56 C57 F35 3.0(4) . . . . ?
C55 C56 C57 F35 -176.6(3) . . . . ?
F36 C56 C57 C58 -176.5(3) . . . . ?
C55 C56 C57 C58 3.9(5) . . . . ?
F35 C57 C58 F34 -2.5(4) . . . . ?
C56 C57 C58 F34 177.1(3) . . . . ?
F35 C57 C58 C53 178.6(3) . . . . ?
C56 C57 C58 C53 -1.8(5) . . . . ?
C54 C53 C58 F34 178.2(2) . . . . ?
P5 C53 C58 F34 -5.1(4) . . . . ?
C54 C53 C58 C57 -2.9(4) . . . . ?
P5 C53 C58 C57 173.8(2) . . . . ?
C64 C59 C60 F43 173.6(2) . . . . ?
P5 C59 C60 F43 -2.9(4) . . . . ?
C64 C59 C60 C61 -3.9(4) . . . . ?
P5 C59 C60 C61 179.6(2) . . . . ?
F43 C60 C61 F42 2.3(4) . . . . ?
C59 C60 C61 F42 180.0(3) . . . . ?
F43 C60 C61 C62 -177.2(2) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
F42 C61 C62 F41 0.7(4) . . . . ?
C60 C61 C62 F41 -179.8(3) . . . . ?
F42 C61 C62 C63 -177.5(3) . . . . ?
C60 C61 C62 C63 2.1(4) . . . . ?
F41 C62 C63 F40 0.2(4) . . . . ?
C61 C62 C63 F40 178.4(3) . . . . ?
F41 C62 C63 C64 -179.0(3) . . . . ?
C61 C62 C63 C64 -0.9(4) . . . . ?
F40 C63 C64 F39 -3.0(4) . . . . ?
C62 C63 C64 F39 176.2(3) . . . . ?
F40 C63 C64 C59 177.8(3) . . . . ?
C62 C63 C64 C59 -2.9(5) . . . . ?
C60 C59 C64 F39 -174.0(2) . . . . ?
P5 C59 C64 F39 2.5(4) . . . . ?
C60 C59 C64 C63 5.1(4) . . . . ?
P5 C59 C64 C63 -178.4(2) . . . . ?
P4 C65 C66 P5 -47.0(2) . . . . ?
N3 C67 C68 C69 0.0(5) . . . . ?
C67 C68 C69 C70 -1.8(6) . . . . ?
C68 C69 C70 C71 1.2(6) . . . . ?
C69 C70 C71 N3 1.3(5) . . . . ?
C69 C70 C71 C72 -178.1(3) . . . . ?
N3 C71 C72 N4 6.7(4) . . . . ?
C70 C71 C72 N4 -173.9(3) . . . . ?
N3 C71 C72 C73 -168.8(3) . . . . ?
C70 C71 C72 C73 10.6(5) . . . . ?
N4 C72 C73 C74 -1.7(5) . . . . ?
C71 C72 C73 C74 173.5(3) . . . . ?
C72 C73 C74 C75 0.4(5) . . . . ?
C73 C74 C75 C76 0.6(5) . . . . ?
C74 C75 C76 N4 -0.4(5) . . . . ?
C2 C1 N1 C5 3.3(4) . . . . ?
C2 C1 N1 Ru1 -174.6(2) . . . . ?
C4 C5 N1 C1 -4.6(4) . . . . ?
C6 C5 N1 C1 171.9(2) . . . . ?
C4 C5 N1 Ru1 173.5(2) . . . . ?
C6 C5 N1 Ru1 -9.9(3) . . . . ?
C9 C10 N2 C6 -1.0(4) . . . . ?
C9 C10 N2 Ru1 -168.1(2) . . . . ?
C7 C6 N2 C10 1.9(4) . . . . ?
C5 C6 N2 C10 -171.7(2) . . . . ?
C7 C6 N2 Ru1 170.2(2) . . . . ?
C5 C6 N2 Ru1 -3.4(3) . . . . ?
C68 C67 N3 C71 2.5(5) . . . . ?
C68 C67 N3 Ru2 -171.6(3) . . . . ?
C70 C71 N3 C67 -3.1(5) . . . . ?
C72 C71 N3 C67 176.3(3) . . . . ?
C70 C71 N3 Ru2 171.6(3) . . . . ?
C72 C71 N3 Ru2 -8.9(3) . . . . ?
C75 C76 N4 C72 -0.8(4) . . . . ?
C75 C76 N4 Ru2 -172.7(2) . . . . ?
C73 C72 N4 C76 1.9(4) . . . . ?
C71 C72 N4 C76 -173.7(3) . . . . ?
C73 C72 N4 Ru2 174.6(2) . . . . ?
C71 C72 N4 Ru2 -1.0(3) . . . . ?
C16 C11 P1 C35 24.9(3) . . . . ?
C12 C11 P1 C35 -160.7(2) . . . . ?
C16 C11 P1 C17 125.9(3) . . . . ?
C12 C11 P1 C17 -59.6(2) . . . . ?
C16 C11 P1 Ru1 -92.7(2) . . . . ?
C12 C11 P1 Ru1 81.8(2) . . . . ?
C36 C35 P1 C11 -100.6(2) . . . . ?
C36 C35 P1 C17 158.1(2) . . . . ?
C36 C35 P1 Ru1 18.7(2) . . . . ?
C22 C17 P1 C11 123.5(2) . . . . ?
C18 C17 P1 C11 -60.5(2) . . . . ?
C22 C17 P1 C35 -126.2(2) . . . . ?
C18 C17 P1 C35 49.7(2) . . . . ?
C22 C17 P1 Ru1 -3.8(3) . . . . ?
C18 C17 P1 Ru1 172.10(16) . . . . ?
C30 C29 P2 C36 -10.4(3) . . . . ?
C34 C29 P2 C36 168.9(2) . . . . ?
C30 C29 P2 C23 -110.5(3) . . . . ?
C34 C29 P2 C23 68.8(2) . . . . ?
C30 C29 P2 Ru1 108.7(2) . . . . ?
C34 C29 P2 Ru1 -72.0(2) . . . . ?
C35 C36 P2 C29 -177.05(18) . . . . ?
C35 C36 P2 C23 -74.63(19) . . . . ?
C35 C36 P2 Ru1 55.2(2) . . . . ?
C28 C23 P2 C29 -156.0(2) . . . . ?
C24 C23 P2 C29 34.8(3) . . . . ?
C28 C23 P2 C36 96.4(2) . . . . ?
C24 C23 P2 C36 -72.8(2) . . . . ?
C28 C23 P2 Ru1 -18.4(3) . . . . ?
C24 C23 P2 Ru1 172.37(19) . . . . ?
C37 O1 P3 O3 -51.1(2) . . . . ?
C37 O1 P3 O2 54.8(2) . . . . ?
C37 O1 P3 Ru1 -170.8(2) . . . . ?
C38 O3 P3 O1 78.9(2) . . . . ?
C38 O3 P3 O2 -30.7(3) . . . . ?
C38 O3 P3 Ru1 -165.1(2) . . . . ?
C39 O2 P3 O1 46.0(2) . . . . ?
C39 O2 P3 O3 157.9(2) . . . . ?
C39 O2 P3 Ru1 -76.6(2) . . . . ?
C42 C41 P4 C47 124.8(3) . . . . ?
C46 C41 P4 C47 -57.9(3) . . . . ?
C42 C41 P4 C65 24.2(3) . . . . ?
C46 C41 P4 C65 -158.5(2) . . . . ?
C42 C41 P4 Ru2 -92.9(3) . . . . ?
C46 C41 P4 Ru2 84.4(3) . . . . ?
C52 C47 P4 C41 122.2(2) . . . . ?
C48 C47 P4 C41 -63.8(2) . . . . ?
C52 C47 P4 C65 -127.7(2) . . . . ?
C48 C47 P4 C65 46.3(2) . . . . ?
C52 C47 P4 Ru2 -7.3(3) . . . . ?
C48 C47 P4 Ru2 166.69(16) . . . . ?
C66 C65 P4 C41 -102.1(2) . . . . ?
C66 C65 P4 C47 157.0(2) . . . . ?
C66 C65 P4 Ru2 18.4(2) . . . . ?
C54 C53 P5 C66 151.7(2) . . . . ?
C58 C53 P5 C66 -24.8(3) . . . . ?
C54 C53 P5 C59 50.6(3) . . . . ?
C58 C53 P5 C59 -126.0(3) . . . . ?
C54 C53 P5 Ru2 -88.5(2) . . . . ?
C58 C53 P5 Ru2 95.0(2) . . . . ?
C65 C66 P5 C53 -175.24(19) . . . . ?
C65 C66 P5 C59 -72.3(2) . . . . ?
C65 C66 P5 Ru2 56.7(2) . . . . ?
C60 C59 P5 C53 -152.8(2) . . . . ?
C64 C59 P5 C53 31.0(3) . . . . ?
C60 C59 P5 C66 99.8(3) . . . . ?
C64 C59 P5 C66 -76.3(3) . . . . ?
C60 C59 P5 Ru2 -16.2(3) . . . . ?
C64 C59 P5 Ru2 167.6(2) . . . . ?
C79 O6 P6 O5 49.7(3) . . . . ?
C79 O6 P6 O4 -54.5(3) . . . . ?
C79 O6 P6 Ru2 175.6(2) . . . . ?
C78 O5 P6 O6 -108.9(4) . . . . ?
C78 O5 P6 O4 -0.6(4) . . . . ?
C78 O5 P6 Ru2 125.1(4) . . . . ?
C77 O4 P6 O6 -54.7(3) . . . . ?
C77 O4 P6 O5 -162.2(3) . . . . ?
C77 O4 P6 Ru2 73.8(3) . . . . ?
C10 N2 Ru1 N1 165.9(2) . . . . ?
C6 N2 Ru1 N1 -1.37(18) . . . . ?
C10 N2 Ru1 P3 79.3(2) . . . . ?
C6 N2 Ru1 P3 -87.92(18) . . . . ?
C10 N2 Ru1 P2 -20.8(2) . . . . ?
C6 N2 Ru1 P2 171.94(17) . . . . ?
C10 N2 Ru1 P1 -105.8(2) . . . . ?
C6 N2 Ru1 P1 86.98(18) . . . . ?
C10 N2 Ru1 Cl1 122.2(3) . . . . ?
C6 N2 Ru1 Cl1 -45.0(4) . . . . ?
C1 N1 Ru1 N2 -175.7(2) . . . . ?
C5 N1 Ru1 N2 6.33(18) . . . . ?
C1 N1 Ru1 P3 -89.3(2) . . . . ?
C5 N1 Ru1 P3 92.74(18) . . . . ?
C1 N1 Ru1 P2 67.6(6) . . . . ?
C5 N1 Ru1 P2 -110.5(5) . . . . ?
C1 N1 Ru1 P1 79.9(2) . . . . ?
C5 N1 Ru1 P1 -98.16(18) . . . . ?
C1 N1 Ru1 Cl1 -4.2(2) . . . . ?
C5 N1 Ru1 Cl1 177.80(18) . . . . ?
O1 P3 Ru1 N2 114.57(10) . . . . ?
O3 P3 Ru1 N2 -2.76(10) . . . . ?
O2 P3 Ru1 N2 -123.12(12) . . . . ?
O1 P3 Ru1 N1 36.40(11) . . . . ?
O3 P3 Ru1 N1 -80.93(10) . . . . ?
O2 P3 Ru1 N1 158.71(12) . . . . ?
O1 P3 Ru1 P2 -140.71(9) . . . . ?
O3 P3 Ru1 P2 101.96(8) . . . . ?
O2 P3 Ru1 P2 -18.40(11) . . . . ?
O1 P3 Ru1 P1 -39.25(16) . . . . ?
O3 P3 Ru1 P1 -156.57(13) . . . . ?
O2 P3 Ru1 P1 83.06(16) . . . . ?
O1 P3 Ru1 Cl1 -57.01(9) . . . . ?
O3 P3 Ru1 Cl1 -174.34(8) . . . . ?
O2 P3 Ru1 Cl1 65.30(10) . . . . ?
C29 P2 Ru1 N2 104.16(13) . . . . ?
C36 P2 Ru1 N2 -136.58(12) . . . . ?
C23 P2 Ru1 N2 -26.06(12) . . . . ?
C29 P2 Ru1 N1 -140.6(5) . . . . ?
C36 P2 Ru1 N1 -21.4(5) . . . . ?
C23 P2 Ru1 N1 89.1(5) . . . . ?
C29 P2 Ru1 P3 15.78(12) . . . . ?
C36 P2 Ru1 P3 135.04(10) . . . . ?
C23 P2 Ru1 P3 -114.44(11) . . . . ?
C29 P2 Ru1 P1 -153.07(12) . . . . ?
C36 P2 Ru1 P1 -33.81(10) . . . . ?
C23 P2 Ru1 P1 76.71(11) . . . . ?
C29 P2 Ru1 Cl1 -68.40(11) . . . . ?
C36 P2 Ru1 Cl1 50.86(10) . . . . ?
C23 P2 Ru1 Cl1 161.38(11) . . . . ?
C11 P1 Ru1 N2 -126.48(11) . . . . ?
C35 P1 Ru1 N2 115.22(12) . . . . ?
C17 P1 Ru1 N2 -3.47(13) . . . . ?
C11 P1 Ru1 N1 -48.60(11) . . . . ?
C35 P1 Ru1 N1 -166.90(12) . . . . ?
C17 P1 Ru1 N1 74.41(13) . . . . ?
C11 P1 Ru1 P3 26.50(16) . . . . ?
C35 P1 Ru1 P3 -91.80(16) . . . . ?
C17 P1 Ru1 P3 149.51(14) . . . . ?
C11 P1 Ru1 P2 129.84(9) . . . . ?
C35 P1 Ru1 P2 11.55(10) . . . . ?
C17 P1 Ru1 P2 -107.14(11) . . . . ?
C11 P1 Ru1 Cl1 44.30(9) . . . . ?
C35 P1 Ru1 Cl1 -73.99(10) . . . . ?
C17 P1 Ru1 Cl1 167.32(11) . . . . ?
C76 N4 Ru2 N3 169.2(3) . . . . ?
C72 N4 Ru2 N3 -2.8(2) . . . . ?
C76 N4 Ru2 P6 75.4(2) . . . . ?
C72 N4 Ru2 P6 -96.6(2) . . . . ?
C76 N4 Ru2 P5 -18.8(3) . . . . ?
C72 N4 Ru2 P5 169.16(19) . . . . ?
C76 N4 Ru2 Cl2 130.6(2) . . . . ?
C72 N4 Ru2 Cl2 -41.4(4) . . . . ?
C76 N4 Ru2 P4 -103.6(2) . . . . ?
C72 N4 Ru2 P4 84.4(2) . . . . ?
C67 N3 Ru2 N4 -179.3(3) . . . . ?
C71 N3 Ru2 N4 6.5(2) . . . . ?
C67 N3 Ru2 P6 -95.8(3) . . . . ?
C71 N3 Ru2 P6 89.9(2) . . . . ?
C67 N3 Ru2 P5 70.2(6) . . . . ?
C71 N3 Ru2 P5 -104.0(5) . . . . ?
C67 N3 Ru2 Cl2 -7.9(3) . . . . ?
C71 N3 Ru2 Cl2 177.8(2) . . . . ?
C67 N3 Ru2 P4 74.9(3) . . . . ?
C71 N3 Ru2 P4 -99.3(2) . . . . ?
O6 P6 Ru2 N4 -156.14(11) . . . . ?
O5 P6 Ru2 N4 -35.79(12) . . . . ?
O4 P6 Ru2 N4 80.18(15) . . . . ?
O6 P6 Ru2 N3 126.17(11) . . . . ?
O5 P6 Ru2 N3 -113.48(13) . . . . ?
O4 P6 Ru2 N3 2.49(15) . . . . ?
O6 P6 Ru2 P5 -51.81(9) . . . . ?
O5 P6 Ru2 P5 68.53(11) . . . . ?
O4 P6 Ru2 P5 -175.50(13) . . . . ?
O6 P6 Ru2 Cl2 35.22(9) . . . . ?
O5 P6 Ru2 Cl2 155.57(11) . . . . ?
O4 P6 Ru2 Cl2 -88.46(13) . . . . ?
O6 P6 Ru2 P4 18.1(2) . . . . ?
O5 P6 Ru2 P4 138.42(17) . . . . ?
O4 P6 Ru2 P4 -105.61(19) . . . . ?
C53 P5 Ru2 N4 102.27(13) . . . . ?
C66 P5 Ru2 N4 -138.51(13) . . . . ?
C59 P5 Ru2 N4 -26.69(13) . . . . ?
C53 P5 Ru2 N3 -149.1(5) . . . . ?
C66 P5 Ru2 N3 -29.9(5) . . . . ?
C59 P5 Ru2 N3 81.9(5) . . . . ?
C53 P5 Ru2 P6 16.86(11) . . . . ?
C66 P5 Ru2 P6 136.08(11) . . . . ?
C59 P5 Ru2 P6 -112.10(11) . . . . ?
C53 P5 Ru2 Cl2 -70.71(11) . . . . ?
C66 P5 Ru2 Cl2 48.51(11) . . . . ?
C59 P5 Ru2 Cl2 160.33(11) . . . . ?
C53 P5 Ru2 P4 -153.86(11) . . . . ?
C66 P5 Ru2 P4 -34.64(11) . . . . ?
C59 P5 Ru2 P4 77.18(11) . . . . ?
C41 P4 Ru2 N4 -126.52(12) . . . . ?
C47 P4 Ru2 N4 -1.92(13) . . . . ?
C65 P4 Ru2 N4 115.05(12) . . . . ?
C41 P4 Ru2 N3 -48.80(12) . . . . ?
C47 P4 Ru2 N3 75.80(13) . . . . ?
C65 P4 Ru2 N3 -167.23(12) . . . . ?
C41 P4 Ru2 P6 59.46(19) . . . . ?
C47 P4 Ru2 P6 -175.94(17) . . . . ?
C65 P4 Ru2 P6 -58.97(19) . . . . ?
C41 P4 Ru2 P5 130.51(10) . . . . ?
C47 P4 Ru2 P5 -104.89(11) . . . . ?
C65 P4 Ru2 P5 12.09(10) . . . . ?
C41 P4 Ru2 Cl2 42.18(10) . . . . ?
C47 P4 Ru2 Cl2 166.78(11) . . . . ?
C65 P4 Ru2 Cl2 -76.24(10) . . . . ?
F22 C40 S1 O9 61.7(3) . . . . ?
F21 C40 S1 O9 -178.2(2) . . . . ?
F23 C40 S1 O9 -58.1(3) . . . . ?
F22 C40 S1 O7 -177.8(3) . . . . ?
F21 C40 S1 O7 -57.7(3) . . . . ?
F23 C40 S1 O7 62.4(3) . . . . ?
F22 C40 S1 O8 -59.2(3) . . . . ?
F21 C40 S1 O8 60.9(3) . . . . ?
F23 C40 S1 O8 -179.0(2) . . . . ?
F46 C80 S2 O11 58.2(4) . . . . ?
F45 C80 S2 O11 -179.8(3) . . . . ?
F44 C80 S2 O11 -61.8(3) . . . . ?
F46 C80 S2 O10 -179.3(4) . . . . ?
F45 C80 S2 O10 -57.4(4) . . . . ?
F44 C80 S2 O10 60.6(3) . . . . ?
F46 C80 S2 O12 -60.7(4) . . . . ?
F45 C80 S2 O12 61.3(4) . . . . ?
F44 C80 S2 O12 179.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Cl1 0.93 2.67 3.301(3) 125.9 .
C1 H1 F17 0.93 2.52 3.255(3) 135.8 2_665
C4 H4 O7 0.93 2.36 3.285(4) 174.7 2_655
C7 H7 O7 0.93 2.65 3.551(3) 164.4 2_655
C9 H9 F9 0.93 2.61 3.161(3) 118.3 2_655
C10 H10 F20 0.93 2.62 3.344(3) 135.3 .
C10 H10 F23 0.93 2.53 3.192(3) 128.5 .
C35 H35A F5 0.97 2.37 2.928(3) 116.0 .
C35 H35A F6 0.97 2.39 2.903(3) 112.2 .
C35 H35B S2 0.97 2.89 3.742(3) 147.0 .
C36 H36B Cl1 0.97 2.65 3.223(3) 118.5 .
C37 H37C F34 0.96 2.48 3.390(3) 157.6 2_665
C38 H38B F37 0.96 2.51 3.301(4) 139.8 1_655
C39 H39B Cl1 0.96 2.90 3.580(3) 129.2 .
C39 H39C F16 0.96 2.55 3.409(3) 149.0 2_665
C65 H65A F28 0.97 2.37 2.864(3) 111.0 .
C65 H65A F33 0.97 2.35 2.917(3) 116.3 .
C65 H65B O11 0.97 2.64 3.459(4) 142.6 .
C66 H66B Cl2 0.97 2.68 3.261(3) 118.8 .
C66 H66B F34 0.97 2.32 2.829(4) 111.7 .
C67 H67 Cl2 0.93 2.64 3.260(3) 125.1 .
C70 H70 S1 0.93 2.94 3.646(4) 134.2 2_666
C70 H70 O8 0.93 2.41 3.304(4) 162.1 2_666
C73 H73 F42 0.93 2.63 3.291(3) 128.2 2_566
C73 H73 O8 0.93 2.59 3.434(3) 150.7 2_666
C75 H75 O9 0.93 2.60 3.509(4) 166.6 1_455
C79 H79A F36 0.96 2.46 3.314(4) 148.6 2_565

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.083

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.013 0.000 0.500 1014 129 ' '
2 0.231 0.554 0.745 16 2 ' '
3 0.769 0.446 0.255 16 2 ' '
_platon_squeeze_details          
;PLATON SQUEEZE was used to remove the disordered solvents 
(As per the reviewer comment we carefully looked at the data
 to assign the solvents but unfortunately electron density 
associated with disordered solvent in the voids which could not
 be modeled appropriately which we have removed using SQUEEZE.
 
The electron count of 133 electrons per unit cell could correspond
to the possible combinations of solvents, likely to be MeOH and 
water and n-hexane. This could not be assigned unambiguously; 
hence one  methanol and 1.5 water molecules  were 
accounted  for each formula unit and the molecular formula 
was corrected accordingly in the ins file and
 completed the refinement)
;

# start Validation Reply Form
_vrf_PLAT220_shelx               
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        5.3 Ratio
RESPONSE: The ratio is large due to the presence of several methyl groups in the
 structure, which are known to have large thermal values compared to other
 carbons.
;
_vrf_PLAT434_shelx               
;
PROBLEM: Short Inter HL..HL Contact  F22    ..  F38     .       2.55 Ang. 
RESPONSE: The short contact is an artifact of large thermal vibrations in the
 CF3 group. Hence the distance between F22...F38 is smaller than usual. 
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 936516'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H21 Cl F20 N2 P3 Ru, SO3CF3,0.5(C7H18O2),H2O'
_chemical_formula_sum            'C43.50 H32 Cl F23 N2 O5 P3 Ru S'
_chemical_formula_weight         1361.20

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'
Ru Ru -1.2594 0.8363 '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'

_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                   16.2162(6)
_cell_length_b                   18.2514(7)
_cell_length_c                   20.5416(7)
_cell_angle_alpha                109.4870(10)
_cell_angle_beta                 94.6870(10)
_cell_angle_gamma                113.2980(10)
_cell_volume                     5101.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    569
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      28.0

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87871
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         26.00
_reflns_number_total             19796
_reflns_number_gt                16753
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+12.2962P] where P=(Fo²+2Fc²)/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         19796
_refine_ls_number_parameters     1319
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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
C1 C 0.4202(2) 0.6380(2) 0.25893(17) 0.0206(7) Uani 1 1 d . . .
C2 C 0.4632(2) 0.7151(2) 0.31963(18) 0.0232(7) Uani 1 1 d . . .
C3 C 0.5164(2) 0.7947(2) 0.31867(19) 0.0247(7) Uani 1 1 d . . .
C4 C 0.5262(2) 0.8018(2) 0.2551(2) 0.0249(7) Uani 1 1 d . . .
C5 C 0.4801(2) 0.7279(2) 0.19266(18) 0.0222(7) Uani 1 1 d . . .
C6 C 0.4287(2) 0.6495(2) 0.19578(17) 0.0213(7) Uani 1 1 d . . .
C7 C 0.4164(3) 0.5470(2) 0.34671(18) 0.0256(7) Uani 1 1 d . . .
C8 C 0.3788(3) 0.5337(2) 0.4022(2) 0.0314(8) Uani 1 1 d . . .
C9 C 0.4323(3) 0.5543(3) 0.4673(2) 0.0392(10) Uani 1 1 d . . .
C10 C 0.5259(4) 0.5932(3) 0.4799(2) 0.0415(11) Uani 1 1 d . . .
C11 C 0.5673(3) 0.6059(3) 0.4262(2) 0.0363(9) Uani 1 1 d . . .
C12 C 0.5120(3) 0.5802(2) 0.36020(19) 0.0288(8) Uani 1 1 d . . .
C13 C 0.0678(3) 0.3610(3) 0.1048(2) 0.0351(9) Uani 1 1 d . . .
C14 C 0.0346(3) 0.3008(3) 0.0352(2) 0.0393(10) Uani 1 1 d . . .
C15 C -0.0521(3) 0.2295(3) 0.0093(2) 0.0514(13) Uani 1 1 d . . .
C16 C -0.1087(3) 0.2191(4) 0.0550(3) 0.0684(18) Uani 1 1 d . . .
C17 C -0.0793(3) 0.2775(4) 0.1245(3) 0.0660(17) Uani 1 1 d . . .
C18 C 0.0078(3) 0.3473(4) 0.1491(2) 0.0494(13) Uani 1 1 d . . .
C19 C 0.1765(2) 0.4922(2) 0.06539(19) 0.0278(8) Uani 1 1 d . . .
C20 C 0.2275(2) 0.4944(2) 0.01455(19) 0.0268(8) Uani 1 1 d . . .
C21 C 0.2258(3) 0.5370(3) -0.0290(2) 0.0329(9) Uani 1 1 d . . .
C22 C 0.1708(3) 0.5790(3) -0.0232(2) 0.0392(10) Uani 1 1 d . . .
C23 C 0.1167(3) 0.5762(3) 0.0250(2) 0.0407(10) Uani 1 1 d . . .
C24 C 0.1192(3) 0.5322(3) 0.0671(2) 0.0350(9) Uani 1 1 d . . .
C25 C 0.2488(2) 0.5446(3) 0.28029(18) 0.0278(8) Uani 1 1 d . . .
H25A H 0.2083 0.4983 0.2943 0.033 Uiso 1 1 calc R . .
H25B H 0.2678 0.6018 0.3196 0.033 Uiso 1 1 calc R . .
C26 C 0.1984(2) 0.5396(3) 0.21197(19) 0.0316(9) Uani 1 1 d . . .
H26A H 0.2323 0.5946 0.2061 0.038 Uiso 1 1 calc R . .
H26B H 0.1357 0.5334 0.2159 0.038 Uiso 1 1 calc R . .
C27 C 0.4785(2) 0.4870(2) 0.1255(2) 0.0271(8) Uani 1 1 d . . .
H27 H 0.4958 0.5323 0.1713 0.033 Uiso 1 1 calc R . .
C28 C 0.5440(3) 0.4919(3) 0.0860(2) 0.0337(9) Uani 1 1 d . . .
H28 H 0.6047 0.5388 0.1043 0.040 Uiso 1 1 calc R . .
C29 C 0.5183(3) 0.4261(3) 0.0190(2) 0.0370(9) Uani 1 1 d . . .
H29 H 0.5612 0.4280 -0.0100 0.044 Uiso 1 1 calc R . .
C30 C 0.4305(3) 0.3582(3) -0.0052(2) 0.0331(9) Uani 1 1 d . . .
H30 H 0.4124 0.3125 -0.0509 0.040 Uiso 1 1 calc R . .
C31 C 0.3682(3) 0.3570(2) 0.03789(19) 0.0272(8) Uani 1 1 d . . .
C32 C 0.2766(3) 0.2830(2) 0.0188(2) 0.0330(9) Uani 1 1 d . . .
C33 C 0.2380(4) 0.2140(3) -0.0480(2) 0.0493(12) Uani 1 1 d . . .
H33 H 0.2693 0.2147 -0.0851 0.059 Uiso 1 1 calc R . .
C34 C 0.1550(4) 0.1454(3) -0.0594(3) 0.0630(16) Uani 1 1 d . . .
H34 H 0.1272 0.0983 -0.1048 0.076 Uiso 1 1 calc R . .
C35 C 0.1110(4) 0.1445(3) -0.0042(3) 0.0592(15) Uani 1 1 d . . .
H35 H 0.0540 0.0963 -0.0110 0.071 Uiso 1 1 calc R . .
C36 C 0.1514(3) 0.2150(3) 0.0605(2) 0.0431(11) Uani 1 1 d . . .
H36 H 0.1209 0.2150 0.0981 0.052 Uiso 1 1 calc R . .
C37 C 0.4965(4) 0.3621(4) 0.1936(3) 0.0556(13) Uani 1 1 d . . .
H37A H 0.5230 0.3320 0.2135 0.083 Uiso 1 1 calc R . .
H37B H 0.5355 0.4251 0.2177 0.083 Uiso 1 1 calc R . .
H37C H 0.4936 0.3434 0.1425 0.083 Uiso 1 1 calc R . .
C38 C 0.3253(4) 0.2181(3) 0.1613(3) 0.0588(14) Uani 1 1 d . . .
H38A H 0.3197 0.2017 0.1100 0.088 Uiso 1 1 calc R . .
H38B H 0.2635 0.1943 0.1699 0.088 Uiso 1 1 calc R . .
H38C H 0.3627 0.1948 0.1793 0.088 Uiso 1 1 calc R . .
C39 C 0.3983(5) 0.3486(4) 0.2995(2) 0.0617(16) Uani 1 1 d . . .
H39A H 0.3408 0.3414 0.3146 0.093 Uiso 1 1 calc R . .
H39B H 0.4479 0.4067 0.3295 0.093 Uiso 1 1 calc R . .
H39C H 0.4155 0.3044 0.3041 0.093 Uiso 1 1 calc R . .
C40 C 0.2923(4) 0.8039(4) 0.1732(3) 0.0581(14) Uani 1 1 d . . .
C41 C 0.2821(2) 0.9099(2) 0.48201(17) 0.0186(6) Uani 1 1 d . . .
C42 C 0.2598(2) 0.9791(2) 0.49897(17) 0.0184(6) Uani 1 1 d . . .
C43 C 0.3077(2) 1.0515(2) 0.48585(19) 0.0231(7) Uani 1 1 d . . .
C44 C 0.3815(2) 1.0577(2) 0.4557(2) 0.0271(8) Uani 1 1 d . . .
C45 C 0.4069(2) 0.9917(2) 0.43905(19) 0.0253(7) Uani 1 1 d . . .
C46 C 0.3587(2) 0.9200(2) 0.45320(19) 0.0241(7) Uani 1 1 d . . .
C47 C 0.3094(2) 0.8159(2) 0.55530(18) 0.0199(7) Uani 1 1 d . . .
C48 C 0.3389(2) 0.7518(2) 0.5473(2) 0.0255(7) Uani 1 1 d . . .
C49 C 0.4048(3) 0.7608(2) 0.6003(2) 0.0303(8) Uani 1 1 d . . .
C50 C 0.4435(2) 0.8341(3) 0.6633(2) 0.0315(8) Uani 1 1 d . . .
C51 C 0.4169(2) 0.8988(2) 0.6729(2) 0.0271(8) Uani 1 1 d . . .
C52 C 0.3512(2) 0.8884(2) 0.61852(19) 0.0211(7) Uani 1 1 d . . .
C53 C -0.0852(2) 0.5623(2) 0.37002(19) 0.0222(7) Uani 1 1 d . . .
C54 C -0.1700(2) 0.5651(2) 0.3648(2) 0.0254(7) Uani 1 1 d . . .
C55 C -0.2542(2) 0.4911(2) 0.3398(2) 0.0307(8) Uani 1 1 d . . .
C56 C -0.2547(2) 0.4113(2) 0.3178(2) 0.0309(8) Uani 1 1 d . . .
C57 C -0.1726(3) 0.4054(2) 0.3204(2) 0.0268(8) Uani 1 1 d . . .
C58 C -0.0889(2) 0.4804(2) 0.34823(19) 0.0246(7) Uani 1 1 d . . .
C59 C 0.0048(2) 0.7016(2) 0.33087(18) 0.0202(7) Uani 1 1 d . . .
C60 C 0.0380(2) 0.7877(2) 0.33979(17) 0.0191(7) Uani 1 1 d . . .
C61 C 0.0325(2) 0.8146(2) 0.28517(18) 0.0204(7) Uani 1 1 d . . .
C62 C -0.0072(2) 0.7538(2) 0.21594(18) 0.0237(7) Uani 1 1 d . . .
C63 C -0.0393(2) 0.6673(2) 0.20402(18) 0.0266(8) Uani 1 1 d . . .
C64 C -0.0323(2) 0.6425(2) 0.25940(19) 0.0244(7) Uani 1 1 d . . .
C65 C 0.1174(2) 0.6415(2) 0.38086(18) 0.0217(7) Uani 1 1 d . . .
H65A H 0.1286 0.6079 0.4067 0.026 Uiso 1 1 calc R . .
H65B H 0.1030 0.6070 0.3290 0.026 Uiso 1 1 calc R . .
C66 C 0.2023(2) 0.7298(2) 0.40314(18) 0.0210(7) Uani 1 1 d . . .
H66A H 0.1969 0.7549 0.3680 0.025 Uiso 1 1 calc R . .
H66B H 0.2587 0.7208 0.4025 0.025 Uiso 1 1 calc R . .
C67 C 0.1900(2) 0.8336(2) 0.67900(18) 0.0217(7) Uani 1 1 d . . .
H67 H 0.1986 0.7825 0.6648 0.026 Uiso 1 1 calc R . .
C68 C 0.2341(3) 0.8967(2) 0.7471(2) 0.0286(8) Uani 1 1 d . . .
H68 H 0.2717 0.8888 0.7795 0.034 Uiso 1 1 calc R . .
C69 C 0.2226(3) 0.9716(2) 0.7675(2) 0.0327(9) Uani 1 1 d . . .
H69 H 0.2541 1.0169 0.8134 0.039 Uiso 1 1 calc R . .
C70 C 0.1641(3) 0.9797(2) 0.7197(2) 0.0295(8) Uani 1 1 d . . .
H70 H 0.1545 1.0302 0.7329 0.035 Uiso 1 1 calc R . .
C71 C 0.1203(2) 0.9133(2) 0.65288(18) 0.0211(7) Uani 1 1 d . . .
C72 C 0.0530(2) 0.9126(2) 0.60034(19) 0.0213(7) Uani 1 1 d . . .
C73 C 0.0176(3) 0.9732(2) 0.6170(2) 0.0287(8) Uani 1 1 d . . .
H73 H 0.0406 1.0199 0.6626 0.034 Uiso 1 1 calc R . .
C74 C -0.0509(3) 0.9642(3) 0.5665(2) 0.0320(9) Uani 1 1 d . . .
H74 H -0.0762 1.0044 0.5771 0.038 Uiso 1 1 calc R . .
C75 C -0.0825(3) 0.8964(2) 0.5005(2) 0.0292(8) Uani 1 1 d . . .
H75 H -0.1299 0.8891 0.4651 0.035 Uiso 1 1 calc R . .
C76 C -0.0438(2) 0.8392(2) 0.4869(2) 0.0235(7) Uani 1 1 d . . .
H76 H -0.0655 0.7928 0.4412 0.028 Uiso 1 1 calc R . .
C77 C -0.1142(2) 0.5619(2) 0.5277(2) 0.0273(8) Uani 1 1 d . . .
H77A H -0.0675 0.5405 0.5198 0.041 Uiso 1 1 calc R . .
H77B H -0.1584 0.5399 0.4822 0.041 Uiso 1 1 calc R . .
H77C H -0.1471 0.5415 0.5608 0.041 Uiso 1 1 calc R . .
C78 C -0.1541(2) 0.7070(3) 0.5618(2) 0.0314(8) Uani 1 1 d . . .
H78A H -0.2023 0.6711 0.5789 0.047 Uiso 1 1 calc R . .
H78B H -0.1794 0.6958 0.5126 0.047 Uiso 1 1 calc R . .
H78C H -0.1325 0.7687 0.5921 0.047 Uiso 1 1 calc R . .
C79 C -0.0244(2) 0.7051(2) 0.6592(2) 0.0275(8) Uani 1 1 d . . .
H79A H -0.0782 0.6721 0.6738 0.041 Uiso 1 1 calc R . .
H79B H -0.0024 0.7675 0.6867 0.041 Uiso 1 1 calc R . .
H79C H 0.0251 0.6891 0.6681 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.18859(7) 0.33650(6) 0.22824(5) 0.0401(2) Uani 1 1 d . . .
Cl2 Cl 0.11822(5) 0.64911(5) 0.53992(4) 0.02064(16) Uani 1 1 d . . .
F1 F 0.55358(14) 0.58904(15) 0.30761(11) 0.0317(5) Uani 1 1 d . . .
F2 F 0.65984(18) 0.64272(18) 0.43750(14) 0.0504(7) Uani 1 1 d . . .
F3 F 0.5794(2) 0.61698(19) 0.54380(13) 0.0584(8) Uani 1 1 d . . .
F4 F 0.3919(2) 0.53549(18) 0.51797(13) 0.0544(7) Uani 1 1 d . . .
F5 F 0.28646(17) 0.49762(16) 0.39451(12) 0.0417(6) Uani 1 1 d . . .
F6 F 0.38252(13) 0.58195(12) 0.13226(10) 0.0229(4) Uani 1 1 d . . .
F7 F 0.48484(14) 0.73336(13) 0.12940(11) 0.0269(4) Uani 1 1 d . . .
F8 F 0.57642(15) 0.87827(13) 0.25285(12) 0.0326(5) Uani 1 1 d . . .
F9 F 0.55727(15) 0.86590(13) 0.37940(11) 0.0328(5) Uani 1 1 d . . .
F10 F 0.45290(15) 0.71555(14) 0.38460(10) 0.0291(5) Uani 1 1 d . . .
F11 F 0.03200(17) 0.4023(2) 0.21772(13) 0.0555(8) Uani 1 1 d . . .
F12 F -0.1346(2) 0.2663(3) 0.16902(18) 0.0967(15) Uani 1 1 d . . .
F13 F -0.1924(2) 0.1502(3) 0.03166(19) 0.1029(16) Uani 1 1 d . . .
F14 F -0.07946(19) 0.17213(19) -0.05812(13) 0.0621(9) Uani 1 1 d . . .
F15 F 0.08870(16) 0.30894(15) -0.01092(11) 0.0394(6) Uani 1 1 d . . .
F16 F 0.05986(15) 0.52641(18) 0.10982(12) 0.0440(6) Uani 1 1 d . . .
F17 F 0.06122(17) 0.61526(18) 0.02945(15) 0.0514(7) Uani 1 1 d . . .
F18 F 0.16768(19) 0.61965(19) -0.06592(15) 0.0528(7) Uani 1 1 d . . .
F19 F 0.27593(16) 0.53643(17) -0.07801(13) 0.0407(6) Uani 1 1 d . . .
F20 F 0.28081(14) 0.45253(14) 0.00577(11) 0.0285(5) Uani 1 1 d . . .
F21 F 0.32725(13) 0.95359(12) 0.63023(10) 0.0225(4) Uani 1 1 d . . .
F22 F 0.45348(16) 0.96951(14) 0.73343(12) 0.0367(5) Uani 1 1 d . . .
F23 F 0.50654(17) 0.84135(17) 0.71441(14) 0.0462(6) Uani 1 1 d . . .
F24 F 0.43305(17) 0.69875(17) 0.59087(14) 0.0442(6) Uani 1 1 d . . .
F25 F 0.30559(14) 0.67913(13) 0.48776(12) 0.0311(5) Uani 1 1 d . . .
F26 F 0.19029(13) 0.97760(12) 0.53084(10) 0.0209(4) Uani 1 1 d . . .
F27 F 0.28511(15) 1.11739(14) 0.50472(13) 0.0325(5) Uani 1 1 d . . .
F28 F 0.42966(15) 1.12929(16) 0.44418(14) 0.0402(6) Uani 1 1 d . . .
F29 F 0.47989(14) 0.99811(15) 0.41054(13) 0.0365(5) Uani 1 1 d . . .
F30 F 0.38997(13) 0.85971(13) 0.43960(12) 0.0300(5) Uani 1 1 d . . .
F31 F -0.17186(13) 0.64194(13) 0.38474(12) 0.0300(5) Uani 1 1 d . . .
F32 F -0.33367(14) 0.49741(15) 0.33710(15) 0.0432(6) Uani 1 1 d . . .
F33 F -0.33553(15) 0.33837(14) 0.29276(14) 0.0423(6) Uani 1 1 d . . .
F34 F -0.17429(15) 0.32708(13) 0.29602(12) 0.0338(5) Uani 1 1 d . . .
F35 F -0.01184(14) 0.47000(13) 0.35016(12) 0.0286(5) Uani 1 1 d . . .
F36 F 0.08291(13) 0.85218(11) 0.40538(10) 0.0201(4) Uani 1 1 d . . .
F37 F 0.06714(14) 0.89953(13) 0.29865(10) 0.0256(4) Uani 1 1 d . . .
F38 F -0.01068(16) 0.77863(15) 0.16278(11) 0.0330(5) Uani 1 1 d . . .
F39 F -0.07477(16) 0.60724(14) 0.13689(11) 0.0353(5) Uani 1 1 d . . .
F40 F -0.05986(16) 0.55658(13) 0.24134(11) 0.0338(5) Uani 1 1 d . . .
F41 F 0.3029(2) 0.7370(3) 0.12858(18) 0.0773(10) Uani 1 1 d . . .
F42 F 0.3744(2) 0.8726(2) 0.1977(2) 0.0889(12) Uani 1 1 d . . .
F43 F 0.2357(3) 0.8208(3) 0.1369(2) 0.1045(15) Uani 1 1 d . . .
N1 N 0.3912(2) 0.4218(2) 0.10280(15) 0.0248(6) Uani 1 1 d . . .
N2 N 0.2325(2) 0.2835(2) 0.07208(17) 0.0321(7) Uani 1 1 d . . .
N3 N 0.13509(19) 0.84195(17) 0.63190(15) 0.0188(6) Uani 1 1 d . . .
N4 N 0.02294(18) 0.84607(17) 0.53503(15) 0.0183(6) Uani 1 1 d . . .
O1 O 0.3152(3) 0.7610(3) 0.2766(2) 0.0660(11) Uani 1 1 d . . .
O2 O 0.1601(2) 0.7052(2) 0.2089(3) 0.0693(12) Uani 1 1 d . . .
O3 O 0.2417(2) 0.8553(3) 0.28971(19) 0.0580(9) Uani 1 1 d . . .
P1 P 0.35098(6) 0.52949(6) 0.26083(4) 0.02056(17) Uani 1 1 d . . .
P2 P 0.18759(6) 0.44742(6) 0.13228(5) 0.0259(2) Uani 1 1 d . . .
P3 P 0.38089(9) 0.33588(7) 0.20680(5) 0.0384(3) Uani 1 1 d . . .
P4 P 0.21517(5) 0.80771(5) 0.49288(4) 0.01682(16) Uani 1 1 d . . .
P5 P 0.02143(6) 0.66650(5) 0.40415(4) 0.01745(16) Uani 1 1 d . . .
P6 P -0.05742(6) 0.68029(6) 0.56507(5) 0.02070(17) Uani 1 1 d . . .
S2 S 0.24816(7) 0.77796(8) 0.24397(6) 0.0393(2) Uani 1 1 d . . .
S1 S 0.23786(9) 0.23787(9) -0.21165(8) 0.0261(3) Uiso 0.70 1 d PD . .
O4 O 0.1530(2) 0.1648(2) -0.22278(19) 0.0529(8) Uiso 0.70 1 d PD . .
O5 O 0.2369(3) 0.3243(3) -0.1800(2) 0.0768(11) Uiso 0.70 1 d P . .
O6 O 0.3180(3) 0.2316(3) -0.1850(2) 0.0684(10) Uiso 0.70 1 d PD . .
C80 C 0.2412(4) 0.2164(4) -0.3051(3) 0.0275(11) Uiso 0.70 1 d PD . .
F44 F 0.2397(3) 0.1393(3) -0.3384(2) 0.0402(8) Uiso 0.70 1 d PD . .
F45 F 0.1686(3) 0.2165(3) -0.3393(2) 0.0529(10) Uiso 0.70 1 d PD . .
F46 F 0.3165(3) 0.2732(3) -0.3115(2) 0.0639(11) Uiso 0.70 1 d PD . .
S1P S 0.2450(3) 0.2089(3) -0.2481(3) 0.0613(11) Uiso 0.30 1 d PD . .
O4P O 0.1530(2) 0.1648(2) -0.22278(19) 0.0529(8) Uiso 0.30 1 d PD . .
O5P O 0.2652(9) 0.1857(10) -0.3222(7) 0.054(3) Uiso 0.30 1 d PD . .
O6P O 0.3180(3) 0.2316(3) -0.1850(2) 0.0684(10) Uiso 0.30 1 d PD . .
C80P C 0.2522(13) 0.3181(12) -0.2209(12) 0.060(5) Uiso 0.30 1 d PD . .
F44P F 0.2369(3) 0.3243(3) -0.1800(2) 0.0768(11) Uiso 0.30 1 d P . .
F45P F 0.1962(10) 0.3143(10) -0.2758(8) 0.114(4) Uiso 0.30 1 d PD . .
F46P F 0.3432(11) 0.3663(11) -0.2188(9) 0.128(5) Uiso 0.30 1 d PD . .
Ru1 Ru 0.296984(19) 0.399063(18) 0.164789(14) 0.02286(6) Uani 1 1 d . . .
Ru2 Ru 0.071315(16) 0.754350(15) 0.524689(13) 0.01517(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.390(5) . ?
C1 C6 1.390(5) . ?
C1 P1 1.867(4) . ?
C2 F10 1.356(4) . ?
C2 C3 1.374(5) . ?
C3 F9 1.337(4) . ?
C3 C4 1.370(5) . ?
C4 F8 1.328(4) . ?
C4 C5 1.384(5) . ?
C5 F7 1.342(4) . ?
C5 C6 1.369(5) . ?
C6 F6 1.349(4) . ?
C7 C8 1.382(5) . ?
C7 C12 1.386(5) . ?
C7 P1 1.841(4) . ?
C8 F5 1.346(5) . ?
C8 C9 1.379(6) . ?
C9 F4 1.343(5) . ?
C9 C10 1.355(7) . ?
C10 F3 1.341(5) . ?
C10 C11 1.374(6) . ?
C11 F2 1.341(5) . ?
C11 C12 1.381(5) . ?
C12 F1 1.341(4) . ?
C13 C14 1.378(6) . ?
C13 C18 1.393(6) . ?
C13 P2 1.840(4) . ?
C14 F15 1.346(4) . ?
C14 C15 1.387(6) . ?
C15 F14 1.332(5) . ?
C15 C16 1.373(7) . ?
C16 F13 1.339(5) . ?
C16 C17 1.367(8) . ?
C17 F12 1.340(5) . ?
C17 C18 1.380(7) . ?
C18 F11 1.343(5) . ?
C19 C20 1.385(5) . ?
C19 C24 1.386(6) . ?
C19 P2 1.848(4) . ?
C20 F20 1.350(4) . ?
C20 C21 1.371(6) . ?
C21 F19 1.345(5) . ?
C21 C22 1.378(6) . ?
C22 F18 1.334(5) . ?
C22 C23 1.376(6) . ?
C23 F17 1.342(5) . ?
C23 C24 1.370(6) . ?
C24 F16 1.352(5) . ?
C25 C26 1.522(5) . ?
C25 P1 1.838(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 P2 1.850(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N1 1.351(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 N1 1.354(5) . ?
C31 C32 1.466(6) . ?
C32 N2 1.356(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.362(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C36 N2 1.341(5) . ?
C36 H36 0.9500 . ?
C37 P3 1.810(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 P3 1.815(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 P3 1.823(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 F42 1.322(6) . ?
C40 F43 1.327(6) . ?
C40 F41 1.345(7) . ?
C40 S2 1.793(5) . ?
C41 C42 1.391(5) . ?
C41 C46 1.393(5) . ?
C41 P4 1.850(3) . ?
C42 F26 1.345(4) . ?
C42 C43 1.372(5) . ?
C43 F27 1.338(4) . ?
C43 C44 1.375(5) . ?
C44 F28 1.342(4) . ?
C44 C45 1.370(5) . ?
C45 F29 1.344(4) . ?
C45 C46 1.375(5) . ?
C46 F30 1.343(4) . ?
C47 C52 1.378(5) . ?
C47 C48 1.397(5) . ?
C47 P4 1.836(3) . ?
C48 F25 1.337(4) . ?
C48 C49 1.382(5) . ?
C49 F24 1.344(4) . ?
C49 C50 1.380(6) . ?
C50 F23 1.338(4) . ?
C50 C51 1.371(5) . ?
C51 F22 1.330(4) . ?
C51 C52 1.387(5) . ?
C52 F21 1.346(4) . ?
C53 C58 1.383(5) . ?
C53 C54 1.394(5) . ?
C53 P5 1.847(3) . ?
C54 F31 1.337(4) . ?
C54 C55 1.384(5) . ?
C55 F32 1.337(4) . ?
C55 C56 1.370(5) . ?
C56 F33 1.344(4) . ?
C56 C57 1.377(5) . ?
C57 F34 1.335(4) . ?
C57 C58 1.387(5) . ?
C58 F35 1.336(4) . ?
C59 C60 1.384(5) . ?
C59 C64 1.403(5) . ?
C59 P5 1.861(4) . ?
C60 F36 1.354(4) . ?
C60 C61 1.376(5) . ?
C61 F37 1.340(4) . ?
C61 C62 1.378(5) . ?
C62 F38 1.319(4) . ?
C62 C63 1.377(5) . ?
C63 F39 1.341(4) . ?
C63 C64 1.369(5) . ?
C64 F40 1.351(4) . ?
C65 C66 1.534(4) . ?
C65 P5 1.843(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 P4 1.849(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 N3 1.348(4) . ?
C67 C68 1.381(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.380(5) . ?
C70 H70 0.9500 . ?
C71 N3 1.353(4) . ?
C71 C72 1.464(5) . ?
C72 N4 1.360(4) . ?
C72 C73 1.396(5) . ?
C73 C74 1.376(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.377(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(5) . ?
C75 H75 0.9500 . ?
C76 N4 1.342(5) . ?
C76 H76 0.9500 . ?
C77 P6 1.820(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 P6 1.819(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 P6 1.813(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Cl1 Ru1 2.4233(9) . ?
Cl2 Ru2 2.4255(7) . ?
N1 Ru1 2.073(3) . ?
N2 Ru1 2.102(3) . ?
N3 Ru2 2.109(3) . ?
N4 Ru2 2.072(3) . ?
O1 S2 1.419(3) . ?
O2 S2 1.419(4) . ?
O3 S2 1.461(4) . ?
P1 Ru1 2.2938(8) . ?
P2 Ru1 2.4103(10) . ?
P3 Ru1 2.3747(11) . ?
P4 Ru2 2.3862(8) . ?
P5 Ru2 2.3139(8) . ?
P6 Ru2 2.3817(8) . ?
S1 S1P 0.807(5) . ?
S1 O4 1.420(4) . ?
S1 O6 1.431(4) . ?
S1 C80P 1.468(19) . ?
S1 O5 1.500(4) . ?
S1 C80 1.836(6) . ?
O4 S1P 1.612(6) . ?
O5 C80P 0.88(2) . ?
O5 S1P 2.167(7) . ?
O6 S1P 1.501(6) . ?
C80 O5P 0.808(13) . ?
C80 S1P 1.224(7) . ?
C80 F46 1.304(7) . ?
C80 F45 1.322(7) . ?
C80 F44 1.333(7) . ?
C80 C80P 2.00(2) . ?
F44 O5P 0.716(13) . ?
F44 S1P 1.838(7) . ?
F45 F45P 1.675(16) . ?
F46 O5P 1.405(15) . ?
F46 S1P 2.148(7) . ?
S1P O5P 1.539(13) . ?
S1P C80P 1.83(2) . ?
C80P F45P 1.36(2) . ?
C80P F46P 1.38(2) . ?

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
C2 C1 C6 113.8(3) . . ?
C2 C1 P1 123.5(3) . . ?
C6 C1 P1 122.6(2) . . ?
F10 C2 C3 115.6(3) . . ?
F10 C2 C1 120.7(3) . . ?
C3 C2 C1 123.6(3) . . ?
F9 C3 C4 119.6(3) . . ?
F9 C3 C2 120.4(3) . . ?
C4 C3 C2 120.1(3) . . ?
F8 C4 C3 121.1(3) . . ?
F8 C4 C5 120.2(3) . . ?
C3 C4 C5 118.6(3) . . ?
F7 C5 C6 120.2(3) . . ?
F7 C5 C4 120.1(3) . . ?
C6 C5 C4 119.6(3) . . ?
F6 C6 C5 115.4(3) . . ?
F6 C6 C1 120.5(3) . . ?
C5 C6 C1 124.0(3) . . ?
C8 C7 C12 115.4(3) . . ?
C8 C7 P1 125.4(3) . . ?
C12 C7 P1 119.2(3) . . ?
F5 C8 C9 116.2(4) . . ?
F5 C8 C7 121.1(3) . . ?
C9 C8 C7 122.7(4) . . ?
F4 C9 C10 120.1(4) . . ?
F4 C9 C8 120.2(4) . . ?
C10 C9 C8 119.8(4) . . ?
F3 C10 C9 120.8(4) . . ?
F3 C10 C11 119.1(4) . . ?
C9 C10 C11 120.1(4) . . ?
F2 C11 C10 120.8(4) . . ?
F2 C11 C12 120.4(4) . . ?
C10 C11 C12 118.9(4) . . ?
F1 C12 C11 117.9(4) . . ?
F1 C12 C7 119.3(3) . . ?
C11 C12 C7 122.9(4) . . ?
C14 C13 C18 115.9(4) . . ?
C14 C13 P2 118.1(3) . . ?
C18 C13 P2 125.9(3) . . ?
F15 C14 C13 119.6(3) . . ?
F15 C14 C15 116.9(4) . . ?
C13 C14 C15 123.5(4) . . ?
F14 C15 C16 120.9(4) . . ?
F14 C15 C14 120.8(4) . . ?
C16 C15 C14 118.3(4) . . ?
F13 C16 C17 120.1(5) . . ?
F13 C16 C15 119.5(5) . . ?
C17 C16 C15 120.4(4) . . ?
F12 C17 C16 120.0(4) . . ?
F12 C17 C18 119.9(5) . . ?
C16 C17 C18 120.1(4) . . ?
F11 C18 C17 116.9(4) . . ?
F11 C18 C13 121.3(4) . . ?
C17 C18 C13 121.8(4) . . ?
C20 C19 C24 115.5(4) . . ?
C20 C19 P2 124.1(3) . . ?
C24 C19 P2 120.2(3) . . ?
F20 C20 C21 117.3(3) . . ?
F20 C20 C19 119.9(3) . . ?
C21 C20 C19 122.8(4) . . ?
F19 C21 C20 120.5(4) . . ?
F19 C21 C22 120.0(4) . . ?
C20 C21 C22 119.5(4) . . ?
F18 C22 C23 120.3(4) . . ?
F18 C22 C21 120.0(4) . . ?
C23 C22 C21 119.7(4) . . ?
F17 C23 C24 121.0(4) . . ?
F17 C23 C22 119.7(4) . . ?
C24 C23 C22 119.3(4) . . ?
F16 C24 C23 116.6(4) . . ?
F16 C24 C19 120.3(4) . . ?
C23 C24 C19 123.1(4) . . ?
C26 C25 P1 106.1(2) . . ?
C26 C25 H25A 110.5 . . ?
P1 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
P1 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 P2 112.5(3) . . ?
C25 C26 H26A 109.1 . . ?
P2 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
P2 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
N1 C27 C28 123.9(4) . . ?
N1 C27 H27 118.0 . . ?
C28 C27 H27 118.0 . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N1 C31 C30 121.8(4) . . ?
N1 C31 C32 115.4(3) . . ?
C30 C31 C32 122.6(3) . . ?
N2 C32 C33 121.3(4) . . ?
N2 C32 C31 115.3(3) . . ?
C33 C32 C31 123.4(4) . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
N2 C36 C35 122.0(4) . . ?
N2 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
P3 C37 H37A 109.5 . . ?
P3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P3 C38 H38A 109.5 . . ?
P3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P3 C39 H39A 109.5 . . ?
P3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F42 C40 F43 107.9(5) . . ?
F42 C40 F41 107.1(5) . . ?
F43 C40 F41 109.1(5) . . ?
F42 C40 S2 111.5(4) . . ?
F43 C40 S2 111.2(4) . . ?
F41 C40 S2 109.8(4) . . ?
C42 C41 C46 115.8(3) . . ?
C42 C41 P4 124.3(2) . . ?
C46 C41 P4 120.0(3) . . ?
F26 C42 C43 117.3(3) . . ?
F26 C42 C41 120.1(3) . . ?
C43 C42 C41 122.5(3) . . ?
F27 C43 C42 120.4(3) . . ?
F27 C43 C44 119.9(3) . . ?
C42 C43 C44 119.6(3) . . ?
F28 C44 C45 120.3(3) . . ?
F28 C44 C43 119.8(3) . . ?
C45 C44 C43 119.9(3) . . ?
F29 C45 C44 120.1(3) . . ?
F29 C45 C46 120.2(3) . . ?
C44 C45 C46 119.7(3) . . ?
F30 C46 C45 117.1(3) . . ?
F30 C46 C41 120.5(3) . . ?
C45 C46 C41 122.4(3) . . ?
C52 C47 C48 115.8(3) . . ?
C52 C47 P4 118.2(3) . . ?
C48 C47 P4 125.9(3) . . ?
F25 C48 C49 116.6(3) . . ?
F25 C48 C47 121.8(3) . . ?
C49 C48 C47 121.5(3) . . ?
F24 C49 C50 119.1(3) . . ?
F24 C49 C48 120.3(3) . . ?
C50 C49 C48 120.5(3) . . ?
F23 C50 C51 120.6(4) . . ?
F23 C50 C49 119.7(3) . . ?
C51 C50 C49 119.7(3) . . ?
F22 C51 C50 120.2(3) . . ?
F22 C51 C52 121.2(3) . . ?
C50 C51 C52 118.7(3) . . ?
F21 C52 C47 119.5(3) . . ?
F21 C52 C51 116.6(3) . . ?
C47 C52 C51 123.8(3) . . ?
C58 C53 C54 116.3(3) . . ?
C58 C53 P5 125.8(3) . . ?
C54 C53 P5 117.9(3) . . ?
F31 C54 C55 117.4(3) . . ?
F31 C54 C53 119.6(3) . . ?
C55 C54 C53 122.9(3) . . ?
F32 C55 C56 120.5(3) . . ?
F32 C55 C54 120.6(3) . . ?
C56 C55 C54 118.9(3) . . ?
F33 C56 C55 120.1(3) . . ?
F33 C56 C57 119.7(3) . . ?
C55 C56 C57 120.2(3) . . ?
F34 C57 C56 119.5(3) . . ?
F34 C57 C58 120.5(3) . . ?
C56 C57 C58 120.0(3) . . ?
F35 C58 C53 121.4(3) . . ?
F35 C58 C57 116.9(3) . . ?
C53 C58 C57 121.7(3) . . ?
C60 C59 C64 113.6(3) . . ?
C60 C59 P5 123.9(3) . . ?
C64 C59 P5 122.0(3) . . ?
F36 C60 C61 115.5(3) . . ?
F36 C60 C59 120.0(3) . . ?
C61 C60 C59 124.4(3) . . ?
F37 C61 C60 120.4(3) . . ?
F37 C61 C62 119.7(3) . . ?
C60 C61 C62 119.9(3) . . ?
F38 C62 C63 121.4(3) . . ?
F38 C62 C61 120.6(3) . . ?
C63 C62 C61 118.0(3) . . ?
F39 C63 C64 120.0(3) . . ?
F39 C63 C62 119.1(3) . . ?
C64 C63 C62 120.9(3) . . ?
F40 C64 C63 116.0(3) . . ?
F40 C64 C59 120.7(3) . . ?
C63 C64 C59 123.2(3) . . ?
C66 C65 P5 105.8(2) . . ?
C66 C65 H65A 110.6 . . ?
P5 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
P5 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C65 C66 P4 112.6(2) . . ?
C65 C66 H66A 109.1 . . ?
P4 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
P4 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
N3 C67 C68 122.3(3) . . ?
N3 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C69 118.9(4) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C68 C69 C70 119.1(3) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 119.2(3) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
N3 C71 C70 121.6(3) . . ?
N3 C71 C72 114.7(3) . . ?
C70 C71 C72 123.7(3) . . ?
N4 C72 C73 121.8(3) . . ?
N4 C72 C71 115.7(3) . . ?
C73 C72 C71 122.4(3) . . ?
C74 C73 C72 119.1(3) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C73 C74 C75 119.5(3) . . ?
C73 C74 H74 120.3 . . ?
C75 C74 H74 120.3 . . ?
C74 C75 C76 118.7(4) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
N4 C76 C75 123.2(3) . . ?
N4 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
P6 C77 H77A 109.5 . . ?
P6 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
P6 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
P6 C78 H78A 109.5 . . ?
P6 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
P6 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
P6 C79 H79A 109.5 . . ?
P6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
P6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C27 N1 C31 117.3(3) . . ?
C27 N1 Ru1 125.9(2) . . ?
C31 N1 Ru1 115.8(2) . . ?
C36 N2 C32 119.0(3) . . ?
C36 N2 Ru1 126.2(3) . . ?
C32 N2 Ru1 114.7(2) . . ?
C67 N3 C71 118.8(3) . . ?
C67 N3 Ru2 125.8(2) . . ?
C71 N3 Ru2 115.4(2) . . ?
C76 N4 C72 117.7(3) . . ?
C76 N4 Ru2 125.8(2) . . ?
C72 N4 Ru2 115.9(2) . . ?
C25 P1 C7 104.92(17) . . ?
C25 P1 C1 97.66(17) . . ?
C7 P1 C1 99.00(16) . . ?
C25 P1 Ru1 106.50(12) . . ?
C7 P1 Ru1 120.65(12) . . ?
C1 P1 Ru1 124.53(11) . . ?
C13 P2 C19 97.50(17) . . ?
C13 P2 C26 108.32(18) . . ?
C19 P2 C26 97.96(18) . . ?
C13 P2 Ru1 111.58(15) . . ?
C19 P2 Ru1 131.85(12) . . ?
C26 P2 Ru1 107.50(12) . . ?
C37 P3 C38 100.9(3) . . ?
C37 P3 C39 101.7(3) . . ?
C38 P3 C39 100.6(3) . . ?
C37 P3 Ru1 118.01(17) . . ?
C38 P3 Ru1 112.04(19) . . ?
C39 P3 Ru1 120.51(18) . . ?
C47 P4 C66 108.36(15) . . ?
C47 P4 C41 96.99(15) . . ?
C66 P4 C41 98.46(15) . . ?
C47 P4 Ru2 111.38(11) . . ?
C66 P4 Ru2 107.88(11) . . ?
C41 P4 Ru2 131.68(11) . . ?
C65 P5 C53 107.35(15) . . ?
C65 P5 C59 96.38(16) . . ?
C53 P5 C59 98.30(15) . . ?
C65 P5 Ru2 105.63(11) . . ?
C53 P5 Ru2 120.02(12) . . ?
C59 P5 Ru2 125.86(11) . . ?
C79 P6 C78 100.93(18) . . ?
C79 P6 C77 101.29(18) . . ?
C78 P6 C77 103.11(18) . . ?
C79 P6 Ru2 111.40(12) . . ?
C78 P6 Ru2 118.23(13) . . ?
C77 P6 Ru2 119.15(13) . . ?
O1 S2 O2 115.4(3) . . ?
O1 S2 O3 113.9(2) . . ?
O2 S2 O3 112.7(2) . . ?
O1 S2 C40 104.2(2) . . ?
O2 S2 C40 104.0(3) . . ?
O3 S2 C40 105.1(3) . . ?
S1P S1 O4 88.2(4) . . ?
S1P S1 O6 78.9(4) . . ?
O4 S1 O6 113.7(2) . . ?
S1P S1 C80P 103.5(10) . . ?
O4 S1 C80P 128.5(7) . . ?
O6 S1 C80P 117.7(7) . . ?
S1P S1 O5 137.8(4) . . ?
O4 S1 O5 114.9(2) . . ?
O6 S1 O5 117.5(2) . . ?
C80P S1 O5 34.4(8) . . ?
S1P S1 C80 31.6(4) . . ?
O4 S1 C80 98.7(2) . . ?
O6 S1 C80 101.7(3) . . ?
C80P S1 C80 73.7(9) . . ?
O5 S1 C80 107.2(3) . . ?
S1 O4 S1P 30.04(19) . . ?
C80P O5 S1 70.8(13) . . ?
C80P O5 S1P 56.4(13) . . ?
S1 O5 S1P 14.48(15) . . ?
S1 O6 S1P 31.9(2) . . ?
O5P C80 S1P 96.3(10) . . ?
O5P C80 F46 79.7(11) . . ?
S1P C80 F46 116.3(5) . . ?
O5P C80 F45 125.2(11) . . ?
S1P C80 F45 122.9(5) . . ?
F46 C80 F45 108.9(5) . . ?
O5P C80 F44 27.1(10) . . ?
S1P C80 F44 91.8(5) . . ?
F46 C80 F44 105.6(5) . . ?
F45 C80 F44 108.0(4) . . ?
O5P C80 S1 115.8(10) . . ?
S1P C80 S1 20.2(3) . . ?
F46 C80 S1 112.5(4) . . ?
F45 C80 S1 110.1(4) . . ?
F44 C80 S1 111.5(4) . . ?
O5P C80 C80P 145.4(12) . . ?
S1P C80 C80P 64.0(7) . . ?
F46 C80 C80P 84.3(7) . . ?
F45 C80 C80P 88.9(6) . . ?
F44 C80 C80P 155.7(7) . . ?
S1 C80 C80P 44.7(6) . . ?
O5P F44 C80 31.0(11) . . ?
O5P F44 S1P 54.6(11) . . ?
C80 F44 S1P 41.7(3) . . ?
C80 F45 F45P 89.0(6) . . ?
C80 F46 O5P 34.5(5) . . ?
C80 F46 S1P 30.7(3) . . ?
O5P F46 S1P 45.7(5) . . ?
S1 S1P C80 128.2(6) . . ?
S1 S1P O6 69.3(4) . . ?
C80 S1P O6 138.0(5) . . ?
S1 S1P O5P 157.6(8) . . ?
C80 S1P O5P 31.5(5) . . ?
O6 S1P O5P 118.7(6) . . ?
S1 S1P O4 61.7(4) . . ?
C80 S1P O4 121.9(5) . . ?
O6 S1P O4 100.1(4) . . ?
O5P S1P O4 130.8(6) . . ?
S1 S1P C80P 51.1(8) . . ?
C80 S1P C80P 79.1(8) . . ?
O6 S1P C80P 95.6(7) . . ?
O5P S1P C80P 106.5(9) . . ?
O4 S1P C80P 97.9(7) . . ?
S1 S1P F44 169.3(5) . . ?
C80 S1P F44 46.5(3) . . ?
O6 S1P F44 121.2(4) . . ?
O5P S1P F44 22.3(5) . . ?
O4 S1P F44 111.6(3) . . ?
C80P S1P F44 125.5(8) . . ?
S1 S1P F46 118.3(5) . . ?
C80 S1P F46 33.0(3) . . ?
O6 S1P F46 106.1(3) . . ?
O5P S1P F46 40.8(6) . . ?
O4 S1P F46 151.7(3) . . ?
C80P S1P F46 69.3(7) . . ?
F44 S1P F46 63.0(2) . . ?
S1 S1P O5 27.7(3) . . ?
C80 S1P O5 101.4(4) . . ?
O6 S1P O5 84.1(3) . . ?
O5P S1P O5 130.0(6) . . ?
O4 S1P O5 79.8(3) . . ?
C80P S1P O5 23.5(7) . . ?
F44 S1P O5 147.7(3) . . ?
F46 S1P O5 92.2(3) . . ?
F44 O5P C80 121.9(19) . . ?
F44 O5P F46 162.9(16) . . ?
C80 O5P F46 65.9(11) . . ?
F44 O5P S1P 103.1(13) . . ?
C80 O5P S1P 52.2(8) . . ?
F46 O5P S1P 93.6(9) . . ?
O5 C80P F45P 120(2) . . ?
O5 C80P F46P 118(2) . . ?
F45P C80P F46P 109.5(18) . . ?
O5 C80P S1 74.8(14) . . ?
F45P C80P S1 119.8(15) . . ?
F46P C80P S1 111.6(14) . . ?
O5 C80P S1P 100.1(16) . . ?
F45P C80P S1P 105.5(14) . . ?
F46P C80P S1P 101.1(13) . . ?
S1 C80P S1P 25.3(4) . . ?
O5 C80P C80 134.4(17) . . ?
F45P C80P C80 75.3(12) . . ?
F46P C80P C80 91.7(13) . . ?
S1 C80P C80 61.6(7) . . ?
S1P C80P C80 36.9(4) . . ?
C80P F45P F45 102.9(13) . . ?
N1 Ru1 N2 78.16(12) . . ?
N1 Ru1 P1 104.44(9) . . ?
N2 Ru1 P1 171.87(10) . . ?
N1 Ru1 P3 85.33(9) . . ?
N2 Ru1 P3 87.90(10) . . ?
P1 Ru1 P3 99.94(3) . . ?
N1 Ru1 P2 105.93(9) . . ?
N2 Ru1 P2 91.02(10) . . ?
P1 Ru1 P2 80.86(3) . . ?
P3 Ru1 P2 168.22(4) . . ?
N1 Ru1 Cl1 164.97(9) . . ?
N2 Ru1 Cl1 91.62(9) . . ?
P1 Ru1 Cl1 87.20(3) . . ?
P3 Ru1 Cl1 83.29(4) . . ?
P2 Ru1 Cl1 85.02(4) . . ?
N4 Ru2 N3 77.78(11) . . ?
N4 Ru2 P5 104.32(8) . . ?
N3 Ru2 P5 172.06(7) . . ?
N4 Ru2 P6 87.26(8) . . ?
N3 Ru2 P6 87.31(7) . . ?
P5 Ru2 P6 100.40(3) . . ?
N4 Ru2 P4 106.05(7) . . ?
N3 Ru2 P4 90.85(7) . . ?
P5 Ru2 P4 81.21(3) . . ?
P6 Ru2 P4 165.86(3) . . ?
N4 Ru2 Cl2 166.06(8) . . ?
N3 Ru2 Cl2 92.35(8) . . ?
P5 Ru2 Cl2 86.81(3) . . ?
P6 Ru2 Cl2 82.41(3) . . ?
P4 Ru2 Cl2 83.66(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F10 173.1(3) . . . . ?
P1 C1 C2 F10 -3.2(4) . . . . ?
C6 C1 C2 C3 -5.6(5) . . . . ?
P1 C1 C2 C3 178.0(3) . . . . ?
F10 C2 C3 F9 2.6(5) . . . . ?
C1 C2 C3 F9 -178.6(3) . . . . ?
F10 C2 C3 C4 -176.0(3) . . . . ?
C1 C2 C3 C4 2.9(5) . . . . ?
F9 C3 C4 F8 0.7(5) . . . . ?
C2 C3 C4 F8 179.2(3) . . . . ?
F9 C3 C4 C5 -177.2(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
F8 C4 C5 F7 -0.9(5) . . . . ?
C3 C4 C5 F7 177.0(3) . . . . ?
F8 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
F7 C5 C6 F6 -2.4(4) . . . . ?
C4 C5 C6 F6 176.9(3) . . . . ?
F7 C5 C6 C1 179.8(3) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C2 C1 C6 F6 -173.0(3) . . . . ?
P1 C1 C6 F6 3.4(4) . . . . ?
C2 C1 C6 C5 4.7(5) . . . . ?
P1 C1 C6 C5 -178.9(3) . . . . ?
C12 C7 C8 F5 -176.6(3) . . . . ?
P1 C7 C8 F5 6.6(5) . . . . ?
C12 C7 C8 C9 1.9(6) . . . . ?
P1 C7 C8 C9 -174.9(3) . . . . ?
F5 C8 C9 F4 2.3(6) . . . . ?
C7 C8 C9 F4 -176.3(3) . . . . ?
F5 C8 C9 C10 -178.0(4) . . . . ?
C7 C8 C9 C10 3.4(6) . . . . ?
F4 C9 C10 F3 -3.0(6) . . . . ?
C8 C9 C10 F3 177.2(4) . . . . ?
F4 C9 C10 C11 174.6(4) . . . . ?
C8 C9 C10 C11 -5.1(6) . . . . ?
F3 C10 C11 F2 -1.0(6) . . . . ?
C9 C10 C11 F2 -178.7(4) . . . . ?
F3 C10 C11 C12 179.1(4) . . . . ?
C9 C10 C11 C12 1.4(6) . . . . ?
F2 C11 C12 F1 3.5(6) . . . . ?
C10 C11 C12 F1 -176.6(3) . . . . ?
F2 C11 C12 C7 -175.7(4) . . . . ?
C10 C11 C12 C7 4.2(6) . . . . ?
C8 C7 C12 F1 175.1(3) . . . . ?
P1 C7 C12 F1 -7.8(5) . . . . ?
C8 C7 C12 C11 -5.8(6) . . . . ?
P1 C7 C12 C11 171.3(3) . . . . ?
C18 C13 C14 F15 -179.4(4) . . . . ?
P2 C13 C14 F15 -2.8(6) . . . . ?
C18 C13 C14 C15 -1.0(8) . . . . ?
P2 C13 C14 C15 175.6(4) . . . . ?
F15 C14 C15 F14 0.2(8) . . . . ?
C13 C14 C15 F14 -178.2(5) . . . . ?
F15 C14 C15 C16 179.7(5) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
F14 C15 C16 F13 0.2(10) . . . . ?
C14 C15 C16 F13 -179.2(6) . . . . ?
F14 C15 C16 C17 178.8(6) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
F13 C16 C17 F12 -0.7(11) . . . . ?
C15 C16 C17 F12 -179.3(6) . . . . ?
F13 C16 C17 C18 178.5(6) . . . . ?
C15 C16 C17 C18 -0.1(11) . . . . ?
F12 C17 C18 F11 -1.1(9) . . . . ?
C16 C17 C18 F11 179.7(6) . . . . ?
F12 C17 C18 C13 179.5(6) . . . . ?
C16 C17 C18 C13 0.3(10) . . . . ?
C14 C13 C18 F11 -179.1(5) . . . . ?
P2 C13 C18 F11 4.6(8) . . . . ?
C14 C13 C18 C17 0.2(8) . . . . ?
P2 C13 C18 C17 -176.1(5) . . . . ?
C24 C19 C20 F20 -175.8(3) . . . . ?
P2 C19 C20 F20 8.6(5) . . . . ?
C24 C19 C20 C21 3.4(5) . . . . ?
P2 C19 C20 C21 -172.2(3) . . . . ?
F20 C20 C21 F19 -0.2(5) . . . . ?
C19 C20 C21 F19 -179.4(3) . . . . ?
F20 C20 C21 C22 178.5(3) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
F19 C21 C22 F18 -0.4(6) . . . . ?
C20 C21 C22 F18 -179.1(3) . . . . ?
F19 C21 C22 C23 177.3(3) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
F18 C22 C23 F17 -0.6(6) . . . . ?
C21 C22 C23 F17 -178.3(3) . . . . ?
F18 C22 C23 C24 178.3(4) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
F17 C23 C24 F16 3.4(5) . . . . ?
C22 C23 C24 F16 -175.5(3) . . . . ?
F17 C23 C24 C19 -178.7(3) . . . . ?
C22 C23 C24 C19 2.3(6) . . . . ?
C20 C19 C24 F16 173.5(3) . . . . ?
P2 C19 C24 F16 -10.7(5) . . . . ?
C20 C19 C24 C23 -4.2(5) . . . . ?
P2 C19 C24 C23 171.5(3) . . . . ?
P1 C25 C26 P2 45.6(3) . . . . ?
N1 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 -1.3(6) . . . . ?
C28 C29 C30 C31 0.6(6) . . . . ?
C29 C30 C31 N1 1.1(6) . . . . ?
C29 C30 C31 C32 -174.0(4) . . . . ?
N1 C31 C32 N2 -8.7(5) . . . . ?
C30 C31 C32 N2 166.7(4) . . . . ?
N1 C31 C32 C33 174.4(4) . . . . ?
C30 C31 C32 C33 -10.2(7) . . . . ?
N2 C32 C33 C34 -0.9(8) . . . . ?
C31 C32 C33 C34 175.9(5) . . . . ?
C32 C33 C34 C35 -1.1(9) . . . . ?
C33 C34 C35 C36 2.0(10) . . . . ?
C34 C35 C36 N2 -1.0(9) . . . . ?
C46 C41 C42 F26 -176.2(3) . . . . ?
P4 C41 C42 F26 5.8(4) . . . . ?
C46 C41 C42 C43 2.4(5) . . . . ?
P4 C41 C42 C43 -175.7(3) . . . . ?
F26 C42 C43 F27 0.3(5) . . . . ?
C41 C42 C43 F27 -178.3(3) . . . . ?
F26 C42 C43 C44 177.7(3) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
F27 C43 C44 F28 -1.1(5) . . . . ?
C42 C43 C44 F28 -178.6(3) . . . . ?
F27 C43 C44 C45 177.3(3) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
F28 C44 C45 F29 -0.6(5) . . . . ?
C43 C44 C45 F29 -179.0(3) . . . . ?
F28 C44 C45 C46 177.9(3) . . . . ?
C43 C44 C45 C46 -0.4(5) . . . . ?
F29 C45 C46 F30 2.2(5) . . . . ?
C44 C45 C46 F30 -176.3(3) . . . . ?
F29 C45 C46 C41 -179.3(3) . . . . ?
C44 C45 C46 C41 2.2(5) . . . . ?
C42 C41 C46 F30 175.4(3) . . . . ?
P4 C41 C46 F30 -6.5(4) . . . . ?
C42 C41 C46 C45 -3.0(5) . . . . ?
P4 C41 C46 C45 175.1(3) . . . . ?
C52 C47 C48 F25 -178.3(3) . . . . ?
P4 C47 C48 F25 6.7(5) . . . . ?
C52 C47 C48 C49 1.0(5) . . . . ?
P4 C47 C48 C49 -174.0(3) . . . . ?
F25 C48 C49 F24 0.3(5) . . . . ?
C47 C48 C49 F24 -179.1(3) . . . . ?
F25 C48 C49 C50 179.5(3) . . . . ?
C47 C48 C49 C50 0.1(6) . . . . ?
F24 C49 C50 F23 -1.6(6) . . . . ?
C48 C49 C50 F23 179.3(3) . . . . ?
F24 C49 C50 C51 178.5(3) . . . . ?
C48 C49 C50 C51 -0.7(6) . . . . ?
F23 C50 C51 F22 -0.2(6) . . . . ?
C49 C50 C51 F22 179.8(3) . . . . ?
F23 C50 C51 C52 -179.9(3) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C48 C47 C52 F21 179.4(3) . . . . ?
P4 C47 C52 F21 -5.2(4) . . . . ?
C48 C47 C52 C51 -1.7(5) . . . . ?
P4 C47 C52 C51 173.8(3) . . . . ?
F22 C51 C52 F21 0.4(5) . . . . ?
C50 C51 C52 F21 -179.9(3) . . . . ?
F22 C51 C52 C47 -178.6(3) . . . . ?
C50 C51 C52 C47 1.1(5) . . . . ?
C58 C53 C54 F31 -179.8(3) . . . . ?
P5 C53 C54 F31 -0.4(5) . . . . ?
C58 C53 C54 C55 0.3(6) . . . . ?
P5 C53 C54 C55 179.8(3) . . . . ?
F31 C54 C55 F32 -1.1(6) . . . . ?
C53 C54 C55 F32 178.8(4) . . . . ?
F31 C54 C55 C56 178.8(4) . . . . ?
C53 C54 C55 C56 -1.4(6) . . . . ?
F32 C55 C56 F33 0.4(6) . . . . ?
C54 C55 C56 F33 -179.5(4) . . . . ?
F32 C55 C56 C57 179.7(4) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
F33 C56 C57 F34 2.1(6) . . . . ?
C55 C56 C57 F34 -177.2(4) . . . . ?
F33 C56 C57 C58 -178.0(3) . . . . ?
C55 C56 C57 C58 2.6(6) . . . . ?
C54 C53 C58 F35 179.3(3) . . . . ?
P5 C53 C58 F35 -0.2(5) . . . . ?
C54 C53 C58 C57 2.2(5) . . . . ?
P5 C53 C58 C57 -177.2(3) . . . . ?
F34 C57 C58 F35 -1.0(5) . . . . ?
C56 C57 C58 F35 179.1(3) . . . . ?
F34 C57 C58 C53 176.2(3) . . . . ?
C56 C57 C58 C53 -3.7(6) . . . . ?
C64 C59 C60 F36 -174.4(3) . . . . ?
P5 C59 C60 F36 -2.3(4) . . . . ?
C64 C59 C60 C61 2.6(5) . . . . ?
P5 C59 C60 C61 174.7(3) . . . . ?
F36 C60 C61 F37 -2.4(4) . . . . ?
C59 C60 C61 F37 -179.6(3) . . . . ?
F36 C60 C61 C62 176.3(3) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
F37 C61 C62 F38 0.6(5) . . . . ?
C60 C61 C62 F38 -178.1(3) . . . . ?
F37 C61 C62 C63 178.0(3) . . . . ?
C60 C61 C62 C63 -0.8(5) . . . . ?
F38 C62 C63 F39 0.0(5) . . . . ?
C61 C62 C63 F39 -177.3(3) . . . . ?
F38 C62 C63 C64 177.7(3) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
F39 C63 C64 F40 2.3(5) . . . . ?
C62 C63 C64 F40 -175.4(3) . . . . ?
F39 C63 C64 C59 179.4(3) . . . . ?
C62 C63 C64 C59 1.7(6) . . . . ?
C60 C59 C64 F40 173.9(3) . . . . ?
P5 C59 C64 F40 1.7(5) . . . . ?
C60 C59 C64 C63 -3.0(5) . . . . ?
P5 C59 C64 C63 -175.3(3) . . . . ?
P5 C65 C66 P4 45.5(3) . . . . ?
N3 C67 C68 C69 -0.9(5) . . . . ?
C67 C68 C69 C70 2.5(6) . . . . ?
C68 C69 C70 C71 -1.0(6) . . . . ?
C69 C70 C71 N3 -2.1(5) . . . . ?
C69 C70 C71 C72 175.9(3) . . . . ?
N3 C71 C72 N4 -7.5(4) . . . . ?
C70 C71 C72 N4 174.3(3) . . . . ?
N3 C71 C72 C73 168.9(3) . . . . ?
C70 C71 C72 C73 -9.3(5) . . . . ?
N4 C72 C73 C74 1.4(5) . . . . ?
C71 C72 C73 C74 -174.8(3) . . . . ?
C72 C73 C74 C75 -0.6(6) . . . . ?
C73 C74 C75 C76 -0.2(6) . . . . ?
C74 C75 C76 N4 0.4(5) . . . . ?
C28 C27 N1 C31 1.2(5) . . . . ?
C28 C27 N1 Ru1 168.9(3) . . . . ?
C30 C31 N1 C27 -1.9(5) . . . . ?
C32 C31 N1 C27 173.5(3) . . . . ?
C30 C31 N1 Ru1 -171.0(3) . . . . ?
C32 C31 N1 Ru1 4.5(4) . . . . ?
C35 C36 N2 C32 -0.9(7) . . . . ?
C35 C36 N2 Ru1 174.9(4) . . . . ?
C33 C32 N2 C36 1.9(7) . . . . ?
C31 C32 N2 C36 -175.1(4) . . . . ?
C33 C32 N2 Ru1 -174.4(4) . . . . ?
C31 C32 N2 Ru1 8.6(5) . . . . ?
C68 C67 N3 C71 -2.2(5) . . . . ?
C68 C67 N3 Ru2 175.7(3) . . . . ?
C70 C71 N3 C67 3.7(5) . . . . ?
C72 C71 N3 C67 -174.5(3) . . . . ?
C70 C71 N3 Ru2 -174.4(3) . . . . ?
C72 C71 N3 Ru2 7.4(3) . . . . ?
C75 C76 N4 C72 0.3(5) . . . . ?
C75 C76 N4 Ru2 170.6(3) . . . . ?
C73 C72 N4 C76 -1.2(5) . . . . ?
C71 C72 N4 C76 175.2(3) . . . . ?
C73 C72 N4 Ru2 -172.5(3) . . . . ?
C71 C72 N4 Ru2 4.0(4) . . . . ?
C26 C25 P1 C7 174.4(3) . . . . ?
C26 C25 P1 C1 72.9(3) . . . . ?
C26 C25 P1 Ru1 -56.6(3) . . . . ?
C8 C7 P1 C25 26.7(4) . . . . ?
C12 C7 P1 C25 -150.1(3) . . . . ?
C8 C7 P1 C1 127.1(3) . . . . ?
C12 C7 P1 C1 -49.6(3) . . . . ?
C8 C7 P1 Ru1 -93.3(3) . . . . ?
C12 C7 P1 Ru1 89.9(3) . . . . ?
C2 C1 P1 C25 73.3(3) . . . . ?
C6 C1 P1 C25 -102.8(3) . . . . ?
C2 C1 P1 C7 -33.3(3) . . . . ?
C6 C1 P1 C7 150.7(3) . . . . ?
C2 C1 P1 Ru1 -170.6(2) . . . . ?
C6 C1 P1 Ru1 13.3(3) . . . . ?
C14 C13 P2 C19 56.8(4) . . . . ?
C18 C13 P2 C19 -127.0(5) . . . . ?
C14 C13 P2 C26 157.8(4) . . . . ?
C18 C13 P2 C26 -26.0(5) . . . . ?
C14 C13 P2 Ru1 -84.1(4) . . . . ?
C18 C13 P2 Ru1 92.1(5) . . . . ?
C20 C19 P2 C13 -119.0(3) . . . . ?
C24 C19 P2 C13 65.6(3) . . . . ?
C20 C19 P2 C26 131.2(3) . . . . ?
C24 C19 P2 C26 -44.2(3) . . . . ?
C20 C19 P2 Ru1 9.0(4) . . . . ?
C24 C19 P2 Ru1 -166.4(2) . . . . ?
C25 C26 P2 C13 104.0(3) . . . . ?
C25 C26 P2 C19 -155.3(3) . . . . ?
C25 C26 P2 Ru1 -16.7(3) . . . . ?
C52 C47 P4 C66 159.4(3) . . . . ?
C48 C47 P4 C66 -25.7(3) . . . . ?
C52 C47 P4 C41 58.0(3) . . . . ?
C48 C47 P4 C41 -127.0(3) . . . . ?
C52 C47 P4 Ru2 -82.1(3) . . . . ?
C48 C47 P4 Ru2 92.8(3) . . . . ?
C65 C66 P4 C47 104.6(3) . . . . ?
C65 C66 P4 C41 -155.1(2) . . . . ?
C65 C66 P4 Ru2 -16.1(3) . . . . ?
C42 C41 P4 C47 -120.0(3) . . . . ?
C46 C41 P4 C47 62.0(3) . . . . ?
C42 C41 P4 C66 130.2(3) . . . . ?
C46 C41 P4 C66 -47.8(3) . . . . ?
C42 C41 P4 Ru2 6.9(4) . . . . ?
C46 C41 P4 Ru2 -171.0(2) . . . . ?
C66 C65 P5 C53 174.4(2) . . . . ?
C66 C65 P5 C59 73.6(2) . . . . ?
C66 C65 P5 Ru2 -56.5(2) . . . . ?
C58 C53 P5 C65 15.4(4) . . . . ?
C54 C53 P5 C65 -164.0(3) . . . . ?
C58 C53 P5 C59 114.8(3) . . . . ?
C54 C53 P5 C59 -64.7(3) . . . . ?
C58 C53 P5 Ru2 -105.1(3) . . . . ?
C54 C53 P5 Ru2 75.5(3) . . . . ?
C60 C59 P5 C65 -101.1(3) . . . . ?
C64 C59 P5 C65 70.4(3) . . . . ?
C60 C59 P5 C53 150.3(3) . . . . ?
C64 C59 P5 C53 -38.3(3) . . . . ?
C60 C59 P5 Ru2 13.5(3) . . . . ?
C64 C59 P5 Ru2 -175.1(2) . . . . ?
F42 C40 S2 O1 -60.1(5) . . . . ?
F43 C40 S2 O1 179.4(4) . . . . ?
F41 C40 S2 O1 58.5(4) . . . . ?
F42 C40 S2 O2 178.6(4) . . . . ?
F43 C40 S2 O2 58.1(5) . . . . ?
F41 C40 S2 O2 -62.8(4) . . . . ?
F42 C40 S2 O3 60.0(5) . . . . ?
F43 C40 S2 O3 -60.5(5) . . . . ?
F41 C40 S2 O3 178.6(3) . . . . ?
O6 S1 O4 S1P -77.1(4) . . . . ?
C80P S1 O4 S1P 105.9(12) . . . . ?
O5 S1 O4 S1P 143.5(4) . . . . ?
C80 S1 O4 S1P 29.9(4) . . . . ?
S1P S1 O5 C80P -4.9(15) . . . . ?
O4 S1 O5 C80P -122.5(13) . . . . ?
O6 S1 O5 C80P 99.6(13) . . . . ?
C80 S1 O5 C80P -13.9(13) . . . . ?
O4 S1 O5 S1P -117.6(7) . . . . ?
O6 S1 O5 S1P 104.5(6) . . . . ?
C80P S1 O5 S1P 4.9(15) . . . . ?
C80 S1 O5 S1P -9.0(6) . . . . ?
O4 S1 O6 S1P 83.1(4) . . . . ?
C80P S1 O6 S1P -99.6(11) . . . . ?
O5 S1 O6 S1P -138.5(5) . . . . ?
C80 S1 O6 S1P -22.0(4) . . . . ?
S1P S1 C80 O5P -16.0(13) . . . . ?
O4 S1 C80 O5P -88.0(13) . . . . ?
O6 S1 C80 O5P 28.6(13) . . . . ?
C80P S1 C80 O5P 144.3(15) . . . . ?
O5 S1 C80 O5P 152.4(12) . . . . ?
O4 S1 C80 S1P -72.0(8) . . . . ?
O6 S1 C80 S1P 44.6(8) . . . . ?
C80P S1 C80 S1P 160.3(11) . . . . ?
O5 S1 C80 S1P 168.4(8) . . . . ?
S1P S1 C80 F46 -105.2(9) . . . . ?
O4 S1 C80 F46 -177.2(4) . . . . ?
O6 S1 C80 F46 -60.6(5) . . . . ?
C80P S1 C80 F46 55.1(8) . . . . ?
O5 S1 C80 F46 63.2(5) . . . . ?
S1P S1 C80 F45 133.1(9) . . . . ?
O4 S1 C80 F45 61.2(4) . . . . ?
O6 S1 C80 F45 177.7(4) . . . . ?
C80P S1 C80 F45 -66.6(8) . . . . ?
O5 S1 C80 F45 -58.4(4) . . . . ?
S1P S1 C80 F44 13.2(7) . . . . ?
O4 S1 C80 F44 -58.7(4) . . . . ?
O6 S1 C80 F44 57.8(4) . . . . ?
C80P S1 C80 F44 173.6(9) . . . . ?
O5 S1 C80 F44 -178.3(4) . . . . ?
S1P S1 C80 C80P -160.3(11) . . . . ?
O4 S1 C80 C80P 127.7(8) . . . . ?
O6 S1 C80 C80P -115.7(8) . . . . ?
O5 S1 C80 C80P 8.1(8) . . . . ?
S1P C80 F44 O5P -100(2) . . . . ?
F46 C80 F44 O5P 18(2) . . . . ?
F45 C80 F44 O5P 134(2) . . . . ?
S1 C80 F44 O5P -105(2) . . . . ?
C80P C80 F44 O5P -94(3) . . . . ?
O5P C80 F44 S1P 100(2) . . . . ?
F46 C80 F44 S1P 118.0(6) . . . . ?
F45 C80 F44 S1P -125.6(6) . . . . ?
S1 C80 F44 S1P -4.5(2) . . . . ?
C80P C80 F44 S1P 6.5(15) . . . . ?
O5P C80 F45 F45P -161.7(15) . . . . ?
S1P C80 F45 F45P 70.2(8) . . . . ?
F46 C80 F45 F45P -71.1(7) . . . . ?
F44 C80 F45 F45P 174.7(6) . . . . ?
S1 C80 F45 F45P 52.7(6) . . . . ?
C80P C80 F45 F45P 12.5(8) . . . . ?
S1P C80 F46 O5P 92.0(11) . . . . ?
F45 C80 F46 O5P -123.9(12) . . . . ?
F44 C80 F46 O5P -8.1(9) . . . . ?
S1 C80 F46 O5P 113.8(11) . . . . ?
C80P C80 F46 O5P 149.2(12) . . . . ?
O5P C80 F46 S1P -92.0(11) . . . . ?
F45 C80 F46 S1P 144.1(8) . . . . ?
F44 C80 F46 S1P -100.1(7) . . . . ?
S1 C80 F46 S1P 21.8(3) . . . . ?
C80P C80 F46 S1P 57.3(7) . . . . ?
O4 S1 S1P C80 109.9(7) . . . . ?
O6 S1 S1P C80 -135.5(7) . . . . ?
C80P S1 S1P C80 -19.4(10) . . . . ?
O5 S1 S1P C80 -16.6(11) . . . . ?
O4 S1 S1P O6 -114.6(2) . . . . ?
C80P S1 S1P O6 116.1(8) . . . . ?
O5 S1 S1P O6 118.9(5) . . . . ?
C80 S1 S1P O6 135.5(7) . . . . ?
O4 S1 S1P O5P 130.0(19) . . . . ?
O6 S1 S1P O5P -115.4(19) . . . . ?
C80P S1 S1P O5P 1(2) . . . . ?
O5 S1 S1P O5P 4(2) . . . . ?
C80 S1 S1P O5P 20.1(16) . . . . ?
O6 S1 S1P O4 114.6(2) . . . . ?
C80P S1 S1P O4 -129.3(8) . . . . ?
O5 S1 S1P O4 -126.5(5) . . . . ?
C80 S1 S1P O4 -109.9(7) . . . . ?
O4 S1 S1P C80P 129.3(8) . . . . ?
O6 S1 S1P C80P -116.1(8) . . . . ?
O5 S1 S1P C80P 2.8(9) . . . . ?
C80 S1 S1P C80P 19.4(10) . . . . ?
O4 S1 S1P F44 54(3) . . . . ?
O6 S1 S1P F44 168(3) . . . . ?
C80P S1 S1P F44 -76(3) . . . . ?
O5 S1 S1P F44 -73(3) . . . . ?
C80 S1 S1P F44 -56(3) . . . . ?
O4 S1 S1P F46 147.8(4) . . . . ?
O6 S1 S1P F46 -97.6(4) . . . . ?
C80P S1 S1P F46 18.5(9) . . . . ?
O5 S1 S1P F46 21.3(8) . . . . ?
C80 S1 S1P F46 37.9(5) . . . . ?
O4 S1 S1P O5 126.5(5) . . . . ?
O6 S1 S1P O5 -118.9(5) . . . . ?
C80P S1 S1P O5 -2.8(9) . . . . ?
C80 S1 S1P O5 16.6(11) . . . . ?
O5P C80 S1P S1 165.5(12) . . . . ?
F46 C80 S1P S1 83.9(9) . . . . ?
F45 C80 S1P S1 -54.8(10) . . . . ?
F44 C80 S1P S1 -167.7(7) . . . . ?
C80P C80 S1P S1 15.3(8) . . . . ?
O5P C80 S1P O6 63.9(14) . . . . ?
F46 C80 S1P O6 -17.7(11) . . . . ?
F45 C80 S1P O6 -156.4(6) . . . . ?
F44 C80 S1P O6 90.7(7) . . . . ?
S1 C80 S1P O6 -101.6(11) . . . . ?
C80P C80 S1P O6 -86.3(9) . . . . ?
F46 C80 S1P O5P -81.6(12) . . . . ?
F45 C80 S1P O5P 139.7(14) . . . . ?
F44 C80 S1P O5P 26.8(10) . . . . ?
S1 C80 S1P O5P -165.5(12) . . . . ?
C80P C80 S1P O5P -150.2(13) . . . . ?
O5P C80 S1P O4 -117.2(12) . . . . ?
F46 C80 S1P O4 161.2(5) . . . . ?
F45 C80 S1P O4 22.5(8) . . . . ?
F44 C80 S1P O4 -90.4(5) . . . . ?
S1 C80 S1P O4 77.3(7) . . . . ?
C80P C80 S1P O4 92.6(8) . . . . ?
O5P C80 S1P C80P 150.2(13) . . . . ?
F46 C80 S1P C80P 68.6(8) . . . . ?
F45 C80 S1P C80P -70.0(8) . . . . ?
F44 C80 S1P C80P 177.0(7) . . . . ?
S1 C80 S1P C80P -15.3(8) . . . . ?
O5P C80 S1P F44 -26.8(10) . . . . ?
F46 C80 S1P F44 -108.4(7) . . . . ?
F45 C80 S1P F44 112.9(7) . . . . ?
S1 C80 S1P F44 167.7(7) . . . . ?
C80P C80 S1P F44 -177.0(7) . . . . ?
O5P C80 S1P F46 81.6(12) . . . . ?
F45 C80 S1P F46 -138.7(9) . . . . ?
F44 C80 S1P F46 108.4(7) . . . . ?
S1 C80 S1P F46 -83.9(9) . . . . ?
C80P C80 S1P F46 -68.6(8) . . . . ?
O5P C80 S1P O5 157.7(11) . . . . ?
F46 C80 S1P O5 76.1(6) . . . . ?
F45 C80 S1P O5 -62.5(6) . . . . ?
F44 C80 S1P O5 -175.5(3) . . . . ?
S1 C80 S1P O5 -7.8(5) . . . . ?
C80P C80 S1P O5 7.5(6) . . . . ?
S1 O6 S1P C80 124.6(9) . . . . ?
S1 O6 S1P O5P 156.9(9) . . . . ?
S1 O6 S1P O4 -54.4(3) . . . . ?
S1 O6 S1P C80P 44.6(7) . . . . ?
S1 O6 S1P F44 -177.4(6) . . . . ?
S1 O6 S1P F46 114.7(5) . . . . ?
S1 O6 S1P O5 24.1(3) . . . . ?
S1 O4 S1P C80 -119.5(7) . . . . ?
S1 O4 S1P O6 59.7(4) . . . . ?
S1 O4 S1P O5P -157.4(10) . . . . ?
S1 O4 S1P C80P -37.5(7) . . . . ?
S1 O4 S1P F44 -170.8(6) . . . . ?
S1 O4 S1P F46 -97.8(9) . . . . ?
S1 O4 S1P O5 -22.3(3) . . . . ?
O5P F44 S1P S1 103(3) . . . . ?
C80 F44 S1P S1 64(3) . . . . ?
O5P F44 S1P C80 38.4(14) . . . . ?
O5P F44 S1P O6 -90.2(14) . . . . ?
C80 F44 S1P O6 -128.5(6) . . . . ?
C80 F44 S1P O5P -38.4(14) . . . . ?
O5P F44 S1P O4 152.4(14) . . . . ?
C80 F44 S1P O4 114.1(5) . . . . ?
O5P F44 S1P C80P 34.8(16) . . . . ?
C80 F44 S1P C80P -3.6(8) . . . . ?
O5P F44 S1P F46 3.0(14) . . . . ?
C80 F44 S1P F46 -35.4(4) . . . . ?
O5P F44 S1P O5 46.7(15) . . . . ?
C80 F44 S1P O5 8.3(6) . . . . ?
C80 F46 S1P S1 -117.5(8) . . . . ?
O5P F46 S1P S1 -169.7(10) . . . . ?
O5P F46 S1P C80 -52.2(8) . . . . ?
C80 F46 S1P O6 167.8(7) . . . . ?
O5P F46 S1P O6 115.5(8) . . . . ?
C80 F46 S1P O5P 52.2(8) . . . . ?
C80 F46 S1P O4 -35.2(9) . . . . ?
O5P F46 S1P O4 -87.5(11) . . . . ?
C80 F46 S1P C80P -102.2(9) . . . . ?
O5P F46 S1P C80P -154.4(10) . . . . ?
C80 F46 S1P F44 50.5(6) . . . . ?
O5P F46 S1P F44 -1.7(8) . . . . ?
C80 F46 S1P O5 -107.8(6) . . . . ?
O5P F46 S1P O5 -160.0(8) . . . . ?
C80P O5 S1P S1 174.5(17) . . . . ?
C80P O5 S1P C80 -18.8(15) . . . . ?
S1 O5 S1P C80 166.8(9) . . . . ?
C80P O5 S1P O6 119.1(15) . . . . ?
S1 O5 S1P O6 -55.4(6) . . . . ?
C80P O5 S1P O5P -3.8(17) . . . . ?
S1 O5 S1P O5P -178.3(11) . . . . ?
C80P O5 S1P O4 -139.5(15) . . . . ?
S1 O5 S1P O4 46.0(5) . . . . ?
S1 O5 S1P C80P -174.5(17) . . . . ?
C80P O5 S1P F44 -24.9(16) . . . . ?
S1 O5 S1P F44 160.6(10) . . . . ?
C80P O5 S1P F46 13.1(15) . . . . ?
S1 O5 S1P F46 -161.3(7) . . . . ?
S1P F44 O5P C80 -53.4(15) . . . . ?
C80 F44 O5P F46 -113(6) . . . . ?
S1P F44 O5P F46 -166(6) . . . . ?
C80 F44 O5P S1P 53.4(15) . . . . ?
S1P C80 O5P F44 81.6(19) . . . . ?
F46 C80 O5P F44 -163(2) . . . . ?
F45 C80 O5P F44 -57(2) . . . . ?
S1 C80 O5P F44 87(2) . . . . ?
C80P C80 O5P F44 133.5(19) . . . . ?
S1P C80 O5P F46 -115.7(5) . . . . ?
F45 C80 O5P F46 105.9(10) . . . . ?
F44 C80 O5P F46 163(2) . . . . ?
S1 C80 O5P F46 -110.2(7) . . . . ?
C80P C80 O5P F46 -64(2) . . . . ?
F46 C80 O5P S1P 115.7(5) . . . . ?
F45 C80 O5P S1P -138.4(12) . . . . ?
F44 C80 O5P S1P -81.6(19) . . . . ?
S1 C80 O5P S1P 5.5(5) . . . . ?
C80P C80 O5P S1P 51.9(18) . . . . ?
C80 F46 O5P F44 121(6) . . . . ?
S1P F46 O5P F44 166(6) . . . . ?
S1P F46 O5P C80 45.5(7) . . . . ?
C80 F46 O5P S1P -45.5(7) . . . . ?
S1 S1P O5P F44 -151.6(16) . . . . ?
C80 S1P O5P F44 -120.4(19) . . . . ?
O6 S1P O5P F44 102.8(13) . . . . ?
O4 S1P O5P F44 -34.6(17) . . . . ?
C80P S1P O5P F44 -151.0(13) . . . . ?
F46 S1P O5P F44 -175.9(18) . . . . ?
O5 S1P O5P F44 -149.4(10) . . . . ?
S1 S1P O5P C80 -31(2) . . . . ?
O6 S1P O5P C80 -136.8(10) . . . . ?
O4 S1P O5P C80 85.8(13) . . . . ?
C80P S1P O5P C80 -30.6(13) . . . . ?
F44 S1P O5P C80 120.4(19) . . . . ?
F46 S1P O5P C80 -55.5(10) . . . . ?
O5 S1P O5P C80 -29.0(14) . . . . ?
S1 S1P O5P F46 24(2) . . . . ?
C80 S1P O5P F46 55.5(10) . . . . ?
O6 S1P O5P F46 -81.3(8) . . . . ?
O4 S1P O5P F46 141.3(6) . . . . ?
C80P S1P O5P F46 24.9(10) . . . . ?
F44 S1P O5P F46 175.9(18) . . . . ?
O5 S1P O5P F46 26.5(10) . . . . ?
S1 O5 C80P F45P 116(2) . . . . ?
S1P O5 C80P F45P 115(2) . . . . ?
S1 O5 C80P F46P -106.8(19) . . . . ?
S1P O5 C80P F46P -108(2) . . . . ?
S1P O5 C80P S1 -1.5(4) . . . . ?
S1 O5 C80P S1P 1.5(4) . . . . ?
S1 O5 C80P C80 17.1(16) . . . . ?
S1P O5 C80P C80 15.6(12) . . . . ?
S1P S1 C80P O5 176.6(10) . . . . ?
O4 S1 C80P O5 77.9(14) . . . . ?
O6 S1 C80P O5 -99.0(12) . . . . ?
C80 S1 C80P O5 166.2(13) . . . . ?
S1P S1 C80P F45P 60.5(19) . . . . ?
O4 S1 C80P F45P -38(2) . . . . ?
O6 S1 C80P F45P 144.9(14) . . . . ?
O5 S1 C80P F45P -116(2) . . . . ?
C80 S1 C80P F45P 50.1(16) . . . . ?
S1P S1 C80P F46P -69.3(16) . . . . ?
O4 S1 C80P F46P -168.0(10) . . . . ?
O6 S1 C80P F46P 15(2) . . . . ?
O5 S1 C80P F46P 114(2) . . . . ?
C80 S1 C80P F46P -79.7(16) . . . . ?
O4 S1 C80P S1P -98.7(9) . . . . ?
O6 S1 C80P S1P 84.4(7) . . . . ?
O5 S1 C80P S1P -176.6(10) . . . . ?
C80 S1 C80P S1P -10.4(6) . . . . ?
S1P S1 C80P C80 10.4(6) . . . . ?
O4 S1 C80P C80 -88.2(8) . . . . ?
O6 S1 C80P C80 94.9(6) . . . . ?
O5 S1 C80P C80 -166.2(13) . . . . ?
S1 S1P C80P O5 -3.3(10) . . . . ?
C80 S1P C80P O5 161.3(15) . . . . ?
O6 S1P C80P O5 -60.9(14) . . . . ?
O5P S1P C80P O5 177.0(13) . . . . ?
O4 S1P C80P O5 40.2(15) . . . . ?
F44 S1P C80P O5 163.9(10) . . . . ?
F46 S1P C80P O5 -165.9(16) . . . . ?
S1 S1P C80P F45P -128.4(16) . . . . ?
C80 S1P C80P F45P 36.2(13) . . . . ?
O6 S1P C80P F45P 174.0(13) . . . . ?
O5P S1P C80P F45P 51.9(15) . . . . ?
O4 S1P C80P F45P -84.9(14) . . . . ?
F44 S1P C80P F45P 38.8(17) . . . . ?
F46 S1P C80P F45P 69.0(13) . . . . ?
O5 S1P C80P F45P -125(2) . . . . ?
S1 S1P C80P F46P 117.6(15) . . . . ?
C80 S1P C80P F46P -77.8(13) . . . . ?
O6 S1P C80P F46P 60.1(13) . . . . ?
O5P S1P C80P F46P -62.1(14) . . . . ?
O4 S1P C80P F46P 161.1(12) . . . . ?
F44 S1P C80P F46P -75.2(14) . . . . ?
F46 S1P C80P F46P -45.0(12) . . . . ?
O5 S1P C80P F46P 121(2) . . . . ?
C80 S1P C80P S1 164.6(8) . . . . ?
O6 S1P C80P S1 -57.6(6) . . . . ?
O5P S1P C80P S1 -179.7(8) . . . . ?
O4 S1P C80P S1 43.5(6) . . . . ?
F44 S1P C80P S1 167.2(7) . . . . ?
F46 S1P C80P S1 -162.6(8) . . . . ?
O5 S1P C80P S1 3.3(10) . . . . ?
S1 S1P C80P C80 -164.6(8) . . . . ?
O6 S1P C80P C80 137.9(5) . . . . ?
O5P S1P C80P C80 15.7(6) . . . . ?
O4 S1P C80P C80 -121.1(5) . . . . ?
F44 S1P C80P C80 2.6(6) . . . . ?
F46 S1P C80P C80 32.8(4) . . . . ?
O5 S1P C80P C80 -161.3(15) . . . . ?
O5P C80 C80P O5 -87(3) . . . . ?
S1P C80 C80P O5 -26(2) . . . . ?
F46 C80 C80P O5 -149(2) . . . . ?
F45 C80 C80P O5 102(2) . . . . ?
F44 C80 C80P O5 -33(3) . . . . ?
S1 C80 C80P O5 -18.8(18) . . . . ?
O5P C80 C80P F45P 156(2) . . . . ?
S1P C80 C80P F45P -144.0(12) . . . . ?
F46 C80 C80P F45P 93.0(11) . . . . ?
F45 C80 C80P F45P -16.1(10) . . . . ?
F44 C80 C80P F45P -151.2(14) . . . . ?
S1 C80 C80P F45P -136.5(14) . . . . ?
O5P C80 C80P F46P 46(3) . . . . ?
S1P C80 C80P F46P 106.3(12) . . . . ?
F46 C80 C80P F46P -16.7(11) . . . . ?
F45 C80 C80P F46P -125.8(11) . . . . ?
F44 C80 C80P F46P 99.1(19) . . . . ?
S1 C80 C80P F46P 113.8(13) . . . . ?
O5P C80 C80P S1 -68(2) . . . . ?
S1P C80 C80P S1 -7.4(4) . . . . ?
F46 C80 C80P S1 -130.4(7) . . . . ?
F45 C80 C80P S1 120.5(6) . . . . ?
F44 C80 C80P S1 -15(2) . . . . ?
O5P C80 C80P S1P -60(2) . . . . ?
F46 C80 C80P S1P -123.0(6) . . . . ?
F45 C80 C80P S1P 127.9(6) . . . . ?
F44 C80 C80P S1P -7.2(17) . . . . ?
S1 C80 C80P S1P 7.4(4) . . . . ?
O5 C80P F45P F45 -120(2) . . . . ?
F46P C80P F45P F45 99.5(16) . . . . ?
S1 C80P F45P F45 -31(2) . . . . ?
S1P C80P F45P F45 -8.5(15) . . . . ?
C80 C80P F45P F45 13.0(8) . . . . ?
C80 F45 F45P C80P -19.2(12) . . . . ?
C27 N1 Ru1 N2 -168.0(3) . . . . ?
C31 N1 Ru1 N2 0.0(3) . . . . ?
C27 N1 Ru1 P1 19.9(3) . . . . ?
C31 N1 Ru1 P1 -172.1(2) . . . . ?
C27 N1 Ru1 P3 -79.1(3) . . . . ?
C31 N1 Ru1 P3 88.8(3) . . . . ?
C27 N1 Ru1 P2 104.4(3) . . . . ?
C31 N1 Ru1 P2 -87.7(3) . . . . ?
C27 N1 Ru1 Cl1 -120.0(3) . . . . ?
C31 N1 Ru1 Cl1 48.0(5) . . . . ?
C36 N2 Ru1 N1 179.2(4) . . . . ?
C32 N2 Ru1 N1 -4.8(3) . . . . ?
C36 N2 Ru1 P1 -71.3(8) . . . . ?
C32 N2 Ru1 P1 104.7(7) . . . . ?
C36 N2 Ru1 P3 93.5(4) . . . . ?
C32 N2 Ru1 P3 -90.5(3) . . . . ?
C36 N2 Ru1 P2 -74.7(4) . . . . ?
C32 N2 Ru1 P2 101.3(3) . . . . ?
C36 N2 Ru1 Cl1 10.3(4) . . . . ?
C32 N2 Ru1 Cl1 -173.7(3) . . . . ?
C25 P1 Ru1 N1 140.08(16) . . . . ?
C7 P1 Ru1 N1 -100.73(16) . . . . ?
C1 P1 Ru1 N1 28.21(15) . . . . ?
C25 P1 Ru1 N2 32.3(7) . . . . ?
C7 P1 Ru1 N2 151.5(6) . . . . ?
C1 P1 Ru1 N2 -79.5(7) . . . . ?
C25 P1 Ru1 P3 -132.23(14) . . . . ?
C7 P1 Ru1 P3 -13.04(15) . . . . ?
C1 P1 Ru1 P3 115.91(13) . . . . ?
C25 P1 Ru1 P2 35.86(14) . . . . ?
C7 P1 Ru1 P2 155.05(14) . . . . ?
C1 P1 Ru1 P2 -76.01(13) . . . . ?
C25 P1 Ru1 Cl1 -49.54(14) . . . . ?
C7 P1 Ru1 Cl1 69.65(14) . . . . ?
C1 P1 Ru1 Cl1 -161.41(13) . . . . ?
C37 P3 Ru1 N1 18.2(2) . . . . ?
C38 P3 Ru1 N1 -98.4(2) . . . . ?
C39 P3 Ru1 N1 143.6(3) . . . . ?
C37 P3 Ru1 N2 96.4(2) . . . . ?
C38 P3 Ru1 N2 -20.1(2) . . . . ?
C39 P3 Ru1 N2 -138.1(3) . . . . ?
C37 P3 Ru1 P1 -85.7(2) . . . . ?
C38 P3 Ru1 P1 157.8(2) . . . . ?
C39 P3 Ru1 P1 39.7(3) . . . . ?
C37 P3 Ru1 P2 -178.6(2) . . . . ?
C38 P3 Ru1 P2 64.8(3) . . . . ?
C39 P3 Ru1 P2 -53.2(3) . . . . ?
C37 P3 Ru1 Cl1 -171.7(2) . . . . ?
C38 P3 Ru1 Cl1 71.8(2) . . . . ?
C39 P3 Ru1 Cl1 -46.2(3) . . . . ?
C13 P2 Ru1 N1 125.29(16) . . . . ?
C19 P2 Ru1 N1 2.43(18) . . . . ?
C26 P2 Ru1 N1 -116.09(17) . . . . ?
C13 P2 Ru1 N2 47.31(16) . . . . ?
C19 P2 Ru1 N2 -75.55(18) . . . . ?
C26 P2 Ru1 N2 165.94(17) . . . . ?
C13 P2 Ru1 P1 -132.19(14) . . . . ?
C19 P2 Ru1 P1 104.95(16) . . . . ?
C26 P2 Ru1 P1 -13.56(15) . . . . ?
C13 P2 Ru1 P3 -37.3(2) . . . . ?
C19 P2 Ru1 P3 -160.2(2) . . . . ?
C26 P2 Ru1 P3 81.3(2) . . . . ?
C13 P2 Ru1 Cl1 -44.23(13) . . . . ?
C19 P2 Ru1 Cl1 -167.09(16) . . . . ?
C26 P2 Ru1 Cl1 74.40(15) . . . . ?
C76 N4 Ru2 N3 -170.5(3) . . . . ?
C72 N4 Ru2 N3 -0.1(2) . . . . ?
C76 N4 Ru2 P5 17.3(3) . . . . ?
C72 N4 Ru2 P5 -172.2(2) . . . . ?
C76 N4 Ru2 P6 -82.7(3) . . . . ?
C72 N4 Ru2 P6 87.8(2) . . . . ?
C76 N4 Ru2 P4 102.1(3) . . . . ?
C72 N4 Ru2 P4 -87.4(2) . . . . ?
C76 N4 Ru2 Cl2 -124.8(3) . . . . ?
C72 N4 Ru2 Cl2 45.7(4) . . . . ?
C67 N3 Ru2 N4 177.9(3) . . . . ?
C71 N3 Ru2 N4 -4.2(2) . . . . ?
C67 N3 Ru2 P5 -75.9(6) . . . . ?
C71 N3 Ru2 P5 102.1(6) . . . . ?
C67 N3 Ru2 P6 90.1(3) . . . . ?
C71 N3 Ru2 P6 -91.9(2) . . . . ?
C67 N3 Ru2 P4 -75.9(3) . . . . ?
C71 N3 Ru2 P4 102.1(2) . . . . ?
C67 N3 Ru2 Cl2 7.8(3) . . . . ?
C71 N3 Ru2 Cl2 -174.2(2) . . . . ?
C65 P5 Ru2 N4 140.85(14) . . . . ?
C53 P5 Ru2 N4 -97.86(15) . . . . ?
C59 P5 Ru2 N4 30.70(15) . . . . ?
C65 P5 Ru2 N3 36.4(6) . . . . ?
C53 P5 Ru2 N3 157.7(6) . . . . ?
C59 P5 Ru2 N3 -73.7(6) . . . . ?
C65 P5 Ru2 P6 -129.34(12) . . . . ?
C53 P5 Ru2 P6 -8.05(13) . . . . ?
C59 P5 Ru2 P6 120.51(13) . . . . ?
C65 P5 Ru2 P4 36.41(12) . . . . ?
C53 P5 Ru2 P4 157.70(13) . . . . ?
C59 P5 Ru2 P4 -73.74(13) . . . . ?
C65 P5 Ru2 Cl2 -47.66(12) . . . . ?
C53 P5 Ru2 Cl2 73.63(13) . . . . ?
C59 P5 Ru2 Cl2 -157.81(13) . . . . ?
C79 P6 Ru2 N4 -98.68(15) . . . . ?
C78 P6 Ru2 N4 17.52(18) . . . . ?
C77 P6 Ru2 N4 143.97(17) . . . . ?
C79 P6 Ru2 N3 -20.79(15) . . . . ?
C78 P6 Ru2 N3 95.41(18) . . . . ?
C77 P6 Ru2 N3 -138.14(17) . . . . ?
C79 P6 Ru2 P5 157.26(13) . . . . ?
C78 P6 Ru2 P5 -86.54(16) . . . . ?
C77 P6 Ru2 P5 39.91(15) . . . . ?
C79 P6 Ru2 P4 61.97(18) . . . . ?
C78 P6 Ru2 P4 178.17(18) . . . . ?
C77 P6 Ru2 P4 -55.4(2) . . . . ?
C79 P6 Ru2 Cl2 71.94(13) . . . . ?
C78 P6 Ru2 Cl2 -171.86(16) . . . . ?
C77 P6 Ru2 Cl2 -45.41(15) . . . . ?
C47 P4 Ru2 N4 124.52(14) . . . . ?
C66 P4 Ru2 N4 -116.67(15) . . . . ?
C41 P4 Ru2 N4 2.94(17) . . . . ?
C47 P4 Ru2 N3 46.99(14) . . . . ?
C66 P4 Ru2 N3 165.80(14) . . . . ?
C41 P4 Ru2 N3 -74.59(16) . . . . ?
C47 P4 Ru2 P5 -133.01(12) . . . . ?
C66 P4 Ru2 P5 -14.21(12) . . . . ?
C41 P4 Ru2 P5 105.41(14) . . . . ?
C47 P4 Ru2 P6 -35.34(18) . . . . ?
C66 P4 Ru2 P6 83.47(17) . . . . ?
C41 P4 Ru2 P6 -156.91(16) . . . . ?
C47 P4 Ru2 Cl2 -45.28(12) . . . . ?
C66 P4 Ru2 Cl2 73.53(12) . . . . ?
C41 P4 Ru2 Cl2 -166.85(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.093

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 963 181 ' '
2 0.309 0.484 0.792 8 2 ' '
3 0.690 0.516 0.208 9 2 ' '
_platon_squeeze_details          
;
PLATON SQUEEZE was used to remove the disordered solvents as per the reviewer
suggestion.
 
The electron count of 185 electrons per unit cell could correspond to the
possible combinations of solvents, likely to be propanol, 2-butanol 
and water. This could not be assigned unambiguously; hence propanol, 
2-butanol and two water molecules were accounted [that is two propanol, 
two 2-butanol and four water molecules in the unit cell] and the molecular
formula was corrected accordingly in the ins file and completed the refinement. 
One of the triflate ion was not modelled properly and attempts were made to 
model triflate ion but were not sucessful.

As the squeeze command was used to remove the disordered solvents
a void is created.
;
_database_code_depnum_ccdc_archive 'CCDC 936517'
#######################################################################
#
#                 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_9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H26 B Cl F44 N2 O1 P2 Ru, H2O'
_chemical_formula_sum            'C68 H28 B Cl F44 N2 O2 P2 Ru'
_chemical_formula_weight         1950.19

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'
B B 0.0013 0.0007 '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'
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   C2/c

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

_cell_length_a                   45.7793(19)
_cell_length_b                   12.2606(6)
_cell_length_c                   31.1479(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.569(2)
_cell_angle_gamma                90.00
_cell_volume                     14567.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    982
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.74

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7664
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9023
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            117399
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14310
_reflns_number_gt                10615
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.

As per refree suggestion the disordered water molecules were remodelled
and the site occupancy were refined so that the combined occupancy is unity.
The refined isotropic thermal factors for the shared water molecule are 
comparable.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0961P)²+46.3709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14310
_refine_ls_number_parameters     1098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1838
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003

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 0.905857(9) -0.09521(3) 0.452258(13) 0.01804(8) Uani 1 1 d . . .
Cl1 Cl 0.96376(3) -0.07598(10) 0.52606(4) 0.0291(3) Uani 1 1 d . . .
P1 P 0.88680(3) -0.11815(9) 0.50578(4) 0.0197(2) Uani 1 1 d . . .
P2 P 0.88764(3) 0.07737(9) 0.44494(4) 0.0194(2) Uani 1 1 d . . .
F44 F 0.94717(12) 0.4906(8) 0.8504(2) 0.191(5) Uani 1 1 d . . .
F21 F 0.92661(10) 0.7024(3) 0.74164(14) 0.0539(10) Uani 1 1 d . . .
F28 F 0.70249(10) 0.3278(3) 0.49424(13) 0.0563(10) Uani 1 1 d . . .
F27 F 0.69585(9) 0.4728(3) 0.45215(12) 0.0529(10) Uani 1 1 d . . .
F22 F 0.91684(8) 0.7623(3) 0.67047(14) 0.0464(8) Uani 1 1 d . . .
F23 F 0.96180(8) 0.6624(3) 0.71839(14) 0.0510(9) Uani 1 1 d . . .
F24 F 0.86849(19) 0.3549(5) 0.53327(18) 0.118(2) Uani 1 1 d . . .
F26 F 0.9192(2) 0.4235(4) 0.5690(3) 0.139(3) Uani 1 1 d . . .
F25 F 0.91062(14) 0.2744(3) 0.59473(18) 0.0798(14) Uani 1 1 d . . .
F41 F 0.81823(10) 0.5904(3) 0.84079(13) 0.0466(8) Uani 1 1 d . . .
F39 F 0.77580(9) 0.5532(3) 0.76409(13) 0.0478(9) Uani 1 1 d . . .
F40 F 0.79695(9) 0.4293(3) 0.82203(13) 0.0439(8) Uani 1 1 d . . .
F33 F 0.76838(10) -0.0084(3) 0.68777(15) 0.0576(10) Uani 1 1 d . . .
F35 F 0.73930(9) 0.1321(3) 0.64485(15) 0.0488(9) Uani 1 1 d . . .
F34 F 0.74548(9) -0.0026(3) 0.60687(13) 0.0480(8) Uani 1 1 d . . .
F36 F 0.88052(12) -0.0066(5) 0.64431(18) 0.1004(19) Uani 1 1 d . . .
F37 F 0.91254(13) 0.0538(5) 0.7153(2) 0.111(2) Uani 1 1 d . . .
F31 F 0.78355(8) 0.7866(2) 0.63787(12) 0.0426(8) Uani 1 1 d . . .
F32 F 0.74907(9) 0.8011(2) 0.55607(12) 0.0392(7) Uani 1 1 d . . .
F30 F 0.72876(8) 0.7537(2) 0.60054(13) 0.0411(8) Uani 1 1 d . . .
F29 F 0.73669(8) 0.3607(3) 0.46931(11) 0.0410(8) Uani 1 1 d . . .
F10 F 0.91742(9) 0.0518(2) 0.59716(11) 0.0405(8) Uani 1 1 d . . .
F9 F 0.97582(9) 0.0345(3) 0.68945(12) 0.0518(9) Uani 1 1 d . . .
F8 F 1.01479(8) -0.1481(3) 0.71797(12) 0.0531(9) Uani 1 1 d . . .
F7 F 0.99256(9) -0.3210(3) 0.65172(12) 0.0494(9) Uani 1 1 d . . .
F6 F 0.93359(8) -0.3056(2) 0.55817(11) 0.0340(7) Uani 1 1 d . . .
F11 F 0.89565(9) 0.1441(3) 0.36012(12) 0.0514(9) Uani 1 1 d . . .
F12 F 0.84787(12) 0.2081(4) 0.26410(13) 0.0705(13) Uani 1 1 d . . .
F13 F 0.77879(10) 0.2158(3) 0.23062(12) 0.0630(12) Uani 1 1 d . . .
F14 F 0.75874(8) 0.1545(3) 0.29402(14) 0.0546(10) Uani 1 1 d . . .
F15 F 0.80576(7) 0.0886(2) 0.38879(13) 0.0392(8) Uani 1 1 d . . .
F19 F 1.00258(8) 0.3000(3) 0.51075(18) 0.0613(11) Uani 1 1 d . . .
F18 F 0.97192(8) 0.4895(2) 0.51102(13) 0.0418(8) Uani 1 1 d . . .
F17 F 0.90298(8) 0.4937(2) 0.47220(12) 0.0349(7) Uani 1 1 d . . .
F16 F 0.86518(7) 0.3112(2) 0.44090(10) 0.0271(6) Uani 1 1 d . . .
F20 F 0.96496(9) 0.1187(2) 0.47504(16) 0.0517(10) Uani 1 1 d . . .
F5 F 0.85577(8) -0.1578(2) 0.56837(11) 0.0312(6) Uani 1 1 d . . .
F4 F 0.82085(8) -0.3282(3) 0.57046(12) 0.0403(7) Uani 1 1 d . . .
F3 F 0.80624(8) -0.5009(3) 0.50757(13) 0.0428(8) Uani 1 1 d . . .
F2 F 0.82778(8) -0.4989(2) 0.44179(12) 0.0345(7) Uani 1 1 d . . .
F1 F 0.86208(7) -0.3301(2) 0.43835(10) 0.0266(6) Uani 1 1 d . . .
O1 O 0.92370(11) -0.2623(3) 0.45634(16) 0.0313(8) Uani 1 1 d . . .
C62 C 0.87952(15) 0.4226(4) 0.7693(2) 0.0334(12) Uani 1 1 d . . .
H62 H 0.8961 0.4005 0.7627 0.040 Uiso 1 1 calc R . .
O2P O 1.0157(2) 0.3548(7) 0.7233(3) 0.084(3) Uiso 0.513(15) 1 d P A 1
O2 O 1.0400(3) 0.3272(8) 0.7447(4) 0.066(4) Uiso 0.487(15) 1 d P A 2
C44 C 0.86739(16) 0.3934(4) 0.6237(2) 0.0355(13) Uani 1 1 d . . .
H44 H 0.8540 0.3329 0.6053 0.043 Uiso 1 1 calc R . .
C41 C 0.91231(15) 0.5231(4) 0.6402(2) 0.0347(12) Uani 1 1 d . . .
H41 H 0.9291 0.5480 0.6346 0.042 Uiso 1 1 calc R . .
C65 C 0.86654(15) 0.4771(5) 0.8311(2) 0.0363(13) Uani 1 1 d . . .
H65 H 0.8738 0.4934 0.8647 0.044 Uiso 1 1 calc R . .
C68 C 0.82077(13) 0.4602(4) 0.74122(18) 0.0262(10) Uani 1 1 d . . .
H68 H 0.7970 0.4647 0.7153 0.031 Uiso 1 1 calc R . .
C57 C 0.82136(15) 0.0371(4) 0.6675(2) 0.0332(12) Uani 1 1 d . . .
H57 H 0.8187 -0.0382 0.6674 0.040 Uiso 1 1 calc R . .
F38 F 0.8824(2) -0.0792(5) 0.7057(5) 0.218(6) Uani 1 1 d . . .
N2 N 0.86044(10) -0.1315(3) 0.38207(14) 0.0224(8) Uani 1 1 d . . .
C64 C 0.92849(18) 0.4455(6) 0.8604(2) 0.0522(17) Uani 1 1 d . . .
C63 C 0.89053(15) 0.4465(5) 0.8197(2) 0.0379(13) Uani 1 1 d . . .
C61 C 0.84479(13) 0.4303(4) 0.72857(18) 0.0262(10) Uani 1 1 d . . .
C37 C 0.86219(13) 0.4422(4) 0.65923(17) 0.0261(10) Uani 1 1 d . . .
C38 C 0.88235(13) 0.5360(4) 0.68338(18) 0.0273(11) Uani 1 1 d . . .
H38 H 0.8792 0.5733 0.7065 0.033 Uiso 1 1 calc R . .
C39 C 0.90677(14) 0.5753(4) 0.6742(2) 0.0315(11) Uani 1 1 d . . .
C40 C 0.92773(14) 0.6756(5) 0.7014(2) 0.0370(13) Uani 1 1 d . . .
C51 C 0.72019(14) 0.4078(4) 0.48872(19) 0.0326(12) Uani 1 1 d . . .
C50 C 0.74447(13) 0.4657(4) 0.53805(18) 0.0257(10) Uani 1 1 d . . .
C49 C 0.73868(13) 0.5736(4) 0.54336(19) 0.0251(10) Uani 1 1 d . . .
H49 H 0.7198 0.6114 0.5164 0.030 Uiso 1 1 calc R . .
C47 C 0.76202(13) 0.6245(4) 0.59039(18) 0.0245(10) Uani 1 1 d . . .
C46 C 0.79015(12) 0.5673(4) 0.63001(18) 0.0226(10) Uani 1 1 d . . .
H46 H 0.8053 0.6030 0.6610 0.027 Uiso 1 1 calc R . .
C45 C 0.79675(12) 0.4582(4) 0.62529(17) 0.0222(10) Uani 1 1 d . . .
C52 C 0.77306(13) 0.4100(4) 0.57788(18) 0.0248(10) Uani 1 1 d . . .
H52 H 0.7765 0.3377 0.5727 0.030 Uiso 1 1 calc R . .
C42 C 0.89212(17) 0.4326(4) 0.6147(2) 0.0395(14) Uani 1 1 d . . .
C43 C 0.8971(3) 0.3711(5) 0.5778(3) 0.067(2) Uani 1 1 d . . .
C66 C 0.83185(14) 0.4831(4) 0.79186(19) 0.0315(11) Uani 1 1 d . . .
C67 C 0.80584(15) 0.5135(4) 0.8040(2) 0.0350(12) Uani 1 1 d . . .
F43 F 0.94101(14) 0.3426(6) 0.8685(2) 0.126(2) Uani 1 1 d . . .
F42 F 0.93550(11) 0.4598(5) 0.90617(15) 0.0904(16) Uani 1 1 d . . .
C53 C 0.82935(13) 0.2669(4) 0.66716(17) 0.0256(10) Uani 1 1 d . . .
C60 C 0.85585(14) 0.1955(4) 0.67674(18) 0.0278(11) Uani 1 1 d . . .
H60 H 0.8768 0.2239 0.6834 0.033 Uiso 1 1 calc R . .
C58 C 0.85207(15) 0.0826(4) 0.6767(2) 0.0351(12) Uani 1 1 d . . .
C55 C 0.79487(14) 0.1064(4) 0.65862(18) 0.0279(11) Uani 1 1 d . . .
C54 C 0.79857(13) 0.2191(4) 0.65851(17) 0.0263(10) Uani 1 1 d . . .
H54 H 0.7803 0.2639 0.6526 0.032 Uiso 1 1 calc R . .
C56 C 0.76206(15) 0.0583(4) 0.6494(2) 0.0358(12) Uani 1 1 d . . .
C59 C 0.8809(2) 0.0095(5) 0.6854(3) 0.0513(17) Uani 1 1 d . . .
C48 C 0.75632(13) 0.7404(4) 0.59630(19) 0.0273(11) Uani 1 1 d . . .
C17 C 0.92261(12) -0.1275(4) 0.57407(18) 0.0235(10) Uani 1 1 d . . .
C22 C 0.93436(13) -0.0436(4) 0.60911(19) 0.0288(11) Uani 1 1 d . . .
C21 C 0.96490(15) -0.0506(5) 0.65675(19) 0.0363(12) Uani 1 1 d . . .
C20 C 0.98475(14) -0.1434(5) 0.6717(2) 0.0372(13) Uani 1 1 d . . .
C19 C 0.97346(14) -0.2300(5) 0.6380(2) 0.0349(12) Uani 1 1 d . . .
C18 C 0.94318(13) -0.2200(4) 0.59094(19) 0.0280(11) Uani 1 1 d . . .
C35 C 0.85869(12) -0.0034(4) 0.49787(18) 0.0214(9) Uani 1 1 d . . .
H35A H 0.8347 -0.0188 0.4700 0.026 Uiso 1 1 calc R . .
H35B H 0.8593 0.0065 0.5292 0.026 Uiso 1 1 calc R . .
C36 C 0.87096(12) 0.1005(4) 0.48591(18) 0.0225(10) Uani 1 1 d . . .
H36A H 0.8893 0.1336 0.5180 0.027 Uiso 1 1 calc R . .
H36B H 0.8516 0.1515 0.4688 0.027 Uiso 1 1 calc R . .
C23 C 0.85272(13) 0.1160(4) 0.37871(18) 0.0274(11) Uani 1 1 d . . .
C24 C 0.86192(15) 0.1460(5) 0.3445(2) 0.0368(13) Uani 1 1 d . . .
C25 C 0.83751(18) 0.1787(5) 0.2950(2) 0.0462(16) Uani 1 1 d . . .
C26 C 0.80279(16) 0.1815(5) 0.2781(2) 0.0458(16) Uani 1 1 d . . .
C27 C 0.79274(14) 0.1508(4) 0.3102(2) 0.0408(14) Uani 1 1 d . . .
C28 C 0.81757(13) 0.1187(4) 0.3597(2) 0.0313(12) Uani 1 1 d . . .
C29 C 0.91427(12) 0.2034(4) 0.46117(18) 0.0241(10) Uani 1 1 d . . .
C34 C 0.94893(14) 0.2081(4) 0.4770(2) 0.0336(12) Uani 1 1 d . . .
C33 C 0.96847(13) 0.3030(4) 0.4943(2) 0.0384(13) Uani 1 1 d . . .
C32 C 0.95329(14) 0.3977(4) 0.4940(2) 0.0315(11) Uani 1 1 d . . .
C31 C 0.91823(13) 0.3993(4) 0.47491(19) 0.0270(10) Uani 1 1 d . . .
C30 C 0.89981(12) 0.3039(4) 0.45959(17) 0.0233(10) Uani 1 1 d . . .
C11 C 0.86051(12) -0.2356(4) 0.50315(17) 0.0223(10) Uani 1 1 d . . .
C16 C 0.84936(12) -0.2404(4) 0.53649(19) 0.0266(10) Uani 1 1 d . . .
C15 C 0.83138(14) -0.3282(4) 0.5384(2) 0.0316(11) Uani 1 1 d . . .
C14 C 0.82406(13) -0.4165(4) 0.5066(2) 0.0297(11) Uani 1 1 d . . .
C13 C 0.83476(13) -0.4152(4) 0.47321(19) 0.0287(11) Uani 1 1 d . . .
C12 C 0.85250(12) -0.3255(4) 0.47197(18) 0.0231(10) Uani 1 1 d . . .
N1 N 0.92350(10) -0.0869(3) 0.40223(14) 0.0246(9) Uani 1 1 d . . .
C5 C 0.89951(14) -0.1163(5) 0.35336(19) 0.0355(13) Uani 1 1 d . . .
C6 C 0.86436(13) -0.1385(4) 0.34186(18) 0.0276(11) Uani 1 1 d . . .
C10 C 0.82847(12) -0.1467(4) 0.37227(18) 0.0234(10) Uani 1 1 d . . .
H10 H 0.8257 -0.1410 0.3996 0.028 Uiso 1 1 calc R . .
C9 C 0.79955(13) -0.1701(4) 0.32459(19) 0.0295(11) Uani 1 1 d . . .
H9 H 0.7778 -0.1803 0.3197 0.035 Uiso 1 1 calc R . .
C8 C 0.80344(14) -0.1781(4) 0.2838(2) 0.0350(12) Uani 1 1 d . . .
H8 H 0.7843 -0.1932 0.2508 0.042 Uiso 1 1 calc R . .
C7 C 0.83612(14) -0.1634(4) 0.29292(19) 0.0335(12) Uani 1 1 d . . .
H7 H 0.8393 -0.1701 0.2660 0.040 Uiso 1 1 calc R . .
C3 C 0.9422(2) -0.1081(9) 0.3327(3) 0.092(4) Uani 1 1 d . . .
H3 H 0.9485 -0.1166 0.3092 0.111 Uiso 1 1 calc R . .
C2 C 0.96636(17) -0.0780(7) 0.3820(2) 0.066(2) Uani 1 1 d . . .
H2 H 0.9894 -0.0638 0.3925 0.079 Uiso 1 1 calc R . .
C1 C 0.95643(14) -0.0690(5) 0.4161(2) 0.0353(13) Uani 1 1 d . . .
H1 H 0.9732 -0.0497 0.4500 0.042 Uiso 1 1 calc R . .
B1 B 0.83318(15) 0.3990(4) 0.6698(2) 0.0254(11) Uani 1 1 d . . .
C4 C 0.90788(18) -0.1260(8) 0.3178(3) 0.078(3) Uani 1 1 d . . .
H4 H 0.8908 -0.1445 0.2839 0.093 Uiso 1 1 calc R . .
H300 H 0.9435(17) -0.267(5) 0.480(2) 0.036(18) Uiso 1 1 d . . .
H301 H 0.9168(18) -0.321(6) 0.460(3) 0.05(2) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.067(4) . ?
Ru1 N1 2.117(4) . ?
Ru1 O1 2.183(4) . ?
Ru1 P2 2.2392(11) . ?
Ru1 P1 2.2862(12) . ?
Ru1 Cl1 2.3722(11) . ?
P1 C35 1.830(4) . ?
P1 C17 1.836(5) . ?
P1 C11 1.849(5) . ?
P2 C36 1.836(5) . ?
P2 C23 1.841(5) . ?
P2 C29 1.857(5) . ?
F44 C64 1.196(8) . ?
F21 C40 1.324(6) . ?
F28 C51 1.343(6) . ?
F27 C51 1.330(6) . ?
F22 C40 1.333(7) . ?
F23 C40 1.352(6) . ?
F24 C43 1.292(11) . ?
F26 C43 1.349(9) . ?
F25 C43 1.306(8) . ?
F41 C67 1.344(6) . ?
F39 C67 1.335(6) . ?
F40 C67 1.342(6) . ?
F33 C56 1.342(6) . ?
F35 C56 1.328(6) . ?
F34 C56 1.332(6) . ?
F36 C59 1.284(8) . ?
F37 C59 1.330(9) . ?
F31 C48 1.329(6) . ?
F32 C48 1.332(6) . ?
F30 C48 1.349(6) . ?
F29 C51 1.332(6) . ?
F10 C22 1.338(6) . ?
F9 C21 1.346(6) . ?
F8 C20 1.335(6) . ?
F7 C19 1.334(6) . ?
F6 C18 1.356(6) . ?
F11 C24 1.338(6) . ?
F12 C25 1.336(7) . ?
F13 C26 1.333(6) . ?
F14 C27 1.346(7) . ?
F15 C28 1.339(6) . ?
F19 C33 1.348(6) . ?
F18 C32 1.333(6) . ?
F17 C31 1.330(5) . ?
F16 C30 1.356(5) . ?
F20 C34 1.339(6) . ?
F5 C16 1.332(6) . ?
F4 C15 1.327(6) . ?
F3 C14 1.330(6) . ?
F2 C13 1.329(6) . ?
F1 C12 1.342(5) . ?
O1 H300 0.80(6) . ?
O1 H301 0.81(7) . ?
C62 C61 1.384(7) . ?
C62 C63 1.387(7) . ?
C62 H62 0.9300 . ?
C44 C37 1.391(7) . ?
C44 C42 1.391(8) . ?
C44 H44 0.9300 . ?
C41 C39 1.374(7) . ?
C41 C42 1.380(8) . ?
C41 H41 0.9300 . ?
C65 C66 1.369(8) . ?
C65 C63 1.380(8) . ?
C65 H65 0.9300 . ?
C68 C66 1.393(7) . ?
C68 C61 1.407(7) . ?
C68 H68 0.9300 . ?
C57 C55 1.378(7) . ?
C57 C58 1.388(8) . ?
C57 H57 0.9300 . ?
F38 C59 1.242(8) . ?
N2 C10 1.333(6) . ?
N2 C6 1.363(6) . ?
C64 F42 1.288(7) . ?
C64 F43 1.351(9) . ?
C64 C63 1.481(9) . ?
C61 B1 1.645(7) . ?
C37 C38 1.405(7) . ?
C37 B1 1.623(8) . ?
C38 C39 1.385(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.501(8) . ?
C51 C50 1.487(7) . ?
C50 C49 1.377(7) . ?
C50 C52 1.387(7) . ?
C49 C47 1.395(7) . ?
C49 H49 0.9300 . ?
C47 C46 1.384(7) . ?
C47 C48 1.475(7) . ?
C46 C45 1.398(7) . ?
C46 H46 0.9300 . ?
C45 C52 1.391(7) . ?
C45 B1 1.635(7) . ?
C52 H52 0.9300 . ?
C42 C43 1.494(8) . ?
C66 C67 1.482(8) . ?
C53 C60 1.388(7) . ?
C53 C54 1.407(7) . ?
C53 B1 1.626(7) . ?
C60 C58 1.395(7) . ?
C60 H60 0.9300 . ?
C58 C59 1.491(8) . ?
C55 C54 1.392(7) . ?
C55 C56 1.486(8) . ?
C54 H54 0.9300 . ?
C17 C22 1.374(7) . ?
C17 C18 1.380(7) . ?
C22 C21 1.367(7) . ?
C21 C20 1.368(8) . ?
C20 C19 1.375(8) . ?
C19 C18 1.356(7) . ?
C35 C36 1.519(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C23 C28 1.374(7) . ?
C23 C24 1.394(7) . ?
C24 C25 1.372(8) . ?
C25 C26 1.371(9) . ?
C26 C27 1.364(9) . ?
C27 C28 1.372(7) . ?
C29 C34 1.378(7) . ?
C29 C30 1.386(7) . ?
C34 C33 1.383(7) . ?
C33 C32 1.350(7) . ?
C32 C31 1.369(7) . ?
C31 C30 1.365(7) . ?
C11 C12 1.378(7) . ?
C11 C16 1.389(7) . ?
C16 C15 1.376(7) . ?
C15 C14 1.379(7) . ?
C14 C13 1.371(7) . ?
C13 C12 1.381(7) . ?
N1 C1 1.337(6) . ?
N1 C5 1.343(6) . ?
C5 C4 1.362(8) . ?
C5 C6 1.468(7) . ?
C6 C7 1.382(7) . ?
C10 C9 1.366(7) . ?
C10 H10 0.9300 . ?
C9 C8 1.381(8) . ?
C9 H9 0.9300 . ?
C8 C7 1.372(7) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C3 C2 1.356(9) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C2 C1 1.373(8) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 78.57(15) . . ?
N2 Ru1 O1 89.12(16) . . ?
N1 Ru1 O1 78.76(15) . . ?
N2 Ru1 P2 89.76(11) . . ?
N1 Ru1 P2 98.73(12) . . ?
O1 Ru1 P2 177.42(11) . . ?
N2 Ru1 P1 100.28(11) . . ?
N1 Ru1 P1 175.69(11) . . ?
O1 Ru1 P1 97.09(11) . . ?
P2 Ru1 P1 85.39(4) . . ?
N2 Ru1 Cl1 167.87(11) . . ?
N1 Ru1 Cl1 91.83(10) . . ?
O1 Ru1 Cl1 81.68(12) . . ?
P2 Ru1 Cl1 99.11(3) . . ?
P1 Ru1 Cl1 88.74(3) . . ?
C35 P1 C17 108.4(2) . . ?
C35 P1 C11 101.6(2) . . ?
C17 P1 C11 98.3(2) . . ?
C35 P1 Ru1 109.32(15) . . ?
C17 P1 Ru1 113.36(15) . . ?
C11 P1 Ru1 124.40(15) . . ?
C36 P2 C23 107.6(2) . . ?
C36 P2 C29 98.3(2) . . ?
C23 P2 C29 97.1(2) . . ?
C36 P2 Ru1 110.49(15) . . ?
C23 P2 Ru1 113.65(15) . . ?
C29 P2 Ru1 127.40(15) . . ?
Ru1 O1 H300 109(5) . . ?
Ru1 O1 H301 132(5) . . ?
H300 O1 H301 98(6) . . ?
C61 C62 C63 122.5(5) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C37 C44 C42 121.8(5) . . ?
C37 C44 H44 119.1 . . ?
C42 C44 H44 119.1 . . ?
C39 C41 C42 117.8(5) . . ?
C39 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C66 C65 C63 118.7(5) . . ?
C66 C65 H65 120.6 . . ?
C63 C65 H65 120.6 . . ?
C66 C68 C61 121.2(5) . . ?
C66 C68 H68 119.4 . . ?
C61 C68 H68 119.4 . . ?
C55 C57 C58 118.1(5) . . ?
C55 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C10 N2 C6 117.8(4) . . ?
C10 N2 Ru1 127.4(3) . . ?
C6 N2 Ru1 114.8(3) . . ?
F44 C64 F42 116.7(7) . . ?
F44 C64 F43 101.0(8) . . ?
F42 C64 F43 95.7(6) . . ?
F44 C64 C63 116.2(5) . . ?
F42 C64 C63 113.8(6) . . ?
F43 C64 C63 110.1(6) . . ?
C65 C63 C62 120.3(5) . . ?
C65 C63 C64 120.3(5) . . ?
C62 C63 C64 119.2(5) . . ?
C62 C61 C68 116.1(4) . . ?
C62 C61 B1 120.3(4) . . ?
C68 C61 B1 123.4(4) . . ?
C44 C37 C38 115.3(5) . . ?
C44 C37 B1 122.7(5) . . ?
C38 C37 B1 121.8(4) . . ?
C39 C38 C37 122.7(5) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C41 C39 C38 120.7(5) . . ?
C41 C39 C40 119.0(5) . . ?
C38 C39 C40 120.3(5) . . ?
F21 C40 F22 106.9(5) . . ?
F21 C40 F23 107.4(4) . . ?
F22 C40 F23 105.5(4) . . ?
F21 C40 C39 113.1(4) . . ?
F22 C40 C39 112.3(5) . . ?
F23 C40 C39 111.2(5) . . ?
F27 C51 F29 106.7(4) . . ?
F27 C51 F28 105.5(4) . . ?
F29 C51 F28 105.9(4) . . ?
F27 C51 C50 113.1(4) . . ?
F29 C51 C50 112.9(4) . . ?
F28 C51 C50 112.1(4) . . ?
C49 C50 C52 121.0(5) . . ?
C49 C50 C51 119.9(4) . . ?
C52 C50 C51 119.1(4) . . ?
C50 C49 C47 118.0(4) . . ?
C50 C49 H49 121.0 . . ?
C47 C49 H49 121.0 . . ?
C46 C47 C49 120.3(4) . . ?
C46 C47 C48 121.2(4) . . ?
C49 C47 C48 118.5(4) . . ?
C47 C46 C45 122.7(4) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C52 C45 C46 115.6(4) . . ?
C52 C45 B1 122.8(4) . . ?
C46 C45 B1 121.0(4) . . ?
C50 C52 C45 122.4(4) . . ?
C50 C52 H52 118.8 . . ?
C45 C52 H52 118.8 . . ?
C41 C42 C44 121.5(5) . . ?
C41 C42 C43 120.6(6) . . ?
C44 C42 C43 117.8(6) . . ?
F24 C43 F25 105.5(7) . . ?
F24 C43 F26 106.5(6) . . ?
F25 C43 F26 105.8(7) . . ?
F24 C43 C42 114.1(7) . . ?
F25 C43 C42 112.8(5) . . ?
F26 C43 C42 111.5(6) . . ?
C65 C66 C68 121.1(5) . . ?
C65 C66 C67 119.1(5) . . ?
C68 C66 C67 119.9(5) . . ?
F39 C67 F40 106.0(5) . . ?
F39 C67 F41 105.7(4) . . ?
F40 C67 F41 105.3(4) . . ?
F39 C67 C66 114.5(4) . . ?
F40 C67 C66 112.7(4) . . ?
F41 C67 C66 112.0(5) . . ?
C60 C53 C54 116.3(4) . . ?
C60 C53 B1 124.0(5) . . ?
C54 C53 B1 119.5(4) . . ?
C53 C60 C58 122.2(5) . . ?
C53 C60 H60 118.9 . . ?
C58 C60 H60 118.9 . . ?
C57 C58 C60 120.7(5) . . ?
C57 C58 C59 119.3(5) . . ?
C60 C58 C59 120.0(5) . . ?
C57 C55 C54 121.2(5) . . ?
C57 C55 C56 118.4(5) . . ?
C54 C55 C56 120.3(5) . . ?
C55 C54 C53 121.5(5) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
F35 C56 F34 107.1(5) . . ?
F35 C56 F33 106.2(5) . . ?
F34 C56 F33 105.5(4) . . ?
F35 C56 C55 113.5(4) . . ?
F34 C56 C55 112.0(5) . . ?
F33 C56 C55 111.9(5) . . ?
F38 C59 F36 109.8(7) . . ?
F38 C59 F37 105.5(8) . . ?
F36 C59 F37 99.8(6) . . ?
F38 C59 C58 114.5(5) . . ?
F36 C59 C58 112.9(6) . . ?
F37 C59 C58 113.2(5) . . ?
F31 C48 F32 106.9(4) . . ?
F31 C48 F30 106.1(4) . . ?
F32 C48 F30 105.3(4) . . ?
F31 C48 C47 113.4(4) . . ?
F32 C48 C47 113.0(4) . . ?
F30 C48 C47 111.6(4) . . ?
C22 C17 C18 115.3(4) . . ?
C22 C17 P1 125.5(4) . . ?
C18 C17 P1 118.5(4) . . ?
F10 C22 C21 116.4(5) . . ?
F10 C22 C17 121.4(4) . . ?
C21 C22 C17 122.1(5) . . ?
F9 C21 C20 119.3(5) . . ?
F9 C21 C22 120.1(5) . . ?
C20 C21 C22 120.6(5) . . ?
F8 C20 C21 119.8(5) . . ?
F8 C20 C19 121.3(5) . . ?
C21 C20 C19 119.0(5) . . ?
F7 C19 C18 121.2(5) . . ?
F7 C19 C20 119.9(5) . . ?
C18 C19 C20 118.9(5) . . ?
F6 C18 C19 117.2(4) . . ?
F6 C18 C17 118.7(4) . . ?
C19 C18 C17 124.1(5) . . ?
C36 C35 P1 110.5(3) . . ?
C36 C35 H35A 109.6 . . ?
P1 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
P1 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 P2 113.2(3) . . ?
C35 C36 H36A 108.9 . . ?
P2 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
P2 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
C28 C23 C24 116.1(5) . . ?
C28 C23 P2 125.0(4) . . ?
C24 C23 P2 118.8(4) . . ?
F11 C24 C25 118.2(5) . . ?
F11 C24 C23 119.5(4) . . ?
C25 C24 C23 122.3(5) . . ?
F12 C25 C26 121.0(5) . . ?
F12 C25 C24 119.7(6) . . ?
C26 C25 C24 119.3(6) . . ?
F13 C26 C27 119.7(6) . . ?
F13 C26 C25 120.2(6) . . ?
C27 C26 C25 120.1(5) . . ?
F14 C27 C26 120.3(5) . . ?
F14 C27 C28 119.9(6) . . ?
C26 C27 C28 119.7(6) . . ?
F15 C28 C27 116.4(5) . . ?
F15 C28 C23 121.1(4) . . ?
C27 C28 C23 122.5(5) . . ?
C34 C29 C30 114.1(4) . . ?
C34 C29 P2 125.7(4) . . ?
C30 C29 P2 120.1(3) . . ?
F20 C34 C29 120.1(5) . . ?
F20 C34 C33 117.0(4) . . ?
C29 C34 C33 122.8(5) . . ?
F19 C33 C32 120.7(5) . . ?
F19 C33 C34 119.2(5) . . ?
C32 C33 C34 120.1(5) . . ?
F18 C32 C33 120.6(5) . . ?
F18 C32 C31 120.0(4) . . ?
C33 C32 C31 119.4(5) . . ?
F17 C31 C30 121.5(4) . . ?
F17 C31 C32 119.2(4) . . ?
C30 C31 C32 119.3(4) . . ?
F16 C30 C31 116.3(4) . . ?
F16 C30 C29 119.8(4) . . ?
C31 C30 C29 124.0(4) . . ?
C12 C11 C16 115.4(4) . . ?
C12 C11 P1 124.5(3) . . ?
C16 C11 P1 119.9(4) . . ?
F5 C16 C15 116.9(4) . . ?
F5 C16 C11 120.3(4) . . ?
C15 C16 C11 122.8(5) . . ?
F4 C15 C16 120.5(5) . . ?
F4 C15 C14 119.8(5) . . ?
C16 C15 C14 119.7(5) . . ?
F3 C14 C13 120.5(5) . . ?
F3 C14 C15 120.1(5) . . ?
C13 C14 C15 119.4(4) . . ?
F2 C13 C14 120.5(4) . . ?
F2 C13 C12 120.0(4) . . ?
C14 C13 C12 119.5(5) . . ?
F1 C12 C11 120.6(4) . . ?
F1 C12 C13 116.1(4) . . ?
C11 C12 C13 123.3(4) . . ?
C1 N1 C5 118.7(4) . . ?
C1 N1 Ru1 126.2(3) . . ?
C5 N1 Ru1 114.6(3) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.3(5) . . ?
N2 C6 C7 120.6(5) . . ?
N2 C6 C5 116.6(4) . . ?
C7 C6 C5 122.7(5) . . ?
N2 C10 C9 124.1(5) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C7 C8 C9 118.7(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C37 B1 C53 113.1(4) . . ?
C37 B1 C45 104.4(4) . . ?
C53 B1 C45 111.6(4) . . ?
C37 B1 C61 110.6(4) . . ?
C53 B1 C61 104.3(4) . . ?
C45 B1 C61 112.9(4) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.321
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 936518'
#######################################################################
#
#                 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_10a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 F23 N2 O6 P3 Ru S'
_chemical_formula_sum            'C42 H32 F23 N2 O6 P3 Ru S'
_chemical_formula_weight         1323.74

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   35.246(5)
_cell_length_b                   13.157(5)
_cell_length_c                   23.854(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.195(10)
_cell_angle_gamma                90.00
_cell_volume                     9839(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41892
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9667
_reflns_number_gt                7107
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.
 The triflate ion was modeled. 
 Now there are two positions for the CF3 group both with 0.5 occupancies 
 i.e. C(38), F(21), F(22), F(23A)  and C(38A), F(21A), F(23), F(22A)
 here F21 and F21A are merged using EXYZ and EADP restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1136P)²+53.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9667
_refine_ls_number_parameters     679
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.152
_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 -0.120439(15) 0.15645(4) 0.35924(2) 0.03023(14) Uani 1 1 d . . .
P1 P -0.14492(5) 0.20777(12) 0.42955(7) 0.0307(3) Uani 1 1 d . . .
P2 P -0.07600(5) 0.28952(12) 0.40081(7) 0.0329(3) Uani 1 1 d . . .
P3 P -0.08189(5) 0.06422(14) 0.31668(8) 0.0393(4) Uani 1 1 d . . .
F1 F -0.07338(15) 0.1283(3) 0.55754(19) 0.0592(12) Uani 1 1 d . . .
F2 F -0.07782(19) -0.0175(4) 0.6313(2) 0.0833(17) Uani 1 1 d . . .
F3 F -0.1501(2) -0.1238(5) 0.5980(3) 0.099(2) Uani 1 1 d . . .
F4 F -0.21890(16) -0.0909(3) 0.4818(3) 0.0682(14) Uani 1 1 d . . .
F5 F -0.21633(13) 0.0580(3) 0.4089(2) 0.0455(9) Uani 1 1 d . . .
F6 F -0.17269(14) 0.2975(3) 0.52575(18) 0.0500(10) Uani 1 1 d . . .
F7 F -0.24673(15) 0.3792(3) 0.5063(2) 0.0528(10) Uani 1 1 d . . .
F8 F -0.31403(14) 0.3798(3) 0.3897(2) 0.0583(11) Uani 1 1 d . . .
F9 F -0.30612(12) 0.2946(3) 0.2916(2) 0.0530(11) Uani 1 1 d . . .
F10 F -0.23061(12) 0.2215(3) 0.30852(17) 0.0433(9) Uani 1 1 d . . .
F11 F -0.01770(11) 0.4814(3) 0.43711(18) 0.0440(9) Uani 1 1 d . . .
F12 F -0.03777(14) 0.6752(3) 0.4097(2) 0.0601(12) Uani 1 1 d . . .
F13 F -0.11910(15) 0.7320(4) 0.3382(3) 0.0756(15) Uani 1 1 d . . .
F14 F -0.18247(13) 0.5896(3) 0.2941(2) 0.0595(12) Uani 1 1 d . . .
F15 F -0.16435(11) 0.3948(3) 0.32221(18) 0.0409(9) Uani 1 1 d . . .
F16 F 0.00138(18) 0.1662(4) 0.4951(3) 0.0748(15) Uani 1 1 d . . .
F17 F 0.0766(2) 0.1431(6) 0.4986(4) 0.143(4) Uani 1 1 d . . .
F18 F 0.0929(3) 0.2378(12) 0.4031(8) 0.270(9) Uani 1 1 d . . .
F19 F 0.0361(3) 0.3506(6) 0.3209(5) 0.134(3) Uani 1 1 d . . .
F20 F -0.0402(2) 0.3766(4) 0.3154(3) 0.0757(15) Uani 1 1 d . . .
N1 N -0.16392(15) 0.0333(4) 0.3292(2) 0.0318(11) Uani 1 1 d . . .
N2 N -0.16524(17) 0.1954(4) 0.2628(2) 0.0352(12) Uani 1 1 d . . .
C1 C -0.1456(2) 0.1029(4) 0.4811(3) 0.0345(14) Uani 1 1 d . . .
C2 C -0.1815(2) 0.0431(5) 0.4636(3) 0.0404(15) Uani 1 1 d . . .
C3 C -0.1836(3) -0.0356(5) 0.5009(4) 0.0512(19) Uani 1 1 d . . .
C4 C -0.1488(3) -0.0540(6) 0.5588(4) 0.056(2) Uani 1 1 d . . .
C5 C -0.1123(3) 0.0022(6) 0.5761(4) 0.061(2) Uani 1 1 d . . .
C6 C -0.1104(3) 0.0790(5) 0.5381(3) 0.0463(17) Uani 1 1 d . . .
C7 C -0.1976(2) 0.2631(4) 0.4163(3) 0.0340(13) Uani 1 1 d . . .
C8 C -0.2329(2) 0.2633(5) 0.3585(3) 0.0369(14) Uani 1 1 d . . .
C9 C -0.2720(2) 0.3015(5) 0.3485(3) 0.0397(15) Uani 1 1 d . . .
C10 C -0.2761(2) 0.3422(5) 0.3985(4) 0.0419(16) Uani 1 1 d . . .
C11 C -0.2424(3) 0.3418(5) 0.4568(4) 0.0437(17) Uani 1 1 d . . .
C12 C -0.2042(2) 0.3018(5) 0.4656(3) 0.0366(14) Uani 1 1 d . . .
C13 C -0.0896(2) 0.4259(5) 0.3775(3) 0.0351(14) Uani 1 1 d . . .
C14 C -0.0592(2) 0.5027(5) 0.3998(3) 0.0382(15) Uani 1 1 d . . .
C15 C -0.0687(2) 0.6041(5) 0.3866(3) 0.0465(17) Uani 1 1 d . . .
C16 C -0.1105(2) 0.6340(5) 0.3501(4) 0.0484(18) Uani 1 1 d . . .
C17 C -0.1415(2) 0.5623(6) 0.3291(4) 0.0462(17) Uani 1 1 d . . .
C18 C -0.1312(2) 0.4602(5) 0.3430(3) 0.0351(14) Uani 1 1 d . . .
C19 C -0.0223(2) 0.2790(6) 0.4062(4) 0.052(2) Uani 1 1 d . . .
C20 C 0.0097(2) 0.2171(6) 0.4541(5) 0.063(3) Uani 1 1 d . . .
C21 C 0.0482(3) 0.2041(9) 0.4531(6) 0.090(4) Uani 1 1 d . . .
C22 C 0.0584(3) 0.2476(10) 0.4133(8) 0.093(4) Uani 1 1 d . . .
C23 C 0.0290(4) 0.3062(9) 0.3663(7) 0.090(4) Uani 1 1 d . . .
C24 C -0.0115(3) 0.3201(7) 0.3634(5) 0.064(2) Uani 1 1 d . . .
C25 C -0.1600(2) -0.0508(5) 0.3640(3) 0.0369(14) Uani 1 1 d . . .
H25 H -0.1351 -0.0608 0.4012 0.044 Uiso 1 1 calc R . .
C26 C -0.1923(2) -0.1223(5) 0.3455(4) 0.0456(17) Uani 1 1 d . . .
H26 H -0.1890 -0.1799 0.3699 0.055 Uiso 1 1 calc R . .
C27 C -0.2291(2) -0.1073(6) 0.2907(4) 0.0485(18) Uani 1 1 d . . .
H27 H -0.2517 -0.1527 0.2788 0.058 Uiso 1 1 calc R . .
C28 C -0.2324(2) -0.0251(5) 0.2537(3) 0.0432(16) Uani 1 1 d . . .
H28 H -0.2568 -0.0156 0.2157 0.052 Uiso 1 1 calc R . .
C29 C -0.1991(2) 0.0441(5) 0.2733(3) 0.0366(14) Uani 1 1 d . . .
C30 C -0.1986(2) 0.1311(5) 0.2350(3) 0.0348(14) Uani 1 1 d . . .
C31 C -0.2287(2) 0.1435(6) 0.1720(3) 0.0457(17) Uani 1 1 d . . .
H31 H -0.2513 0.0982 0.1531 0.055 Uiso 1 1 calc R . .
C32 C -0.2243(3) 0.2240(7) 0.1382(3) 0.056(2) Uani 1 1 d . . .
H32 H -0.2445 0.2350 0.0967 0.067 Uiso 1 1 calc R . .
C33 C -0.1895(3) 0.2881(7) 0.1666(4) 0.056(2) Uani 1 1 d . . .
H33 H -0.1856 0.3415 0.1443 0.067 Uiso 1 1 calc R . .
C34 C -0.1611(2) 0.2712(6) 0.2281(3) 0.0446(16) Uani 1 1 d . . .
H34 H -0.1378 0.3143 0.2471 0.053 Uiso 1 1 calc R . .
C35 C -0.0391(3) -0.0134(9) 0.3723(4) 0.086(4) Uani 1 1 d . . .
H35A H -0.0191 0.0287 0.4055 0.129 Uiso 1 1 calc R . .
H35B H -0.0250 -0.0467 0.3512 0.129 Uiso 1 1 calc R . .
H35C H -0.0505 -0.0635 0.3898 0.129 Uiso 1 1 calc R . .
C36 C -0.1138(3) -0.0306(6) 0.2583(4) 0.059(2) Uani 1 1 d . . .
H36A H -0.1375 0.0021 0.2242 0.089 Uiso 1 1 calc R . .
H36B H -0.1243 -0.0799 0.2775 0.089 Uiso 1 1 calc R . .
H36C H -0.0965 -0.0640 0.2423 0.089 Uiso 1 1 calc R . .
C37 C -0.0583(4) 0.1275(8) 0.2717(5) 0.076(3) Uani 1 1 d . . .
H37A H -0.0781 0.1761 0.2434 0.115 Uiso 1 1 calc R . .
H37B H -0.0517 0.0779 0.2479 0.115 Uiso 1 1 calc R . .
H37C H -0.0326 0.1618 0.3002 0.115 Uiso 1 1 calc R . .
C39 C -0.1086(2) 0.3070(5) 0.4827(3) 0.0394(15) Uani 1 1 d . . .
H39A H -0.1216 0.3733 0.4691 0.047 Uiso 1 1 calc R . .
H39B H -0.1047 0.2957 0.5252 0.047 Uiso 1 1 calc R . .
C40 C -0.0657(2) 0.3056(6) 0.4828(3) 0.0413(15) Uani 1 1 d . . .
H40A H -0.0484 0.2499 0.5084 0.050 Uiso 1 1 calc R . .
H40B H -0.0506 0.3688 0.4998 0.050 Uiso 1 1 calc R . .
S1 S -0.15195(6) 0.40898(14) -0.03314(10) 0.0506(5) Uani 1 1 d D . .
C38 C -0.1679(4) 0.3995(6) 0.0274(4) 0.068(5) Uiso 0.50 1 d PD A 1
F21 F -0.1701(2) 0.4934(5) 0.0521(4) 0.114(2) Uiso 0.50 1 d PD A 1
F22 F -0.1413(3) 0.3538(7) 0.0846(5) 0.067(3) Uiso 0.50 1 d PD A 1
F23A F -0.2068(4) 0.3521(11) 0.0115(7) 0.109(4) Uiso 0.50 1 d PD A 1
C38A C -0.1799(3) 0.4087(7) 0.0131(5) 0.081(7) Uiso 0.50 1 d PD A 2
F21A F -0.1701(2) 0.4934(5) 0.0521(4) 0.114(2) Uiso 0.50 1 d P A 2
F22A F -0.1743(5) 0.3145(9) 0.0426(7) 0.109(4) Uiso 0.50 1 d PD A 2
F23 F -0.2237(3) 0.4158(9) -0.0245(5) 0.076(3) Uiso 0.50 1 d PD A 2
O1 O -0.17748(19) 0.4846(5) -0.0772(3) 0.0677(16) Uani 1 1 d . A .
O2 O -0.10885(19) 0.4372(5) 0.0032(3) 0.0763(18) Uani 1 1 d . A .
O3 O -0.1583(3) 0.3079(5) -0.0565(4) 0.095(2) Uani 1 1 d . A .
H1 H -0.087(2) 0.109(5) 0.422(3) 0.044(19) Uiso 1 1 d . . .
O5 O -0.0300(4) 0.3920(10) 0.6521(6) 0.071(3) Uiso 0.50 1 d P . .
O6 O -0.0913(6) 0.2939(15) 0.6708(9) 0.116(6) Uiso 0.50 1 d P . .
O7 O 0.0000 -0.1380(17) 0.2500 0.199(8) Uiso 1 2 d S . .
O100 O -0.1008(3) 0.5244(7) 0.2154(5) 0.117(3) Uiso 1 1 d . . .
C101 C -0.1388(5) 0.600(2) 0.1825(12) 0.208(10) Uiso 1 1 d D . .
C102 C -0.1846(4) 0.5592(10) 0.1658(6) 0.100(4) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.118(5) . ?
Ru1 N2 2.174(5) . ?
Ru1 P2 2.2544(17) . ?
Ru1 P1 2.3101(16) . ?
Ru1 P3 2.3685(17) . ?
Ru1 H1 1.55(7) . ?
P1 C1 1.854(6) . ?
P1 C39 1.861(6) . ?
P1 C7 1.882(6) . ?
P2 C40 1.831(6) . ?
P2 C19 1.842(7) . ?
P2 C13 1.874(7) . ?
P3 C35 1.803(9) . ?
P3 C36 1.826(7) . ?
P3 C37 1.832(8) . ?
F1 C6 1.336(9) . ?
F2 C5 1.347(9) . ?
F3 C4 1.326(9) . ?
F4 C3 1.331(9) . ?
F5 C2 1.335(8) . ?
F6 C12 1.356(8) . ?
F7 C11 1.353(8) . ?
F8 C10 1.350(8) . ?
F9 C9 1.343(8) . ?
F10 C8 1.348(7) . ?
F11 C14 1.348(7) . ?
F12 C15 1.349(8) . ?
F13 C16 1.325(8) . ?
F14 C17 1.344(8) . ?
F15 C18 1.350(7) . ?
F16 C20 1.323(12) . ?
F17 C21 1.353(14) . ?
F18 C22 1.350(14) . ?
F19 C23 1.352(15) . ?
F20 C24 1.352(11) . ?
N1 C29 1.350(8) . ?
N1 C25 1.351(8) . ?
N2 C34 1.345(9) . ?
N2 C30 1.352(8) . ?
C1 C2 1.383(10) . ?
C1 C6 1.395(10) . ?
C2 C3 1.389(10) . ?
C3 C4 1.386(12) . ?
C4 C5 1.373(13) . ?
C5 C6 1.379(10) . ?
C7 C8 1.370(9) . ?
C7 C12 1.396(9) . ?
C8 C9 1.381(9) . ?
C9 C10 1.373(10) . ?
C10 C11 1.354(11) . ?
C11 C12 1.368(10) . ?
C13 C18 1.390(9) . ?
C13 C14 1.390(9) . ?
C14 C15 1.377(10) . ?
C15 C16 1.380(11) . ?
C16 C17 1.356(10) . ?
C17 C18 1.391(10) . ?
C19 C24 1.354(12) . ?
C19 C20 1.436(12) . ?
C20 C21 1.381(14) . ?
C21 C22 1.292(18) . ?
C22 C23 1.367(18) . ?
C23 C24 1.410(13) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.470(9) . ?
C30 C31 1.397(9) . ?
C31 C32 1.382(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.514(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
S1 O2 1.412(6) . ?
S1 O3 1.420(6) . ?
S1 O1 1.428(6) . ?
S1 C38 1.778(7) . ?
S1 C38A 1.784(7) . ?
C38 F21 1.386(5) . ?
C38 F22 1.390(5) . ?
C38 F23A 1.391(5) . ?
C38A F23 1.389(5) . ?
C38A F22A 1.393(5) . ?
O100 C101 1.56(3) . ?
C101 C102 1.571(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 76.1(2) . . ?
N1 Ru1 P2 173.24(14) . . ?
N2 Ru1 P2 107.76(14) . . ?
N1 Ru1 P1 90.96(13) . . ?
N2 Ru1 P1 111.56(14) . . ?
P2 Ru1 P1 82.45(6) . . ?
N1 Ru1 P3 86.04(13) . . ?
N2 Ru1 P3 87.07(14) . . ?
P2 Ru1 P3 99.62(6) . . ?
P1 Ru1 P3 159.84(6) . . ?
N1 Ru1 H1 97(3) . . ?
N2 Ru1 H1 169(3) . . ?
P2 Ru1 H1 80(3) . . ?
P1 Ru1 H1 77(3) . . ?
P3 Ru1 H1 84(3) . . ?
C1 P1 C39 106.4(3) . . ?
C1 P1 C7 95.1(3) . . ?
C39 P1 C7 99.3(3) . . ?
C1 P1 Ru1 112.66(18) . . ?
C39 P1 Ru1 109.4(2) . . ?
C7 P1 Ru1 131.15(19) . . ?
C40 P2 C19 103.7(3) . . ?
C40 P2 C13 96.1(3) . . ?
C19 P2 C13 102.0(3) . . ?
C40 P2 Ru1 108.6(2) . . ?
C19 P2 Ru1 117.2(2) . . ?
C13 P2 Ru1 125.5(2) . . ?
C35 P3 C36 101.0(5) . . ?
C35 P3 C37 103.7(5) . . ?
C36 P3 C37 98.7(4) . . ?
C35 P3 Ru1 115.2(3) . . ?
C36 P3 Ru1 113.8(2) . . ?
C37 P3 Ru1 121.4(3) . . ?
C29 N1 C25 118.9(5) . . ?
C29 N1 Ru1 116.7(4) . . ?
C25 N1 Ru1 124.3(4) . . ?
C34 N2 C30 118.4(6) . . ?
C34 N2 Ru1 126.5(5) . . ?
C30 N2 Ru1 114.9(4) . . ?
C2 C1 C6 116.7(6) . . ?
C2 C1 P1 120.6(5) . . ?
C6 C1 P1 122.7(5) . . ?
F5 C2 C1 121.2(6) . . ?
F5 C2 C3 116.1(7) . . ?
C1 C2 C3 122.7(7) . . ?
F4 C3 C4 120.5(7) . . ?
F4 C3 C2 120.3(8) . . ?
C4 C3 C2 119.2(7) . . ?
F3 C4 C5 119.3(8) . . ?
F3 C4 C3 121.6(8) . . ?
C5 C4 C3 119.0(7) . . ?
F2 C5 C4 119.5(7) . . ?
F2 C5 C6 119.3(8) . . ?
C4 C5 C6 121.1(8) . . ?
F1 C6 C5 117.5(7) . . ?
F1 C6 C1 121.3(6) . . ?
C5 C6 C1 121.2(8) . . ?
C8 C7 C12 115.0(6) . . ?
C8 C7 P1 122.9(5) . . ?
C12 C7 P1 122.0(5) . . ?
F10 C8 C7 119.6(6) . . ?
F10 C8 C9 117.0(6) . . ?
C7 C8 C9 123.3(6) . . ?
F9 C9 C10 120.2(6) . . ?
F9 C9 C8 120.8(6) . . ?
C10 C9 C8 118.9(7) . . ?
F8 C10 C11 120.2(6) . . ?
F8 C10 C9 119.8(7) . . ?
C11 C10 C9 120.0(6) . . ?
C10 C11 F7 120.0(6) . . ?
C10 C11 C12 119.9(6) . . ?
F7 C11 C12 120.1(7) . . ?
F6 C12 C11 116.8(6) . . ?
F6 C12 C7 120.4(6) . . ?
C11 C12 C7 122.7(6) . . ?
C18 C13 C14 114.2(6) . . ?
C18 C13 P2 123.0(5) . . ?
C14 C13 P2 122.3(5) . . ?
F11 C14 C15 115.5(6) . . ?
F11 C14 C13 121.0(6) . . ?
C15 C14 C13 123.5(6) . . ?
F12 C15 C14 120.7(7) . . ?
F12 C15 C16 119.4(6) . . ?
C14 C15 C16 120.0(6) . . ?
F13 C16 C17 122.0(7) . . ?
F13 C16 C15 119.1(7) . . ?
C17 C16 C15 118.8(7) . . ?
F14 C17 C16 120.0(7) . . ?
F14 C17 C18 119.7(6) . . ?
C16 C17 C18 120.3(7) . . ?
F15 C18 C13 120.8(6) . . ?
F15 C18 C17 116.1(6) . . ?
C13 C18 C17 123.1(6) . . ?
C24 C19 C20 115.9(8) . . ?
C24 C19 P2 123.4(7) . . ?
C20 C19 P2 120.4(7) . . ?
F16 C20 C21 120.1(10) . . ?
F16 C20 C19 121.1(7) . . ?
C21 C20 C19 118.5(11) . . ?
C22 C21 F17 120.1(11) . . ?
C22 C21 C20 124.4(12) . . ?
F17 C21 C20 115.5(14) . . ?
C21 C22 F18 131.7(16) . . ?
C21 C22 C23 119.4(10) . . ?
F18 C22 C23 108.3(16) . . ?
F19 C23 C22 123.5(11) . . ?
F19 C23 C24 117.5(13) . . ?
C22 C23 C24 119.0(12) . . ?
F20 C24 C19 119.9(8) . . ?
F20 C24 C23 117.5(10) . . ?
C19 C24 C23 122.6(11) . . ?
N1 C25 C26 121.5(6) . . ?
N1 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 119.5(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.5(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N1 C29 C28 121.2(6) . . ?
N1 C29 C30 115.4(5) . . ?
C28 C29 C30 123.3(6) . . ?
N2 C30 C31 121.1(6) . . ?
N2 C30 C29 115.9(5) . . ?
C31 C30 C29 122.8(6) . . ?
C32 C31 C30 119.0(7) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 118.6(7) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
N2 C34 C33 123.4(7) . . ?
N2 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P3 C36 H36A 109.5 . . ?
P3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P3 C37 H37A 109.5 . . ?
P3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C39 P1 111.6(5) . . ?
C40 C39 H39A 109.3 . . ?
P1 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
P1 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 P2 106.8(4) . . ?
C39 C40 H40A 110.4 . . ?
P2 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
P2 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O2 S1 O3 114.8(5) . . ?
O2 S1 O1 114.1(4) . . ?
O3 S1 O1 115.5(5) . . ?
O2 S1 C38 99.9(5) . . ?
O3 S1 C38 101.6(4) . . ?
O1 S1 C38 108.7(4) . . ?
O2 S1 C38A 111.4(5) . . ?
O3 S1 C38A 102.0(4) . . ?
O1 S1 C38A 96.7(5) . . ?
C38 S1 C38A 13.6(5) . . ?
F21 C38 F22 96.4(7) . . ?
F21 C38 F23A 106.0(9) . . ?
F22 C38 F23A 102.2(10) . . ?
F21 C38 S1 112.5(6) . . ?
F22 C38 S1 120.4(8) . . ?
F23A C38 S1 116.6(9) . . ?
F23 C38A F22A 104.2(10) . . ?
F23 C38A S1 111.4(8) . . ?
F22A C38A S1 108.9(8) . . ?
O100 C101 C102 117.4(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C1 51.3(3) . . . . ?
N2 Ru1 P1 C1 126.6(3) . . . . ?
P2 Ru1 P1 C1 -127.2(2) . . . . ?
P3 Ru1 P1 C1 -29.8(2) . . . . ?
N1 Ru1 P1 C39 169.4(3) . . . . ?
N2 Ru1 P1 C39 -115.2(3) . . . . ?
P2 Ru1 P1 C39 -9.1(2) . . . . ?
P3 Ru1 P1 C39 88.3(2) . . . . ?
N1 Ru1 P1 C7 -68.3(3) . . . . ?
N2 Ru1 P1 C7 7.1(3) . . . . ?
P2 Ru1 P1 C7 113.2(2) . . . . ?
P3 Ru1 P1 C7 -149.4(2) . . . . ?
N1 Ru1 P2 C40 17.3(12) . . . . ?
N2 Ru1 P2 C40 140.8(3) . . . . ?
P1 Ru1 P2 C40 30.5(2) . . . . ?
P3 Ru1 P2 C40 -129.2(2) . . . . ?
N1 Ru1 P2 C19 134.4(12) . . . . ?
N2 Ru1 P2 C19 -102.2(3) . . . . ?
P1 Ru1 P2 C19 147.5(3) . . . . ?
P3 Ru1 P2 C19 -12.2(3) . . . . ?
N1 Ru1 P2 C13 -94.8(12) . . . . ?
N2 Ru1 P2 C13 28.7(3) . . . . ?
P1 Ru1 P2 C13 -81.6(2) . . . . ?
P3 Ru1 P2 C13 118.7(2) . . . . ?
N1 Ru1 P3 C35 -94.9(5) . . . . ?
N2 Ru1 P3 C35 -171.1(5) . . . . ?
P2 Ru1 P3 C35 81.3(5) . . . . ?
P1 Ru1 P3 C35 -13.0(5) . . . . ?
N1 Ru1 P3 C36 21.0(4) . . . . ?
N2 Ru1 P3 C36 -55.2(4) . . . . ?
P2 Ru1 P3 C36 -162.7(3) . . . . ?
P1 Ru1 P3 C36 103.0(3) . . . . ?
N1 Ru1 P3 C37 138.6(4) . . . . ?
N2 Ru1 P3 C37 62.4(4) . . . . ?
P2 Ru1 P3 C37 -45.2(4) . . . . ?
P1 Ru1 P3 C37 -139.5(4) . . . . ?
N2 Ru1 N1 C29 -9.2(4) . . . . ?
P2 Ru1 N1 C29 115.9(11) . . . . ?
P1 Ru1 N1 C29 102.8(4) . . . . ?
P3 Ru1 N1 C29 -97.1(4) . . . . ?
N2 Ru1 N1 C25 175.5(5) . . . . ?
P2 Ru1 N1 C25 -59.4(14) . . . . ?
P1 Ru1 N1 C25 -72.5(5) . . . . ?
P3 Ru1 N1 C25 87.6(5) . . . . ?
N1 Ru1 N2 C34 -169.7(6) . . . . ?
P2 Ru1 N2 C34 16.1(6) . . . . ?
P1 Ru1 N2 C34 104.9(5) . . . . ?
P3 Ru1 N2 C34 -83.0(5) . . . . ?
N1 Ru1 N2 C30 5.3(4) . . . . ?
P2 Ru1 N2 C30 -168.9(4) . . . . ?
P1 Ru1 N2 C30 -80.1(4) . . . . ?
P3 Ru1 N2 C30 91.9(4) . . . . ?
C39 P1 C1 C2 149.3(5) . . . . ?
C7 P1 C1 C2 48.0(5) . . . . ?
Ru1 P1 C1 C2 -90.9(5) . . . . ?
C39 P1 C1 C6 -31.7(6) . . . . ?
C7 P1 C1 C6 -133.0(6) . . . . ?
Ru1 P1 C1 C6 88.1(5) . . . . ?
C6 C1 C2 F5 -178.0(6) . . . . ?
P1 C1 C2 F5 1.0(8) . . . . ?
C6 C1 C2 C3 1.6(9) . . . . ?
P1 C1 C2 C3 -179.4(5) . . . . ?
F5 C2 C3 F4 -0.3(9) . . . . ?
C1 C2 C3 F4 -179.9(6) . . . . ?
F5 C2 C3 C4 -178.7(6) . . . . ?
C1 C2 C3 C4 1.7(10) . . . . ?
F4 C3 C4 F3 -2.8(11) . . . . ?
C2 C3 C4 F3 175.6(7) . . . . ?
F4 C3 C4 C5 177.8(7) . . . . ?
C2 C3 C4 C5 -3.8(11) . . . . ?
F3 C4 C5 F2 2.9(12) . . . . ?
C3 C4 C5 F2 -177.7(7) . . . . ?
F3 C4 C5 C6 -176.6(7) . . . . ?
C3 C4 C5 C6 2.8(12) . . . . ?
F2 C5 C6 F1 2.1(11) . . . . ?
C4 C5 C6 F1 -178.3(7) . . . . ?
F2 C5 C6 C1 -179.0(7) . . . . ?
C4 C5 C6 C1 0.6(12) . . . . ?
C2 C1 C6 F1 176.1(6) . . . . ?
P1 C1 C6 F1 -2.9(9) . . . . ?
C2 C1 C6 C5 -2.7(10) . . . . ?
P1 C1 C6 C5 178.3(6) . . . . ?
C1 P1 C7 C8 -113.9(6) . . . . ?
C39 P1 C7 C8 138.5(6) . . . . ?
Ru1 P1 C7 C8 12.4(7) . . . . ?
C1 P1 C7 C12 62.4(6) . . . . ?
C39 P1 C7 C12 -45.2(6) . . . . ?
Ru1 P1 C7 C12 -171.3(4) . . . . ?
C12 C7 C8 F10 -175.8(5) . . . . ?
P1 C7 C8 F10 0.8(8) . . . . ?
C12 C7 C8 C9 1.8(9) . . . . ?
P1 C7 C8 C9 178.4(5) . . . . ?
F10 C8 C9 F9 1.4(9) . . . . ?
C7 C8 C9 F9 -176.2(6) . . . . ?
F10 C8 C9 C10 178.2(6) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
F9 C9 C10 F8 -3.1(10) . . . . ?
C8 C9 C10 F8 -180.0(6) . . . . ?
F9 C9 C10 C11 175.0(6) . . . . ?
C8 C9 C10 C11 -1.9(10) . . . . ?
F8 C10 C11 F7 0.0(10) . . . . ?
C9 C10 C11 F7 -178.1(6) . . . . ?
F8 C10 C11 C12 178.8(6) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C10 C11 C12 F6 -175.6(6) . . . . ?
F7 C11 C12 F6 3.1(9) . . . . ?
C10 C11 C12 C7 1.9(10) . . . . ?
F7 C11 C12 C7 -179.3(6) . . . . ?
C8 C7 C12 F6 174.4(6) . . . . ?
P1 C7 C12 F6 -2.2(8) . . . . ?
C8 C7 C12 C11 -3.1(9) . . . . ?
P1 C7 C12 C11 -179.7(5) . . . . ?
C40 P2 C13 C18 -102.3(6) . . . . ?
C19 P2 C13 C18 152.2(6) . . . . ?
Ru1 P2 C13 C18 15.7(6) . . . . ?
C40 P2 C13 C14 69.7(6) . . . . ?
C19 P2 C13 C14 -35.8(6) . . . . ?
Ru1 P2 C13 C14 -172.3(4) . . . . ?
C18 C13 C14 F11 176.1(5) . . . . ?
P2 C13 C14 F11 3.5(9) . . . . ?
C18 C13 C14 C15 -3.2(10) . . . . ?
P2 C13 C14 C15 -175.8(6) . . . . ?
F11 C14 C15 F12 0.7(10) . . . . ?
C13 C14 C15 F12 -180.0(6) . . . . ?
F11 C14 C15 C16 -178.4(6) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
F12 C15 C16 F13 0.4(12) . . . . ?
C14 C15 C16 F13 179.5(7) . . . . ?
F12 C15 C16 C17 -177.6(7) . . . . ?
C14 C15 C16 C17 1.5(12) . . . . ?
F13 C16 C17 F14 1.3(12) . . . . ?
C15 C16 C17 F14 179.2(7) . . . . ?
F13 C16 C17 C18 -179.4(7) . . . . ?
C15 C16 C17 C18 -1.5(12) . . . . ?
C14 C13 C18 F15 -175.2(5) . . . . ?
P2 C13 C18 F15 -2.7(9) . . . . ?
C14 C13 C18 C17 3.3(10) . . . . ?
P2 C13 C18 C17 175.8(5) . . . . ?
F14 C17 C18 F15 -3.1(10) . . . . ?
C16 C17 C18 F15 177.5(7) . . . . ?
F14 C17 C18 C13 178.3(6) . . . . ?
C16 C17 C18 C13 -1.0(11) . . . . ?
C40 P2 C19 C24 -142.3(7) . . . . ?
C13 P2 C19 C24 -42.9(7) . . . . ?
Ru1 P2 C19 C24 98.1(7) . . . . ?
C40 P2 C19 C20 43.7(7) . . . . ?
C13 P2 C19 C20 143.1(6) . . . . ?
Ru1 P2 C19 C20 -75.9(6) . . . . ?
C24 C19 C20 F16 -174.1(7) . . . . ?
P2 C19 C20 F16 0.3(10) . . . . ?
C24 C19 C20 C21 -0.1(11) . . . . ?
P2 C19 C20 C21 174.3(6) . . . . ?
F16 C20 C21 C22 177.3(10) . . . . ?
C19 C20 C21 C22 3.2(15) . . . . ?
F16 C20 C21 F17 -4.4(12) . . . . ?
C19 C20 C21 F17 -178.5(7) . . . . ?
F17 C21 C22 F18 7(2) . . . . ?
C20 C21 C22 F18 -174.7(11) . . . . ?
F17 C21 C22 C23 177.7(9) . . . . ?
C20 C21 C22 C23 -4.1(17) . . . . ?
C21 C22 C23 F19 -176.7(10) . . . . ?
F18 C22 C23 F19 -4.1(15) . . . . ?
C21 C22 C23 C24 1.8(16) . . . . ?
F18 C22 C23 C24 174.5(10) . . . . ?
C20 C19 C24 F20 177.8(7) . . . . ?
P2 C19 C24 F20 3.6(12) . . . . ?
C20 C19 C24 C23 -1.9(13) . . . . ?
P2 C19 C24 C23 -176.2(7) . . . . ?
F19 C23 C24 F20 0.1(14) . . . . ?
C22 C23 C24 F20 -178.6(9) . . . . ?
F19 C23 C24 C19 179.8(8) . . . . ?
C22 C23 C24 C19 1.2(15) . . . . ?
C29 N1 C25 C26 -4.0(9) . . . . ?
Ru1 N1 C25 C26 171.2(5) . . . . ?
N1 C25 C26 C27 -0.2(10) . . . . ?
C25 C26 C27 C28 3.5(11) . . . . ?
C26 C27 C28 C29 -2.5(11) . . . . ?
C25 N1 C29 C28 5.0(9) . . . . ?
Ru1 N1 C29 C28 -170.5(5) . . . . ?
C25 N1 C29 C30 -172.9(5) . . . . ?
Ru1 N1 C29 C30 11.6(7) . . . . ?
C27 C28 C29 N1 -1.8(10) . . . . ?
C27 C28 C29 C30 176.0(6) . . . . ?
C34 N2 C30 C31 -1.1(9) . . . . ?
Ru1 N2 C30 C31 -176.5(5) . . . . ?
C34 N2 C30 C29 174.3(6) . . . . ?
Ru1 N2 C30 C29 -1.1(7) . . . . ?
N1 C29 C30 N2 -6.8(8) . . . . ?
C28 C29 C30 N2 175.4(6) . . . . ?
N1 C29 C30 C31 168.5(6) . . . . ?
C28 C29 C30 C31 -9.3(10) . . . . ?
N2 C30 C31 C32 -0.9(10) . . . . ?
C29 C30 C31 C32 -176.0(7) . . . . ?
C30 C31 C32 C33 2.4(12) . . . . ?
C31 C32 C33 C34 -1.9(12) . . . . ?
C30 N2 C34 C33 1.6(10) . . . . ?
Ru1 N2 C34 C33 176.5(6) . . . . ?
C32 C33 C34 N2 -0.2(12) . . . . ?
C1 P1 C39 C40 103.0(5) . . . . ?
C7 P1 C39 C40 -158.8(5) . . . . ?
Ru1 P1 C39 C40 -18.9(5) . . . . ?
P1 C39 C40 P2 42.7(6) . . . . ?
C19 P2 C40 C39 -175.9(5) . . . . ?
C13 P2 C40 C39 80.2(5) . . . . ?
Ru1 P2 C40 C39 -50.5(5) . . . . ?
O2 S1 C38 F21 70.3(8) . . . . ?
O3 S1 C38 F21 -171.6(8) . . . . ?
O1 S1 C38 F21 -49.4(9) . . . . ?
C38A S1 C38 F21 -78.5(12) . . . . ?
O2 S1 C38 F22 -42.3(8) . . . . ?
O3 S1 C38 F22 75.8(9) . . . . ?
O1 S1 C38 F22 -162.0(7) . . . . ?
C38A S1 C38 F22 168.9(17) . . . . ?
O2 S1 C38 F23A -166.9(9) . . . . ?
O3 S1 C38 F23A -48.9(10) . . . . ?
O1 S1 C38 F23A 73.4(10) . . . . ?
C38A S1 C38 F23A 44.2(14) . . . . ?
O2 S1 C38A F23 159.5(7) . . . . ?
O3 S1 C38A F23 -77.6(9) . . . . ?
O1 S1 C38A F23 40.3(8) . . . . ?
C38 S1 C38A F23 -167.4(17) . . . . ?
O2 S1 C38A F22A -86.2(9) . . . . ?
O3 S1 C38A F22A 36.7(10) . . . . ?
O1 S1 C38A F22A 154.6(9) . . . . ?
C38 S1 C38A F22A -53.0(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.002
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 936519'
#######################################################################
#
#                 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_11a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H22 F20 N2 O3 P3 Ru, CF3SO3, CH3OH, 2(H2O)'
_chemical_formula_sum            'C41 H30 F23 N2 O9 P3 Ru S'
_chemical_formula_weight         1357.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.5067(19)
_cell_length_b                   15.1532(19)
_cell_length_c                   24.670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.488(7)
_cell_angle_gamma                90.00
_cell_volume                     4888.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1083
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      21.2

_exptl_crystal_description       rectangular
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2696
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa apex ccd'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75689
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9610
_reflns_number_gt                8457
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Kappa apex ccd'
_computing_cell_refinement       'Bruker saint'
_computing_data_reduction        'Bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.

The disordered water molecules O7A,O7B and O8A, O8B were modelled such a way 
to maintain the same isotropic tempertature factors by adjusting the Site 
occupancy Factors and completed the refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1025P)²+27.2198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9610
_refine_ls_number_parameters     712
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002

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 0.08995(2) 0.177552(17) 0.174816(11) 0.01524(7) Uani 1 1 d . . .
P1 P 0.17240(7) 0.26652(6) 0.24541(4) 0.01575(18) Uani 1 1 d . . .
P3 P 0.21855(7) 0.19918(6) 0.13300(4) 0.01816(19) Uani 1 1 d . . .
P2 P -0.00027(7) 0.30720(6) 0.13563(4) 0.01610(19) Uani 1 1 d . . .
N1 N -0.0382(2) 0.1494(2) 0.20947(13) 0.0189(7) Uani 1 1 d . . .
N2 N 0.0136(2) 0.0684(2) 0.12520(14) 0.0218(7) Uani 1 1 d . . .
O1 O 0.2385(2) 0.30190(18) 0.12581(12) 0.0238(6) Uani 1 1 d . . .
O2 O 0.3333(2) 0.16918(18) 0.16280(12) 0.0235(6) Uani 1 1 d . . .
O3 O 0.2032(2) 0.1570(2) 0.07216(12) 0.0298(7) Uani 1 1 d . . .
F1 F -0.08991(19) 0.48745(16) 0.08871(10) 0.0293(5) Uani 1 1 d . . .
F2 F -0.11239(18) 0.44185(17) 0.20415(11) 0.0322(6) Uani 1 1 d . . .
F3 F 0.30916(18) 0.42670(15) 0.22160(11) 0.0298(6) Uani 1 1 d . . .
F4 F 0.0080(2) 0.21337(16) 0.02603(10) 0.0308(6) Uani 1 1 d . . .
F5 F -0.1496(2) 0.54218(17) -0.01686(11) 0.0364(6) Uani 1 1 d . . .
F6 F 0.24796(19) 0.38448(16) 0.34658(10) 0.0290(5) Uani 1 1 d . . .
F7 F -0.17149(18) 0.19674(16) 0.08075(10) 0.0260(5) Uani 1 1 d . . .
F8 F 0.1260(2) 0.07079(19) 0.41302(11) 0.0412(7) Uani 1 1 d . . .
F9 F 0.1139(2) 0.09505(15) 0.30598(10) 0.0289(5) Uani 1 1 d . . .
F10 F 0.33362(19) 0.13550(16) 0.29473(11) 0.0311(6) Uani 1 1 d . . .
F11 F 0.50966(19) 0.43161(19) 0.23846(13) 0.0403(7) Uani 1 1 d . . .
F12 F 0.2603(2) 0.3572(2) 0.45375(10) 0.0385(7) Uani 1 1 d . . .
F13 F -0.3066(2) 0.4384(2) 0.20715(14) 0.0525(8) Uani 1 1 d . . .
F14 F -0.1297(2) 0.4370(2) -0.10122(11) 0.0435(7) Uani 1 1 d . . .
F15 F -0.0485(2) 0.27165(19) -0.07910(10) 0.0376(6) Uani 1 1 d . . .
F16 F -0.3670(2) 0.1927(2) 0.08674(14) 0.0472(8) Uani 1 1 d . . .
F17 F 0.1977(3) 0.1991(2) 0.48859(12) 0.0504(8) Uani 1 1 d . . .
F18 F 0.5363(2) 0.1423(2) 0.31074(13) 0.0464(8) Uani 1 1 d . . .
F19 F 0.6270(2) 0.2898(2) 0.28230(14) 0.0515(8) Uani 1 1 d . . .
F20 F -0.4360(2) 0.3128(3) 0.15042(18) 0.0664(11) Uani 1 1 d . . .
C1 C -0.0690(3) 0.1978(3) 0.24815(16) 0.0227(8) Uani 1 1 d . . .
H1 H -0.0264 0.2428 0.2662 0.027 Uiso 1 1 calc R . .
C2 C -0.1598(3) 0.1844(3) 0.26235(19) 0.0287(9) Uani 1 1 d . . .
H2 H -0.1779 0.2196 0.2892 0.034 Uiso 1 1 calc R . .
C3 C -0.2240(3) 0.1178(3) 0.23609(19) 0.0315(10) Uani 1 1 d . . .
H3 H -0.2863 0.1079 0.2447 0.038 Uiso 1 1 calc R . .
C4 C -0.1941(3) 0.0663(3) 0.19706(19) 0.0297(10) Uani 1 1 d . . .
H4 H -0.2355 0.0203 0.1795 0.036 Uiso 1 1 calc R . .
C5 C -0.1014(3) 0.0835(2) 0.18413(16) 0.0219(8) Uani 1 1 d . . .
C6 C -0.0664(3) 0.0335(3) 0.14158(17) 0.0226(8) Uani 1 1 d . . .
C7 C -0.1127(3) -0.0463(3) 0.11998(18) 0.0292(9) Uani 1 1 d . . .
H7 H -0.1682 -0.0685 0.1316 0.035 Uiso 1 1 calc R . .
C8 C -0.0740(4) -0.0911(3) 0.0809(2) 0.0350(11) Uani 1 1 d . . .
H8 H -0.1023 -0.1446 0.0664 0.042 Uiso 1 1 calc R . .
C9 C 0.0065(4) -0.0556(3) 0.0641(2) 0.0354(11) Uani 1 1 d . . .
H9 H 0.0330 -0.0847 0.0376 0.042 Uiso 1 1 calc R . .
C10 C 0.0482(4) 0.0237(3) 0.08646(18) 0.0305(10) Uani 1 1 d . . .
H10 H 0.1024 0.0472 0.0742 0.037 Uiso 1 1 calc R . .
C11 C 0.3124(3) 0.2813(3) 0.25878(15) 0.0194(8) Uani 1 1 d . . .
C12 C 0.3616(3) 0.3551(3) 0.24461(17) 0.0237(8) Uani 1 1 d . . .
C13 C 0.4668(3) 0.3588(3) 0.25263(18) 0.0299(9) Uani 1 1 d . . .
C14 C 0.5257(3) 0.2874(3) 0.2755(2) 0.0340(11) Uani 1 1 d . . .
C15 C 0.4799(3) 0.2127(3) 0.28999(18) 0.0307(10) Uani 1 1 d . . .
C16 C 0.3750(3) 0.2109(3) 0.28157(17) 0.0251(9) Uani 1 1 d . . .
C17 C 0.1750(3) 0.2432(3) 0.31983(15) 0.0187(8) Uani 1 1 d . . .
C18 C 0.1469(3) 0.1634(3) 0.33983(16) 0.0217(8) Uani 1 1 d . . .
C19 C 0.1532(3) 0.1495(3) 0.39608(17) 0.0277(9) Uani 1 1 d . . .
C20 C 0.1897(3) 0.2142(3) 0.43448(17) 0.0311(10) Uani 1 1 d . . .
C21 C 0.2215(3) 0.2936(3) 0.41706(17) 0.0269(9) Uani 1 1 d . . .
C22 C 0.2136(3) 0.3064(3) 0.36066(17) 0.0230(8) Uani 1 1 d . . .
C23 C -0.1330(3) 0.3175(2) 0.14307(16) 0.0199(8) Uani 1 1 d . . .
C24 C -0.2030(3) 0.2560(3) 0.11338(16) 0.0238(8) Uani 1 1 d . . .
C25 C -0.3036(3) 0.2538(3) 0.1152(2) 0.0344(10) Uani 1 1 d . . .
C26 C -0.3380(3) 0.3147(4) 0.1475(2) 0.0408(12) Uani 1 1 d . . .
C27 C -0.2721(3) 0.3778(3) 0.1772(2) 0.0355(11) Uani 1 1 d . . .
C28 C -0.1712(3) 0.3781(3) 0.17487(17) 0.0259(9) Uani 1 1 d . . .
C29 C -0.0338(3) 0.3491(3) 0.06256(16) 0.0199(8) Uani 1 1 d . . .
C30 C -0.0268(3) 0.2960(3) 0.01750(16) 0.0220(8) Uani 1 1 d . . .
C31 C -0.0573(3) 0.3247(3) -0.03758(17) 0.0271(9) Uani 1 1 d . . .
C32 C -0.0993(3) 0.4077(3) -0.04880(17) 0.0287(10) Uani 1 1 d . . .
C33 C -0.1102(3) 0.4615(3) -0.00581(18) 0.0267(9) Uani 1 1 d . . .
C34 C -0.0772(3) 0.4318(3) 0.04861(16) 0.0231(8) Uani 1 1 d . . .
C35 C 0.1147(3) 0.3784(2) 0.23603(15) 0.0192(8) Uani 1 1 d . . .
H35A H 0.0595 0.3814 0.2547 0.023 Uiso 1 1 calc R . .
H35B H 0.1659 0.4217 0.2533 0.023 Uiso 1 1 calc R . .
C36 C 0.0731(3) 0.4009(2) 0.17395(15) 0.0190(8) Uani 1 1 d . . .
H36A H 0.1295 0.4150 0.1577 0.023 Uiso 1 1 calc R . .
H36B H 0.0293 0.4524 0.1703 0.023 Uiso 1 1 calc R . .
C37 C 0.3186(3) 0.3371(3) 0.1022(2) 0.0331(10) Uani 1 1 d . . .
H37A H 0.3156 0.4004 0.1021 0.050 Uiso 1 1 calc R . .
H37B H 0.3090 0.3160 0.0645 0.050 Uiso 1 1 calc R . .
H37C H 0.3840 0.3180 0.1244 0.050 Uiso 1 1 calc R . .
C38 C 0.3551(4) 0.0764(3) 0.1740(2) 0.0369(11) Uani 1 1 d . . .
H38A H 0.4264 0.0690 0.1919 0.055 Uiso 1 1 calc R . .
H38B H 0.3385 0.0441 0.1394 0.055 Uiso 1 1 calc R . .
H38C H 0.3149 0.0545 0.1982 0.055 Uiso 1 1 calc R . .
C39 C 0.2819(4) 0.1421(4) 0.0427(2) 0.0409(12) Uani 1 1 d . . .
H39A H 0.2521 0.1157 0.0070 0.061 Uiso 1 1 calc R . .
H39B H 0.3331 0.1034 0.0643 0.061 Uiso 1 1 calc R . .
H39C H 0.3128 0.1974 0.0373 0.061 Uiso 1 1 calc R . .
O1S O -0.2096(3) 0.68606(19) 0.07143(14) 0.0411(9) Uani 1 1 d . . .
C1S C -0.2682(5) 0.6358(5) 0.0966(3) 0.090(2) Uani 1 1 d . . .
O8A O -0.3467(5) 0.5323(5) 0.0556(3) 0.082(2) Uiso 0.866(10) 1 d P A 1
O8B O -0.343(4) 0.466(4) 0.058(2) 0.082(2) Uiso 0.134(10) 1 d P A 2
O7B O -0.0495(7) 0.1603(6) 0.4870(4) 0.0683(15) Uiso 0.576(8) 1 d P B 1
O7A O -0.0121(7) 0.1464(6) 0.5149(4) 0.0683(15) Uiso 0.424(8) 1 d P B 2
S1 S -0.43116(18) -0.13443(18) 0.13528(11) 0.0357(5) Uani 0.508(2) 1 d PD C 1
O1A O -0.3264(4) -0.1260(7) 0.1557(5) 0.0729(7) Uani 0.508(2) 1 d PD C 1
O1B O -0.4611(6) -0.2219(4) 0.1194(4) 0.0729(7) Uani 0.508(2) 1 d PD C 1
O1C O -0.4935(5) -0.0988(6) 0.1670(3) 0.0729(7) Uani 0.508(2) 1 d PD C 1
C1B C -0.4643(5) -0.0725(5) 0.0747(3) 0.0357(5) Uani 0.508(2) 1 d PD C 1
F22A F -0.4027(4) -0.0157(4) 0.0566(3) 0.0729(7) Uani 0.508(2) 1 d PD C 1
F22B F -0.4735(5) -0.1389(4) 0.0391(3) 0.0729(7) Uani 0.508(2) 1 d PD C 1
F22C F -0.5564(4) -0.0334(5) 0.0603(3) 0.0729(7) Uani 0.508(2) 1 d PD C 1
S1A S -0.42064(19) -0.09359(19) 0.14557(11) 0.0357(5) Uani 0.492(2) 1 d PD C 2
O2A O -0.4914(5) -0.1519(5) 0.1587(4) 0.0729(7) Uani 0.492(2) 1 d PD C 2
O2B O -0.4194(6) -0.0113(4) 0.1714(4) 0.0729(7) Uani 0.492(2) 1 d PD C 2
O2C O -0.3227(5) -0.1284(7) 0.1522(6) 0.0729(7) Uani 0.492(2) 1 d PD C 2
C1A C -0.4638(5) -0.0679(5) 0.0706(4) 0.0357(5) Uani 0.492(2) 1 d PD C 2
F21A F -0.5617(4) -0.0776(5) 0.0466(3) 0.0729(7) Uani 0.492(2) 1 d PD C 2
F21B F -0.4130(5) -0.0956(5) 0.0356(3) 0.0729(7) Uani 0.492(2) 1 d PD C 2
F21C F -0.4440(5) 0.0154(4) 0.0807(3) 0.0729(7) Uani 0.492(2) 1 d PD C 2
H22P H 0.161(4) 0.090(4) 0.209(2) 0.051(16) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.157(3) . ?
Ru1 N2 2.160(3) . ?
Ru1 P3 2.2549(10) . ?
Ru1 P1 2.2628(9) . ?
Ru1 P2 2.3853(9) . ?
P1 C11 1.849(4) . ?
P1 C35 1.857(4) . ?
P1 C17 1.861(4) . ?
P3 O3 1.597(3) . ?
P3 O1 1.597(3) . ?
P3 O2 1.605(3) . ?
P2 C36 1.850(4) . ?
P2 C23 1.854(4) . ?
P2 C29 1.857(4) . ?
N1 C1 1.350(5) . ?
N1 C5 1.359(5) . ?
N2 C10 1.347(6) . ?
N2 C6 1.352(5) . ?
O1 C37 1.452(5) . ?
O2 C38 1.450(5) . ?
O3 C39 1.447(5) . ?
F1 C34 1.343(5) . ?
F2 C28 1.341(5) . ?
F3 C12 1.341(5) . ?
F4 C30 1.336(5) . ?
F5 C33 1.334(5) . ?
F6 C22 1.349(5) . ?
F7 C24 1.344(5) . ?
F8 C19 1.345(5) . ?
F9 C18 1.335(5) . ?
F10 C16 1.347(5) . ?
F11 C13 1.333(5) . ?
F12 C21 1.337(5) . ?
F13 C27 1.334(5) . ?
F14 C32 1.332(5) . ?
F15 C31 1.331(5) . ?
F16 C25 1.335(5) . ?
F17 C20 1.332(5) . ?
F18 C15 1.337(5) . ?
F19 C14 1.336(5) . ?
F20 C26 1.343(5) . ?
C1 C2 1.372(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.376(7) . ?
C4 C5 1.391(6) . ?
C5 C6 1.466(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.384(7) . ?
C8 C9 1.368(7) . ?
C9 C10 1.383(6) . ?
C11 C16 1.390(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.385(6) . ?
C13 C14 1.377(7) . ?
C14 C15 1.380(7) . ?
C15 C16 1.380(6) . ?
C17 C18 1.393(6) . ?
C17 C22 1.393(5) . ?
C18 C19 1.385(6) . ?
C19 C20 1.367(6) . ?
C20 C21 1.381(7) . ?
C21 C22 1.382(6) . ?
C23 C28 1.388(6) . ?
C23 C24 1.398(5) . ?
C24 C25 1.371(6) . ?
C25 C26 1.374(7) . ?
C26 C27 1.385(7) . ?
C27 C28 1.379(6) . ?
C29 C34 1.390(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.388(6) . ?
C31 C32 1.378(6) . ?
C32 C33 1.375(6) . ?
C33 C34 1.380(6) . ?
C35 C36 1.532(5) . ?
O1S C1S 1.356(9) . ?
S1 O1A 1.384(5) . ?
S1 O1C 1.394(6) . ?
S1 O1B 1.413(6) . ?
S1 C1B 1.726(8) . ?
C1B F22B 1.321(7) . ?
C1B F22C 1.343(7) . ?
C1B F22A 1.349(7) . ?
S1A O2C 1.395(6) . ?
S1A O2A 1.398(6) . ?
S1A O2B 1.399(6) . ?
S1A C1A 1.837(9) . ?
C1A F21C 1.301(7) . ?
C1A F21B 1.300(7) . ?
C1A F21A 1.315(7) . ?

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 75.88(12) . . ?
N1 Ru1 P3 175.35(9) . . ?
N2 Ru1 P3 99.52(9) . . ?
N1 Ru1 P1 95.87(9) . . ?
N2 Ru1 P1 164.93(9) . . ?
P3 Ru1 P1 88.76(3) . . ?
N1 Ru1 P2 86.81(9) . . ?
N2 Ru1 P2 106.12(9) . . ?
P3 Ru1 P2 93.94(3) . . ?
P1 Ru1 P2 85.66(3) . . ?
C11 P1 C35 106.87(17) . . ?
C11 P1 C17 94.65(17) . . ?
C35 P1 C17 101.56(17) . . ?
C11 P1 Ru1 119.57(12) . . ?
C35 P1 Ru1 109.75(12) . . ?
C17 P1 Ru1 122.00(12) . . ?
O3 P3 O1 105.78(17) . . ?
O3 P3 O2 101.56(16) . . ?
O1 P3 O2 99.03(15) . . ?
O3 P3 Ru1 115.98(12) . . ?
O1 P3 Ru1 111.28(11) . . ?
O2 P3 Ru1 120.99(12) . . ?
C36 P2 C23 107.00(18) . . ?
C36 P2 C29 101.72(17) . . ?
C23 P2 C29 93.46(17) . . ?
C36 P2 Ru1 105.72(12) . . ?
C23 P2 Ru1 115.98(12) . . ?
C29 P2 Ru1 130.59(13) . . ?
C1 N1 C5 117.1(3) . . ?
C1 N1 Ru1 126.3(3) . . ?
C5 N1 Ru1 115.9(3) . . ?
C10 N2 C6 117.4(3) . . ?
C10 N2 Ru1 125.9(3) . . ?
C6 N2 Ru1 115.7(3) . . ?
C37 O1 P3 124.4(3) . . ?
C38 O2 P3 119.3(3) . . ?
C39 O3 P3 126.5(3) . . ?
N1 C1 C2 123.6(4) . . ?
C1 C2 C3 119.0(4) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 122.5(4) . . ?
N2 C6 C7 122.5(4) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 121.6(4) . . ?
C8 C7 C6 118.5(4) . . ?
C9 C8 C7 119.1(4) . . ?
C8 C9 C10 119.7(4) . . ?
N2 C10 C9 122.8(4) . . ?
C16 C11 C12 116.0(3) . . ?
C16 C11 P1 118.1(3) . . ?
C12 C11 P1 125.8(3) . . ?
F3 C12 C13 116.2(4) . . ?
F3 C12 C11 121.4(3) . . ?
C13 C12 C11 122.3(4) . . ?
F11 C13 C14 120.8(4) . . ?
F11 C13 C12 119.6(4) . . ?
C14 C13 C12 119.6(4) . . ?
F19 C14 C13 119.9(4) . . ?
F19 C14 C15 120.1(4) . . ?
C13 C14 C15 120.0(4) . . ?
F18 C15 C16 120.4(4) . . ?
F18 C15 C14 120.4(4) . . ?
C16 C15 C14 119.2(4) . . ?
F10 C16 C15 116.9(4) . . ?
F10 C16 C11 120.0(4) . . ?
C15 C16 C11 123.0(4) . . ?
C18 C17 C22 115.2(3) . . ?
C18 C17 P1 125.1(3) . . ?
C22 C17 P1 119.6(3) . . ?
F9 C18 C19 115.8(4) . . ?
F9 C18 C17 122.0(3) . . ?
C19 C18 C17 122.2(4) . . ?
F8 C19 C20 120.0(4) . . ?
F8 C19 C18 119.6(4) . . ?
C20 C19 C18 120.4(4) . . ?
F17 C20 C19 119.7(4) . . ?
F17 C20 C21 120.5(4) . . ?
C19 C20 C21 119.7(4) . . ?
F12 C21 C20 121.2(4) . . ?
F12 C21 C22 119.9(4) . . ?
C20 C21 C22 118.9(4) . . ?
F6 C22 C21 115.9(4) . . ?
F6 C22 C17 120.5(4) . . ?
C21 C22 C17 123.5(4) . . ?
C28 C23 C24 116.1(4) . . ?
C28 C23 P2 128.1(3) . . ?
C24 C23 P2 115.9(3) . . ?
F7 C24 C25 118.0(4) . . ?
F7 C24 C23 119.0(3) . . ?
C25 C24 C23 123.0(4) . . ?
F16 C25 C24 120.6(4) . . ?
F16 C25 C26 120.3(4) . . ?
C24 C25 C26 119.0(4) . . ?
F20 C26 C25 119.8(4) . . ?
F20 C26 C27 119.9(5) . . ?
C25 C26 C27 120.3(4) . . ?
F13 C27 C28 120.4(4) . . ?
F13 C27 C26 120.1(4) . . ?
C28 C27 C26 119.5(4) . . ?
F2 C28 C27 116.0(4) . . ?
F2 C28 C23 121.8(4) . . ?
C27 C28 C23 122.1(4) . . ?
C34 C29 C30 115.6(3) . . ?
C34 C29 P2 122.3(3) . . ?
C30 C29 P2 121.9(3) . . ?
F4 C30 C31 117.1(4) . . ?
F4 C30 C29 120.4(3) . . ?
C31 C30 C29 122.5(4) . . ?
F15 C31 C32 120.5(4) . . ?
F15 C31 C30 120.2(4) . . ?
C32 C31 C30 119.3(4) . . ?
F14 C32 C33 119.0(4) . . ?
F14 C32 C31 120.7(4) . . ?
C33 C32 C31 120.3(4) . . ?
F5 C33 C32 120.0(4) . . ?
F5 C33 C34 120.8(4) . . ?
C32 C33 C34 119.1(4) . . ?
F1 C34 C33 116.3(4) . . ?
F1 C34 C29 120.5(3) . . ?
C33 C34 C29 123.2(4) . . ?
C36 C35 P1 111.4(3) . . ?
C35 C36 P2 110.9(3) . . ?
O1A S1 O1C 117.8(5) . . ?
O1A S1 O1B 112.5(5) . . ?
O1C S1 O1B 110.4(5) . . ?
O1A S1 C1B 106.6(6) . . ?
O1C S1 C1B 102.3(5) . . ?
O1B S1 C1B 106.0(5) . . ?
F22B C1B F22C 103.5(6) . . ?
F22B C1B F22A 103.3(6) . . ?
F22C C1B F22A 103.7(6) . . ?
F22B C1B S1 97.1(5) . . ?
F22C C1B S1 119.5(6) . . ?
F22A C1B S1 125.8(6) . . ?
O2C S1A O2A 114.7(6) . . ?
O2C S1A O2B 112.4(5) . . ?
O2A S1A O2B 112.8(5) . . ?
O2C S1A C1A 104.5(7) . . ?
O2A S1A C1A 107.7(5) . . ?
O2B S1A C1A 103.6(5) . . ?
F21C C1A F21B 108.8(7) . . ?
F21C C1A F21A 109.3(7) . . ?
F21B C1A F21A 107.7(7) . . ?
F21C C1A S1A 90.9(6) . . ?
F21B C1A S1A 120.9(6) . . ?
F21A C1A S1A 117.3(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.797
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 936520'
#######################################################################
#
#                 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_11c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 F23 N2 O7 P3 Ru S'
_chemical_formula_sum            'C40 H24 F23 N2 O7 P3 Ru S'
_chemical_formula_weight         1307.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   36.080(5)
_cell_length_b                   12.8866(18)
_cell_length_c                   24.761(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.406(13)
_cell_angle_gamma                90.00
_cell_volume                     10127(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9227
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.46

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5168
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8401
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8401
_reflns_number_gt                5488
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  'PLATON (Spek, 2003)'

_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 > 2σ(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)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/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         8401
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_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
C1 C 0.57279(13) 0.6272(4) 0.1127(2) 0.0303(11) Uani 1 1 d . . .
C2 C 0.56367(12) 0.5240(4) 0.09876(19) 0.0254(10) Uani 1 1 d . . .
C3 C 0.59385(12) 0.4456(3) 0.12007(18) 0.0224(9) Uani 1 1 d . . .
C4 C 0.63506(12) 0.4804(3) 0.15398(19) 0.0231(10) Uani 1 1 d . . .
C5 C 0.64520(12) 0.5831(4) 0.1685(2) 0.0272(10) Uani 1 1 d . . .
C6 C 0.61450(13) 0.6574(4) 0.1483(2) 0.0302(11) Uani 1 1 d . . .
C12 C 0.52866(12) 0.2942(4) 0.09206(19) 0.0244(10) Uani 1 1 d . . .
C13 C 0.66550(12) 0.2845(4) 0.2676(2) 0.0277(10) Uani 1 1 d . . .
H13 H 0.6431 0.3328 0.2479 0.033 Uiso 1 1 calc R . .
C16 C 0.72885(13) 0.1459(4) 0.3246(2) 0.0353(12) Uani 1 1 d . . .
H16 H 0.7508 0.0963 0.3436 0.042 Uiso 1 1 calc R . .
C17 C 0.70088(12) 0.1388(4) 0.26272(19) 0.0260(10) Uani 1 1 d . . .
C18 C 0.70058(12) 0.0514(4) 0.2245(2) 0.0256(10) Uani 1 1 d . . .
C19 C 0.73314(13) -0.0219(4) 0.2436(2) 0.0337(12) Uani 1 1 d . . .
H19 H 0.7580 -0.0134 0.2818 0.040 Uiso 1 1 calc R . .
C20 C 0.72916(14) -0.1050(4) 0.2074(2) 0.0363(12) Uani 1 1 d . . .
H20 H 0.7514 -0.1541 0.2199 0.044 Uiso 1 1 calc R . .
C21 C 0.69266(14) -0.1181(4) 0.1525(2) 0.0366(12) Uani 1 1 d . . .
H21 H 0.6890 -0.1768 0.1272 0.044 Uiso 1 1 calc R . .
C22 C 0.66146(13) -0.0426(4) 0.1352(2) 0.0295(11) Uani 1 1 d . . .
H22 H 0.6360 -0.0516 0.0980 0.035 Uiso 1 1 calc R . .
C29 C 0.69993(12) 0.2723(3) 0.0831(2) 0.0243(10) Uani 1 1 d . . .
C30 C 0.70633(13) 0.3076(4) 0.0350(2) 0.0268(10) Uani 1 1 d . . .
C31 C 0.64685(12) 0.1097(3) 0.02066(19) 0.0239(10) Uani 1 1 d . . .
C32 C 0.68201(13) 0.0472(4) 0.0358(2) 0.0300(11) Uani 1 1 d . . .
C36 C 0.61120(14) 0.0844(4) -0.0332(2) 0.0303(11) Uani 1 1 d . . .
C37 C 0.73489(13) 0.2778(4) 0.1404(2) 0.0285(11) Uani 1 1 d . . .
C38 C 0.77337(13) 0.3159(4) 0.1505(2) 0.0327(12) Uani 1 1 d . . .
C39 C 0.77745(13) 0.3527(4) 0.1018(2) 0.0346(12) Uani 1 1 d . . .
C40 C 0.74392(13) 0.3487(4) 0.0437(2) 0.0285(11) Uani 1 1 d . . .
C50 C 0.82849(17) 0.1027(5) 0.5271(3) 0.0498(15) Uani 1 1 d . . .
C52 C 0.57051(12) 0.3230(4) 0.01779(18) 0.0256(10) Uani 1 1 d . . .
H52A H 0.5523 0.2662 -0.0082 0.031 Uiso 1 1 calc R . .
H52B H 0.5562 0.3899 0.0010 0.031 Uiso 1 1 calc R . .
C53 C 0.61344(12) 0.3204(4) 0.01859(19) 0.0249(10) Uani 1 1 d . . .
H53A H 0.6273 0.3889 0.0320 0.030 Uiso 1 1 calc R . .
H53B H 0.6089 0.3075 -0.0235 0.030 Uiso 1 1 calc R . .
C55 C 0.55056(15) 0.1589(4) 0.2499(2) 0.0383(12) Uani 1 1 d . . .
H55A H 0.5257 0.1196 0.2211 0.057 Uiso 1 1 calc R . .
H55B H 0.5417 0.2253 0.2592 0.057 Uiso 1 1 calc R . .
H55C H 0.5661 0.1190 0.2878 0.057 Uiso 1 1 calc R . .
C56 C 0.53309(14) -0.0275(4) 0.0973(2) 0.0348(11) Uani 1 1 d . . .
H56A H 0.5433 -0.0055 0.0688 0.052 Uiso 1 1 calc R . .
H56B H 0.5028 -0.0421 0.0742 0.052 Uiso 1 1 calc R . .
H56C H 0.5481 -0.0903 0.1190 0.052 Uiso 1 1 calc R . .
C60 C 0.51854(13) 0.3367(4) 0.1353(2) 0.0313(11) Uani 1 1 d . . .
C61 C 0.49815(12) 0.2276(4) 0.0497(2) 0.0278(11) Uani 1 1 d . . .
C62 C 0.46054(13) 0.2072(4) 0.0493(2) 0.0398(13) Uani 1 1 d . . .
C63 C 0.45131(13) 0.2531(4) 0.0911(2) 0.0380(13) Uani 1 1 d . . .
C64 C 0.48053(14) 0.3178(4) 0.1341(2) 0.0368(13) Uani 1 1 d . . .
C65 C 0.68233(14) -0.0322(4) -0.0005(2) 0.0359(12) Uani 1 1 d . . .
C66 C 0.64655(17) -0.0520(4) -0.0552(3) 0.0455(14) Uani 1 1 d . . .
C67 C 0.61112(15) 0.0057(4) -0.0711(2) 0.0361(12) Uani 1 1 d . . .
C68 C 0.72477(14) 0.2257(5) 0.3589(2) 0.0407(13) Uani 1 1 d . . .
H68 H 0.7440 0.2320 0.4015 0.049 Uiso 1 1 calc R . .
C69 C 0.69234(14) 0.2959(4) 0.3303(2) 0.0391(13) Uani 1 1 d . . .
H69 H 0.6884 0.3506 0.3528 0.047 Uiso 1 1 calc R . .
C70 C 0.59669(15) -0.0678(4) 0.2531(2) 0.0412(13) Uani 1 1 d . . .
H70A H 0.6066 -0.0458 0.2957 0.062 Uiso 1 1 calc R . .
H70B H 0.6070 -0.1380 0.2526 0.062 Uiso 1 1 calc R . .
H70C H 0.5658 -0.0677 0.2312 0.062 Uiso 1 1 calc R . .
O1 O 0.54040(8) 0.0537(2) 0.14091(13) 0.0256(7) Uani 1 1 d . . .
O2 O 0.57742(8) 0.1777(2) 0.22255(13) 0.0284(7) Uani 1 1 d . . .
O3 O 0.61225(8) 0.0026(3) 0.22347(14) 0.0313(8) Uani 1 1 d . . .
O4 O 0.82190(10) 0.0387(3) 0.42571(15) 0.0463(9) Uani 1 1 d . . .
O5 O 0.84500(14) 0.2151(3) 0.45672(19) 0.0619(11) Uani 1 1 d . . .
O6 O 0.89167(10) 0.0722(3) 0.50789(18) 0.0577(11) Uani 1 1 d . . .
F1 F 0.54226(8) 0.6987(2) 0.09129(13) 0.0437(7) Uani 1 1 d . . .
F2 F 0.52271(7) 0.5007(2) 0.06228(11) 0.0326(6) Uani 1 1 d . . .
F3 F 0.66758(6) 0.41374(19) 0.17367(11) 0.0277(6) Uani 1 1 d . . .
F4 F 0.68570(7) 0.6127(2) 0.20203(12) 0.0391(7) Uani 1 1 d . . .
F5 F 0.62272(8) 0.7570(2) 0.16230(14) 0.0469(7) Uani 1 1 d . . .
F7 F 0.47284(9) 0.3632(3) 0.17704(15) 0.0533(9) Uani 1 1 d . . .
F8 F 0.41633(9) 0.2318(3) 0.09360(17) 0.0704(11) Uani 1 1 d . . .
F9 F 0.43322(8) 0.1405(3) 0.00739(14) 0.0531(8) Uani 1 1 d . . .
F10 F 0.50573(7) 0.1753(2) 0.00903(11) 0.0347(6) Uani 1 1 d . . .
F11 F 0.57471(8) 0.1354(2) -0.05093(11) 0.0380(7) Uani 1 1 d . . .
F12 F 0.57541(9) -0.0140(3) -0.12351(13) 0.0526(8) Uani 1 1 d . . .
F13 F 0.64693(11) -0.1230(3) -0.09470(16) 0.0656(10) Uani 1 1 d . . .
F14 F 0.71707(8) -0.0898(2) 0.01637(15) 0.0517(8) Uani 1 1 d . . .
F15 F 0.67519(7) 0.2973(2) -0.02384(11) 0.0356(7) Uani 1 1 d . . .
F16 F 0.71774(7) 0.0629(2) 0.08929(12) 0.0341(6) Uani 1 1 d . . .
F17 F 0.73280(7) 0.2376(2) 0.18958(11) 0.0331(6) Uani 1 1 d . . .
F18 F 0.80670(7) 0.3151(2) 0.20680(12) 0.0444(8) Uani 1 1 d . . .
F19 F 0.81455(8) 0.3901(3) 0.11040(14) 0.0501(8) Uani 1 1 d . . .
F20 F 0.74838(8) 0.3792(2) -0.00471(12) 0.0387(7) Uani 1 1 d . . .
F30 F 0.85078(13) 0.1559(3) 0.57770(18) 0.0805(13) Uani 1 1 d . . .
F31 F 0.78911(13) 0.1333(5) 0.5021(2) 0.126(2) Uani 1 1 d . . .
F32 F 0.82868(13) 0.0063(3) 0.54551(16) 0.0850(13) Uani 1 1 d . . .
F50 F 0.54645(8) 0.3980(2) 0.18029(11) 0.0344(6) Uani 1 1 d . . .
P1 P 0.64838(3) 0.21866(9) 0.07052(5) 0.0218(2) Uani 1 1 d . . .
P3 P 0.58078(3) 0.30693(9) 0.09714(5) 0.0205(2) Uani 1 1 d . . .
P4 P 0.58690(3) 0.09881(9) 0.18148(5) 0.0221(3) Uani 1 1 d . . .
S1 S 0.84954(4) 0.10775(10) 0.47375(6) 0.0370(3) Uani 1 1 d . . .
Ru Ru 0.624511(9) 0.17079(3) 0.139268(16) 0.01942(10) Uani 1 1 d . . .
N1 N 0.66959(9) 0.2096(3) 0.23403(15) 0.0225(8) Uani 1 1 d . . .
N2 N 0.66608(10) 0.0426(3) 0.16923(16) 0.0231(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 F1 1.338(5) . ?
C1 C2 1.374(7) . ?
C1 C6 1.390(6) . ?
C2 F2 1.349(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.389(6) . ?
C3 P3 1.866(4) . ?
C4 F3 1.344(5) . ?
C4 C5 1.375(6) . ?
C5 F4 1.347(5) . ?
C5 C6 1.366(6) . ?
C6 F5 1.326(5) . ?
C12 C61 1.397(6) . ?
C12 C60 1.397(6) . ?
C12 P3 1.831(4) . ?
C13 N1 1.328(6) . ?
C13 C69 1.392(6) . ?
C16 C17 1.380(6) . ?
C16 C68 1.386(7) . ?
C17 N1 1.360(6) . ?
C17 C18 1.468(6) . ?
C18 N2 1.347(5) . ?
C18 C19 1.402(6) . ?
C19 C20 1.360(7) . ?
C20 C21 1.382(7) . ?
C21 C22 1.392(6) . ?
C22 N2 1.345(6) . ?
C29 C37 1.381(6) . ?
C29 C30 1.394(6) . ?
C29 P1 1.866(4) . ?
C30 F15 1.358(5) . ?
C30 C40 1.374(6) . ?
C31 C36 1.381(6) . ?
C31 C32 1.395(6) . ?
C31 P1 1.854(4) . ?
C32 F16 1.353(5) . ?
C32 C65 1.366(7) . ?
C36 F11 1.344(5) . ?
C36 C67 1.379(6) . ?
C37 F17 1.357(5) . ?
C37 C38 1.380(6) . ?
C38 F18 1.340(5) . ?
C38 C39 1.366(7) . ?
C39 F19 1.341(5) . ?
C39 C40 1.371(7) . ?
C40 F20 1.343(5) . ?
C50 F31 1.312(6) . ?
C50 F30 1.315(6) . ?
C50 F32 1.322(7) . ?
C50 S1 1.810(6) . ?
C52 C53 1.540(5) . ?
C52 P3 1.830(4) . ?
C53 P1 1.850(4) . ?
C55 O2 1.442(5) . ?
C56 O1 1.436(5) . ?
C60 F50 1.346(5) . ?
C60 C64 1.379(6) . ?
C61 F10 1.343(5) . ?
C61 C62 1.377(6) . ?
C62 F9 1.347(6) . ?
C62 C63 1.366(7) . ?
C63 F8 1.321(5) . ?
C63 C64 1.368(8) . ?
C64 F7 1.353(6) . ?
C65 F14 1.341(5) . ?
C65 C66 1.380(7) . ?
C66 F13 1.344(6) . ?
C66 C67 1.365(7) . ?
C67 F12 1.349(5) . ?
C68 C69 1.379(7) . ?
C70 O3 1.439(5) . ?
O1 P4 1.599(3) . ?
O2 P4 1.586(3) . ?
O3 P4 1.597(3) . ?
O4 S1 1.440(4) . ?
O5 S1 1.432(4) . ?
O6 S1 1.419(4) . ?
P1 Ru 2.3269(11) . ?
P3 Ru 2.2561(11) . ?
P4 Ru 2.2681(11) . ?
Ru N2 2.115(4) . ?
Ru N1 2.184(3) . ?

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
F1 C1 C2 120.9(4) . . ?
F1 C1 C6 119.8(4) . . ?
C2 C1 C6 119.2(4) . . ?
F2 C2 C1 116.0(4) . . ?
F2 C2 C3 120.2(4) . . ?
C1 C2 C3 123.8(4) . . ?
C4 C3 C2 114.5(4) . . ?
C4 C3 P3 122.4(3) . . ?
C2 C3 P3 122.7(3) . . ?
F3 C4 C5 116.2(3) . . ?
F3 C4 C3 120.8(4) . . ?
C5 C4 C3 123.0(4) . . ?
F4 C5 C6 118.7(4) . . ?
F4 C5 C4 120.6(4) . . ?
C6 C5 C4 120.7(4) . . ?
F5 C6 C5 122.8(4) . . ?
F5 C6 C1 118.5(4) . . ?
C5 C6 C1 118.7(4) . . ?
C61 C12 C60 114.6(4) . . ?
C61 C12 P3 121.5(3) . . ?
C60 C12 P3 123.1(3) . . ?
N1 C13 C69 123.3(4) . . ?
C17 C16 C68 119.7(4) . . ?
N1 C17 C16 121.5(4) . . ?
N1 C17 C18 115.4(4) . . ?
C16 C17 C18 123.0(4) . . ?
N2 C18 C19 120.5(4) . . ?
N2 C18 C17 116.1(4) . . ?
C19 C18 C17 123.4(4) . . ?
C20 C19 C18 119.9(4) . . ?
C19 C20 C21 119.8(4) . . ?
C20 C21 C22 118.1(5) . . ?
N2 C22 C21 122.4(4) . . ?
C37 C29 C30 114.9(4) . . ?
C37 C29 P1 122.8(3) . . ?
C30 C29 P1 122.4(3) . . ?
F15 C30 C40 117.3(4) . . ?
F15 C30 C29 119.7(4) . . ?
C40 C30 C29 122.9(4) . . ?
C36 C31 C32 115.7(4) . . ?
C36 C31 P1 122.8(3) . . ?
C32 C31 P1 121.5(3) . . ?
F16 C32 C65 117.0(4) . . ?
F16 C32 C31 119.9(4) . . ?
C65 C32 C31 123.1(4) . . ?
F11 C36 C67 116.9(4) . . ?
F11 C36 C31 121.1(4) . . ?
C67 C36 C31 122.0(4) . . ?
F17 C37 C38 117.0(4) . . ?
F17 C37 C29 119.3(4) . . ?
C38 C37 C29 123.5(4) . . ?
F18 C38 C39 120.1(4) . . ?
F18 C38 C37 120.9(4) . . ?
C39 C38 C37 119.1(4) . . ?
F19 C39 C38 120.2(4) . . ?
F19 C39 C40 119.8(4) . . ?
C38 C39 C40 120.0(4) . . ?
F20 C40 C39 120.3(4) . . ?
F20 C40 C30 120.0(4) . . ?
C39 C40 C30 119.5(4) . . ?
F31 C50 F30 109.1(6) . . ?
F31 C50 F32 105.8(5) . . ?
F30 C50 F32 105.1(5) . . ?
F31 C50 S1 112.4(4) . . ?
F30 C50 S1 113.5(4) . . ?
F32 C50 S1 110.5(4) . . ?
C53 C52 P3 107.2(3) . . ?
C52 C53 P1 111.9(3) . . ?
F50 C60 C64 117.8(4) . . ?
F50 C60 C12 119.9(4) . . ?
C64 C60 C12 122.3(5) . . ?
F10 C61 C62 116.7(4) . . ?
F10 C61 C12 120.2(3) . . ?
C62 C61 C12 123.0(4) . . ?
F9 C62 C63 120.5(4) . . ?
F9 C62 C61 119.0(5) . . ?
C63 C62 C61 120.5(5) . . ?
F8 C63 C62 121.9(5) . . ?
F8 C63 C64 119.4(5) . . ?
C62 C63 C64 118.5(4) . . ?
F7 C64 C63 120.3(4) . . ?
F7 C64 C60 118.7(5) . . ?
C63 C64 C60 121.0(5) . . ?
F14 C65 C32 120.6(4) . . ?
F14 C65 C66 120.2(4) . . ?
C32 C65 C66 119.2(4) . . ?
F13 C66 C67 119.6(5) . . ?
F13 C66 C65 120.8(5) . . ?
C67 C66 C65 119.5(5) . . ?
F12 C67 C66 120.6(4) . . ?
F12 C67 C36 119.0(4) . . ?
C66 C67 C36 120.4(5) . . ?
C69 C68 C16 118.9(4) . . ?
C68 C69 C13 118.3(5) . . ?
C56 O1 P4 120.0(2) . . ?
C55 O2 P4 126.3(3) . . ?
C70 O3 P4 125.5(3) . . ?
C53 P1 C31 106.2(2) . . ?
C53 P1 C29 98.56(19) . . ?
C31 P1 C29 95.96(18) . . ?
C53 P1 Ru 109.24(13) . . ?
C31 P1 Ru 112.47(14) . . ?
C29 P1 Ru 131.47(15) . . ?
C52 P3 C12 105.05(19) . . ?
C52 P3 C3 96.4(2) . . ?
C12 P3 C3 102.07(19) . . ?
C52 P3 Ru 108.91(14) . . ?
C12 P3 Ru 115.58(15) . . ?
C3 P3 Ru 125.73(13) . . ?
O2 P4 O3 108.15(17) . . ?
O2 P4 O1 98.85(15) . . ?
O3 P4 O1 103.41(17) . . ?
O2 P4 Ru 113.10(13) . . ?
O3 P4 Ru 109.54(11) . . ?
O1 P4 Ru 122.54(11) . . ?
O6 S1 O5 115.3(2) . . ?
O6 S1 O4 114.6(2) . . ?
O5 S1 O4 114.6(3) . . ?
O6 S1 C50 104.8(3) . . ?
O5 S1 C50 102.7(3) . . ?
O4 S1 C50 102.4(2) . . ?
N2 Ru N1 76.14(14) . . ?
N2 Ru P3 173.32(10) . . ?
N1 Ru P3 108.57(10) . . ?
N2 Ru P4 89.93(9) . . ?
N1 Ru P4 84.34(9) . . ?
P3 Ru P4 95.21(4) . . ?
N2 Ru P1 90.93(9) . . ?
N1 Ru P1 112.32(9) . . ?
P3 Ru P1 82.90(4) . . ?
P4 Ru P1 163.01(4) . . ?
C13 N1 C17 118.2(4) . . ?
C13 N1 Ru 126.3(3) . . ?
C17 N1 Ru 114.6(3) . . ?
C22 N2 C18 119.0(4) . . ?
C22 N2 Ru 124.2(3) . . ?
C18 N2 Ru 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 0.7(6) . . . . ?
C6 C1 C2 F2 -177.9(4) . . . . ?
F1 C1 C2 C3 -179.2(4) . . . . ?
C6 C1 C2 C3 2.3(7) . . . . ?
F2 C2 C3 C4 176.2(3) . . . . ?
C1 C2 C3 C4 -3.9(6) . . . . ?
F2 C2 C3 P3 3.3(5) . . . . ?
C1 C2 C3 P3 -176.9(3) . . . . ?
C2 C3 C4 F3 -175.2(4) . . . . ?
P3 C3 C4 F3 -2.3(5) . . . . ?
C2 C3 C4 C5 3.6(6) . . . . ?
P3 C3 C4 C5 176.6(3) . . . . ?
F3 C4 C5 F4 -1.7(6) . . . . ?
C3 C4 C5 F4 179.4(4) . . . . ?
F3 C4 C5 C6 177.2(4) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
F4 C5 C6 F5 -2.6(7) . . . . ?
C4 C5 C6 F5 178.5(4) . . . . ?
F4 C5 C6 C1 178.7(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
F1 C1 C6 F5 2.7(6) . . . . ?
C2 C1 C6 F5 -178.8(4) . . . . ?
F1 C1 C6 C5 -178.6(4) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
C68 C16 C17 N1 1.1(7) . . . . ?
C68 C16 C17 C18 -174.1(4) . . . . ?
N1 C17 C18 N2 -10.2(5) . . . . ?
C16 C17 C18 N2 165.3(4) . . . . ?
N1 C17 C18 C19 171.7(4) . . . . ?
C16 C17 C18 C19 -12.8(6) . . . . ?
N2 C18 C19 C20 -2.9(6) . . . . ?
C17 C18 C19 C20 175.1(4) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C21 C22 N2 1.5(7) . . . . ?
C37 C29 C30 F15 174.2(4) . . . . ?
P1 C29 C30 F15 -4.2(6) . . . . ?
C37 C29 C30 C40 -2.6(7) . . . . ?
P1 C29 C30 C40 179.0(4) . . . . ?
C36 C31 C32 F16 -176.8(4) . . . . ?
P1 C31 C32 F16 2.8(6) . . . . ?
C36 C31 C32 C65 2.0(7) . . . . ?
P1 C31 C32 C65 -178.5(4) . . . . ?
C32 C31 C36 F11 176.3(4) . . . . ?
P1 C31 C36 F11 -3.2(6) . . . . ?
C32 C31 C36 C67 -3.2(7) . . . . ?
P1 C31 C36 C67 177.3(4) . . . . ?
C30 C29 C37 F17 -174.7(4) . . . . ?
P1 C29 C37 F17 3.7(6) . . . . ?
C30 C29 C37 C38 0.7(7) . . . . ?
P1 C29 C37 C38 179.1(4) . . . . ?
F17 C37 C38 F18 -1.5(7) . . . . ?
C29 C37 C38 F18 -177.0(4) . . . . ?
F17 C37 C38 C39 177.0(4) . . . . ?
C29 C37 C38 C39 1.5(7) . . . . ?
F18 C38 C39 F19 -1.4(7) . . . . ?
C37 C38 C39 F19 -179.9(4) . . . . ?
F18 C38 C39 C40 176.7(4) . . . . ?
C37 C38 C39 C40 -1.8(7) . . . . ?
F19 C39 C40 F20 1.9(7) . . . . ?
C38 C39 C40 F20 -176.2(4) . . . . ?
F19 C39 C40 C30 178.1(4) . . . . ?
C38 C39 C40 C30 0.1(7) . . . . ?
F15 C30 C40 F20 1.7(6) . . . . ?
C29 C30 C40 F20 178.6(4) . . . . ?
F15 C30 C40 C39 -174.6(4) . . . . ?
C29 C30 C40 C39 2.3(7) . . . . ?
P3 C52 C53 P1 41.9(4) . . . . ?
C61 C12 C60 F50 176.8(4) . . . . ?
P3 C12 C60 F50 6.3(6) . . . . ?
C61 C12 C60 C64 -3.0(6) . . . . ?
P3 C12 C60 C64 -173.5(4) . . . . ?
C60 C12 C61 F10 -174.4(4) . . . . ?
P3 C12 C61 F10 -3.8(6) . . . . ?
C60 C12 C61 C62 1.7(7) . . . . ?
P3 C12 C61 C62 172.4(4) . . . . ?
F10 C61 C62 F9 -2.5(6) . . . . ?
C12 C61 C62 F9 -178.8(4) . . . . ?
F10 C61 C62 C63 176.7(4) . . . . ?
C12 C61 C62 C63 0.4(7) . . . . ?
F9 C62 C63 F8 2.1(7) . . . . ?
C61 C62 C63 F8 -177.0(4) . . . . ?
F9 C62 C63 C64 177.9(4) . . . . ?
C61 C62 C63 C64 -1.3(7) . . . . ?
F8 C63 C64 F7 -2.9(7) . . . . ?
C62 C63 C64 F7 -178.8(4) . . . . ?
F8 C63 C64 C60 175.9(4) . . . . ?
C62 C63 C64 C60 0.0(7) . . . . ?
F50 C60 C64 F7 1.3(6) . . . . ?
C12 C60 C64 F7 -178.9(4) . . . . ?
F50 C60 C64 C63 -177.5(4) . . . . ?
C12 C60 C64 C63 2.3(7) . . . . ?
F16 C32 C65 F14 -1.3(7) . . . . ?
C31 C32 C65 F14 179.9(4) . . . . ?
F16 C32 C65 C66 179.5(4) . . . . ?
C31 C32 C65 C66 0.7(7) . . . . ?
F14 C65 C66 F13 -5.5(7) . . . . ?
C32 C65 C66 F13 173.7(4) . . . . ?
F14 C65 C66 C67 178.5(5) . . . . ?
C32 C65 C66 C67 -2.3(8) . . . . ?
F13 C66 C67 F12 5.9(8) . . . . ?
C65 C66 C67 F12 -178.1(4) . . . . ?
F13 C66 C67 C36 -175.0(4) . . . . ?
C65 C66 C67 C36 1.1(8) . . . . ?
F11 C36 C67 F12 1.4(7) . . . . ?
C31 C36 C67 F12 -179.0(4) . . . . ?
F11 C36 C67 C66 -177.8(4) . . . . ?
C31 C36 C67 C66 1.8(8) . . . . ?
C17 C16 C68 C69 0.7(7) . . . . ?
C16 C68 C69 C13 -1.2(7) . . . . ?
N1 C13 C69 C68 -0.1(7) . . . . ?
C52 C53 P1 C31 102.5(3) . . . . ?
C52 C53 P1 C29 -158.7(3) . . . . ?
C52 C53 P1 Ru -19.1(3) . . . . ?
C36 C31 P1 C53 -34.0(4) . . . . ?
C32 C31 P1 C53 146.5(4) . . . . ?
C36 C31 P1 C29 -134.7(4) . . . . ?
C32 C31 P1 C29 45.7(4) . . . . ?
C36 C31 P1 Ru 85.5(4) . . . . ?
C32 C31 P1 Ru -94.1(3) . . . . ?
C37 C29 P1 C53 134.7(4) . . . . ?
C30 C29 P1 C53 -47.0(4) . . . . ?
C37 C29 P1 C31 -117.8(4) . . . . ?
C30 C29 P1 C31 60.5(4) . . . . ?
C37 C29 P1 Ru 9.4(5) . . . . ?
C30 C29 P1 Ru -172.3(3) . . . . ?
C53 C52 P3 C12 -173.1(3) . . . . ?
C53 C52 P3 C3 82.5(3) . . . . ?
C53 C52 P3 Ru -48.7(3) . . . . ?
C61 C12 P3 C52 47.4(4) . . . . ?
C60 C12 P3 C52 -142.8(4) . . . . ?
C61 C12 P3 C3 147.5(4) . . . . ?
C60 C12 P3 C3 -42.7(4) . . . . ?
C61 C12 P3 Ru -72.7(4) . . . . ?
C60 C12 P3 Ru 97.2(4) . . . . ?
C4 C3 P3 C52 -101.3(4) . . . . ?
C2 C3 P3 C52 71.1(4) . . . . ?
C4 C3 P3 C12 151.8(3) . . . . ?
C2 C3 P3 C12 -35.9(4) . . . . ?
C4 C3 P3 Ru 17.5(4) . . . . ?
C2 C3 P3 Ru -170.1(3) . . . . ?
C55 O2 P4 O3 -65.7(4) . . . . ?
C55 O2 P4 O1 41.6(4) . . . . ?
C55 O2 P4 Ru 172.8(3) . . . . ?
C70 O3 P4 O2 62.4(4) . . . . ?
C70 O3 P4 O1 -41.8(4) . . . . ?
C70 O3 P4 Ru -174.0(4) . . . . ?
C56 O1 P4 O2 -176.7(3) . . . . ?
C56 O1 P4 O3 -65.6(3) . . . . ?
C56 O1 P4 Ru 58.5(4) . . . . ?
F31 C50 S1 O6 -179.7(5) . . . . ?
F30 C50 S1 O6 55.9(5) . . . . ?
F32 C50 S1 O6 -61.9(4) . . . . ?
F31 C50 S1 O5 59.4(5) . . . . ?
F30 C50 S1 O5 -65.0(5) . . . . ?
F32 C50 S1 O5 177.3(4) . . . . ?
F31 C50 S1 O4 -59.8(5) . . . . ?
F30 C50 S1 O4 175.9(4) . . . . ?
F32 C50 S1 O4 58.1(4) . . . . ?
C52 P3 Ru N2 6.4(8) . . . . ?
C12 P3 Ru N2 124.3(8) . . . . ?
C3 P3 Ru N2 -106.6(8) . . . . ?
C52 P3 Ru N1 140.45(17) . . . . ?
C12 P3 Ru N1 -101.62(18) . . . . ?
C3 P3 Ru N1 27.42(18) . . . . ?
C52 P3 Ru P4 -133.79(15) . . . . ?
C12 P3 Ru P4 -15.86(17) . . . . ?
C3 P3 Ru P4 113.19(16) . . . . ?
C52 P3 Ru P1 29.23(15) . . . . ?
C12 P3 Ru P1 147.16(17) . . . . ?
C3 P3 Ru P1 -83.79(16) . . . . ?
O2 P4 Ru N2 131.51(16) . . . . ?
O3 P4 Ru N2 10.79(17) . . . . ?
O1 P4 Ru N2 -110.43(17) . . . . ?
O2 P4 Ru N1 55.43(16) . . . . ?
O3 P4 Ru N1 -65.28(17) . . . . ?
O1 P4 Ru N1 173.50(17) . . . . ?
O2 P4 Ru P3 -52.77(13) . . . . ?
O3 P4 Ru P3 -173.48(14) . . . . ?
O1 P4 Ru P3 65.30(15) . . . . ?
O2 P4 Ru P1 -135.54(17) . . . . ?
O3 P4 Ru P1 103.75(19) . . . . ?
O1 P4 Ru P1 -17.5(2) . . . . ?
C53 P1 Ru N2 169.36(18) . . . . ?
C31 P1 Ru N2 51.65(17) . . . . ?
C29 P1 Ru N2 -69.4(2) . . . . ?
C53 P1 Ru N1 -115.25(19) . . . . ?
C31 P1 Ru N1 127.03(18) . . . . ?
C29 P1 Ru N1 6.0(2) . . . . ?
C53 P1 Ru P3 -8.05(16) . . . . ?
C31 P1 Ru P3 -125.76(15) . . . . ?
C29 P1 Ru P3 113.2(2) . . . . ?
C53 P1 Ru P4 76.6(2) . . . . ?
C31 P1 Ru P4 -41.2(2) . . . . ?
C29 P1 Ru P4 -162.2(2) . . . . ?
C69 C13 N1 C17 1.9(6) . . . . ?
C69 C13 N1 Ru 170.5(3) . . . . ?
C16 C17 N1 C13 -2.4(6) . . . . ?
C18 C17 N1 C13 173.2(3) . . . . ?
C16 C17 N1 Ru -172.3(3) . . . . ?
C18 C17 N1 Ru 3.2(4) . . . . ?
N2 Ru N1 C13 -166.8(4) . . . . ?
P3 Ru N1 C13 18.2(4) . . . . ?
P4 Ru N1 C13 -75.4(3) . . . . ?
P1 Ru N1 C13 108.0(3) . . . . ?
N2 Ru N1 C17 2.2(3) . . . . ?
P3 Ru N1 C17 -172.8(2) . . . . ?
P4 Ru N1 C17 93.6(3) . . . . ?
P1 Ru N1 C17 -83.0(3) . . . . ?
C21 C22 N2 C18 -5.6(6) . . . . ?
C21 C22 N2 Ru 169.9(3) . . . . ?
C19 C18 N2 C22 6.3(6) . . . . ?
C17 C18 N2 C22 -171.9(4) . . . . ?
C19 C18 N2 Ru -169.5(3) . . . . ?
C17 C18 N2 Ru 12.3(4) . . . . ?
N1 Ru N2 C22 176.5(3) . . . . ?
P3 Ru N2 C22 -48.1(10) . . . . ?
P4 Ru N2 C22 92.3(3) . . . . ?
P1 Ru N2 C22 -70.7(3) . . . . ?
N1 Ru N2 C18 -8.0(3) . . . . ?
P3 Ru N2 C18 127.5(8) . . . . ?
P4 Ru N2 C18 -92.1(3) . . . . ?
P1 Ru N2 C18 104.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.087

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.140 0.250 410 24 ' '
2 0.000 -0.141 0.750 410 24 ' '
3 0.500 0.359 0.750 410 24 ' '
4 0.500 0.640 0.250 410 24 ' '
_platon_squeeze_details          
;
PLATON SQUEEZE was used to remove the disordered solvents 
( As per reviewer?s suggestion we looked into the residual map and found 
that there was diffuse electron density associated with disordered solvent 
in the voids which could not be modelled appropriately.

SQUEEZE was applied and the electron count of 96 electrons per unit cell could
 correspond to a large number of possible combinations of solvent, likely to
 be CH2Cl2, MeOH and water. Hence corresponding to the electron counts in the
 squeeze eight water molecules could be accounted and the molecular formula 
in the INS file was modified. The H atom bond to the Ru atom included in the
 molecular formula and refined) 

whereas triflate ions could be located satisfactorily. 
;


#===END
_database_code_depnum_ccdc_archive 'CCDC 936521'
#######################################################################
#
#                 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_14a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83 H56 Cl2 F52 N4 O24 P6 Ru2 S4'
_chemical_formula_sum            'C83 H58 Cl2 F52 N4 O25 P6 Ru2 S4'
_chemical_formula_weight         3086.43

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'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.4013(9)
_cell_length_b                   40.588(3)
_cell_length_c                   21.9501(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.534(3)
_cell_angle_gamma                90.00
_cell_volume                     10862.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    687
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      28.00

_exptl_crystal_description       rectangular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6112
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8278
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'bruker smart apex ccd'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            160773
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             21359
_reflns_number_gt                12952
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'bruker smart apex ccd'
_computing_cell_refinement       'bruker smart apex ccd'
_computing_data_reduction        'bruker saint'
_computing_structure_solution    shelxs-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ortep-iii
_computing_publication_material  WinGXv1.80.05

_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 > 2σ(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.
The crystal quality was not good which reflected in the data quality 
 that in turn results in high R factor.  The fluorine atoms are showing 
 a bit large thermal vibrations.

 The triflate ion was containing 'S2' sulfur is remodeled
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/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         21359
_refine_ls_number_parameters     1558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.1132
_refine_ls_wR_factor_ref         0.3604
_refine_ls_wR_factor_gt          0.3330
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.002
_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
S2 S 0.2064(5) 0.43109(15) -0.0279(3) 0.1215(15) Uani 1 1 d . . .
O8 O 0.2903(13) 0.4501(4) 0.0125(7) 0.188(5) Uani 1 1 d . . .
O9 O 0.1357(13) 0.4506(4) -0.0545(6) 0.171(5) Uani 1 1 d . . .
O10 O 0.1870(15) 0.4190(4) 0.0258(7) 0.189(5) Uani 1 1 d . . .
C40B C 0.2659(19) 0.4159(5) -0.0829(10) 0.137(6) Uani 1 1 d . . .
F24 F 0.3492(9) 0.3909(3) -0.0642(5) 0.147(3) Uani 1 1 d . . .
F25 F 0.2420(11) 0.4175(3) -0.1385(6) 0.156(4) Uani 1 1 d . . .
F26 F 0.3729(10) 0.4345(3) -0.0812(5) 0.151(3) Uani 1 1 d . . .
F8 F 0.2351(10) 0.3498(3) 0.0266(5) 0.152(3) Uani 1 1 d . . .
F45 F -0.0596(8) 0.4067(3) 0.4347(5) 0.102(3) Uani 1 1 d . . .
F48 F 0.2175(10) 0.5889(3) 0.4703(6) 0.143(4) Uani 1 1 d . . .
F34 F 0.7396(10) 0.3933(3) 0.4068(6) 0.168(4) Uani 1 1 d . . .
Cl2 Cl 0.1976(4) 0.67720(12) 0.6054(2) 0.1100(13) Uani 1 1 d . . .
C79 C 0.2455(18) 0.5316(6) 0.0646(8) 0.146(7) Uani 1 1 d . . .
H79A H 0.2933 0.5482 0.0533 0.219 Uiso 1 1 calc R . .
H79B H 0.1713 0.5362 0.0449 0.219 Uiso 1 1 calc R . .
H79C H 0.2668 0.5104 0.0512 0.219 Uiso 1 1 calc R . .
C80 C 0.0707(16) 0.5659(4) 0.1724(9) 0.116(5) Uani 1 1 d . . .
H80A H 0.0019 0.5697 0.1854 0.174 Uiso 1 1 calc R . .
H80B H 0.0629 0.5702 0.1288 0.174 Uiso 1 1 calc R . .
H80C H 0.1255 0.5802 0.1948 0.174 Uiso 1 1 calc R . .
O7 O -0.0132(10) 0.2869(3) 0.2841(6) 0.132(4) Uani 1 1 d . . .
F21 F 0.2549(9) 0.3217(3) 0.3526(5) 0.138(3) Uani 1 1 d . . .
F29 F 0.6073(8) 0.4319(2) 0.0196(4) 0.112(3) Uani 1 1 d . . .
F39 F -0.2940(9) 0.5030(3) 0.1741(5) 0.140(3) Uani 1 1 d . . .
Ru1 Ru 0.50526(5) 0.216307(16) 0.19748(3) 0.03369(17) Uani 1 1 d . . .
Ru2 Ru 0.30599(6) 0.496370(19) 0.26707(4) 0.0500(2) Uani 1 1 d . . .
P1 P 0.5372(2) 0.27182(6) 0.20632(11) 0.0388(5) Uani 1 1 d . . .
P2 P 0.46342(19) 0.21962(6) 0.29747(10) 0.0372(5) Uani 1 1 d . . .
P3 P 0.6807(2) 0.20326(6) 0.24257(12) 0.0446(6) Uani 1 1 d . . .
N1 N 0.3389(6) 0.22778(18) 0.1514(3) 0.0396(17) Uani 1 1 d . . .
N2 N 0.5114(6) 0.21134(17) 0.1002(3) 0.0391(17) Uani 1 1 d . . .
O1 O 0.4723(5) 0.16342(15) 0.1861(3) 0.0444(15) Uani 1 1 d . . .
O2 O 0.6992(6) 0.17289(17) 0.2897(3) 0.0569(18) Uani 1 1 d . . .
O3 O 0.7610(6) 0.1945(2) 0.1954(3) 0.068(2) Uani 1 1 d . . .
O4 O 0.7333(6) 0.23171(19) 0.2863(3) 0.064(2) Uani 1 1 d . . .
O5 O 0.1701(10) 0.2666(2) 0.2901(5) 0.107(3) Uani 1 1 d . . .
O6 O 0.0982(11) 0.2736(3) 0.3843(5) 0.118(4) Uani 1 1 d . . .
F1 F 0.5964(6) 0.34383(14) 0.2368(4) 0.081(2) Uani 1 1 d . . .
F2 F 0.7700(9) 0.3780(2) 0.2229(6) 0.140(4) Uani 1 1 d . . .
F3 F 0.9298(11) 0.3509(4) 0.1697(7) 0.188(6) Uani 1 1 d . . .
F4 F 0.9065(6) 0.2872(2) 0.1282(4) 0.088(2) Uani 1 1 d . . .
F5 F 0.7338(6) 0.25337(16) 0.1414(4) 0.079(2) Uani 1 1 d . . .
F6 F 0.3255(5) 0.31220(16) 0.2253(3) 0.0631(16) Uani 1 1 d . . .
F7 F 0.1897(6) 0.34636(18) 0.1415(3) 0.081(2) Uani 1 1 d . . .
F9 F 0.4042(6) 0.32216(17) -0.0082(3) 0.0736(18) Uani 1 1 d . . .
F10 F 0.5349(5) 0.28455(14) 0.0725(2) 0.0570(15) Uani 1 1 d . . .
F11 F 0.3652(6) 0.23342(15) 0.4124(3) 0.0644(16) Uani 1 1 d . . .
F12 F 0.1873(7) 0.2099(2) 0.4455(3) 0.090(2) Uani 1 1 d . . .
F13 F 0.0476(8) 0.1697(3) 0.3672(5) 0.137(4) Uani 1 1 d . . .
F14 F 0.1065(6) 0.1485(2) 0.2626(4) 0.101(3) Uani 1 1 d . . .
F15 F 0.2849(5) 0.17072(16) 0.2277(3) 0.0619(16) Uani 1 1 d . . .
F16 F 0.6325(5) 0.25065(16) 0.4095(3) 0.0690(17) Uani 1 1 d . . .
F17 F 0.7325(7) 0.2210(2) 0.5100(3) 0.101(3) Uani 1 1 d . . .
F18 F 0.7096(10) 0.1564(4) 0.5276(5) 0.169(5) Uani 1 1 d . . .
F19 F 0.5891(7) 0.11857(18) 0.4298(4) 0.097(2) Uani 1 1 d . . .
F20 F 0.4860(5) 0.14978(14) 0.3299(3) 0.0612(15) Uani 1 1 d . . .
F22 F 0.1280(11) 0.3368(3) 0.2681(6) 0.155(5) Uani 1 1 d . . .
F23 F 0.0778(15) 0.3424(2) 0.3557(7) 0.201(7) Uani 1 1 d . . .
S1 S 0.1041(4) 0.28254(10) 0.3237(2) 0.1002(14) Uani 1 1 d . . .
C1 C 0.6589(8) 0.2952(2) 0.1938(4) 0.044(2) Uani 1 1 d . . .
C2 C 0.7377(9) 0.2833(3) 0.1654(5) 0.056(3) Uani 1 1 d . . .
C3 C 0.8310(9) 0.3015(3) 0.1565(6) 0.064(3) Uani 1 1 d . . .
C4 C 0.8425(12) 0.3321(4) 0.1791(7) 0.087(4) Uani 1 1 d . . .
C5 C 0.7621(13) 0.3462(3) 0.2047(6) 0.081(4) Uani 1 1 d . . .
C6 C 0.6723(9) 0.3279(3) 0.2124(5) 0.057(3) Uani 1 1 d . . .
C7 C 0.4388(7) 0.2965(2) 0.1517(4) 0.038(2) Uani 1 1 d . . .
C8 C 0.4499(8) 0.3003(2) 0.0918(4) 0.043(2) Uani 1 1 d . . .
C9 C 0.3805(9) 0.3194(2) 0.0483(4) 0.045(2) Uani 1 1 d . . .
C10 C 0.2965(9) 0.3341(3) 0.0650(5) 0.062(3) Uani 1 1 d . . .
C11 C 0.2751(8) 0.3308(3) 0.1223(5) 0.050(2) Uani 1 1 d . . .
C12 C 0.3456(8) 0.3128(2) 0.1674(5) 0.050(2) Uani 1 1 d . . .
C13 C 0.5533(8) 0.2013(2) 0.3668(4) 0.045(2) Uani 1 1 d . . .
C14 C 0.5454(8) 0.1679(3) 0.3739(5) 0.050(2) Uani 1 1 d . . .
C15 C 0.5999(10) 0.1520(3) 0.4267(5) 0.067(3) Uani 1 1 d . . .
C16 C 0.6663(11) 0.1694(4) 0.4724(5) 0.074(4) Uani 1 1 d . . .
C17 C 0.6738(10) 0.2015(4) 0.4659(5) 0.080(4) Uani 1 1 d . . .
C18 C 0.6161(8) 0.2189(3) 0.4120(4) 0.052(3) Uani 1 1 d . . .
C19 C 0.3352(7) 0.2035(2) 0.3182(4) 0.044(2) Uani 1 1 d . . .
C20 C 0.2679(8) 0.1818(3) 0.2824(4) 0.049(2) Uani 1 1 d . . .
C21 C 0.1708(9) 0.1693(3) 0.2998(6) 0.068(3) Uani 1 1 d . . .
C32 C 0.3200(7) 0.2239(2) 0.0892(4) 0.040(2) Uani 1 1 d . . .
C22 C 0.1432(10) 0.1790(3) 0.3539(6) 0.070(3) Uani 1 1 d . . .
C23 C 0.2102(10) 0.2007(3) 0.3913(5) 0.058(3) Uani 1 1 d . . .
C24 C 0.3017(9) 0.2128(2) 0.3736(4) 0.051(3) Uani 1 1 d . . .
C26 C 0.5299(8) 0.2849(2) 0.2847(4) 0.046(2) Uani 1 1 d . . .
H26A H 0.6027 0.2841 0.3100 0.055 Uiso 1 1 calc R . .
H26B H 0.5047 0.3076 0.2838 0.055 Uiso 1 1 calc R . .
C28 C 0.2588(7) 0.2389(2) 0.1797(5) 0.045(2) Uani 1 1 d . . .
H28 H 0.2710 0.2405 0.2226 0.053 Uiso 1 1 calc R . .
C29 C 0.1562(8) 0.2481(3) 0.1447(5) 0.055(3) Uani 1 1 d . . .
H29 H 0.1009 0.2558 0.1644 0.066 Uiso 1 1 calc R . .
C30 C 0.1391(10) 0.2457(3) 0.0828(6) 0.072(3) Uani 1 1 d . . .
H30 H 0.0732 0.2528 0.0591 0.086 Uiso 1 1 calc R . .
C31 C 0.2194(9) 0.2326(3) 0.0548(5) 0.059(3) Uani 1 1 d . . .
H31 H 0.2060 0.2296 0.0121 0.070 Uiso 1 1 calc R . .
C33 C 0.4134(9) 0.2129(2) 0.0633(4) 0.047(2) Uani 1 1 d . . .
C34 C 0.4002(11) 0.2034(3) 0.0005(4) 0.064(3) Uani 1 1 d . . .
H34 H 0.3308 0.2039 -0.0242 0.077 Uiso 1 1 calc R . .
C35 C 0.4878(12) 0.1934(3) -0.0243(5) 0.069(3) Uani 1 1 d . . .
H35 H 0.4797 0.1869 -0.0656 0.083 Uiso 1 1 calc R . .
C36 C 0.5868(10) 0.1933(3) 0.0134(5) 0.059(3) Uani 1 1 d . . .
H36 H 0.6494 0.1877 -0.0020 0.070 Uiso 1 1 calc R . .
C37 C 0.5946(9) 0.2014(2) 0.0741(4) 0.049(2) Uani 1 1 d . . .
H37 H 0.6634 0.1999 0.0994 0.059 Uiso 1 1 calc R . .
C38 C 0.8299(10) 0.2292(4) 0.3349(6) 0.087(4) Uani 1 1 d . . .
H38A H 0.8443 0.2501 0.3551 0.130 Uiso 1 1 calc R . .
H38B H 0.8919 0.2228 0.3170 0.130 Uiso 1 1 calc R . .
H38C H 0.8174 0.2129 0.3646 0.130 Uiso 1 1 calc R . .
C39 C 0.8773(10) 0.1883(6) 0.2070(8) 0.145(9) Uani 1 1 d . . .
H39A H 0.9004 0.1831 0.1687 0.218 Uiso 1 1 calc R . .
H39B H 0.8934 0.1701 0.2352 0.218 Uiso 1 1 calc R . .
H39C H 0.9155 0.2075 0.2249 0.218 Uiso 1 1 calc R . .
C40 C 0.7183(17) 0.1395(4) 0.2750(8) 0.118(6) Uani 1 1 d . . .
H40A H 0.7281 0.1265 0.3121 0.177 Uiso 1 1 calc R . .
H40B H 0.7830 0.1382 0.2569 0.177 Uiso 1 1 calc R . .
H40C H 0.6565 0.1313 0.2460 0.177 Uiso 1 1 calc R . .
C40A C 0.136(2) 0.3258(6) 0.3251(11) 0.156(9) Uani 1 1 d . . .
P4 P 0.3690(2) 0.44894(6) 0.22915(12) 0.0485(6) Uani 1 1 d . . .
P5 P 0.1598(2) 0.46380(7) 0.28624(14) 0.0564(7) Uani 1 1 d . . .
P6 P 0.1994(3) 0.51113(10) 0.17482(16) 0.0758(10) Uani 1 1 d . . .
N3 N 0.4134(6) 0.4878(2) 0.3542(4) 0.051(2) Uani 1 1 d . . .
N4 N 0.4412(8) 0.52958(19) 0.2655(5) 0.059(2) Uani 1 1 d . . .
S3 S 0.3798(3) 0.60285(8) 0.41624(19) 0.0808(10) Uani 1 1 d . . .
S4 S -0.2209(3) 0.62665(11) 0.43516(17) 0.0909(11) Uani 1 1 d . . .
O11 O 0.2477(7) 0.54164(19) 0.3045(4) 0.071(2) Uani 1 1 d . . .
O12 O 0.1404(8) 0.4811(3) 0.1380(4) 0.098(3) Uani 1 1 d . . .
O13 O 0.2525(9) 0.5314(4) 0.1270(5) 0.143(5) Uani 1 1 d . . .
O14 O 0.1011(10) 0.5344(3) 0.1839(6) 0.118(4) Uani 1 1 d . . .
O15 O -0.1892(14) 0.6462(4) 0.4909(5) 0.164(6) Uani 1 1 d . . .
O16 O -0.3039(9) 0.6383(4) 0.3901(6) 0.146(5) Uani 1 1 d . . .
O17 O -0.2333(9) 0.5917(3) 0.4494(6) 0.121(4) Uani 1 1 d . . .
O18 O 0.3953(9) 0.6264(3) 0.3723(5) 0.114(4) Uani 1 1 d . . .
O19 O 0.4461(11) 0.6124(3) 0.4776(6) 0.129(4) Uani 1 1 d . . .
O20 O 0.3861(8) 0.5687(2) 0.4051(4) 0.090(3) Uani 1 1 d . . .
F27 F 0.4602(8) 0.50087(19) 0.1471(4) 0.105(3) Uani 1 1 d . . .
F28 F 0.5669(8) 0.4914(2) 0.0543(4) 0.115(3) Uani 1 1 d . . .
F30 F 0.5425(10) 0.3776(2) 0.0794(5) 0.140(4) Uani 1 1 d . . .
F31 F 0.4328(7) 0.38638(17) 0.1687(4) 0.088(2) Uani 1 1 d . . .
F32 F 0.5950(4) 0.47314(13) 0.2643(3) 0.0564(14) Uani 1 1 d . . .
F33 F 0.7657(6) 0.4499(2) 0.3422(4) 0.101(3) Uani 1 1 d . . .
F35 F 0.5620(6) 0.35712(16) 0.3785(4) 0.089(2) Uani 1 1 d . . .
F36 F 0.3896(6) 0.37971(16) 0.3031(4) 0.081(2) Uani 1 1 d . . .
F37 F 0.0295(7) 0.5217(2) 0.3135(4) 0.102(3) Uani 1 1 d . . .
F38 F -0.1762(8) 0.5398(3) 0.2626(6) 0.152(5) Uani 1 1 d . . .
F40 F -0.2123(10) 0.4507(4) 0.1319(7) 0.200(7) Uani 1 1 d . . .
F41 F -0.0133(8) 0.4306(3) 0.1796(5) 0.129(4) Uani 1 1 d . . .
F42 F 0.2241(7) 0.5049(2) 0.4095(3) 0.086(2) Uani 1 1 d . . .
F43 F 0.1552(7) 0.4971(3) 0.5163(4) 0.109(3) Uani 1 1 d . . .
F44 F 0.0202(12) 0.4518(4) 0.5339(7) 0.181(6) Uani 1 1 d . . .
F46 F 0.0084(6) 0.4142(2) 0.3274(4) 0.091(2) Uani 1 1 d . . .
F47 F 0.2160(8) 0.6387(3) 0.4382(7) 0.164(5) Uani 1 1 d . . .
F49 F 0.1709(9) 0.5991(4) 0.3773(7) 0.175(7) Uani 1 1 d . . .
F50 F -0.0883(11) 0.6598(3) 0.3841(6) 0.165(5) Uani 1 1 d . . .
F51 F -0.1085(13) 0.6100(4) 0.3534(7) 0.183(6) Uani 1 1 d . . .
F52 F -0.0123(8) 0.6199(4) 0.4424(6) 0.159(5) Uani 1 1 d . . .
C42 C 0.4337(9) 0.4441(3) 0.1605(4) 0.052(2) Uani 1 1 d . . .
C43 C 0.4736(10) 0.4696(3) 0.1293(5) 0.063(3) Uani 1 1 d . . .
C44 C 0.5306(10) 0.4642(4) 0.0815(6) 0.073(3) Uani 1 1 d . . .
C45 C 0.5535(11) 0.4334(4) 0.0644(6) 0.084(4) Uani 1 1 d . . .
C46 C 0.5191(12) 0.4070(3) 0.0952(7) 0.087(4) Uani 1 1 d . . .
C47 C 0.4602(10) 0.4135(3) 0.1403(6) 0.073(3) Uani 1 1 d . . .
C48 C 0.4842(9) 0.4288(2) 0.2817(5) 0.054(3) Uani 1 1 d . . .
C49 C 0.5837(9) 0.4444(2) 0.2936(5) 0.050(2) Uani 1 1 d . . .
C50 C 0.6732(10) 0.4329(3) 0.3334(6) 0.066(3) Uani 1 1 d . . .
C51 C 0.6655(12) 0.4036(3) 0.3618(6) 0.079(4) Uani 1 1 d . . .
C52 C 0.5690(11) 0.3865(3) 0.3511(5) 0.067(3) Uani 1 1 d . . .
C53 C 0.4801(10) 0.3981(3) 0.3139(5) 0.057(3) Uani 1 1 d . . .
C54 C 0.2537(10) 0.4204(3) 0.2148(6) 0.070(3) Uani 1 1 d . . .
H54A H 0.2071 0.4256 0.1755 0.084 Uiso 1 1 calc R . .
H54B H 0.2808 0.3981 0.2123 0.084 Uiso 1 1 calc R . .
C55 C 0.1873(10) 0.4224(3) 0.2662(6) 0.070(3) Uani 1 1 d . . .
H55A H 0.2269 0.4113 0.3026 0.085 Uiso 1 1 calc R . .
H55B H 0.1183 0.4109 0.2532 0.085 Uiso 1 1 calc R . .
C56 C 0.0177(9) 0.4744(4) 0.2479(6) 0.071(4) Uani 1 1 d . . .
C57 C -0.0286(10) 0.5008(4) 0.2676(7) 0.079(4) Uani 1 1 d . . .
C58 C -0.1369(14) 0.5136(5) 0.2433(8) 0.101(5) Uani 1 1 d . . .
C59 C -0.1966(11) 0.4939(6) 0.1966(10) 0.119(7) Uani 1 1 d . . .
C60 C -0.1554(13) 0.4664(5) 0.1767(8) 0.109(6) Uani 1 1 d . . .
C61 C -0.0500(11) 0.4584(4) 0.2020(7) 0.083(4) Uani 1 1 d . . .
C62 C 0.1194(9) 0.4590(3) 0.3627(6) 0.062(3) Uani 1 1 d . . .
C63 C 0.1578(10) 0.4793(3) 0.4155(6) 0.069(3) Uani 1 1 d . . .
C64 C 0.1218(11) 0.4764(4) 0.4689(7) 0.083(4) Uani 1 1 d . . .
C65 C 0.0484(11) 0.4501(5) 0.4747(7) 0.088(5) Uani 1 1 d . . .
C66 C 0.0108(11) 0.4315(3) 0.4280(7) 0.074(3) Uani 1 1 d . . .
C67 C 0.0489(10) 0.4349(4) 0.3731(7) 0.077(4) Uani 1 1 d . . .
C68 C 0.4461(11) 0.5528(3) 0.2211(7) 0.079(4) Uani 1 1 d . . .
H68 H 0.3938 0.5529 0.1849 0.095 Uiso 1 1 calc R . .
C69 C 0.5275(17) 0.5759(3) 0.2299(11) 0.109(6) Uani 1 1 d . . .
H69 H 0.5289 0.5910 0.1982 0.131 Uiso 1 1 calc R . .
C70 C 0.6052(15) 0.5785(4) 0.2803(11) 0.104(6) Uani 1 1 d . . .
H70 H 0.6626 0.5935 0.2842 0.125 Uiso 1 1 calc R . .
C71 C 0.5918(12) 0.5567(4) 0.3256(8) 0.087(4) Uani 1 1 d . . .
H71 H 0.6381 0.5585 0.3639 0.104 Uiso 1 1 calc R . .
C72 C 0.5116(9) 0.5315(3) 0.3179(6) 0.064(3) Uani 1 1 d . . .
C73 C 0.5036(9) 0.5072(3) 0.3654(5) 0.061(3) Uani 1 1 d . . .
C74 C 0.5843(12) 0.5029(4) 0.4174(7) 0.091(5) Uani 1 1 d . . .
H74 H 0.6451 0.5167 0.4248 0.109 Uiso 1 1 calc R . .
C75 C 0.5733(13) 0.4777(5) 0.4582(8) 0.094(5) Uani 1 1 d . . .
H75 H 0.6260 0.4744 0.4937 0.113 Uiso 1 1 calc R . .
C76 C 0.4820(13) 0.4577(4) 0.4452(6) 0.083(4) Uani 1 1 d . . .
H76 H 0.4738 0.4405 0.4720 0.099 Uiso 1 1 calc R . .
C77 C 0.4026(10) 0.4627(3) 0.3930(5) 0.058(3) Uani 1 1 d . . .
H77 H 0.3421 0.4488 0.3846 0.070 Uiso 1 1 calc R . .
C78 C 0.051(2) 0.4811(6) 0.0824(8) 0.156(9) Uani 1 1 d . . .
H78A H 0.0315 0.4588 0.0704 0.233 Uiso 1 1 calc R . .
H78B H 0.0753 0.4922 0.0489 0.233 Uiso 1 1 calc R . .
H78C H -0.0123 0.4922 0.0921 0.233 Uiso 1 1 calc R . .
C81 C 0.2417(19) 0.6102(4) 0.4261(12) 0.131(9) Uani 1 1 d . . .
C82 C -0.0978(17) 0.6288(5) 0.4022(10) 0.115(6) Uani 1 1 d . . .
C83 C 0.0814(15) 0.6860(6) 0.5488(11) 0.134(7) Uani 1 1 d . . .
C27 C 0.4507(8) 0.2629(2) 0.3151(4) 0.041(2) Uani 1 1 d . . .
H27A H 0.3757 0.2698 0.3003 0.049 Uiso 1 1 calc R . .
H27B H 0.4667 0.2659 0.3596 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.1174(4) 0.71255(17) 0.4957(4) 0.162(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
S2 O9 1.245(14) . ?
S2 O10 1.338(15) . ?
S2 O8 1.459(16) . ?
S2 C40B 1.64(2) . ?
C40B F25 1.20(2) . ?
C40B F24 1.45(2) . ?
C40B F26 1.52(2) . ?
F8 C10 1.210(11) . ?
F45 C66 1.360(14) . ?
F48 C81 1.37(2) . ?
F34 C51 1.291(13) . ?
Cl2 C83 1.76(2) . ?
C79 O13 1.357(18) . ?
C80 O14 1.345(17) . ?
O7 S1 1.563(13) . ?
F21 C40A 1.49(3) . ?
F29 C45 1.286(13) . ?
F39 C59 1.274(15) . ?
Ru1 N2 2.159(8) . ?
Ru1 N1 2.176(8) . ?
Ru1 O1 2.191(7) . ?
Ru1 P3 2.282(3) . ?
Ru1 P1 2.290(3) . ?
Ru1 P2 2.350(2) . ?
Ru2 N4 2.157(10) . ?
Ru2 N3 2.150(9) . ?
Ru2 O11 2.189(8) . ?
Ru2 P4 2.291(3) . ?
Ru2 P6 2.287(3) . ?
Ru2 P5 2.343(3) . ?
P1 C26 1.820(10) . ?
P1 C7 1.842(9) . ?
P1 C1 1.845(11) . ?
P2 C27 1.810(9) . ?
P2 C19 1.851(10) . ?
P2 C13 1.869(10) . ?
P3 O4 1.566(8) . ?
P3 O2 1.598(8) . ?
P3 O3 1.601(8) . ?
N1 C28 1.342(13) . ?
N1 C32 1.352(12) . ?
N2 C37 1.332(13) . ?
N2 C33 1.333(14) . ?
O2 C40 1.423(17) . ?
O3 C39 1.440(16) . ?
O4 C38 1.454(14) . ?
O5 S1 1.361(11) . ?
O6 S1 1.394(11) . ?
F1 C6 1.333(13) . ?
F2 C5 1.351(17) . ?
F3 C4 1.372(17) . ?
F4 C3 1.347(14) . ?
F5 C2 1.321(13) . ?
F6 C12 1.338(12) . ?
F7 C11 1.364(13) . ?
F9 C9 1.330(12) . ?
F10 C8 1.366(12) . ?
F11 C24 1.341(13) . ?
F12 C23 1.325(13) . ?
F13 C22 1.325(15) . ?
F14 C21 1.333(15) . ?
F15 C20 1.335(12) . ?
F16 C18 1.309(14) . ?
F17 C17 1.354(16) . ?
F18 C16 1.340(16) . ?
F19 C15 1.368(15) . ?
F20 C14 1.324(12) . ?
F22 C40A 1.32(2) . ?
F23 C40A 1.27(2) . ?
S1 C40A 1.80(3) . ?
C1 C2 1.342(16) . ?
C1 C6 1.388(16) . ?
C2 C3 1.417(17) . ?
C3 C4 1.33(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.374(19) . ?
C7 C8 1.355(14) . ?
C7 C12 1.429(15) . ?
C8 C9 1.397(15) . ?
C9 C10 1.310(16) . ?
C10 C11 1.338(17) . ?
C11 C12 1.399(15) . ?
C13 C18 1.347(15) . ?
C13 C14 1.372(15) . ?
C14 C15 1.388(15) . ?
C15 C16 1.37(2) . ?
C16 C17 1.32(2) . ?
C17 C18 1.449(17) . ?
C19 C20 1.361(15) . ?
C19 C24 1.407(14) . ?
C20 C21 1.420(17) . ?
C21 C22 1.354(19) . ?
C32 C31 1.382(15) . ?
C32 C33 1.450(15) . ?
C22 C23 1.375(19) . ?
C23 C24 1.358(17) . ?
C26 C27 1.565(14) . ?
C28 C29 1.411(14) . ?
C29 C30 1.338(17) . ?
C30 C31 1.370(18) . ?
C33 C34 1.412(14) . ?
C34 C35 1.364(19) . ?
C35 C36 1.350(19) . ?
C36 C37 1.358(15) . ?
P4 C54 1.824(13) . ?
P4 C48 1.853(12) . ?
P4 C42 1.842(11) . ?
P5 C55 1.786(14) . ?
P5 C62 1.847(15) . ?
P5 C56 1.859(12) . ?
P6 O12 1.568(12) . ?
P6 O14 1.582(13) . ?
P6 O13 1.571(13) . ?
N3 C77 1.352(14) . ?
N3 C73 1.353(16) . ?
N4 C72 1.312(16) . ?
N4 C68 1.364(16) . ?
S3 O18 1.396(10) . ?
S3 O20 1.411(10) . ?
S3 O19 1.495(12) . ?
S3 C81 1.79(2) . ?
S4 O16 1.375(11) . ?
S4 O15 1.452(13) . ?
S4 O17 1.468(14) . ?
S4 C82 1.81(2) . ?
O12 C78 1.49(2) . ?
F27 C43 1.346(16) . ?
F28 C44 1.370(16) . ?
F30 C46 1.289(17) . ?
F31 C47 1.339(15) . ?
F32 C49 1.350(12) . ?
F33 C50 1.321(16) . ?
F35 C52 1.345(14) . ?
F36 C53 1.332(14) . ?
F37 C57 1.409(18) . ?
F38 C58 1.27(2) . ?
F40 C60 1.27(2) . ?
F41 C61 1.342(18) . ?
F42 C63 1.344(17) . ?
F43 C64 1.344(19) . ?
F44 C65 1.41(2) . ?
F46 C67 1.334(17) . ?
F47 C81 1.24(2) . ?
F49 C81 1.33(4) . ?
F50 C82 1.33(2) . ?
F51 C82 1.30(2) . ?
F52 C82 1.30(2) . ?
C42 C43 1.383(16) . ?
C42 C47 1.379(18) . ?
C43 C44 1.386(19) . ?
C44 C45 1.35(2) . ?
C45 C46 1.38(2) . ?
C46 C47 1.358(19) . ?
C48 C49 1.369(15) . ?
C48 C53 1.440(15) . ?
C49 C50 1.364(16) . ?
C50 C51 1.354(19) . ?
C51 C52 1.37(2) . ?
C52 C53 1.332(17) . ?
C54 C55 1.516(19) . ?
C56 C57 1.33(2) . ?
C56 C61 1.35(2) . ?
C57 C58 1.45(2) . ?
C58 C59 1.40(3) . ?
C59 C60 1.33(3) . ?
C60 C61 1.36(2) . ?
C62 C67 1.36(2) . ?
C62 C63 1.431(19) . ?
C63 C64 1.334(19) . ?
C64 C65 1.42(2) . ?
C65 C66 1.29(2) . ?
C66 C67 1.38(2) . ?
C68 C69 1.37(2) . ?
C69 C70 1.33(3) . ?
C70 C71 1.36(3) . ?
C71 C72 1.42(2) . ?
C72 C73 1.450(19) . ?
C73 C74 1.39(2) . ?
C74 C75 1.38(3) . ?
C75 C76 1.38(2) . ?
C76 C77 1.382(17) . ?
C83 Cl1 1.71(3) . ?

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
O9 S2 O10 114.9(12) . . ?
O9 S2 O8 108.1(11) . . ?
O10 S2 O8 83.2(10) . . ?
O9 S2 C40B 105.5(11) . . ?
O10 S2 C40B 133.2(11) . . ?
O8 S2 C40B 106.2(11) . . ?
F25 C40B F24 110.8(19) . . ?
F25 C40B F26 92.8(17) . . ?
F24 C40B F26 76.6(13) . . ?
F25 C40B S2 131.5(19) . . ?
F24 C40B S2 116.5(15) . . ?
F26 C40B S2 107.5(15) . . ?
N2 Ru1 N1 76.2(3) . . ?
N2 Ru1 O1 80.6(3) . . ?
N1 Ru1 O1 90.9(3) . . ?
N2 Ru1 P3 101.8(2) . . ?
N1 Ru1 P3 177.9(2) . . ?
O1 Ru1 P3 88.02(19) . . ?
N2 Ru1 P1 98.0(2) . . ?
N1 Ru1 P1 87.9(2) . . ?
O1 Ru1 P1 178.29(18) . . ?
P3 Ru1 P1 93.16(10) . . ?
N2 Ru1 P2 169.2(2) . . ?
N1 Ru1 P2 94.0(2) . . ?
O1 Ru1 P2 95.37(17) . . ?
P3 Ru1 P2 87.94(9) . . ?
P1 Ru1 P2 85.92(9) . . ?
N4 Ru2 N3 76.0(4) . . ?
N4 Ru2 O11 78.0(4) . . ?
N3 Ru2 O11 89.7(3) . . ?
N4 Ru2 P4 101.6(3) . . ?
N3 Ru2 P4 89.5(2) . . ?
O11 Ru2 P4 179.1(2) . . ?
N4 Ru2 P6 98.5(3) . . ?
N3 Ru2 P6 173.8(3) . . ?
O11 Ru2 P6 86.3(3) . . ?
P4 Ru2 P6 94.53(14) . . ?
N4 Ru2 P5 170.0(3) . . ?
N3 Ru2 P5 97.1(3) . . ?
O11 Ru2 P5 95.0(3) . . ?
P4 Ru2 P5 85.29(11) . . ?
P6 Ru2 P5 88.03(12) . . ?
C26 P1 C7 108.4(5) . . ?
C26 P1 C1 100.0(5) . . ?
C7 P1 C1 95.0(4) . . ?
C26 P1 Ru1 109.3(3) . . ?
C7 P1 Ru1 113.3(3) . . ?
C1 P1 Ru1 128.8(3) . . ?
C27 P2 C19 100.2(5) . . ?
C27 P2 C13 105.9(5) . . ?
C19 P2 C13 94.1(4) . . ?
C27 P2 Ru1 107.3(3) . . ?
C19 P2 Ru1 123.7(3) . . ?
C13 P2 Ru1 122.5(3) . . ?
O4 P3 O2 100.3(5) . . ?
O4 P3 O3 108.8(5) . . ?
O2 P3 O3 102.4(4) . . ?
O4 P3 Ru1 110.6(3) . . ?
O2 P3 Ru1 118.1(3) . . ?
O3 P3 Ru1 115.3(3) . . ?
C28 N1 C32 120.0(8) . . ?
C28 N1 Ru1 125.2(6) . . ?
C32 N1 Ru1 114.8(6) . . ?
C37 N2 C33 116.4(8) . . ?
C37 N2 Ru1 128.6(7) . . ?
C33 N2 Ru1 113.8(7) . . ?
C40 O2 P3 126.7(10) . . ?
C39 O3 P3 130.2(10) . . ?
C38 O4 P3 126.3(8) . . ?
O5 S1 O6 122.3(8) . . ?
O5 S1 O7 110.0(7) . . ?
O6 S1 O7 110.8(7) . . ?
O5 S1 C40A 108.6(10) . . ?
O6 S1 C40A 106.8(10) . . ?
O7 S1 C40A 94.7(9) . . ?
C2 C1 C6 115.0(10) . . ?
C2 C1 P1 124.6(9) . . ?
C6 C1 P1 120.3(8) . . ?
F5 C2 C1 122.7(10) . . ?
F5 C2 C3 113.4(11) . . ?
C1 C2 C3 123.9(11) . . ?
C4 C3 F4 122.4(13) . . ?
C4 C3 C2 118.0(12) . . ?
F4 C3 C2 119.5(12) . . ?
C3 C4 F3 119.8(18) . . ?
C3 C4 C5 120.6(12) . . ?
F3 C4 C5 119.1(16) . . ?
F2 C5 C6 119.8(14) . . ?
F2 C5 C4 120.5(13) . . ?
C6 C5 C4 119.7(13) . . ?
F1 C6 C5 115.7(11) . . ?
F1 C6 C1 121.8(10) . . ?
C5 C6 C1 122.4(11) . . ?
C8 C7 C12 114.3(8) . . ?
C8 C7 P1 121.4(7) . . ?
C12 C7 P1 124.3(7) . . ?
F10 C8 C7 117.9(9) . . ?
F10 C8 C9 117.4(9) . . ?
C7 C8 C9 124.6(9) . . ?
C10 C9 F9 123.1(10) . . ?
C10 C9 C8 118.8(10) . . ?
F9 C9 C8 118.1(10) . . ?
F8 C10 C9 118.4(11) . . ?
F8 C10 C11 120.0(12) . . ?
C9 C10 C11 121.5(10) . . ?
F7 C11 C10 122.8(10) . . ?
F7 C11 C12 116.2(10) . . ?
C10 C11 C12 120.8(11) . . ?
F6 C12 C11 118.8(10) . . ?
F6 C12 C7 121.3(9) . . ?
C11 C12 C7 119.9(10) . . ?
C18 C13 C14 118.9(10) . . ?
C18 C13 P2 124.6(9) . . ?
C14 C13 P2 116.2(7) . . ?
F20 C14 C13 120.5(9) . . ?
F20 C14 C15 118.2(10) . . ?
C13 C14 C15 121.2(11) . . ?
C16 C15 F19 121.6(11) . . ?
C16 C15 C14 120.7(12) . . ?
F19 C15 C14 117.6(11) . . ?
F18 C16 C17 117.5(15) . . ?
F18 C16 C15 123.3(16) . . ?
C17 C16 C15 118.3(11) . . ?
F17 C17 C16 122.7(12) . . ?
F17 C17 C18 115.0(15) . . ?
C16 C17 C18 122.3(13) . . ?
F16 C18 C13 124.3(10) . . ?
F16 C18 C17 117.1(11) . . ?
C13 C18 C17 118.5(13) . . ?
C20 C19 C24 115.2(10) . . ?
C20 C19 P2 123.5(8) . . ?
C24 C19 P2 121.3(8) . . ?
F15 C20 C21 113.8(10) . . ?
F15 C20 C19 123.7(9) . . ?
C21 C20 C19 122.5(11) . . ?
F14 C21 C22 120.1(12) . . ?
F14 C21 C20 120.1(12) . . ?
C22 C21 C20 119.7(12) . . ?
C31 C32 N1 119.7(10) . . ?
C31 C32 C33 124.8(10) . . ?
N1 C32 C33 115.4(9) . . ?
F13 C22 C23 121.2(13) . . ?
F13 C22 C21 119.4(14) . . ?
C23 C22 C21 119.1(11) . . ?
C22 C23 C24 120.5(10) . . ?
C22 C23 F12 120.7(12) . . ?
C24 C23 F12 118.8(12) . . ?
F11 C24 C23 118.0(9) . . ?
F11 C24 C19 119.0(10) . . ?
C23 C24 C19 122.9(10) . . ?
C27 C26 P1 112.2(7) . . ?
N1 C28 C29 120.5(10) . . ?
C30 C29 C28 119.6(11) . . ?
C29 C30 C31 119.4(11) . . ?
C32 C31 C30 120.8(11) . . ?
N2 C33 C34 120.7(11) . . ?
N2 C33 C32 118.7(9) . . ?
C34 C33 C32 120.6(11) . . ?
C35 C34 C33 120.9(12) . . ?
C36 C35 C34 117.2(11) . . ?
C37 C36 C35 119.7(11) . . ?
N2 C37 C36 125.0(11) . . ?
F22 C40A F23 112(2) . . ?
F22 C40A F21 108.9(18) . . ?
F23 C40A F21 118(2) . . ?
F22 C40A S1 109.7(17) . . ?
F23 C40A S1 112.3(17) . . ?
F21 C40A S1 95.6(14) . . ?
C54 P4 C48 108.6(6) . . ?
C54 P4 C42 103.6(5) . . ?
C48 P4 C42 93.5(5) . . ?
C54 P4 Ru2 106.8(4) . . ?
C48 P4 Ru2 114.8(3) . . ?
C42 P4 Ru2 128.0(4) . . ?
C55 P5 C62 102.7(6) . . ?
C55 P5 C56 108.3(7) . . ?
C62 P5 C56 92.6(6) . . ?
C55 P5 Ru2 107.3(5) . . ?
C62 P5 Ru2 124.7(4) . . ?
C56 P5 Ru2 119.2(4) . . ?
O12 P6 O14 103.4(7) . . ?
O12 P6 O13 106.1(7) . . ?
O14 P6 O13 101.5(7) . . ?
O12 P6 Ru2 113.0(4) . . ?
O14 P6 Ru2 112.2(5) . . ?
O13 P6 Ru2 118.9(4) . . ?
C77 N3 C73 119.9(10) . . ?
C77 N3 Ru2 124.4(8) . . ?
C73 N3 Ru2 115.1(8) . . ?
C72 N4 C68 118.5(12) . . ?
C72 N4 Ru2 114.7(9) . . ?
C68 N4 Ru2 125.3(9) . . ?
O18 S3 O20 122.2(8) . . ?
O18 S3 O19 108.8(9) . . ?
O20 S3 O19 111.9(7) . . ?
O18 S3 C81 102.9(10) . . ?
O20 S3 C81 105.6(8) . . ?
O19 S3 C81 103.2(13) . . ?
O16 S4 O15 118.0(12) . . ?
O16 S4 O17 113.1(10) . . ?
O15 S4 O17 111.9(9) . . ?
O16 S4 C82 105.8(9) . . ?
O15 S4 C82 101.2(11) . . ?
O17 S4 C82 105.1(10) . . ?
C78 O12 P6 128.9(14) . . ?
C79 O13 P6 136.0(10) . . ?
C80 O14 P6 137.7(10) . . ?
C43 C42 C47 112.8(11) . . ?
C43 C42 P4 125.0(9) . . ?
C47 C42 P4 121.7(9) . . ?
F27 C43 C44 118.5(12) . . ?
F27 C43 C42 119.3(11) . . ?
C44 C43 C42 122.2(13) . . ?
C43 C44 F28 117.1(15) . . ?
C43 C44 C45 121.5(13) . . ?
F28 C44 C45 121.4(14) . . ?
F29 C45 C44 115.1(14) . . ?
F29 C45 C46 126.0(15) . . ?
C44 C45 C46 118.9(13) . . ?
F30 C46 C47 123.5(15) . . ?
F30 C46 C45 118.9(13) . . ?
C47 C46 C45 117.6(14) . . ?
C46 C47 F31 113.4(13) . . ?
C46 C47 C42 126.9(13) . . ?
F31 C47 C42 119.5(12) . . ?
C49 C48 C53 114.8(10) . . ?
C49 C48 P4 118.7(8) . . ?
C53 C48 P4 126.5(9) . . ?
F32 C49 C50 117.2(11) . . ?
F32 C49 C48 118.5(9) . . ?
C50 C49 C48 124.3(11) . . ?
F33 C50 C51 121.5(12) . . ?
F33 C50 C49 119.9(12) . . ?
C51 C50 C49 118.5(13) . . ?
F34 C51 C50 122.5(14) . . ?
F34 C51 C52 116.4(12) . . ?
C50 C51 C52 120.1(12) . . ?
C53 C52 F35 118.3(13) . . ?
C53 C52 C51 121.7(12) . . ?
F35 C52 C51 120.0(12) . . ?
C52 C53 F36 119.2(11) . . ?
C52 C53 C48 120.5(12) . . ?
F36 C53 C48 120.1(10) . . ?
C55 C54 P4 110.6(9) . . ?
C54 C55 P5 112.9(9) . . ?
C57 C56 C61 112.6(13) . . ?
C57 C56 P5 118.0(11) . . ?
C61 C56 P5 129.3(13) . . ?
C56 C57 F37 121.7(12) . . ?
C56 C57 C58 126.6(16) . . ?
F37 C57 C58 111.5(15) . . ?
F38 C58 C59 122.5(19) . . ?
F38 C58 C57 124.2(18) . . ?
C59 C58 C57 113.3(19) . . ?
F39 C59 C60 121(2) . . ?
F39 C59 C58 117(3) . . ?
C60 C59 C58 122.3(16) . . ?
F40 C60 C59 119(2) . . ?
F40 C60 C61 123(2) . . ?
C59 C60 C61 117.6(17) . . ?
F41 C61 C56 118.1(13) . . ?
F41 C61 C60 114.5(15) . . ?
C56 C61 C60 127.4(17) . . ?
C67 C62 C63 114.1(13) . . ?
C67 C62 P5 121.3(11) . . ?
C63 C62 P5 124.7(10) . . ?
C64 C63 F42 117.6(14) . . ?
C64 C63 C62 123.0(15) . . ?
F42 C63 C62 119.0(12) . . ?
C63 C64 F43 121.3(16) . . ?
C63 C64 C65 117.9(17) . . ?
F43 C64 C65 120.8(14) . . ?
C66 C65 F44 130(2) . . ?
C66 C65 C64 120.8(15) . . ?
F44 C65 C64 108.5(18) . . ?
C65 C66 F45 119.6(14) . . ?
C65 C66 C67 120.3(15) . . ?
F45 C66 C67 119.9(14) . . ?
C62 C67 F46 119.4(13) . . ?
C62 C67 C66 123.6(15) . . ?
F46 C67 C66 116.9(14) . . ?
C69 C68 N4 120.1(16) . . ?
C68 C69 C70 125.1(17) . . ?
C71 C70 C69 112.9(16) . . ?
C70 C71 C72 123.9(18) . . ?
N4 C72 C71 119.2(14) . . ?
N4 C72 C73 117.9(11) . . ?
C71 C72 C73 122.9(14) . . ?
N3 C73 C74 121.5(15) . . ?
N3 C73 C72 115.3(11) . . ?
C74 C73 C72 123.1(15) . . ?
C73 C74 C75 119.2(17) . . ?
C74 C75 C76 118.4(16) . . ?
C77 C76 C75 121.3(16) . . ?
N3 C77 C76 119.6(13) . . ?
F47 C81 F49 109(3) . . ?
F47 C81 F48 109.7(18) . . ?
F49 C81 F48 99.0(18) . . ?
F47 C81 S3 118.1(18) . . ?
F49 C81 S3 110.5(15) . . ?
F48 C81 S3 108.5(17) . . ?
F52 C82 F51 110(2) . . ?
F52 C82 F50 111.0(19) . . ?
F51 C82 F50 108.0(18) . . ?
F52 C82 S4 111.0(15) . . ?
F51 C82 S4 109.6(16) . . ?
F50 C82 S4 107.0(15) . . ?
Cl1 C83 Cl2 109.1(12) . . ?
C26 C27 P2 112.3(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.563
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.171

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.071 0.140 0.495 123 44 ' '
2 -0.071 0.360 0.995 123 44 ' '
3 0.071 0.640 1.005 123 44 ' '
4 0.071 0.860 0.505 123 44 ' '
5 0.317 0.115 0.927 26 9 ' '
6 0.317 0.385 0.427 26 9 ' '
7 0.683 0.615 0.573 26 9 ' '
8 0.683 0.885 0.073 26 9 ' '
_platon_squeeze_details          
;
PLATON SQUEEZE was used to remove the disordered solvents.
 
The electron count of 212 electrons per unit cell could correspond to
21 water molecules per unit cell which is approximately 5 water molecules
per assymetric unit was accounted. The molecular
formula was corrected accordingly in the ins file and completed the refinement. 

As the squeeze command was used to remove the disordered solvents
a void is created.
;
_database_code_depnum_ccdc_archive 'CCDC 936522'
