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

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#
#                 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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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P2 S'
_chemical_formula_sum            'C24 H20 P2 S'
_chemical_formula_weight         402.40

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.2900(12)
_cell_length_b                   13.6210(17)
_cell_length_c                   16.021(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.450(3)
_cell_angle_gamma                90
_cell_volume                     2026.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.324
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36723
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4646
_reflns_number_gt                4298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0380P)²+1.0015P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4646
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.60080(4) 0.77669(3) 0.79368(2) 0.03182(10) Uani 1 1 d . . . . .
P1 P 0.64613(3) 0.69654(2) 0.89192(2) 0.01987(8) Uani 1 1 d . . . . .
P2 P 0.46762(3) 0.65555(2) 0.97524(2) 0.01822(8) Uani 1 1 d . . . . .
C1 C 0.77658(13) 0.75416(9) 0.96337(8) 0.0219(2) Uani 1 1 d . . . . .
C2 C 0.87403(14) 0.82125(10) 0.93107(9) 0.0271(3) Uani 1 1 d . . . . .
H2A H 0.8709 0.8364 0.8732 0.033 Uiso 1 1 calc R U . . .
C3 C 0.97563(15) 0.86594(11) 0.98359(11) 0.0358(3) Uani 1 1 d . . . . .
H3A H 1.0429 0.9107 0.9613 0.043 Uiso 1 1 calc R U . . .
C4 C 0.97928(16) 0.84554(12) 1.06813(11) 0.0402(4) Uani 1 1 d . . . . .
H4A H 1.0492 0.8762 1.1037 0.048 Uiso 1 1 calc R U . . .
C5 C 0.88157(17) 0.78078(13) 1.10101(10) 0.0386(4) Uani 1 1 d . . . . .
H5A H 0.8829 0.7681 1.1593 0.046 Uiso 1 1 calc R U . . .
C6 C 0.78076(15) 0.73392(11) 1.04870(9) 0.0300(3) Uani 1 1 d . . . . .
H6A H 0.7150 0.6882 1.0712 0.036 Uiso 1 1 calc R U . . .
C7 C 0.72056(13) 0.57710(10) 0.86501(8) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.70137(15) 0.54194(12) 0.78362(10) 0.0361(3) Uani 1 1 d . . . . .
H8A H 0.6551 0.5814 0.7421 0.043 Uiso 1 1 calc R U . . .
C9 C 0.75088(17) 0.44825(14) 0.76394(12) 0.0466(4) Uani 1 1 d . . . . .
H9A H 0.7369 0.4236 0.7089 0.056 Uiso 1 1 calc R U . . .
C10 C 0.81995(18) 0.39096(12) 0.82357(12) 0.0442(4) Uani 1 1 d . . . . .
H10A H 0.8531 0.3273 0.8093 0.053 Uiso 1 1 calc R U . . .
C11 C 0.84108(18) 0.42580(11) 0.90384(11) 0.0396(4) Uani 1 1 d . . . . .
H11A H 0.8898 0.3865 0.9446 0.048 Uiso 1 1 calc R U . . .
C12 C 0.79079(16) 0.51869(10) 0.92497(9) 0.0304(3) Uani 1 1 d . . . . .
H12A H 0.8043 0.5424 0.9804 0.036 Uiso 1 1 calc R U . . .
C13 C 0.33060(12) 0.62104(9) 0.89641(7) 0.0186(2) Uani 1 1 d . . . . .
C14 C 0.20949(14) 0.67774(10) 0.87628(8) 0.0252(3) Uani 1 1 d . . . . .
H14A H 0.1997 0.7413 0.8998 0.030 Uiso 1 1 calc R U . . .
C15 C 0.10284(14) 0.64156(11) 0.82184(9) 0.0291(3) Uani 1 1 d . . . . .
H15A H 0.0206 0.6805 0.8087 0.035 Uiso 1 1 calc R U . . .
C16 C 0.11607(14) 0.54918(11) 0.78688(8) 0.0278(3) Uani 1 1 d . . . . .
H16A H 0.0435 0.5250 0.7494 0.033 Uiso 1 1 calc R U . . .
C17 C 0.23559(15) 0.49208(10) 0.80672(8) 0.0266(3) Uani 1 1 d . . . . .
H17A H 0.2447 0.4286 0.7829 0.032 Uiso 1 1 calc R U . . .
C18 C 0.34230(14) 0.52741(9) 0.86143(8) 0.0224(2) Uani 1 1 d . . . . .
H18A H 0.4236 0.4877 0.8751 0.027 Uiso 1 1 calc R U . . .
C19 C 0.41635(12) 0.77656(9) 1.01396(7) 0.0200(2) Uani 1 1 d . . . . .
C20 C 0.38468(13) 0.85985(9) 0.96572(8) 0.0240(3) Uani 1 1 d . . . . .
H20A H 0.3882 0.8564 0.9066 0.029 Uiso 1 1 calc R U . . .
C21 C 0.34808(14) 0.94774(10) 1.00415(9) 0.0281(3) Uani 1 1 d . . . . .
H21A H 0.3250 1.0037 0.9711 0.034 Uiso 1 1 calc R U . . .
C22 C 0.34517(14) 0.95388(10) 1.09060(9) 0.0302(3) Uani 1 1 d . . . . .
H22A H 0.3205 1.0141 1.1166 0.036 Uiso 1 1 calc R U . . .
C23 C 0.37815(14) 0.87227(11) 1.13895(9) 0.0286(3) Uani 1 1 d . . . . .
H23A H 0.3768 0.8766 1.1981 0.034 Uiso 1 1 calc R U . . .
C24 C 0.41319(13) 0.78401(10) 1.10087(8) 0.0237(3) Uani 1 1 d . . . . .
H24A H 0.4352 0.7282 1.1343 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9527(5) . ?
P1 C1 1.8233(12) . ?
P1 C7 1.8237(14) . ?
P1 P2 2.2262(5) . ?
P2 C19 1.8286(13) . ?
P2 C13 1.8317(12) . ?
C1 C6 1.3942(19) . ?
C1 C2 1.3950(18) . ?
C2 C3 1.3890(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3955(19) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.396(2) . ?
C7 C8 1.3962(19) . ?
C8 C9 1.395(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3957(17) . ?
C13 C18 1.3984(17) . ?
C14 C15 1.3933(18) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.3923(17) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.3973(17) . ?
C19 C20 1.3998(17) . ?
C20 C21 1.3923(19) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.3904(19) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?

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
C1 P1 C7 106.41(6) . . ?
C1 P1 S1 113.06(5) . . ?
C7 P1 S1 112.55(5) . . ?
C1 P1 P2 103.00(4) . . ?
C7 P1 P2 102.16(4) . . ?
S1 P1 P2 118.35(2) . . ?
C19 P2 C13 106.43(6) . . ?
C19 P2 P1 100.47(4) . . ?
C13 P2 P1 99.56(4) . . ?
C6 C1 C2 119.41(12) . . ?
C6 C1 P1 122.14(10) . . ?
C2 C1 P1 118.45(10) . . ?
C3 C2 C1 119.99(14) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.33(14) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.17(13) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.07(15) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 120.01(14) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C12 C7 C8 119.57(13) . . ?
C12 C7 P1 121.26(10) . . ?
C8 C7 P1 119.11(11) . . ?
C9 C8 C7 119.32(16) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 120.74(15) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.23(15) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.87(16) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C7 120.25(14) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?
C14 C13 C18 118.85(11) . . ?
C14 C13 P2 124.01(9) . . ?
C18 C13 P2 116.78(9) . . ?
C15 C14 C13 120.35(12) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C16 C15 C14 120.39(13) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.75(12) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 120.26(12) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 120.40(12) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C24 C19 C20 118.82(11) . . ?
C24 C19 P2 114.57(9) . . ?
C20 C19 P2 126.60(10) . . ?
C21 C20 C19 120.20(12) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.27(13) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 120.00(13) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 119.97(13) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.74(12) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?

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
C7 P1 C1 C6 -83.20(12) . . . . ?
S1 P1 C1 C6 152.76(10) . . . . ?
P2 P1 C1 C6 23.86(12) . . . . ?
C7 P1 C1 C2 97.39(11) . . . . ?
S1 P1 C1 C2 -26.65(11) . . . . ?
P2 P1 C1 C2 -155.55(9) . . . . ?
C6 C1 C2 C3 1.09(19) . . . . ?
P1 C1 C2 C3 -179.48(10) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
P1 C1 C6 C5 -179.25(11) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C1 P1 C7 C12 40.36(12) . . . . ?
S1 P1 C7 C12 164.73(10) . . . . ?
P2 P1 C7 C12 -67.29(11) . . . . ?
C1 P1 C7 C8 -142.35(11) . . . . ?
S1 P1 C7 C8 -17.99(12) . . . . ?
P2 P1 C7 C8 109.99(11) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
P1 C7 C8 C9 -176.36(11) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
P1 C7 C12 C11 177.10(11) . . . . ?
C19 P2 C13 C14 -2.94(12) . . . . ?
P1 P2 C13 C14 -106.94(10) . . . . ?
C19 P2 C13 C18 -176.02(9) . . . . ?
P1 P2 C13 C18 79.99(9) . . . . ?
C18 C13 C14 C15 -0.38(19) . . . . ?
P2 C13 C14 C15 -173.33(10) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C13 -0.48(19) . . . . ?
C14 C13 C18 C17 0.75(18) . . . . ?
P2 C13 C18 C17 174.20(10) . . . . ?
C13 P2 C19 C24 129.64(9) . . . . ?
P1 P2 C19 C24 -127.03(9) . . . . ?
C13 P2 C19 C20 -52.01(12) . . . . ?
P1 P2 C19 C20 51.33(11) . . . . ?
C24 C19 C20 C21 -1.22(18) . . . . ?
P2 C19 C20 C21 -179.51(10) . . . . ?
C19 C20 C21 C22 1.12(19) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C20 C19 C24 C23 0.50(18) . . . . ?
P2 C19 C24 C23 178.99(10) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 976592'
#######################################################################
#
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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H44 P2 S'
_chemical_formula_sum            'C24 H44 P2 S'
_chemical_formula_weight         426.59

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.6898(9)
_cell_length_b                   21.4377(19)
_cell_length_c                   11.299(1)
_cell_angle_alpha                90
_cell_angle_beta                 110.251(2)
_cell_angle_gamma                90
_cell_volume                     2429.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    7631
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.54

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22191
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5579
_reflns_number_gt                4642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.6846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5579
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72743(5) 0.64715(2) 0.94495(4) 0.02923(13) Uani 1 1 d . . . . .
P1 P 0.68303(4) 0.64090(2) 0.76081(4) 0.02107(12) Uani 1 1 d . . . . .
P2 P 0.59642(4) 0.55085(2) 0.67195(4) 0.02099(12) Uani 1 1 d . . . . .
C1 C 0.5482(3) 0.69638(14) 0.6788(3) 0.0224(6) Uani 0.741(8) 1 d . . P A 1
H1A H 0.4666 0.6809 0.6935 0.027 Uiso 0.741(8) 1 calc R U P A 1
C2 C 0.5118(5) 0.69956(19) 0.5348(3) 0.0374(9) Uani 0.741(8) 1 d . . P A 1
H2A H 0.4977 0.6570 0.4984 0.045 Uiso 0.741(8) 1 calc R U P A 1
H2B H 0.5848 0.7195 0.5135 0.045 Uiso 0.741(8) 1 calc R U P A 1
C3 C 0.3808(8) 0.7389(4) 0.4802(8) 0.057(2) Uani 0.741(8) 1 d . . P A 1
H3A H 0.3552 0.7416 0.3874 0.069 Uiso 0.741(8) 1 calc R U P A 1
H3B H 0.3078 0.7175 0.4992 0.069 Uiso 0.741(8) 1 calc R U P A 1
C4 C 0.3973(4) 0.80186(15) 0.5334(3) 0.0418(9) Uani 0.741(8) 1 d . . P A 1
H4A H 0.3114 0.8245 0.5001 0.050 Uiso 0.741(8) 1 calc R U P A 1
H4B H 0.4635 0.8248 0.5069 0.050 Uiso 0.741(8) 1 calc R U P A 1
C5 C 0.4420(10) 0.8004(3) 0.6729(10) 0.047(3) Uani 0.741(8) 1 d . . P A 1
H5A H 0.3707 0.7821 0.6991 0.056 Uiso 0.741(8) 1 calc R U P A 1
H5B H 0.4573 0.8437 0.7054 0.056 Uiso 0.741(8) 1 calc R U P A 1
C6 C 0.5714(5) 0.7623(2) 0.7319(5) 0.0492(12) Uani 0.741(8) 1 d . . P A 1
H6A H 0.6454 0.7821 0.7119 0.059 Uiso 0.741(8) 1 calc R U P A 1
H6B H 0.5959 0.7611 0.8248 0.059 Uiso 0.741(8) 1 calc R U P A 1
C1A C 0.5828(11) 0.7071(5) 0.6610(9) 0.027(2) Uiso 0.259(8) 1 d . . P A 2
H1A1 H 0.6462 0.7315 0.6316 0.032 Uiso 0.259(8) 1 calc R U P A 2
C2A C 0.4684(9) 0.6875(4) 0.5424(9) 0.021(2) Uiso 0.259(8) 1 d . . P A 2
H2A1 H 0.5046 0.6612 0.4897 0.025 Uiso 0.259(8) 1 calc R U P A 2
H2A2 H 0.4048 0.6617 0.5674 0.025 Uiso 0.259(8) 1 calc R U P A 2
C3A C 0.397(2) 0.7398(11) 0.468(2) 0.034(4) Uiso 0.259(8) 1 d . . P A 2
H3A1 H 0.3204 0.7242 0.3962 0.041 Uiso 0.259(8) 1 calc R U P A 2
H3A2 H 0.4571 0.7626 0.4326 0.041 Uiso 0.259(8) 1 calc R U P A 2
C4A C 0.3453(11) 0.7863(5) 0.5514(9) 0.040(3) Uiso 0.259(8) 1 d . . P A 2
H4A1 H 0.3131 0.8254 0.5040 0.048 Uiso 0.259(8) 1 calc R U P A 2
H4A2 H 0.2698 0.7669 0.5694 0.048 Uiso 0.259(8) 1 calc R U P A 2
C5A C 0.456(3) 0.8011(14) 0.674(4) 0.063(10) Uiso 0.259(8) 1 d . . P A 2
H5A1 H 0.5147 0.8327 0.6568 0.075 Uiso 0.259(8) 1 calc R U P A 2
H5A2 H 0.4151 0.8204 0.7318 0.075 Uiso 0.259(8) 1 calc R U P A 2
C6A C 0.5372(12) 0.7493(6) 0.7389(12) 0.031(3) Uiso 0.259(8) 1 d . . P A 2
H6A1 H 0.4857 0.7247 0.7806 0.037 Uiso 0.259(8) 1 calc R U P A 2
H6A2 H 0.6164 0.7662 0.8061 0.037 Uiso 0.259(8) 1 calc R U P A 2
C7 C 0.49065(16) 0.52804(9) 0.76683(17) 0.0237(4) Uani 1 1 d . . . . .
H7A H 0.5498 0.5221 0.8566 0.028 Uiso 1 1 calc R U . . .
C8 C 0.42647(18) 0.46518(9) 0.71454(19) 0.0279(4) Uani 1 1 d . . . . .
H8A H 0.3730 0.4699 0.6240 0.034 Uiso 1 1 calc R U . . .
H8B H 0.4975 0.4342 0.7218 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3369(2) 0.44097(10) 0.7846(2) 0.0373(5) Uani 1 1 d . . . . .
H9A H 0.2935 0.4017 0.7448 0.045 Uiso 1 1 calc R U . . .
H9B H 0.3919 0.4317 0.8732 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2307(2) 0.48852(11) 0.7821(2) 0.0407(5) Uani 1 1 d . . . . .
H10A H 0.1782 0.4730 0.8330 0.049 Uiso 1 1 calc R U . . .
H10B H 0.1693 0.4943 0.6943 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2943(2) 0.55061(11) 0.8347(2) 0.0376(5) Uani 1 1 d . . . . .
H11A H 0.3488 0.5455 0.9249 0.045 Uiso 1 1 calc R U . . .
H11B H 0.2234 0.5814 0.8287 0.045 Uiso 1 1 calc R U . . .
C12 C 0.38256(18) 0.57526(9) 0.7633(2) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.3269 0.5838 0.6745 0.036 Uiso 1 1 calc R U . . .
H12B H 0.4247 0.6149 0.8019 0.036 Uiso 1 1 calc R U . . .
C13 C 0.83393(18) 0.65076(9) 0.71826(18) 0.0258(4) Uani 1 1 d . . . . .
H13A H 0.8980 0.6185 0.7686 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9031(2) 0.71298(10) 0.7619(2) 0.0392(5) Uani 1 1 d . . . . .
H14A H 0.9133 0.7203 0.8513 0.047 Uiso 1 1 calc R U . . .
H14B H 0.8485 0.7472 0.7108 0.047 Uiso 1 1 calc R U . . .
C15 C 1.0407(2) 0.71213(11) 0.7474(2) 0.0445(6) Uani 1 1 d . . . . .
H15A H 1.0845 0.7531 0.7735 0.053 Uiso 1 1 calc R U . . .
H15B H 1.0969 0.6799 0.8039 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0310(2) 0.69878(14) 0.6145(3) 0.0546(7) Uani 1 1 d . . . . .
H16A H 1.1218 0.6960 0.6102 0.065 Uiso 1 1 calc R U . . .
H16B H 0.9838 0.7335 0.5593 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9570(3) 0.63833(15) 0.5674(3) 0.0584(7) Uani 1 1 d . . . . .
H17A H 1.0104 0.6030 0.6156 0.070 Uiso 1 1 calc R U . . .
H17B H 0.9465 0.6325 0.4775 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8189(2) 0.63760(11) 0.5808(2) 0.0372(5) Uani 1 1 d . . . . .
H18A H 0.7613 0.6697 0.5253 0.045 Uiso 1 1 calc R U . . .
H18B H 0.7765 0.5964 0.5551 0.045 Uiso 1 1 calc R U . . .
C19 C 0.74668(16) 0.49841(8) 0.73412(17) 0.0227(4) Uani 1 1 d . . . . .
H19A H 0.8248 0.5241 0.7341 0.027 Uiso 1 1 calc R U . . .
C20 C 0.73635(19) 0.44473(9) 0.64153(18) 0.0280(4) Uani 1 1 d . . . . .
H20A H 0.6610 0.4172 0.6388 0.034 Uiso 1 1 calc R U . . .
H20B H 0.7184 0.4618 0.5558 0.034 Uiso 1 1 calc R U . . .
C21 C 0.86525(19) 0.40670(10) 0.6811(2) 0.0331(4) Uani 1 1 d . . . . .
H21A H 0.8545 0.3712 0.6224 0.040 Uiso 1 1 calc R U . . .
H21B H 0.9388 0.4332 0.6753 0.040 Uiso 1 1 calc R U . . .
C22 C 0.90131(19) 0.38220(9) 0.8146(2) 0.0336(5) Uani 1 1 d . . . . .
H22A H 0.9881 0.3603 0.8390 0.040 Uiso 1 1 calc R U . . .
H22B H 0.8330 0.3518 0.8182 0.040 Uiso 1 1 calc R U . . .
C23 C 0.91017(19) 0.43510(10) 0.9073(2) 0.0337(5) Uani 1 1 d . . . . .
H23A H 0.9858 0.4627 0.9112 0.040 Uiso 1 1 calc R U . . .
H23B H 0.9277 0.4175 0.9925 0.040 Uiso 1 1 calc R U . . .
C24 C 0.78138(17) 0.47369(9) 0.86889(17) 0.0270(4) Uani 1 1 d . . . . .
H24A H 0.7073 0.4474 0.8743 0.032 Uiso 1 1 calc R U . . .
H24B H 0.7928 0.5092 0.9278 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9720(7) . ?
P1 C13 1.8479(19) . ?
P1 C1 1.851(3) . ?
P1 C1A 1.896(10) . ?
P1 P2 2.2246(6) . ?
P2 C7 1.8724(18) . ?
P2 C19 1.8857(17) . ?
C1 C6 1.522(5) . ?
C1 C2 1.538(5) . ?
C1 H1A 1.0000 . ?
C2 C3 1.567(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.463(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.480(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.545(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1A C6A 1.459(16) . ?
C1A C2A 1.527(13) . ?
C1A H1A1 1.0000 . ?
C2A C3A 1.45(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.60(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.51(4) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.45(3) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7 C12 1.526(2) . ?
C7 C8 1.535(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.529(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.522(3) . ?
C13 C18 1.531(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.536(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.535(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.532(3) . ?
C19 C20 1.533(2) . ?
C19 H19A 1.0000 . ?
C20 C21 1.529(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.534(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C13 P1 C1 113.25(15) . . ?
C13 P1 C1A 97.1(4) . . ?
C13 P1 S1 110.72(6) . . ?
C1 P1 S1 110.25(10) . . ?
C1A P1 S1 117.2(3) . . ?
C13 P1 P2 104.25(6) . . ?
C1 P1 P2 101.62(10) . . ?
C1A P1 P2 108.6(3) . . ?
S1 P1 P2 116.47(3) . . ?
C7 P2 C19 103.67(8) . . ?
C7 P2 P1 101.98(6) . . ?
C19 P2 P1 100.46(6) . . ?
C6 C1 C2 108.9(4) . . ?
C6 C1 P1 114.0(2) . . ?
C2 C1 P1 115.2(2) . . ?
C6 C1 H1A 106.0 . . ?
C2 C1 H1A 106.0 . . ?
P1 C1 H1A 106.0 . . ?
C1 C2 C3 107.7(4) . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 111.7(6) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.5(5) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 112.5(6) . . ?
C4 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C1 C6 C5 108.8(4) . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6A C1A C2A 111.5(10) . . ?
C6A C1A P1 110.0(8) . . ?
C2A C1A P1 115.6(7) . . ?
C6A C1A H1A1 106.4 . . ?
C2A C1A H1A1 106.4 . . ?
P1 C1A H1A1 106.4 . . ?
C3A C2A C1A 113.4(12) . . ?
C3A C2A H2A1 108.9 . . ?
C1A C2A H2A1 108.9 . . ?
C3A C2A H2A2 108.9 . . ?
C1A C2A H2A2 108.9 . . ?
H2A1 C2A H2A2 107.7 . . ?
C2A C3A C4A 110.9(17) . . ?
C2A C3A H3A1 109.5 . . ?
C4A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
C4A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 108.1 . . ?
C5A C4A C3A 110.7(17) . . ?
C5A C4A H4A1 109.5 . . ?
C3A C4A H4A1 109.5 . . ?
C5A C4A H4A2 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
C6A C5A C4A 116(2) . . ?
C6A C5A H5A1 108.2 . . ?
C4A C5A H5A1 108.2 . . ?
C6A C5A H5A2 108.2 . . ?
C4A C5A H5A2 108.2 . . ?
H5A1 C5A H5A2 107.3 . . ?
C5A C6A C1A 116.1(18) . . ?
C5A C6A H6A1 108.3 . . ?
C1A C6A H6A1 108.3 . . ?
C5A C6A H6A2 108.3 . . ?
C1A C6A H6A2 108.3 . . ?
H6A1 C6A H6A2 107.4 . . ?
C12 C7 C8 109.80(14) . . ?
C12 C7 P2 114.42(13) . . ?
C8 C7 P2 106.67(12) . . ?
C12 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
P2 C7 H7A 108.6 . . ?
C9 C8 C7 112.05(16) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.12(17) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.55(17) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.73(18) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 110.85(16) . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 111.04(17) . . ?
C14 C13 P1 112.67(14) . . ?
C18 C13 P1 116.65(13) . . ?
C14 C13 H13A 105.1 . . ?
C18 C13 H13A 105.1 . . ?
P1 C13 H13A 105.1 . . ?
C13 C14 C15 109.30(18) . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 111.89(19) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 111.3(2) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 112.1(2) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C13 C18 C17 109.38(18) . . ?
C13 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C24 C19 C20 110.74(15) . . ?
C24 C19 P2 117.29(12) . . ?
C20 C19 P2 110.02(12) . . ?
C24 C19 H19A 106.0 . . ?
C20 C19 H19A 106.0 . . ?
P2 C19 H19A 106.0 . . ?
C21 C20 C19 110.86(15) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 111.62(16) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.10(17) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.74(15) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 110.64(16) . . ?
C19 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?

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
C13 P1 C1 C6 -76.1(4) . . . . ?
C1A P1 C1 C6 -69.8(12) . . . . ?
S1 P1 C1 C6 48.6(5) . . . . ?
P2 P1 C1 C6 172.7(4) . . . . ?
C13 P1 C1 C2 50.8(4) . . . . ?
C1A P1 C1 C2 57.1(12) . . . . ?
S1 P1 C1 C2 175.5(3) . . . . ?
P2 P1 C1 C2 -60.4(4) . . . . ?
C6 C1 C2 C3 -60.7(7) . . . . ?
P1 C1 C2 C3 169.8(4) . . . . ?
C1 C2 C3 C4 58.9(8) . . . . ?
C2 C3 C4 C5 -56.1(9) . . . . ?
C3 C4 C5 C6 55.4(10) . . . . ?
C2 C1 C6 C5 60.2(8) . . . . ?
P1 C1 C6 C5 -169.6(5) . . . . ?
C4 C5 C6 C1 -57.3(9) . . . . ?
C13 P1 C1A C6A -126.0(9) . . . . ?
C1 P1 C1A C6A 59.8(12) . . . . ?
S1 P1 C1A C6A -8.3(10) . . . . ?
P2 P1 C1A C6A 126.3(8) . . . . ?
C13 P1 C1A C2A 106.6(9) . . . . ?
C1 P1 C1A C2A -67.6(13) . . . . ?
S1 P1 C1A C2A -135.7(8) . . . . ?
P2 P1 C1A C2A -1.1(10) . . . . ?
C6A C1A C2A C3A 54.9(18) . . . . ?
P1 C1A C2A C3A -178.4(11) . . . . ?
C1A C2A C3A C4A -54.7(19) . . . . ?
C2A C3A C4A C5A 48(2) . . . . ?
C3A C4A C5A C6A -43(3) . . . . ?
C4A C5A C6A C1A 46(3) . . . . ?
C2A C1A C6A C5A -49(2) . . . . ?
P1 C1A C6A C5A -178.2(17) . . . . ?
C19 P2 C7 C12 163.20(13) . . . . ?
P1 P2 C7 C12 59.17(14) . . . . ?
C19 P2 C7 C8 -75.17(13) . . . . ?
P1 P2 C7 C8 -179.21(11) . . . . ?
C12 C7 C8 C9 -55.6(2) . . . . ?
P2 C7 C8 C9 179.88(13) . . . . ?
C7 C8 C9 C10 55.8(2) . . . . ?
C8 C9 C10 C11 -55.3(3) . . . . ?
C9 C10 C11 C12 56.4(2) . . . . ?
C8 C7 C12 C11 55.7(2) . . . . ?
P2 C7 C12 C11 175.60(13) . . . . ?
C10 C11 C12 C7 -57.2(2) . . . . ?
C1 P1 C13 C14 65.89(18) . . . . ?
C1A P1 C13 C14 64.1(3) . . . . ?
S1 P1 C13 C14 -58.53(15) . . . . ?
P2 P1 C13 C14 175.48(13) . . . . ?
C1 P1 C13 C18 -64.26(19) . . . . ?
C1A P1 C13 C18 -66.0(3) . . . . ?
S1 P1 C13 C18 171.32(14) . . . . ?
P2 P1 C13 C18 45.32(16) . . . . ?
C18 C13 C14 C15 -58.4(2) . . . . ?
P1 C13 C14 C15 168.62(15) . . . . ?
C13 C14 C15 C16 57.3(3) . . . . ?
C14 C15 C16 C17 -55.5(3) . . . . ?
C15 C16 C17 C18 54.7(3) . . . . ?
C14 C13 C18 C17 57.6(3) . . . . ?
P1 C13 C18 C17 -171.46(17) . . . . ?
C16 C17 C18 C13 -55.3(3) . . . . ?
C7 P2 C19 C24 -25.17(15) . . . . ?
P1 P2 C19 C24 80.03(13) . . . . ?
C7 P2 C19 C20 102.56(13) . . . . ?
P1 P2 C19 C20 -152.24(11) . . . . ?
C24 C19 C20 C21 -56.3(2) . . . . ?
P2 C19 C20 C21 172.41(13) . . . . ?
C19 C20 C21 C22 56.2(2) . . . . ?
C20 C21 C22 C23 -55.3(2) . . . . ?
C21 C22 C23 C24 55.1(2) . . . . ?
C20 C19 C24 C23 55.9(2) . . . . ?
P2 C19 C24 C23 -176.72(13) . . . . ?
C22 C23 C24 C19 -55.5(2) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 976593'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H35 Cl P2 Ru S, 0.5(C5 H12), C4 H8 O'
_chemical_formula_sum            'C40.50 H49 Cl O P2 Ru S'
_chemical_formula_weight         782.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   28.8822(9)
_cell_length_b                   17.6795(6)
_cell_length_c                   15.4946(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.449(1)
_cell_angle_gamma                90.00
_cell_volume                     7626.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    216
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      64.77

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_absorpt_coefficient_mu    5.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Bruker ImuS'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50571
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         66.71
_reflns_number_total             13049
_reflns_number_gt                12445
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+45.6504P] 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         13049
_refine_ls_number_parameters     778
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.888564(14) 0.48081(2) 0.70039(3) 0.01456(10) Uani 1 1 d . . .
Cl1A Cl 0.89886(5) 0.34533(7) 0.71208(9) 0.0213(3) Uani 1 1 d . . .
S1A S 0.98514(5) 0.48235(8) 0.61304(9) 0.0214(3) Uani 1 1 d . . .
P1A P 0.90895(5) 0.47702(8) 0.56757(9) 0.0167(3) Uani 1 1 d . . .
P2A P 0.97009(5) 0.49175(7) 0.74089(9) 0.0161(3) Uani 1 1 d . . .
C1A C 0.8935(2) 0.5513(3) 0.4819(4) 0.0236(12) Uani 1 1 d . . .
C2A C 0.8506(3) 0.5454(4) 0.4170(5) 0.0407(17) Uani 1 1 d . . .
H2AA H 0.8305 0.5029 0.4168 0.049 Uiso 1 1 calc R . .
C3A C 0.8364(3) 0.6005(5) 0.3518(5) 0.057(2) Uani 1 1 d . . .
H3AA H 0.8064 0.5964 0.3083 0.068 Uiso 1 1 calc R . .
C4A C 0.8661(3) 0.6615(4) 0.3505(5) 0.047(2) Uani 1 1 d . . .
H4AA H 0.8567 0.6990 0.3053 0.056 Uiso 1 1 calc R . .
C5A C 0.9089(3) 0.6679(4) 0.4139(4) 0.0361(16) Uani 1 1 d . . .
H5AA H 0.9294 0.7096 0.4127 0.043 Uiso 1 1 calc R . .
C6A C 0.9225(2) 0.6131(3) 0.4803(4) 0.0282(13) Uani 1 1 d . . .
H6AA H 0.9521 0.6182 0.5250 0.034 Uiso 1 1 calc R . .
C7A C 0.8966(2) 0.3939(3) 0.4955(4) 0.0211(12) Uani 1 1 d . . .
C8A C 0.9250(2) 0.3751(3) 0.4391(4) 0.0286(14) Uani 1 1 d . . .
H8AA H 0.9525 0.4046 0.4394 0.034 Uiso 1 1 calc R . .
C9A C 0.9132(3) 0.3130(4) 0.3824(4) 0.0343(15) Uani 1 1 d . . .
H9AA H 0.9333 0.2993 0.3454 0.041 Uiso 1 1 calc R . .
C10A C 0.8727(3) 0.2716(4) 0.3795(4) 0.0358(16) Uani 1 1 d . . .
H10A H 0.8642 0.2302 0.3393 0.043 Uiso 1 1 calc R . .
C11A C 0.8442(3) 0.2903(4) 0.4355(4) 0.0386(16) Uani 1 1 d . . .
H11A H 0.8163 0.2613 0.4342 0.046 Uiso 1 1 calc R . .
C12A C 0.8562(2) 0.3509(4) 0.4932(4) 0.0271(13) Uani 1 1 d . . .
H12A H 0.8366 0.3633 0.5317 0.032 Uiso 1 1 calc R . .
C13A C 0.9986(2) 0.5794(3) 0.7899(4) 0.0194(11) Uani 1 1 d . . .
C14A C 0.9882(2) 0.6472(3) 0.7429(4) 0.0236(12) Uani 1 1 d . . .
H14A H 0.9687 0.6469 0.6829 0.028 Uiso 1 1 calc R . .
C15A C 1.0059(2) 0.7150(3) 0.7832(4) 0.0272(13) Uani 1 1 d . . .
H15A H 0.9990 0.7607 0.7501 0.033 Uiso 1 1 calc R . .
C16A C 1.0335(2) 0.7168(3) 0.8710(4) 0.0271(13) Uani 1 1 d . . .
H16A H 1.0452 0.7635 0.8985 0.033 Uiso 1 1 calc R . .
C17A C 1.0439(2) 0.6496(3) 0.9184(4) 0.0256(13) Uani 1 1 d . . .
H17A H 1.0630 0.6504 0.9787 0.031 Uiso 1 1 calc R . .
C18A C 1.0265(2) 0.5813(3) 0.8782(4) 0.0244(12) Uani 1 1 d . . .
H18A H 1.0338 0.5356 0.9113 0.029 Uiso 1 1 calc R . .
C19A C 1.0107(2) 0.4214(3) 0.8066(4) 0.0211(12) Uani 1 1 d . . .
C20A C 0.9968(2) 0.3809(3) 0.8721(4) 0.0232(12) Uani 1 1 d . . .
H20A H 0.9658 0.3887 0.8807 0.028 Uiso 1 1 calc R . .
C21A C 1.0280(2) 0.3290(3) 0.9254(4) 0.0261(13) Uani 1 1 d . . .
H21A H 1.0183 0.3016 0.9703 0.031 Uiso 1 1 calc R . .
C22A C 1.0728(2) 0.3175(4) 0.9129(4) 0.0292(14) Uani 1 1 d . . .
H22A H 1.0939 0.2818 0.9489 0.035 Uiso 1 1 calc R . .
C23A C 1.0871(2) 0.3576(4) 0.8483(4) 0.0312(14) Uani 1 1 d . . .
H23A H 1.1182 0.3498 0.8401 0.037 Uiso 1 1 calc R . .
C24A C 1.0560(2) 0.4093(3) 0.7950(4) 0.0249(12) Uani 1 1 d . . .
H24A H 1.0659 0.4366 0.7501 0.030 Uiso 1 1 calc R . .
C25A C 0.8160(2) 0.4700(3) 0.7228(4) 0.0236(8) Uani 1 1 d U . .
C26A C 0.8497(2) 0.4905(3) 0.8046(4) 0.0229(8) Uani 1 1 d U . .
C27A C 0.8687(2) 0.5626(3) 0.7929(4) 0.0242(8) Uani 1 1 d U . .
C28A C 0.8484(2) 0.5865(3) 0.7020(4) 0.0252(8) Uani 1 1 d U . .
C29A C 0.8147(2) 0.5294(3) 0.6597(4) 0.0257(8) Uani 1 1 d U . .
C30A C 0.7861(2) 0.3992(4) 0.7056(5) 0.0400(17) Uani 1 1 d . . .
H30A H 0.7714 0.3909 0.7550 0.060 Uiso 1 1 calc R . .
H30B H 0.8065 0.3560 0.7011 0.060 Uiso 1 1 calc R . .
H30C H 0.7608 0.4046 0.6494 0.060 Uiso 1 1 calc R . .
C31A C 0.8587(3) 0.4480(4) 0.8912(5) 0.0417(18) Uani 1 1 d . . .
H31A H 0.8346 0.4626 0.9224 0.063 Uiso 1 1 calc R . .
H31B H 0.8908 0.4602 0.9288 0.063 Uiso 1 1 calc R . .
H31C H 0.8564 0.3936 0.8790 0.063 Uiso 1 1 calc R . .
C32A C 0.9006(2) 0.6099(4) 0.8642(5) 0.0382(17) Uani 1 1 d . . .
H32A H 0.8808 0.6430 0.8907 0.057 Uiso 1 1 calc R . .
H32B H 0.9216 0.6407 0.8381 0.057 Uiso 1 1 calc R . .
H32C H 0.9202 0.5770 0.9107 0.057 Uiso 1 1 calc R . .
C33A C 0.8545(3) 0.6624(4) 0.6636(6) 0.0451(18) Uani 1 1 d . . .
H33A H 0.8276 0.6952 0.6665 0.068 Uiso 1 1 calc R . .
H33B H 0.8552 0.6565 0.6010 0.068 Uiso 1 1 calc R . .
H33C H 0.8847 0.6852 0.6980 0.068 Uiso 1 1 calc R . .
C34A C 0.7803(3) 0.5370(6) 0.5702(5) 0.053(2) Uani 1 1 d . . .
H34A H 0.7507 0.5608 0.5764 0.080 Uiso 1 1 calc R . .
H34B H 0.7729 0.4868 0.5432 0.080 Uiso 1 1 calc R . .
H34C H 0.7945 0.5684 0.5319 0.080 Uiso 1 1 calc R . .
Ru1B Ru 0.612474(14) 0.49163(2) 0.80763(3) 0.01326(10) Uani 1 1 d . . .
Cl1B Cl 0.60966(5) 0.35562(7) 0.82589(9) 0.0216(3) Uani 1 1 d . . .
S1B S 0.51454(5) 0.47810(8) 0.62812(9) 0.0188(3) Uani 1 1 d . . .
P1B P 0.53057(5) 0.49438(7) 0.77006(9) 0.0145(3) Uani 1 1 d . . .
P2B P 0.59078(5) 0.47832(7) 0.65531(8) 0.0147(3) Uani 1 1 d . . .
C1B C 0.49810(19) 0.5798(3) 0.7861(3) 0.0173(11) Uani 1 1 d . . .
C2B C 0.4709(2) 0.5806(3) 0.8478(4) 0.0215(12) Uani 1 1 d . . .
H2BA H 0.4665 0.5352 0.8776 0.026 Uiso 1 1 calc R . .
C3B C 0.4499(2) 0.6476(3) 0.8661(4) 0.0258(13) Uani 1 1 d . . .
H3BA H 0.4313 0.6477 0.9083 0.031 Uiso 1 1 calc R . .
C4B C 0.4560(2) 0.7139(3) 0.8232(4) 0.0274(13) Uani 1 1 d . . .
H4BA H 0.4416 0.7596 0.8354 0.033 Uiso 1 1 calc R . .
C5B C 0.4834(2) 0.7131(3) 0.7623(4) 0.0265(13) Uani 1 1 d . . .
H5BA H 0.4878 0.7587 0.7330 0.032 Uiso 1 1 calc R . .
C6B C 0.5045(2) 0.6470(3) 0.7434(4) 0.0213(12) Uani 1 1 d . . .
H6BA H 0.5233 0.6474 0.7016 0.026 Uiso 1 1 calc R . .
C7B C 0.4930(2) 0.4226(3) 0.8025(4) 0.0185(11) Uani 1 1 d . . .
C8B C 0.4469(2) 0.4084(3) 0.7481(4) 0.0237(12) Uani 1 1 d . . .
H8BA H 0.4357 0.4342 0.6927 0.028 Uiso 1 1 calc R . .
C9B C 0.4176(2) 0.3570(4) 0.7748(4) 0.0276(13) Uani 1 1 d . . .
H9BA H 0.3859 0.3483 0.7384 0.033 Uiso 1 1 calc R . .
C10B C 0.4341(2) 0.3179(3) 0.8550(4) 0.0266(13) Uani 1 1 d . . .
H10B H 0.4141 0.2817 0.8726 0.032 Uiso 1 1 calc R . .
C11B C 0.4797(2) 0.3316(3) 0.9089(4) 0.0252(13) Uani 1 1 d . . .
H11B H 0.4909 0.3053 0.9640 0.030 Uiso 1 1 calc R . .
C12B C 0.5095(2) 0.3841(3) 0.8826(4) 0.0207(12) Uani 1 1 d . . .
H12B H 0.5410 0.3934 0.9196 0.025 Uiso 1 1 calc R . .
C13B C 0.60180(19) 0.5506(3) 0.5777(3) 0.0182(11) Uani 1 1 d . . .
C14B C 0.5717(2) 0.6129(3) 0.5525(4) 0.0236(12) Uani 1 1 d . . .
H14B H 0.5442 0.6180 0.5745 0.028 Uiso 1 1 calc R . .
C15B C 0.5815(2) 0.6677(3) 0.4955(4) 0.0287(14) Uani 1 1 d . . .
H15B H 0.5604 0.7094 0.4778 0.034 Uiso 1 1 calc R . .
C16B C 0.6222(2) 0.6614(4) 0.4647(4) 0.0328(15) Uani 1 1 d . . .
H16B H 0.6296 0.6997 0.4275 0.039 Uiso 1 1 calc R . .
C17B C 0.6519(2) 0.5995(5) 0.4878(5) 0.0419(18) Uani 1 1 d . . .
H17B H 0.6792 0.5945 0.4652 0.050 Uiso 1 1 calc R . .
C18B C 0.6418(2) 0.5442(4) 0.5446(4) 0.0329(15) Uani 1 1 d . . .
H18B H 0.6625 0.5018 0.5607 0.039 Uiso 1 1 calc R . .
C19B C 0.6062(2) 0.3929(3) 0.6024(3) 0.0185(11) Uani 1 1 d . . .
C20B C 0.6475(2) 0.3544(3) 0.6454(4) 0.0234(12) Uani 1 1 d . . .
H20B H 0.6659 0.3707 0.7026 0.028 Uiso 1 1 calc R . .
C21B C 0.6623(2) 0.2914(4) 0.6051(4) 0.0318(14) Uani 1 1 d . . .
H21B H 0.6912 0.2658 0.6338 0.038 Uiso 1 1 calc R . .
C22B C 0.6343(3) 0.2666(4) 0.5229(4) 0.0333(15) Uani 1 1 d . . .
H22B H 0.6435 0.2229 0.4961 0.040 Uiso 1 1 calc R . .
C23B C 0.5932(3) 0.3050(4) 0.4800(4) 0.0340(15) Uani 1 1 d . . .
H23B H 0.5745 0.2880 0.4232 0.041 Uiso 1 1 calc R . .
C24B C 0.5788(2) 0.3683(3) 0.5190(4) 0.0261(13) Uani 1 1 d . . .
H24B H 0.5505 0.3947 0.4890 0.031 Uiso 1 1 calc R . .
C25B C 0.65320(19) 0.5118(3) 0.9483(4) 0.0204(8) Uani 1 1 d U . .
C26B C 0.6871(2) 0.4940(3) 0.8979(4) 0.0212(8) Uani 1 1 d U . .
C27B C 0.68342(19) 0.5498(3) 0.8301(4) 0.0196(8) Uani 1 1 d U . .
C28B C 0.64667(19) 0.6033(3) 0.8378(4) 0.0190(8) Uani 1 1 d U . .
C29B C 0.62935(19) 0.5800(3) 0.9120(4) 0.0197(8) Uani 1 1 d U . .
C30B C 0.6485(3) 0.4697(4) 1.0292(4) 0.0345(15) Uani 1 1 d . . .
H30D H 0.6787 0.4730 1.0764 0.052 Uiso 1 1 calc R . .
H30E H 0.6411 0.4165 1.0135 0.052 Uiso 1 1 calc R . .
H30F H 0.6225 0.4919 1.0506 0.052 Uiso 1 1 calc R . .
C31B C 0.7218(2) 0.4298(4) 0.9167(5) 0.0350(15) Uani 1 1 d . . .
H31D H 0.7445 0.4368 0.9756 0.052 Uiso 1 1 calc R . .
H31E H 0.7394 0.4281 0.8707 0.052 Uiso 1 1 calc R . .
H31F H 0.7043 0.3822 0.9161 0.052 Uiso 1 1 calc R . .
C32B C 0.7148(2) 0.5570(4) 0.7682(4) 0.0324(15) Uani 1 1 d . . .
H32D H 0.7448 0.5822 0.7993 0.049 Uiso 1 1 calc R . .
H32E H 0.6983 0.5870 0.7158 0.049 Uiso 1 1 calc R . .
H32F H 0.7219 0.5066 0.7488 0.049 Uiso 1 1 calc R . .
C33B C 0.6357(2) 0.6755(3) 0.7872(4) 0.0277(13) Uani 1 1 d . . .
H33D H 0.6598 0.7136 0.8146 0.042 Uiso 1 1 calc R . .
H33E H 0.6038 0.6933 0.7887 0.042 Uiso 1 1 calc R . .
H33F H 0.6363 0.6672 0.7250 0.042 Uiso 1 1 calc R . .
C34B C 0.5954(2) 0.6237(4) 0.9511(4) 0.0294(14) Uani 1 1 d . . .
H34D H 0.6137 0.6568 0.9989 0.044 Uiso 1 1 calc R . .
H34E H 0.5760 0.5884 0.9759 0.044 Uiso 1 1 calc R . .
H34F H 0.5741 0.6544 0.9043 0.044 Uiso 1 1 calc R . .
O1S O 0.7929(4) 0.3245(6) 1.1382(7) 0.129(2) Uani 1 1 d D . .
C1S C 0.7667(5) 0.3829(8) 1.1587(12) 0.129(2) Uani 1 1 d D . .
H1SA H 0.7550 0.3698 1.2114 0.155 Uiso 1 1 calc R . .
H1SB H 0.7385 0.3934 1.1076 0.155 Uiso 1 1 calc R . .
C2S C 0.7985(5) 0.4505(9) 1.1785(12) 0.129(2) Uani 1 1 d D . .
H2SA H 0.8023 0.4673 1.2410 0.155 Uiso 1 1 calc R . .
H2SB H 0.7844 0.4925 1.1378 0.155 Uiso 1 1 calc R . .
C3S C 0.8470(5) 0.4277(8) 1.1650(11) 0.129(2) Uani 1 1 d D . .
H3SA H 0.8574 0.4633 1.1246 0.155 Uiso 1 1 calc R . .
H3SB H 0.8720 0.4253 1.2228 0.155 Uiso 1 1 calc R . .
C4S C 0.8365(5) 0.3497(8) 1.1228(11) 0.129(2) Uani 1 1 d D . .
H4SA H 0.8334 0.3526 1.0577 0.155 Uiso 1 1 calc R . .
H4SB H 0.8628 0.3143 1.1502 0.155 Uiso 1 1 calc R . .
O2S O 0.7094(5) 0.4586(10) 0.3694(11) 0.228(5) Uani 1 1 d D . .
C5S C 0.6621(6) 0.4433(12) 0.3184(17) 0.228(5) Uani 1 1 d D . .
H5SA H 0.6517 0.4790 0.2677 0.274 Uiso 1 1 calc R . .
H5SB H 0.6391 0.4453 0.3556 0.274 Uiso 1 1 calc R . .
C6S C 0.6672(8) 0.3641(11) 0.2862(15) 0.228(5) Uani 1 1 d D . .
H6SA H 0.6733 0.3667 0.2264 0.274 Uiso 1 1 calc R . .
H6SB H 0.6366 0.3367 0.2797 0.274 Uiso 1 1 calc R . .
C7S C 0.7075(8) 0.3197(11) 0.3487(15) 0.228(5) Uani 1 1 d D . .
H7SA H 0.6959 0.2782 0.3806 0.274 Uiso 1 1 calc R . .
H7SB H 0.7317 0.3007 0.3194 0.274 Uiso 1 1 calc R . .
C8S C 0.7238(9) 0.3890(10) 0.4065(14) 0.228(5) Uani 1 1 d D . .
H8SA H 0.7124 0.3838 0.4611 0.274 Uiso 1 1 calc R . .
H8SB H 0.7594 0.3886 0.4258 0.274 Uiso 1 1 calc R . .
C9S C 0.7782(5) 0.7811(9) 0.4150(9) 0.134(3) Uani 1 1 d D . .
H9SA H 0.8005 0.8006 0.3826 0.201 Uiso 1 1 calc R . .
H9SB H 0.7458 0.7779 0.3742 0.201 Uiso 1 1 calc R . .
H9SC H 0.7885 0.7306 0.4386 0.201 Uiso 1 1 calc R . .
C10S C 0.7776(5) 0.8344(9) 0.4927(9) 0.134(3) Uani 1 1 d D . .
H10C H 0.7670 0.8857 0.4703 0.160 Uiso 1 1 calc R . .
H10D H 0.8098 0.8379 0.5353 0.160 Uiso 1 1 calc R . .
C11S C 0.7412(5) 0.7978(9) 0.5377(9) 0.134(3) Uani 1 1 d D . .
H11C H 0.7085 0.7977 0.4964 0.160 Uiso 1 1 calc R . .
H11D H 0.7506 0.7451 0.5559 0.160 Uiso 1 1 calc R . .
C12S C 0.7430(5) 0.8471(9) 0.6194(9) 0.134(3) Uani 1 1 d D . .
H12C H 0.7332 0.8991 0.5988 0.160 Uiso 1 1 calc R . .
H12D H 0.7766 0.8494 0.6567 0.160 Uiso 1 1 calc R . .
C13S C 0.7108(5) 0.8192(10) 0.6780(9) 0.134(3) Uani 1 1 d D . .
H13A H 0.7140 0.8536 0.7288 0.201 Uiso 1 1 calc R . .
H13B H 0.7208 0.7682 0.7002 0.201 Uiso 1 1 calc R . .
H13C H 0.6773 0.8181 0.6422 0.201 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A C28A 2.202(6) . ?
Ru1A C26A 2.206(5) . ?
Ru1A C27A 2.215(5) . ?
Ru1A C25A 2.222(5) . ?
Ru1A C29A 2.229(6) . ?
Ru1A P2A 2.2778(14) . ?
Ru1A P1A 2.2875(14) . ?
Ru1A Cl1A 2.4144(13) . ?
S1A P1A 2.126(2) . ?
S1A P2A 2.1447(19) . ?
P1A C7A 1.822(6) . ?
P1A C1A 1.836(6) . ?
P2A C13A 1.824(6) . ?
P2A C19A 1.824(6) . ?
C1A C2A 1.376(9) . ?
C1A C6A 1.381(9) . ?
C2A C3A 1.384(10) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.381(12) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.364(11) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.391(9) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C7A C12A 1.384(8) . ?
C7A C8A 1.390(8) . ?
C8A C9A 1.390(9) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.371(10) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.388(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.379(9) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.391(8) . ?
C13A C14A 1.393(8) . ?
C14A C15A 1.384(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(9) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.386(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.391(8) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C24A 1.383(8) . ?
C19A C20A 1.385(8) . ?
C20A C21A 1.392(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.372(9) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.377(9) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(8) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.423(9) . ?
C25A C29A 1.429(9) . ?
C25A C30A 1.504(9) . ?
C26A C27A 1.419(8) . ?
C26A C31A 1.498(9) . ?
C27A C28A 1.436(9) . ?
C27A C32A 1.492(9) . ?
C28A C29A 1.434(9) . ?
C28A C33A 1.498(9) . ?
C29A C34A 1.480(9) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
Ru1B C28B 2.202(5) . ?
Ru1B C29B 2.208(5) . ?
Ru1B C25B 2.213(5) . ?
Ru1B C27B 2.235(5) . ?
Ru1B C26B 2.236(5) . ?
Ru1B P1B 2.2811(13) . ?
Ru1B P2B 2.2870(13) . ?
Ru1B Cl1B 2.4251(13) . ?
S1B P2B 2.1290(19) . ?
S1B P1B 2.1427(19) . ?
P1B C7B 1.826(6) . ?
P1B C1B 1.829(6) . ?
P2B C19B 1.829(6) . ?
P2B C13B 1.840(6) . ?
C1B C2B 1.391(8) . ?
C1B C6B 1.396(8) . ?
C2B C3B 1.394(8) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.383(9) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.382(9) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.386(8) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C7B C12B 1.384(8) . ?
C7B C8B 1.396(8) . ?
C8B C9B 1.379(8) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.391(9) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.381(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.397(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.387(8) . ?
C13B C14B 1.393(8) . ?
C14B C15B 1.389(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(10) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.377(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.398(9) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.381(8) . ?
C19B C24B 1.392(8) . ?
C20B C21B 1.398(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.385(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.376(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.386(9) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C29B 1.428(8) . ?
C25B C26B 1.442(8) . ?
C25B C30B 1.495(8) . ?
C26B C27B 1.424(8) . ?
C26B C31B 1.490(8) . ?
C27B C28B 1.451(8) . ?
C27B C32B 1.490(8) . ?
C28B C29B 1.430(8) . ?
C28B C33B 1.487(8) . ?
C29B C34B 1.498(8) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O1S C1S 1.368(9) . ?
O1S C4S 1.413(9) . ?
C1S C2S 1.488(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.526(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.521(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.375(10) . ?
O2S C5S 1.411(9) . ?
C5S C6S 1.507(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.518(10) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.517(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.532(9) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.548(9) . ?
C10S H10C 0.9900 . ?
C10S H10D 0.9900 . ?
C11S C12S 1.526(9) . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C12S C13S 1.543(9) . ?
C12S H12C 0.9900 . ?
C12S H12D 0.9900 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 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
C28A Ru1A C26A 63.5(2) . . ?
C28A Ru1A C27A 38.0(2) . . ?
C26A Ru1A C27A 37.5(2) . . ?
C28A Ru1A C25A 63.2(2) . . ?
C26A Ru1A C25A 37.5(2) . . ?
C27A Ru1A C25A 62.5(2) . . ?
C28A Ru1A C29A 37.7(2) . . ?
C26A Ru1A C29A 62.7(2) . . ?
C27A Ru1A C29A 62.5(2) . . ?
C25A Ru1A C29A 37.5(2) . . ?
C28A Ru1A P2A 115.69(16) . . ?
C26A Ru1A P2A 118.85(16) . . ?
C27A Ru1A P2A 101.11(16) . . ?
C25A Ru1A P2A 155.93(16) . . ?
C29A Ru1A P2A 152.39(16) . . ?
C28A Ru1A P1A 107.32(16) . . ?
C26A Ru1A P1A 164.64(16) . . ?
C27A Ru1A P1A 140.70(16) . . ?
C25A Ru1A P1A 128.15(16) . . ?
C29A Ru1A P1A 102.28(16) . . ?
P2A Ru1A P1A 75.84(5) . . ?
C28A Ru1A Cl1A 153.56(16) . . ?
C26A Ru1A Cl1A 95.66(16) . . ?
C27A Ru1A Cl1A 130.29(16) . . ?
C25A Ru1A Cl1A 90.33(16) . . ?
C29A Ru1A Cl1A 119.56(16) . . ?
P2A Ru1A Cl1A 88.05(5) . . ?
P1A Ru1A Cl1A 88.99(5) . . ?
P1A S1A P2A 82.13(7) . . ?
C7A P1A C1A 99.4(3) . . ?
C7A P1A S1A 104.8(2) . . ?
C1A P1A S1A 103.8(2) . . ?
C7A P1A Ru1A 121.28(19) . . ?
C1A P1A Ru1A 123.93(18) . . ?
S1A P1A Ru1A 101.09(7) . . ?
C13A P2A C19A 101.2(3) . . ?
C13A P2A S1A 105.70(18) . . ?
C19A P2A S1A 101.81(19) . . ?
C13A P2A Ru1A 120.41(19) . . ?
C19A P2A Ru1A 124.06(19) . . ?
S1A P2A Ru1A 100.83(7) . . ?
C2A C1A C6A 118.6(6) . . ?
C2A C1A P1A 118.2(5) . . ?
C6A C1A P1A 123.2(5) . . ?
C1A C2A C3A 120.9(7) . . ?
C1A C2A H2AA 119.5 . . ?
C3A C2A H2AA 119.5 . . ?
C4A C3A C2A 119.7(7) . . ?
C4A C3A H3AA 120.1 . . ?
C2A C3A H3AA 120.1 . . ?
C5A C4A C3A 120.0(6) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C4A C5A C6A 119.9(7) . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C1A C6A C5A 120.7(6) . . ?
C1A C6A H6AA 119.6 . . ?
C5A C6A H6AA 119.6 . . ?
C12A C7A C8A 119.1(5) . . ?
C12A C7A P1A 119.0(4) . . ?
C8A C7A P1A 121.7(5) . . ?
C7A C8A C9A 120.0(6) . . ?
C7A C8A H8AA 120.0 . . ?
C9A C8A H8AA 120.0 . . ?
C10A C9A C8A 120.3(6) . . ?
C10A C9A H9AA 119.8 . . ?
C8A C9A H9AA 119.8 . . ?
C9A C10A C11A 119.8(6) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C12A C11A C10A 120.0(6) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C7A 120.6(6) . . ?
C11A C12A H12A 119.7 . . ?
C7A C12A H12A 119.7 . . ?
C18A C13A C14A 118.8(5) . . ?
C18A C13A P2A 120.6(4) . . ?
C14A C13A P2A 120.1(4) . . ?
C15A C14A C13A 120.4(5) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C16A C15A C14A 120.7(5) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C15A C16A C17A 119.3(5) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C16A C17A C18A 120.3(5) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C13A 120.4(5) . . ?
C17A C18A H18A 119.8 . . ?
C13A C18A H18A 119.8 . . ?
C24A C19A C20A 119.0(5) . . ?
C24A C19A P2A 121.5(5) . . ?
C20A C19A P2A 119.5(4) . . ?
C19A C20A C21A 120.5(6) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A H20A 119.8 . . ?
C22A C21A C20A 119.9(6) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C21A C22A C23A 120.2(6) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A C24A 119.9(6) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A C23A 120.5(6) . . ?
C19A C24A H24A 119.7 . . ?
C23A C24A H24A 119.7 . . ?
C26A C25A C29A 108.1(5) . . ?
C26A C25A C30A 126.4(6) . . ?
C29A C25A C30A 125.5(6) . . ?
C26A C25A Ru1A 70.6(3) . . ?
C29A C25A Ru1A 71.5(3) . . ?
C30A C25A Ru1A 124.4(4) . . ?
C27A C26A C25A 108.1(5) . . ?
C27A C26A C31A 125.7(6) . . ?
C25A C26A C31A 125.8(6) . . ?
C27A C26A Ru1A 71.6(3) . . ?
C25A C26A Ru1A 71.9(3) . . ?
C31A C26A Ru1A 128.0(4) . . ?
C26A C27A C28A 108.6(5) . . ?
C26A C27A C32A 126.3(6) . . ?
C28A C27A C32A 124.8(6) . . ?
C26A C27A Ru1A 70.9(3) . . ?
C28A C27A Ru1A 70.5(3) . . ?
C32A C27A Ru1A 129.1(4) . . ?
C29A C28A C27A 107.0(5) . . ?
C29A C28A C33A 125.8(6) . . ?
C27A C28A C33A 126.4(6) . . ?
C29A C28A Ru1A 72.1(3) . . ?
C27A C28A Ru1A 71.5(3) . . ?
C33A C28A Ru1A 129.6(4) . . ?
C25A C29A C28A 108.2(5) . . ?
C25A C29A C34A 126.6(6) . . ?
C28A C29A C34A 124.7(6) . . ?
C25A C29A Ru1A 71.0(3) . . ?
C28A C29A Ru1A 70.1(3) . . ?
C34A C29A Ru1A 130.8(5) . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C26A C31A H31A 109.5 . . ?
C26A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C26A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C27A C32A H32A 109.5 . . ?
C27A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C27A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C28A C33A H33A 109.5 . . ?
C28A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C28A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C28B Ru1B C29B 37.9(2) . . ?
C28B Ru1B C25B 63.6(2) . . ?
C29B Ru1B C25B 37.7(2) . . ?
C28B Ru1B C27B 38.2(2) . . ?
C29B Ru1B C27B 63.0(2) . . ?
C25B Ru1B C27B 63.1(2) . . ?
C28B Ru1B C26B 63.1(2) . . ?
C29B Ru1B C26B 62.7(2) . . ?
C25B Ru1B C26B 37.8(2) . . ?
C27B Ru1B C26B 37.1(2) . . ?
C28B Ru1B P1B 114.27(14) . . ?
C29B Ru1B P1B 100.57(15) . . ?
C25B Ru1B P1B 119.41(15) . . ?
C27B Ru1B P1B 151.06(15) . . ?
C26B Ru1B P1B 157.06(16) . . ?
C28B Ru1B P2B 107.20(15) . . ?
C29B Ru1B P2B 140.80(15) . . ?
C25B Ru1B P2B 163.89(16) . . ?
C27B Ru1B P2B 101.28(14) . . ?
C26B Ru1B P2B 126.91(16) . . ?
P1B Ru1B P2B 76.02(5) . . ?
C28B Ru1B Cl1B 153.08(14) . . ?
C29B Ru1B Cl1B 128.62(15) . . ?
C25B Ru1B Cl1B 94.05(15) . . ?
C27B Ru1B Cl1B 119.72(15) . . ?
C26B Ru1B Cl1B 90.12(15) . . ?
P1B Ru1B Cl1B 89.21(5) . . ?
P2B Ru1B Cl1B 90.57(5) . . ?
P2B S1B P1B 82.38(7) . . ?
C7B P1B C1B 99.9(3) . . ?
C7B P1B S1B 101.99(18) . . ?
C1B P1B S1B 105.77(18) . . ?
C7B P1B Ru1B 124.54(19) . . ?
C1B P1B Ru1B 121.16(18) . . ?
S1B P1B Ru1B 100.66(6) . . ?
C19B P2B C13B 100.1(2) . . ?
C19B P2B S1B 105.77(19) . . ?
C13B P2B S1B 102.82(18) . . ?
C19B P2B Ru1B 121.02(18) . . ?
C13B P2B Ru1B 123.75(17) . . ?
S1B P2B Ru1B 100.89(6) . . ?
C2B C1B C6B 119.2(5) . . ?
C2B C1B P1B 120.4(4) . . ?
C6B C1B P1B 120.1(4) . . ?
C1B C2B C3B 120.3(5) . . ?
C1B C2B H2BA 119.8 . . ?
C3B C2B H2BA 119.8 . . ?
C4B C3B C2B 120.3(5) . . ?
C4B C3B H3BA 119.8 . . ?
C2B C3B H3BA 119.8 . . ?
C5B C4B C3B 119.3(5) . . ?
C5B C4B H4BA 120.4 . . ?
C3B C4B H4BA 120.4 . . ?
C4B C5B C6B 121.1(5) . . ?
C4B C5B H5BA 119.4 . . ?
C6B C5B H5BA 119.4 . . ?
C5B C6B C1B 119.8(5) . . ?
C5B C6B H6BA 120.1 . . ?
C1B C6B H6BA 120.1 . . ?
C12B C7B C8B 119.9(5) . . ?
C12B C7B P1B 120.0(4) . . ?
C8B C7B P1B 120.0(4) . . ?
C9B C8B C7B 120.0(6) . . ?
C9B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C8B C9B C10B 120.2(6) . . ?
C8B C9B H9BA 119.9 . . ?
C10B C9B H9BA 119.9 . . ?
C11B C10B C9B 119.9(5) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.2(6) . . ?
C10B C11B H11B 119.9 . . ?
C12B C11B H11B 119.9 . . ?
C7B C12B C11B 119.7(5) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
C18B C13B C14B 118.7(5) . . ?
C18B C13B P2B 119.4(4) . . ?
C14B C13B P2B 121.9(4) . . ?
C15B C14B C13B 120.7(6) . . ?
C15B C14B H14B 119.6 . . ?
C13B C14B H14B 119.6 . . ?
C16B C15B C14B 119.9(6) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0(6) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0(6) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B C17B 120.6(6) . . ?
C13B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C20B C19B C24B 119.8(5) . . ?
C20B C19B P2B 118.2(4) . . ?
C24B C19B P2B 121.9(4) . . ?
C19B C20B C21B 120.3(6) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B H20B 119.8 . . ?
C22B C21B C20B 119.3(6) . . ?
C22B C21B H21B 120.4 . . ?
C20B C21B H21B 120.4 . . ?
C23B C22B C21B 120.4(6) . . ?
C23B C22B H22B 119.8 . . ?
C21B C22B H22B 119.8 . . ?
C22B C23B C24B 120.4(6) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B C19B 119.7(6) . . ?
C23B C24B H24B 120.1 . . ?
C19B C24B H24B 120.1 . . ?
C29B C25B C26B 107.3(5) . . ?
C29B C25B C30B 127.5(6) . . ?
C26B C25B C30B 124.9(5) . . ?
C29B C25B Ru1B 71.0(3) . . ?
C26B C25B Ru1B 72.0(3) . . ?
C30B C25B Ru1B 127.0(4) . . ?
C27B C26B C25B 108.6(5) . . ?
C27B C26B C31B 125.9(6) . . ?
C25B C26B C31B 125.4(6) . . ?
C27B C26B Ru1B 71.4(3) . . ?
C25B C26B Ru1B 70.2(3) . . ?
C31B C26B Ru1B 126.4(4) . . ?
C26B C27B C28B 107.7(5) . . ?
C26B C27B C32B 126.5(5) . . ?
C28B C27B C32B 125.5(5) . . ?
C26B C27B Ru1B 71.5(3) . . ?
C28B C27B Ru1B 69.7(3) . . ?
C32B C27B Ru1B 129.0(4) . . ?
C29B C28B C27B 107.4(5) . . ?
C29B C28B C33B 126.9(5) . . ?
C27B C28B C33B 125.0(5) . . ?
C29B C28B Ru1B 71.3(3) . . ?
C27B C28B Ru1B 72.2(3) . . ?
C33B C28B Ru1B 129.6(4) . . ?
C25B C29B C28B 108.9(5) . . ?
C25B C29B C34B 125.1(5) . . ?
C28B C29B C34B 125.7(5) . . ?
C25B C29B Ru1B 71.3(3) . . ?
C28B C29B Ru1B 70.9(3) . . ?
C34B C29B Ru1B 128.4(4) . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C26B C31B H31D 109.5 . . ?
C26B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C26B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C27B C32B H32D 109.5 . . ?
C27B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C27B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C28B C33B H33D 109.5 . . ?
C28B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C28B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C1S O1S C4S 112.0(12) . . ?
O1S C1S C2S 107.7(13) . . ?
O1S C1S H1SA 110.2 . . ?
C2S C1S H1SA 110.2 . . ?
O1S C1S H1SB 110.2 . . ?
C2S C1S H1SB 110.2 . . ?
H1SA C1S H1SB 108.5 . . ?
C1S C2S C3S 107.4(13) . . ?
C1S C2S H2SA 110.2 . . ?
C3S C2S H2SA 110.2 . . ?
C1S C2S H2SB 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
H2SA C2S H2SB 108.5 . . ?
C4S C3S C2S 102.2(13) . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 107.4(12) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
C8S O2S C5S 101.7(18) . . ?
O2S C5S C6S 101.4(15) . . ?
O2S C5S H5SA 111.5 . . ?
C6S C5S H5SA 111.5 . . ?
O2S C5S H5SB 111.5 . . ?
C6S C5S H5SB 111.5 . . ?
H5SA C5S H5SB 109.3 . . ?
C5S C6S C7S 113.3(16) . . ?
C5S C6S H6SA 108.9 . . ?
C7S C6S H6SA 108.9 . . ?
C5S C6S H6SB 108.9 . . ?
C7S C6S H6SB 108.9 . . ?
H6SA C6S H6SB 107.7 . . ?
C8S C7S C6S 91.4(14) . . ?
C8S C7S H7SA 113.4 . . ?
C6S C7S H7SA 113.4 . . ?
C8S C7S H7SB 113.4 . . ?
C6S C7S H7SB 113.4 . . ?
H7SA C7S H7SB 110.7 . . ?
O2S C8S C7S 117.6(17) . . ?
O2S C8S H8SA 107.9 . . ?
C7S C8S H8SA 107.9 . . ?
O2S C8S H8SB 107.9 . . ?
C7S C8S H8SB 107.9 . . ?
H8SA C8S H8SB 107.2 . . ?
C10S C9S H9SA 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C10S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C9S C10S C11S 104.4(12) . . ?
C9S C10S H10C 110.9 . . ?
C11S C10S H10C 110.9 . . ?
C9S C10S H10D 110.9 . . ?
C11S C10S H10D 110.9 . . ?
H10C C10S H10D 108.9 . . ?
C12S C11S C10S 105.0(12) . . ?
C12S C11S H11C 110.7 . . ?
C10S C11S H11C 110.7 . . ?
C12S C11S H11D 110.7 . . ?
C10S C11S H11D 110.7 . . ?
H11C C11S H11D 108.8 . . ?
C11S C12S C13S 114.4(13) . . ?
C11S C12S H12C 108.7 . . ?
C13S C12S H12C 108.7 . . ?
C11S C12S H12D 108.7 . . ?
C13S C12S H12D 108.7 . . ?
H12C C12S H12D 107.6 . . ?
C12S C13S H13A 109.5 . . ?
C12S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C12S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?

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
P2A S1A P1A C7A -129.44(19) . . . . ?
P2A S1A P1A C1A 126.70(19) . . . . ?
P2A S1A P1A Ru1A -2.63(7) . . . . ?
C28A Ru1A P1A C7A -129.4(3) . . . . ?
C26A Ru1A P1A C7A -78.5(6) . . . . ?
C27A Ru1A P1A C7A -152.1(3) . . . . ?
C25A Ru1A P1A C7A -60.2(3) . . . . ?
C29A Ru1A P1A C7A -90.7(3) . . . . ?
P2A Ru1A P1A C7A 117.6(2) . . . . ?
Cl1A Ru1A P1A C7A 29.4(2) . . . . ?
C28A Ru1A P1A C1A 0.3(3) . . . . ?
C26A Ru1A P1A C1A 51.2(7) . . . . ?
C27A Ru1A P1A C1A -22.3(4) . . . . ?
C25A Ru1A P1A C1A 69.5(3) . . . . ?
C29A Ru1A P1A C1A 39.1(3) . . . . ?
P2A Ru1A P1A C1A -112.6(3) . . . . ?
Cl1A Ru1A P1A C1A 159.2(3) . . . . ?
C28A Ru1A P1A S1A 115.46(18) . . . . ?
C26A Ru1A P1A S1A 166.4(6) . . . . ?
C27A Ru1A P1A S1A 92.8(3) . . . . ?
C25A Ru1A P1A S1A -175.3(2) . . . . ?
C29A Ru1A P1A S1A 154.22(17) . . . . ?
P2A Ru1A P1A S1A 2.53(6) . . . . ?
Cl1A Ru1A P1A S1A -85.71(7) . . . . ?
P1A S1A P2A C13A -123.5(2) . . . . ?
P1A S1A P2A C19A 131.1(2) . . . . ?
P1A S1A P2A Ru1A 2.64(7) . . . . ?
C28A Ru1A P2A C13A 10.4(3) . . . . ?
C26A Ru1A P2A C13A -62.1(3) . . . . ?
C27A Ru1A P2A C13A -26.7(3) . . . . ?
C25A Ru1A P2A C13A -71.1(4) . . . . ?
C29A Ru1A P2A C13A 23.6(4) . . . . ?
P1A Ru1A P2A C13A 113.1(2) . . . . ?
Cl1A Ru1A P2A C13A -157.5(2) . . . . ?
C28A Ru1A P2A C19A 142.4(3) . . . . ?
C26A Ru1A P2A C19A 69.9(3) . . . . ?
C27A Ru1A P2A C19A 105.3(3) . . . . ?
C25A Ru1A P2A C19A 61.0(4) . . . . ?
C29A Ru1A P2A C19A 155.6(4) . . . . ?
P1A Ru1A P2A C19A -114.9(2) . . . . ?
Cl1A Ru1A P2A C19A -25.4(2) . . . . ?
C28A Ru1A P2A S1A -105.17(19) . . . . ?
C26A Ru1A P2A S1A -177.67(18) . . . . ?
C27A Ru1A P2A S1A -142.31(17) . . . . ?
C25A Ru1A P2A S1A 173.4(4) . . . . ?
C29A Ru1A P2A S1A -92.0(4) . . . . ?
P1A Ru1A P2A S1A -2.51(6) . . . . ?
Cl1A Ru1A P2A S1A 86.94(7) . . . . ?
C7A P1A C1A C2A 48.3(6) . . . . ?
S1A P1A C1A C2A 156.2(5) . . . . ?
Ru1A P1A C1A C2A -90.0(5) . . . . ?
C7A P1A C1A C6A -132.5(5) . . . . ?
S1A P1A C1A C6A -24.6(5) . . . . ?
Ru1A P1A C1A C6A 89.2(5) . . . . ?
C6A C1A C2A C3A -0.8(11) . . . . ?
P1A C1A C2A C3A 178.4(7) . . . . ?
C1A C2A C3A C4A 1.6(13) . . . . ?
C2A C3A C4A C5A -1.0(13) . . . . ?
C3A C4A C5A C6A -0.4(11) . . . . ?
C2A C1A C6A C5A -0.6(9) . . . . ?
P1A C1A C6A C5A -179.8(5) . . . . ?
C4A C5A C6A C1A 1.1(10) . . . . ?
C1A P1A C7A C12A -107.1(5) . . . . ?
S1A P1A C7A C12A 145.8(5) . . . . ?
Ru1A P1A C7A C12A 32.6(6) . . . . ?
C1A P1A C7A C8A 69.2(5) . . . . ?
S1A P1A C7A C8A -37.9(5) . . . . ?
Ru1A P1A C7A C8A -151.1(4) . . . . ?
C12A C7A C8A C9A -0.9(9) . . . . ?
P1A C7A C8A C9A -177.3(5) . . . . ?
C7A C8A C9A C10A 2.1(10) . . . . ?
C8A C9A C10A C11A -2.0(11) . . . . ?
C9A C10A C11A C12A 0.7(11) . . . . ?
C10A C11A C12A C7A 0.4(11) . . . . ?
C8A C7A C12A C11A -0.3(10) . . . . ?
P1A C7A C12A C11A 176.1(5) . . . . ?
C19A P2A C13A C18A -27.2(5) . . . . ?
S1A P2A C13A C18A -133.0(5) . . . . ?
Ru1A P2A C13A C18A 113.9(5) . . . . ?
C19A P2A C13A C14A 160.4(5) . . . . ?
S1A P2A C13A C14A 54.5(5) . . . . ?
Ru1A P2A C13A C14A -58.5(5) . . . . ?
C18A C13A C14A C15A 0.9(9) . . . . ?
P2A C13A C14A C15A 173.5(5) . . . . ?
C13A C14A C15A C16A -1.1(9) . . . . ?
C14A C15A C16A C17A 0.8(9) . . . . ?
C15A C16A C17A C18A -0.4(9) . . . . ?
C16A C17A C18A C13A 0.2(9) . . . . ?
C14A C13A C18A C17A -0.5(9) . . . . ?
P2A C13A C18A C17A -173.0(5) . . . . ?
C13A P2A C19A C24A -72.3(5) . . . . ?
S1A P2A C19A C24A 36.5(5) . . . . ?
Ru1A P2A C19A C24A 148.4(4) . . . . ?
C13A P2A C19A C20A 105.2(5) . . . . ?
S1A P2A C19A C20A -145.9(4) . . . . ?
Ru1A P2A C19A C20A -34.0(5) . . . . ?
C24A C19A C20A C21A 0.1(9) . . . . ?
P2A C19A C20A C21A -177.6(4) . . . . ?
C19A C20A C21A C22A -0.2(9) . . . . ?
C20A C21A C22A C23A 0.5(9) . . . . ?
C21A C22A C23A C24A -0.6(10) . . . . ?
C20A C19A C24A C23A -0.2(9) . . . . ?
P2A C19A C24A C23A 177.4(5) . . . . ?
C22A C23A C24A C19A 0.5(9) . . . . ?
C28A Ru1A C25A C26A -80.6(4) . . . . ?
C27A Ru1A C25A C26A -37.7(3) . . . . ?
C29A Ru1A C25A C26A -117.6(5) . . . . ?
P2A Ru1A C25A C26A 12.9(6) . . . . ?
P1A Ru1A C25A C26A -172.1(3) . . . . ?
Cl1A Ru1A C25A C26A 98.9(3) . . . . ?
C28A Ru1A C25A C29A 37.1(3) . . . . ?
C26A Ru1A C25A C29A 117.6(5) . . . . ?
C27A Ru1A C25A C29A 79.9(4) . . . . ?
P2A Ru1A C25A C29A 130.6(4) . . . . ?
P1A Ru1A C25A C29A -54.5(4) . . . . ?
Cl1A Ru1A C25A C29A -143.5(3) . . . . ?
C28A Ru1A C25A C30A 158.0(6) . . . . ?
C26A Ru1A C25A C30A -121.4(7) . . . . ?
C27A Ru1A C25A C30A -159.1(6) . . . . ?
C29A Ru1A C25A C30A 120.9(7) . . . . ?
P2A Ru1A C25A C30A -108.5(6) . . . . ?
P1A Ru1A C25A C30A 66.4(6) . . . . ?
Cl1A Ru1A C25A C30A -22.6(6) . . . . ?
C29A C25A C26A C27A 0.8(6) . . . . ?
C30A C25A C26A C27A -178.1(5) . . . . ?
Ru1A C25A C26A C27A 62.9(4) . . . . ?
C29A C25A C26A C31A 173.6(5) . . . . ?
C30A C25A C26A C31A -5.3(9) . . . . ?
Ru1A C25A C26A C31A -124.3(6) . . . . ?
C29A C25A C26A Ru1A -62.1(4) . . . . ?
C30A C25A C26A Ru1A 119.0(6) . . . . ?
C28A Ru1A C26A C27A -37.1(3) . . . . ?
C25A Ru1A C26A C27A -116.9(5) . . . . ?
C29A Ru1A C26A C27A -79.6(4) . . . . ?
P2A Ru1A C26A C27A 69.1(4) . . . . ?
P1A Ru1A C26A C27A -93.0(7) . . . . ?
Cl1A Ru1A C26A C27A 159.9(3) . . . . ?
C28A Ru1A C26A C25A 79.8(4) . . . . ?
C27A Ru1A C26A C25A 116.9(5) . . . . ?
C29A Ru1A C26A C25A 37.3(3) . . . . ?
P2A Ru1A C26A C25A -174.0(3) . . . . ?
P1A Ru1A C26A C25A 23.9(8) . . . . ?
Cl1A Ru1A C26A C25A -83.1(3) . . . . ?
C28A Ru1A C26A C31A -158.5(7) . . . . ?
C27A Ru1A C26A C31A -121.4(7) . . . . ?
C25A Ru1A C26A C31A 121.7(7) . . . . ?
C29A Ru1A C26A C31A 159.0(7) . . . . ?
P2A Ru1A C26A C31A -52.4(6) . . . . ?
P1A Ru1A C26A C31A 145.6(5) . . . . ?
Cl1A Ru1A C26A C31A 38.5(6) . . . . ?
C25A C26A C27A C28A -2.3(6) . . . . ?
C31A C26A C27A C28A -175.1(5) . . . . ?
Ru1A C26A C27A C28A 60.8(4) . . . . ?
C25A C26A C27A C32A 171.9(5) . . . . ?
C31A C26A C27A C32A -1.0(9) . . . . ?
Ru1A C26A C27A C32A -125.1(6) . . . . ?
C25A C26A C27A Ru1A -63.0(4) . . . . ?
C31A C26A C27A Ru1A 124.1(6) . . . . ?
C28A Ru1A C27A C26A 118.7(5) . . . . ?
C25A Ru1A C27A C26A 37.7(3) . . . . ?
C29A Ru1A C27A C26A 80.2(4) . . . . ?
P2A Ru1A C27A C26A -123.5(3) . . . . ?
P1A Ru1A C27A C26A 155.3(3) . . . . ?
Cl1A Ru1A C27A C26A -26.6(4) . . . . ?
C26A Ru1A C27A C28A -118.7(5) . . . . ?
C25A Ru1A C27A C28A -80.9(4) . . . . ?
C29A Ru1A C27A C28A -38.5(3) . . . . ?
P2A Ru1A C27A C28A 117.8(3) . . . . ?
P1A Ru1A C27A C28A 36.6(5) . . . . ?
Cl1A Ru1A C27A C28A -145.2(3) . . . . ?
C28A Ru1A C27A C32A -119.6(7) . . . . ?
C26A Ru1A C27A C32A 121.8(8) . . . . ?
C25A Ru1A C27A C32A 159.5(7) . . . . ?
C29A Ru1A C27A C32A -158.1(7) . . . . ?
P2A Ru1A C27A C32A -1.8(6) . . . . ?
P1A Ru1A C27A C32A -82.9(6) . . . . ?
Cl1A Ru1A C27A C32A 95.2(6) . . . . ?
C26A C27A C28A C29A 2.9(6) . . . . ?
C32A C27A C28A C29A -171.4(5) . . . . ?
Ru1A C27A C28A C29A 63.9(4) . . . . ?
C26A C27A C28A C33A 172.9(6) . . . . ?
C32A C27A C28A C33A -1.4(9) . . . . ?
Ru1A C27A C28A C33A -126.1(6) . . . . ?
C26A C27A C28A Ru1A -61.0(4) . . . . ?
C32A C27A C28A Ru1A 124.7(6) . . . . ?
C26A Ru1A C28A C29A -78.9(4) . . . . ?
C27A Ru1A C28A C29A -115.6(5) . . . . ?
C25A Ru1A C28A C29A -36.8(3) . . . . ?
P2A Ru1A C28A C29A 170.1(3) . . . . ?
P1A Ru1A C28A C29A 87.8(3) . . . . ?
Cl1A Ru1A C28A C29A -38.0(6) . . . . ?
C26A Ru1A C28A C27A 36.6(3) . . . . ?
C25A Ru1A C28A C27A 78.8(4) . . . . ?
C29A Ru1A C28A C27A 115.5(5) . . . . ?
P2A Ru1A C28A C27A -74.4(3) . . . . ?
P1A Ru1A C28A C27A -156.7(3) . . . . ?
Cl1A Ru1A C28A C27A 77.5(5) . . . . ?
C26A Ru1A C28A C33A 158.9(7) . . . . ?
C27A Ru1A C28A C33A 122.3(8) . . . . ?
C25A Ru1A C28A C33A -158.9(7) . . . . ?
C29A Ru1A C28A C33A -122.1(8) . . . . ?
P2A Ru1A C28A C33A 47.9(7) . . . . ?
P1A Ru1A C28A C33A -34.3(6) . . . . ?
Cl1A Ru1A C28A C33A -160.2(5) . . . . ?
C26A C25A C29A C28A 1.0(6) . . . . ?
C30A C25A C29A C28A 179.9(5) . . . . ?
Ru1A C25A C29A C28A -60.5(4) . . . . ?
C26A C25A C29A C34A -171.3(6) . . . . ?
C30A C25A C29A C34A 7.7(9) . . . . ?
Ru1A C25A C29A C34A 127.2(6) . . . . ?
C26A C25A C29A Ru1A 61.5(4) . . . . ?
C30A C25A C29A Ru1A -119.5(6) . . . . ?
C27A C28A C29A C25A -2.4(6) . . . . ?
C33A C28A C29A C25A -172.5(6) . . . . ?
Ru1A C28A C29A C25A 61.1(4) . . . . ?
C27A C28A C29A C34A 170.1(6) . . . . ?
C33A C28A C29A C34A 0.0(10) . . . . ?
Ru1A C28A C29A C34A -126.5(6) . . . . ?
C27A C28A C29A Ru1A -63.5(4) . . . . ?
C33A C28A C29A Ru1A 126.4(6) . . . . ?
C28A Ru1A C29A C25A -118.4(5) . . . . ?
C26A Ru1A C29A C25A -37.3(3) . . . . ?
C27A Ru1A C29A C25A -79.7(4) . . . . ?
P2A Ru1A C29A C25A -138.1(3) . . . . ?
P1A Ru1A C29A C25A 139.1(3) . . . . ?
Cl1A Ru1A C29A C25A 43.2(4) . . . . ?
C26A Ru1A C29A C28A 81.1(4) . . . . ?
C27A Ru1A C29A C28A 38.7(3) . . . . ?
C25A Ru1A C29A C28A 118.4(5) . . . . ?
P2A Ru1A C29A C28A -19.6(6) . . . . ?
P1A Ru1A C29A C28A -102.5(3) . . . . ?
Cl1A Ru1A C29A C28A 161.6(3) . . . . ?
C28A Ru1A C29A C34A 119.2(8) . . . . ?
C26A Ru1A C29A C34A -159.7(8) . . . . ?
C27A Ru1A C29A C34A 157.9(8) . . . . ?
C25A Ru1A C29A C34A -122.3(8) . . . . ?
P2A Ru1A C29A C34A 99.6(7) . . . . ?
P1A Ru1A C29A C34A 16.7(7) . . . . ?
Cl1A Ru1A C29A C34A -79.2(7) . . . . ?
P2B S1B P1B C7B -130.82(19) . . . . ?
P2B S1B P1B C1B 125.11(19) . . . . ?
P2B S1B P1B Ru1B -1.78(6) . . . . ?
C28B Ru1B P1B C7B -142.8(3) . . . . ?
C29B Ru1B P1B C7B -105.6(3) . . . . ?
C25B Ru1B P1B C7B -70.6(3) . . . . ?
C27B Ru1B P1B C7B -157.5(4) . . . . ?
C26B Ru1B P1B C7B -64.8(5) . . . . ?
P2B Ru1B P1B C7B 114.4(2) . . . . ?
Cl1B Ru1B P1B C7B 23.6(2) . . . . ?
C28B Ru1B P1B C1B -11.4(3) . . . . ?
C29B Ru1B P1B C1B 25.8(3) . . . . ?
C25B Ru1B P1B C1B 60.8(3) . . . . ?
C27B Ru1B P1B C1B -26.1(4) . . . . ?
C26B Ru1B P1B C1B 66.6(5) . . . . ?
P2B Ru1B P1B C1B -114.2(2) . . . . ?
Cl1B Ru1B P1B C1B 155.0(2) . . . . ?
C28B Ru1B P1B S1B 104.52(16) . . . . ?
C29B Ru1B P1B S1B 141.68(16) . . . . ?
C25B Ru1B P1B S1B 176.71(18) . . . . ?
C27B Ru1B P1B S1B 89.8(3) . . . . ?
C26B Ru1B P1B S1B -177.5(4) . . . . ?
P2B Ru1B P1B S1B 1.69(6) . . . . ?
Cl1B Ru1B P1B S1B -89.09(6) . . . . ?
P1B S1B P2B C19B 128.62(19) . . . . ?
P1B S1B P2B C13B -126.82(18) . . . . ?
P1B S1B P2B Ru1B 1.78(6) . . . . ?
C28B Ru1B P2B C19B 130.8(3) . . . . ?
C29B Ru1B P2B C19B 152.6(3) . . . . ?
C25B Ru1B P2B C19B 78.1(6) . . . . ?
C27B Ru1B P2B C19B 91.8(3) . . . . ?
C26B Ru1B P2B C19B 61.9(3) . . . . ?
P1B Ru1B P2B C19B -117.7(2) . . . . ?
Cl1B Ru1B P2B C19B -28.7(2) . . . . ?
C28B Ru1B P2B C13B 0.4(3) . . . . ?
C29B Ru1B P2B C13B 22.2(3) . . . . ?
C25B Ru1B P2B C13B -52.3(6) . . . . ?
C27B Ru1B P2B C13B -38.6(3) . . . . ?
C26B Ru1B P2B C13B -68.5(3) . . . . ?
P1B Ru1B P2B C13B 111.9(2) . . . . ?
Cl1B Ru1B P2B C13B -159.1(2) . . . . ?
C28B Ru1B P2B S1B -113.20(16) . . . . ?
C29B Ru1B P2B S1B -91.4(2) . . . . ?
C25B Ru1B P2B S1B -165.9(5) . . . . ?
C27B Ru1B P2B S1B -152.16(15) . . . . ?
C26B Ru1B P2B S1B 177.92(19) . . . . ?
P1B Ru1B P2B S1B -1.71(6) . . . . ?
Cl1B Ru1B P2B S1B 87.34(7) . . . . ?
C7B P1B C1B C2B 27.1(5) . . . . ?
S1B P1B C1B C2B 132.7(4) . . . . ?
Ru1B P1B C1B C2B -114.1(4) . . . . ?
C7B P1B C1B C6B -159.7(4) . . . . ?
S1B P1B C1B C6B -54.1(5) . . . . ?
Ru1B P1B C1B C6B 59.2(5) . . . . ?
C6B C1B C2B C3B 0.6(8) . . . . ?
P1B C1B C2B C3B 173.9(4) . . . . ?
C1B C2B C3B C4B -0.1(9) . . . . ?
C2B C3B C4B C5B -0.4(9) . . . . ?
C3B C4B C5B C6B 0.3(9) . . . . ?
C4B C5B C6B C1B 0.2(9) . . . . ?
C2B C1B C6B C5B -0.6(8) . . . . ?
P1B C1B C6B C5B -173.9(4) . . . . ?
C1B P1B C7B C12B -108.1(5) . . . . ?
S1B P1B C7B C12B 143.3(4) . . . . ?
Ru1B P1B C7B C12B 31.3(5) . . . . ?
C1B P1B C7B C8B 69.6(5) . . . . ?
S1B P1B C7B C8B -39.0(5) . . . . ?
Ru1B P1B C7B C8B -151.1(4) . . . . ?
C12B C7B C8B C9B 1.0(9) . . . . ?
P1B C7B C8B C9B -176.6(5) . . . . ?
C7B C8B C9B C10B -1.5(9) . . . . ?
C8B C9B C10B C11B 1.3(9) . . . . ?
C9B C10B C11B C12B -0.8(9) . . . . ?
C8B C7B C12B C11B -0.5(8) . . . . ?
P1B C7B C12B C11B 177.2(4) . . . . ?
C10B C11B C12B C7B 0.3(8) . . . . ?
C19B P2B C13B C18B -41.2(5) . . . . ?
S1B P2B C13B C18B -150.1(5) . . . . ?
Ru1B P2B C13B C18B 97.2(5) . . . . ?
C19B P2B C13B C14B 140.2(5) . . . . ?
S1B P2B C13B C14B 31.4(5) . . . . ?
Ru1B P2B C13B C14B -81.3(5) . . . . ?
C18B C13B C14B C15B -0.2(8) . . . . ?
P2B C13B C14B C15B 178.4(4) . . . . ?
C13B C14B C15B C16B -1.3(9) . . . . ?
C14B C15B C16B C17B 2.3(10) . . . . ?
C15B C16B C17B C18B -1.9(11) . . . . ?
C14B C13B C18B C17B 0.6(9) . . . . ?
P2B C13B C18B C17B -177.9(5) . . . . ?
C16B C17B C18B C13B 0.4(11) . . . . ?
C13B P2B C19B C20B 110.1(5) . . . . ?
S1B P2B C19B C20B -143.4(4) . . . . ?
Ru1B P2B C19B C20B -29.9(5) . . . . ?
C13B P2B C19B C24B -66.9(5) . . . . ?
S1B P2B C19B C24B 39.6(5) . . . . ?
Ru1B P2B C19B C24B 153.2(4) . . . . ?
C24B C19B C20B C21B 0.8(9) . . . . ?
P2B C19B C20B C21B -176.2(5) . . . . ?
C19B C20B C21B C22B -2.0(9) . . . . ?
C20B C21B C22B C23B 2.1(10) . . . . ?
C21B C22B C23B C24B -1.0(10) . . . . ?
C22B C23B C24B C19B -0.3(10) . . . . ?
C20B C19B C24B C23B 0.3(9) . . . . ?
P2B C19B C24B C23B 177.2(5) . . . . ?
C28B Ru1B C25B C29B 37.0(3) . . . . ?
C27B Ru1B C25B C29B 79.9(3) . . . . ?
C26B Ru1B C25B C29B 116.3(5) . . . . ?
P1B Ru1B C25B C29B -67.3(3) . . . . ?
P2B Ru1B C25B C29B 95.0(6) . . . . ?
Cl1B Ru1B C25B C29B -158.7(3) . . . . ?
C28B Ru1B C25B C26B -79.4(4) . . . . ?
C29B Ru1B C25B C26B -116.3(5) . . . . ?
C27B Ru1B C25B C26B -36.5(3) . . . . ?
P1B Ru1B C25B C26B 176.3(3) . . . . ?
P2B Ru1B C25B C26B -21.4(8) . . . . ?
Cl1B Ru1B C25B C26B 85.0(3) . . . . ?
C28B Ru1B C25B C30B 160.1(6) . . . . ?
C29B Ru1B C25B C30B 123.1(7) . . . . ?
C27B Ru1B C25B C30B -157.0(6) . . . . ?
C26B Ru1B C25B C30B -120.6(7) . . . . ?
P1B Ru1B C25B C30B 55.8(6) . . . . ?
P2B Ru1B C25B C30B -141.9(5) . . . . ?
Cl1B Ru1B C25B C30B -35.6(5) . . . . ?
C29B C25B C26B C27B -1.2(6) . . . . ?
C30B C25B C26B C27B -175.6(5) . . . . ?
Ru1B C25B C26B C27B 61.4(4) . . . . ?
C29B C25B C26B C31B 176.2(5) . . . . ?
C30B C25B C26B C31B 1.8(9) . . . . ?
Ru1B C25B C26B C31B -121.2(6) . . . . ?
C29B C25B C26B Ru1B -62.6(4) . . . . ?
C30B C25B C26B Ru1B 123.0(6) . . . . ?
C28B Ru1B C26B C27B -37.8(3) . . . . ?
C29B Ru1B C26B C27B -80.5(3) . . . . ?
C25B Ru1B C26B C27B -118.6(5) . . . . ?
P1B Ru1B C26B C27B -126.8(4) . . . . ?
P2B Ru1B C26B C27B 54.1(4) . . . . ?
Cl1B Ru1B C26B C27B 144.9(3) . . . . ?
C28B Ru1B C26B C25B 80.8(4) . . . . ?
C29B Ru1B C26B C25B 38.1(3) . . . . ?
C27B Ru1B C26B C25B 118.6(5) . . . . ?
P1B Ru1B C26B C25B -8.2(6) . . . . ?
P2B Ru1B C26B C25B 172.7(3) . . . . ?
Cl1B Ru1B C26B C25B -96.5(3) . . . . ?
C28B Ru1B C26B C31B -159.2(6) . . . . ?
C29B Ru1B C26B C31B 158.0(6) . . . . ?
C25B Ru1B C26B C31B 120.0(7) . . . . ?
C27B Ru1B C26B C31B -121.4(7) . . . . ?
P1B Ru1B C26B C31B 111.8(6) . . . . ?
P2B Ru1B C26B C31B -67.3(6) . . . . ?
Cl1B Ru1B C26B C31B 23.5(5) . . . . ?
C25B C26B C27B C28B -0.1(6) . . . . ?
C31B C26B C27B C28B -177.4(5) . . . . ?
Ru1B C26B C27B C28B 60.6(4) . . . . ?
C25B C26B C27B C32B 174.2(5) . . . . ?
C31B C26B C27B C32B -3.2(9) . . . . ?
Ru1B C26B C27B C32B -125.2(6) . . . . ?
C25B C26B C27B Ru1B -60.6(4) . . . . ?
C31B C26B C27B Ru1B 122.0(6) . . . . ?
C28B Ru1B C27B C26B 117.8(5) . . . . ?
C29B Ru1B C27B C26B 79.6(3) . . . . ?
C25B Ru1B C27B C26B 37.1(3) . . . . ?
P1B Ru1B C27B C26B 139.9(3) . . . . ?
P2B Ru1B C27B C26B -138.7(3) . . . . ?
Cl1B Ru1B C27B C26B -41.5(4) . . . . ?
C29B Ru1B C27B C28B -38.2(3) . . . . ?
C25B Ru1B C27B C28B -80.7(3) . . . . ?
C26B Ru1B C27B C28B -117.8(5) . . . . ?
P1B Ru1B C27B C28B 22.1(5) . . . . ?
P2B Ru1B C27B C28B 103.5(3) . . . . ?
Cl1B Ru1B C27B C28B -159.3(3) . . . . ?
C28B Ru1B C27B C32B -119.8(7) . . . . ?
C29B Ru1B C27B C32B -158.0(6) . . . . ?
C25B Ru1B C27B C32B 159.5(6) . . . . ?
C26B Ru1B C27B C32B 122.4(7) . . . . ?
P1B Ru1B C27B C32B -97.8(6) . . . . ?
P2B Ru1B C27B C32B -16.3(6) . . . . ?
Cl1B Ru1B C27B C32B 80.9(6) . . . . ?
C26B C27B C28B C29B 1.3(6) . . . . ?
C32B C27B C28B C29B -173.0(5) . . . . ?
Ru1B C27B C28B C29B 63.0(4) . . . . ?
C26B C27B C28B C33B 172.0(5) . . . . ?
C32B C27B C28B C33B -2.3(9) . . . . ?
Ru1B C27B C28B C33B -126.3(5) . . . . ?
C26B C27B C28B Ru1B -61.7(4) . . . . ?
C32B C27B C28B Ru1B 124.0(5) . . . . ?
C25B Ru1B C28B C29B -36.8(3) . . . . ?
C27B Ru1B C28B C29B -116.1(4) . . . . ?
C26B Ru1B C28B C29B -79.3(3) . . . . ?
P1B Ru1B C28B C29B 75.4(3) . . . . ?
P2B Ru1B C28B C29B 157.5(3) . . . . ?
Cl1B Ru1B C28B C29B -73.3(5) . . . . ?
C29B Ru1B C28B C27B 116.1(4) . . . . ?
C25B Ru1B C28B C27B 79.3(3) . . . . ?
C26B Ru1B C28B C27B 36.8(3) . . . . ?
P1B Ru1B C28B C27B -168.5(3) . . . . ?
P2B Ru1B C28B C27B -86.4(3) . . . . ?
Cl1B Ru1B C28B C27B 42.8(5) . . . . ?
C29B Ru1B C28B C33B -122.8(7) . . . . ?
C25B Ru1B C28B C33B -159.6(6) . . . . ?
C27B Ru1B C28B C33B 121.1(7) . . . . ?
C26B Ru1B C28B C33B 157.9(6) . . . . ?
P1B Ru1B C28B C33B -47.4(6) . . . . ?
P2B Ru1B C28B C33B 34.7(5) . . . . ?
Cl1B Ru1B C28B C33B 163.9(4) . . . . ?
C26B C25B C29B C28B 2.0(6) . . . . ?
C30B C25B C29B C28B 176.3(5) . . . . ?
Ru1B C25B C29B C28B -61.2(4) . . . . ?
C26B C25B C29B C34B -172.5(5) . . . . ?
C30B C25B C29B C34B 1.8(9) . . . . ?
Ru1B C25B C29B C34B 124.3(5) . . . . ?
C26B C25B C29B Ru1B 63.2(4) . . . . ?
C30B C25B C29B Ru1B -122.5(6) . . . . ?
C27B C28B C29B C25B -2.1(6) . . . . ?
C33B C28B C29B C25B -172.6(5) . . . . ?
Ru1B C28B C29B C25B 61.5(4) . . . . ?
C27B C28B C29B C34B 172.4(5) . . . . ?
C33B C28B C29B C34B 1.9(9) . . . . ?
Ru1B C28B C29B C34B -124.0(5) . . . . ?
C27B C28B C29B Ru1B -63.6(4) . . . . ?
C33B C28B C29B Ru1B 125.9(5) . . . . ?
C28B Ru1B C29B C25B -118.7(5) . . . . ?
C27B Ru1B C29B C25B -80.2(3) . . . . ?
C26B Ru1B C29B C25B -38.2(3) . . . . ?
P1B Ru1B C29B C25B 125.1(3) . . . . ?
P2B Ru1B C29B C25B -154.1(3) . . . . ?
Cl1B Ru1B C29B C25B 27.6(4) . . . . ?
C25B Ru1B C29B C28B 118.7(5) . . . . ?
C27B Ru1B C29B C28B 38.5(3) . . . . ?
C26B Ru1B C29B C28B 80.5(3) . . . . ?
P1B Ru1B C29B C28B -116.2(3) . . . . ?
P2B Ru1B C29B C28B -35.4(4) . . . . ?
Cl1B Ru1B C29B C28B 146.3(3) . . . . ?
C28B Ru1B C29B C34B 120.9(7) . . . . ?
C25B Ru1B C29B C34B -120.4(7) . . . . ?
C27B Ru1B C29B C34B 159.4(6) . . . . ?
C26B Ru1B C29B C34B -158.6(6) . . . . ?
P1B Ru1B C29B C34B 4.7(6) . . . . ?
P2B Ru1B C29B C34B 85.5(6) . . . . ?
Cl1B Ru1B C29B C34B -92.8(5) . . . . ?
C4S O1S C1S C2S -13.2(19) . . . . ?
O1S C1S C2S C3S 1.8(19) . . . . ?
C1S C2S C3S C4S 8.9(18) . . . . ?
C1S O1S C4S C3S 19.3(19) . . . . ?
C2S C3S C4S O1S -16.4(18) . . . . ?
C8S O2S C5S C6S -36(3) . . . . ?
O2S C5S C6S C7S 27(3) . . . . ?
C5S C6S C7S C8S -6(3) . . . . ?
C5S O2S C8S C7S 38(3) . . . . ?
C6S C7S C8S O2S -19(3) . . . . ?
C9S C10S C11S C12S 175.9(11) . . . . ?
C10S C11S C12S C13S -177.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        66.71
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.105

_database_code_depnum_ccdc_archive 'CCDC 976594'
#######################################################################
#
#                 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-2013
# start Validation Reply Form
_vrf_PLAT201_d13226              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......   6 Why ? 
RESPONSE: Disordered atoms are refined as isotropic 
;
# end Validation Reply Form
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H59 Cl P2 Ru S'
_chemical_formula_sum            'C34 H59 Cl P2 Ru S'
_chemical_formula_weight         698.33

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   9.5879(7)
_cell_length_b                   20.4899(14)
_cell_length_c                   17.4167(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.800(2)
_cell_angle_gamma                90
_cell_volume                     3404.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.38

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61189
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7762
_reflns_number_gt                6189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.9335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7762
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17220(2) 0.23946(2) 0.35556(2) 0.01582(6) Uani 1 1 d . . . . .
Cl1 Cl 0.12653(7) 0.24734(3) 0.21500(3) 0.02372(13) Uani 1 1 d . . . . .
S1 S -0.18399(6) 0.23330(3) 0.33205(4) 0.02073(13) Uani 1 1 d . . . . .
P1 P -0.02431(6) 0.30343(3) 0.36521(4) 0.01619(13) Uani 1 1 d . . . . .
P2 P -0.01267(7) 0.16739(3) 0.35095(4) 0.01824(13) Uani 1 1 d . . . . .
C1 C 0.3190(3) 0.24494(12) 0.46248(14) 0.0201(5) Uani 1 1 d . . . . .
C2 C 0.3409(3) 0.18470(12) 0.42357(15) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.3838(3) 0.19902(12) 0.34921(14) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.3936(3) 0.26913(12) 0.34368(14) 0.0205(5) Uani 1 1 d . . . . .
C5 C 0.3553(3) 0.29705(11) 0.41238(14) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.3010(3) 0.25346(14) 0.54635(15) 0.0296(6) Uani 1 1 d . . . . .
H6A H 0.3922 0.2626 0.5750 0.044 Uiso 1 1 calc R U . . .
H6B H 0.2620 0.2134 0.5663 0.044 Uiso 1 1 calc R U . . .
H6C H 0.2369 0.2899 0.5527 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3363(3) 0.11768(13) 0.45832(17) 0.0288(6) Uani 1 1 d . . . . .
H7A H 0.4247 0.1090 0.4901 0.043 Uiso 1 1 calc R U . . .
H7B H 0.3228 0.0851 0.4170 0.043 Uiso 1 1 calc R U . . .
H7C H 0.2584 0.1152 0.4905 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4279(3) 0.15190(13) 0.29089(17) 0.0283(6) Uani 1 1 d . . . . .
H8A H 0.5303 0.1521 0.2922 0.043 Uiso 1 1 calc R U . . .
H8B H 0.3864 0.1647 0.2394 0.043 Uiso 1 1 calc R U . . .
H8C H 0.3960 0.1080 0.3029 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4441(3) 0.30538(14) 0.27704(16) 0.0296(6) Uani 1 1 d . . . . .
H9A H 0.5467 0.3042 0.2810 0.044 Uiso 1 1 calc R U . . .
H9B H 0.4124 0.3508 0.2779 0.044 Uiso 1 1 calc R U . . .
H9C H 0.4061 0.2848 0.2286 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3733(3) 0.36763(12) 0.43405(17) 0.0276(6) Uani 1 1 d . . . . .
H10A H 0.4725 0.3766 0.4496 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3182 0.3775 0.4771 0.041 Uiso 1 1 calc R U . . .
H10C H 0.3408 0.3950 0.3896 0.041 Uiso 1 1 calc R U . . .
C11 C -0.0688(3) 0.37601(12) 0.30238(15) 0.0209(5) Uani 1 1 d . . . . .
H11A H -0.1274 0.4058 0.3313 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1519(3) 0.36119(13) 0.22516(15) 0.0247(6) Uani 1 1 d . . . . .
H12A H -0.2432 0.3415 0.2341 0.030 Uiso 1 1 calc R U . . .
H12B H -0.0998 0.3293 0.1963 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1768(3) 0.42340(13) 0.17745(15) 0.0257(6) Uani 1 1 d . . . . .
H13A H -0.2271 0.4124 0.1267 0.031 Uiso 1 1 calc R U . . .
H13B H -0.2366 0.4535 0.2041 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0392(3) 0.45741(14) 0.16532(16) 0.0300(6) Uani 1 1 d . . . . .
H14A H 0.0180 0.4287 0.1352 0.036 Uiso 1 1 calc R U . . .
H14B H -0.0590 0.4981 0.1356 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0413(3) 0.47325(13) 0.24175(16) 0.0297(6) Uani 1 1 d . . . . .
H15A H -0.0122 0.5053 0.2696 0.036 Uiso 1 1 calc R U . . .
H15B H 0.1322 0.4934 0.2328 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0679(3) 0.41233(12) 0.29139(15) 0.0217(5) Uani 1 1 d . . . . .
H16A H 0.1147 0.4250 0.3425 0.026 Uiso 1 1 calc R U . . .
H16B H 0.1316 0.3827 0.2667 0.026 Uiso 1 1 calc R U . . .
C21 C -0.0727(3) 0.33181(11) 0.46096(14) 0.0187(5) Uani 1 1 d . . . . .
H21A H -0.0381 0.2975 0.4991 0.022 Uiso 1 1 calc R U . . .
C22 C 0.0035(3) 0.39503(12) 0.48745(15) 0.0252(6) Uani 1 1 d . . . . .
H22A H 0.1055 0.3895 0.4851 0.030 Uiso 1 1 calc R U . . .
H22B H -0.0291 0.4311 0.4523 0.030 Uiso 1 1 calc R U . . .
C23 C -0.0245(3) 0.41242(14) 0.57006(16) 0.0311(6) Uani 1 1 d . . . . .
H23A H 0.0167 0.3784 0.6058 0.037 Uiso 1 1 calc R U . . .
H23B H 0.0216 0.4544 0.5849 0.037 Uiso 1 1 calc R U . . .
C24 C -0.1801(3) 0.41785(16) 0.57757(18) 0.0387(7) Uani 1 1 d . . . . .
H24A H -0.2195 0.4551 0.5463 0.046 Uiso 1 1 calc R U . . .
H24B H -0.1949 0.4263 0.6321 0.046 Uiso 1 1 calc R U . . .
C25 C -0.2562(3) 0.35555(16) 0.55052(17) 0.0371(7) Uani 1 1 d . . . . .
H25A H -0.3581 0.3612 0.5533 0.044 Uiso 1 1 calc R U . . .
H25B H -0.2237 0.3191 0.5852 0.044 Uiso 1 1 calc R U . . .
C26 C -0.2293(3) 0.33865(14) 0.46746(15) 0.0283(6) Uani 1 1 d . . . . .
H26A H -0.2772 0.2972 0.4519 0.034 Uiso 1 1 calc R U . . .
H26B H -0.2684 0.3734 0.4321 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0575(3) 0.11935(11) 0.43530(15) 0.0213(5) Uani 1 1 d . . . . .
H31A H 0.0067 0.0808 0.4394 0.026 Uiso 1 1 calc R U . . .
C32 C -0.0303(3) 0.15688(13) 0.51085(15) 0.0275(6) Uani 1 1 d . . . . .
H32A H -0.0956 0.1943 0.5105 0.033 Uiso 1 1 calc R U . . .
H32B H 0.0666 0.1742 0.5157 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0498(3) 0.11300(15) 0.58000(16) 0.0320(6) Uani 1 1 d . . . . .
H33A H 0.0177 0.0764 0.5815 0.038 Uiso 1 1 calc R U . . .
H33B H -0.0306 0.1383 0.6283 0.038 Uiso 1 1 calc R U . . .
C34 C -0.1982(3) 0.08625(14) 0.57473(18) 0.0346(7) Uani 1 1 d . . . . .
H34A H -0.2653 0.1226 0.5784 0.042 Uiso 1 1 calc R U . . .
H34B H -0.2075 0.0561 0.6183 0.042 Uiso 1 1 calc R U . . .
C35 C -0.2326(3) 0.05028(14) 0.49892(18) 0.0374(7) Uani 1 1 d . . . . .
H35A H -0.3320 0.0365 0.4946 0.045 Uiso 1 1 calc R U . . .
H35B H -0.1740 0.0105 0.4989 0.045 Uiso 1 1 calc R U . . .
C36 C -0.2074(3) 0.09240(15) 0.42863(19) 0.0380(7) Uani 1 1 d . . . . .
H36A H -0.2240 0.0658 0.3811 0.046 Uiso 1 1 calc R U . . .
H36B H -0.2748 0.1291 0.4245 0.046 Uiso 1 1 calc R U . . .
C41 C -0.0217(7) 0.1124(3) 0.2642(3) 0.0203(13) Uiso 0.504(7) 1 d . . P A 1
H41A H 0.0407 0.1330 0.2284 0.024 Uiso 0.504(7) 1 calc R U P A 1
C42 C 0.0448(6) 0.0462(3) 0.2859(3) 0.0214(13) Uiso 0.504(7) 1 d . . P A 1
H42A H -0.0160 0.0209 0.3176 0.026 Uiso 0.504(7) 1 calc R U P A 1
H42B H 0.1374 0.0522 0.3158 0.026 Uiso 0.504(7) 1 calc R U P A 1
C43 C 0.0617(10) 0.0093(4) 0.2077(5) 0.026(3) Uiso 0.504(7) 1 d . . P A 1
H43A H 0.1227 0.0351 0.1765 0.031 Uiso 0.504(7) 1 calc R U P A 1
H43B H 0.1070 -0.0335 0.2189 0.031 Uiso 0.504(7) 1 calc R U P A 1
C44 C -0.0785(6) -0.0007(3) 0.1628(3) 0.0289(15) Uiso 0.504(7) 1 d . . P A 1
H44A H -0.1400 -0.0266 0.1936 0.035 Uiso 0.504(7) 1 calc R U P A 1
H44B H -0.0674 -0.0247 0.1144 0.035 Uiso 0.504(7) 1 calc R U P A 1
C45 C -0.1443(9) 0.0668(4) 0.1441(4) 0.031(2) Uiso 0.504(7) 1 d . . P A 1
H45A H -0.0831 0.0919 0.1123 0.037 Uiso 0.504(7) 1 calc R U P A 1
H45B H -0.2364 0.0611 0.1137 0.037 Uiso 0.504(7) 1 calc R U P A 1
C46 C -0.1634(7) 0.1049(3) 0.2175(4) 0.0230(14) Uiso 0.504(7) 1 d . . P A 1
H46A H -0.2037 0.1484 0.2041 0.028 Uiso 0.504(7) 1 calc R U P A 1
H46B H -0.2287 0.0813 0.2482 0.028 Uiso 0.504(7) 1 calc R U P A 1
C41A C -0.0547(7) 0.1000(3) 0.2799(3) 0.0203(13) Uiso 0.496(7) 1 d . . P A 2
H41B H -0.1117 0.0672 0.3056 0.024 Uiso 0.496(7) 1 calc R U P A 2
C42A C 0.0826(6) 0.0663(3) 0.2642(3) 0.0252(14) Uiso 0.496(7) 1 d . . P A 2
H42C H 0.1381 0.0560 0.3138 0.030 Uiso 0.496(7) 1 calc R U P A 2
H42D H 0.1386 0.0961 0.2347 0.030 Uiso 0.496(7) 1 calc R U P A 2
C43A C 0.0514(10) 0.0028(4) 0.2179(5) 0.023(3) Uiso 0.496(7) 1 d . . P A 2
H43C H -0.0047 -0.0274 0.2467 0.028 Uiso 0.496(7) 1 calc R U P A 2
H43D H 0.1399 -0.0192 0.2082 0.028 Uiso 0.496(7) 1 calc R U P A 2
C44A C -0.0344(7) 0.0239(3) 0.1381(3) 0.0304(16) Uiso 0.496(7) 1 d . . P A 2
H44C H 0.0235 0.0535 0.1096 0.037 Uiso 0.496(7) 1 calc R U P A 2
H44D H -0.0564 -0.0153 0.1059 0.037 Uiso 0.496(7) 1 calc R U P A 2
C45A C -0.1678(8) 0.0576(4) 0.1530(4) 0.0218(18) Uiso 0.496(7) 1 d . . P A 2
H45C H -0.2278 0.0269 0.1788 0.026 Uiso 0.496(7) 1 calc R U P A 2
H45D H -0.2191 0.0705 0.1031 0.026 Uiso 0.496(7) 1 calc R U P A 2
C46A C -0.1392(7) 0.1193(3) 0.2045(4) 0.0226(15) Uiso 0.496(7) 1 d . . P A 2
H46C H -0.0864 0.1519 0.1771 0.027 Uiso 0.496(7) 1 calc R U P A 2
H46D H -0.2292 0.1392 0.2154 0.027 Uiso 0.496(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C3 2.205(2) . ?
Ru1 C2 2.212(2) . ?
Ru1 C1 2.221(2) . ?
Ru1 C4 2.238(2) . ?
Ru1 C5 2.259(2) . ?
Ru1 P2 2.3022(7) . ?
Ru1 P1 2.3153(6) . ?
Ru1 Cl1 2.4484(6) . ?
S1 P2 2.1263(9) . ?
S1 P1 2.1362(9) . ?
P1 C21 1.868(2) . ?
P1 C11 1.870(2) . ?
P2 C31 1.855(3) . ?
P2 C41A 1.870(5) . ?
P2 C41 1.879(5) . ?
C1 C2 1.434(3) . ?
C1 C5 1.444(3) . ?
C1 C6 1.498(4) . ?
C2 C3 1.428(3) . ?
C2 C7 1.503(3) . ?
C3 C4 1.444(3) . ?
C3 C8 1.493(3) . ?
C4 C5 1.408(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.500(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.523(4) . ?
C11 C16 1.536(3) . ?
C11 H11A 1.0000 . ?
C12 C13 1.527(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.523(4) . ?
C21 C22 1.535(3) . ?
C21 H21A 1.0000 . ?
C22 C23 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.515(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.535(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.524(4) . ?
C31 C36 1.533(4) . ?
C31 H31A 1.0000 . ?
C32 C33 1.530(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.537(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.520(8) . ?
C41 C42 1.530(8) . ?
C41 H41A 1.0000 . ?
C42 C43 1.581(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.500(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.540(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.524(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C41A C46A 1.524(9) . ?
C41A C42A 1.536(8) . ?
C41A H41B 1.0000 . ?
C42A C43A 1.543(10) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.600(11) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.498(9) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.559(9) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?

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
C3 Ru1 C2 37.74(9) . . ?
C3 Ru1 C1 63.42(9) . . ?
C2 Ru1 C1 37.75(9) . . ?
C3 Ru1 C4 37.91(9) . . ?
C2 Ru1 C4 62.48(9) . . ?
C1 Ru1 C4 62.42(9) . . ?
C3 Ru1 C5 62.61(9) . . ?
C2 Ru1 C5 62.38(9) . . ?
C1 Ru1 C5 37.59(9) . . ?
C4 Ru1 C5 36.49(9) . . ?
C3 Ru1 P2 117.80(7) . . ?
C2 Ru1 P2 102.25(7) . . ?
C1 Ru1 P2 118.83(7) . . ?
C4 Ru1 P2 154.86(7) . . ?
C5 Ru1 P2 155.77(6) . . ?
C3 Ru1 P1 167.48(7) . . ?
C2 Ru1 P1 143.60(7) . . ?
C1 Ru1 P1 111.22(7) . . ?
C4 Ru1 P1 129.75(6) . . ?
C5 Ru1 P1 105.93(6) . . ?
P2 Ru1 P1 74.71(2) . . ?
C3 Ru1 Cl1 92.70(7) . . ?
C2 Ru1 Cl1 128.04(7) . . ?
C1 Ru1 Cl1 150.38(7) . . ?
C4 Ru1 Cl1 88.00(7) . . ?
C5 Ru1 Cl1 117.14(6) . . ?
P2 Ru1 Cl1 87.03(2) . . ?
P1 Ru1 Cl1 88.32(2) . . ?
P2 S1 P1 82.19(3) . . ?
C21 P1 C11 102.26(11) . . ?
C21 P1 S1 102.41(8) . . ?
C11 P1 S1 105.18(8) . . ?
C21 P1 Ru1 121.22(8) . . ?
C11 P1 Ru1 123.16(8) . . ?
S1 P1 Ru1 99.54(3) . . ?
C31 P2 C41A 94.6(2) . . ?
C31 P2 C41 108.9(2) . . ?
C31 P2 S1 102.86(9) . . ?
C41A P2 S1 104.77(18) . . ?
C41 P2 S1 106.51(17) . . ?
C31 P2 Ru1 123.51(8) . . ?
C41A P2 Ru1 127.6(2) . . ?
C41 P2 Ru1 112.7(2) . . ?
S1 P2 Ru1 100.25(3) . . ?
C2 C1 C5 107.2(2) . . ?
C2 C1 C6 126.7(2) . . ?
C5 C1 C6 124.2(2) . . ?
C2 C1 Ru1 70.80(14) . . ?
C5 C1 Ru1 72.65(14) . . ?
C6 C1 Ru1 134.24(18) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 C7 125.1(2) . . ?
C1 C2 C7 125.8(2) . . ?
C3 C2 Ru1 70.87(14) . . ?
C1 C2 Ru1 71.46(14) . . ?
C7 C2 Ru1 128.99(18) . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 C8 127.7(2) . . ?
C4 C3 C8 125.0(2) . . ?
C2 C3 Ru1 71.39(14) . . ?
C4 C3 Ru1 72.27(14) . . ?
C8 C3 Ru1 127.04(18) . . ?
C5 C4 C3 108.9(2) . . ?
C5 C4 C9 126.1(2) . . ?
C3 C4 C9 125.0(2) . . ?
C5 C4 Ru1 72.58(14) . . ?
C3 C4 Ru1 69.82(14) . . ?
C9 C4 Ru1 126.15(18) . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 C10 124.9(2) . . ?
C1 C5 C10 126.1(2) . . ?
C4 C5 Ru1 70.93(14) . . ?
C1 C5 Ru1 69.76(14) . . ?
C10 C5 Ru1 132.71(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 111.3(2) . . ?
C12 C11 P1 115.23(17) . . ?
C16 C11 P1 108.13(16) . . ?
C12 C11 H11A 107.3 . . ?
C16 C11 H11A 107.3 . . ?
P1 C11 H11A 107.3 . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.6(2) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.5(2) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.5(2) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.8(2) . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C11 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C26 C21 C22 110.0(2) . . ?
C26 C21 P1 115.49(17) . . ?
C22 C21 P1 112.18(17) . . ?
C26 C21 H21A 106.2 . . ?
C22 C21 H21A 106.2 . . ?
P1 C21 H21A 106.2 . . ?
C23 C22 C21 110.8(2) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.5(2) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 110.9(2) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.1(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.6(2) . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C32 C31 C36 108.9(2) . . ?
C32 C31 P2 112.52(17) . . ?
C36 C31 P2 114.94(18) . . ?
C32 C31 H31A 106.6 . . ?
C36 C31 H31A 106.6 . . ?
P2 C31 H31A 106.6 . . ?
C31 C32 C33 111.1(2) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 110.7(2) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C35 110.3(2) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 112.5(2) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C31 C36 C35 111.3(2) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 111.6(5) . . ?
C46 C41 P2 117.3(4) . . ?
C42 C41 P2 110.4(4) . . ?
C46 C41 H41A 105.5 . . ?
C42 C41 H41A 105.5 . . ?
P2 C41 H41A 105.5 . . ?
C41 C42 C43 106.8(5) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C42 110.5(6) . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 108.3(6) . . ?
C43 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C44 111.3(6) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 109.0(6) . . ?
C41 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C41 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C46A C41A C42A 110.7(5) . . ?
C46A C41A P2 116.1(4) . . ?
C42A C41A P2 108.6(4) . . ?
C46A C41A H41B 107.0 . . ?
C42A C41A H41B 107.0 . . ?
P2 C41A H41B 107.0 . . ?
C41A C42A C43A 110.4(6) . . ?
C41A C42A H42C 109.6 . . ?
C43A C42A H42C 109.6 . . ?
C41A C42A H42D 109.6 . . ?
C43A C42A H42D 109.6 . . ?
H42C C42A H42D 108.1 . . ?
C42A C43A C44A 106.4(6) . . ?
C42A C43A H43C 110.4 . . ?
C44A C43A H43C 110.4 . . ?
C42A C43A H43D 110.4 . . ?
C44A C43A H43D 110.4 . . ?
H43C C43A H43D 108.6 . . ?
C45A C44A C43A 110.4(6) . . ?
C45A C44A H44C 109.6 . . ?
C43A C44A H44C 109.6 . . ?
C45A C44A H44D 109.6 . . ?
C43A C44A H44D 109.6 . . ?
H44C C44A H44D 108.1 . . ?
C44A C45A C46A 111.7(6) . . ?
C44A C45A H45C 109.3 . . ?
C46A C45A H45C 109.3 . . ?
C44A C45A H45D 109.3 . . ?
C46A C45A H45D 109.3 . . ?
H45C C45A H45D 107.9 . . ?
C41A C46A C45A 109.5(5) . . ?
C41A C46A H46C 109.8 . . ?
C45A C46A H46C 109.8 . . ?
C41A C46A H46D 109.8 . . ?
C45A C46A H46D 109.8 . . ?
H46C C46A H46D 108.2 . . ?

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
C5 C1 C2 C3 -2.6(3) . . . . ?
C6 C1 C2 C3 -167.2(2) . . . . ?
Ru1 C1 C2 C3 61.40(17) . . . . ?
C5 C1 C2 C7 170.8(2) . . . . ?
C6 C1 C2 C7 6.2(4) . . . . ?
Ru1 C1 C2 C7 -125.2(3) . . . . ?
C5 C1 C2 Ru1 -64.01(17) . . . . ?
C6 C1 C2 Ru1 131.4(3) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C7 C2 C3 C4 -171.2(2) . . . . ?
Ru1 C2 C3 C4 63.99(17) . . . . ?
C1 C2 C3 C8 175.3(2) . . . . ?
C7 C2 C3 C8 1.9(4) . . . . ?
Ru1 C2 C3 C8 -122.9(3) . . . . ?
C1 C2 C3 Ru1 -61.77(17) . . . . ?
C7 C2 C3 Ru1 124.8(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C8 C3 C4 C5 -174.3(2) . . . . ?
Ru1 C3 C4 C5 62.43(18) . . . . ?
C2 C3 C4 C9 175.9(2) . . . . ?
C8 C3 C4 C9 2.6(4) . . . . ?
Ru1 C3 C4 C9 -120.7(3) . . . . ?
C2 C3 C4 Ru1 -63.41(17) . . . . ?
C8 C3 C4 Ru1 123.2(3) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C9 C4 C5 C1 -177.5(2) . . . . ?
Ru1 C4 C5 C1 60.07(17) . . . . ?
C3 C4 C5 C10 170.0(2) . . . . ?
C9 C4 C5 C10 -6.9(4) . . . . ?
Ru1 C4 C5 C10 -129.3(2) . . . . ?
C3 C4 C5 Ru1 -60.70(17) . . . . ?
C9 C4 C5 Ru1 122.4(3) . . . . ?
C2 C1 C5 C4 2.0(3) . . . . ?
C6 C1 C5 C4 167.0(2) . . . . ?
Ru1 C1 C5 C4 -60.80(17) . . . . ?
C2 C1 C5 C10 -168.5(2) . . . . ?
C6 C1 C5 C10 -3.4(4) . . . . ?
Ru1 C1 C5 C10 128.8(2) . . . . ?
C2 C1 C5 Ru1 62.79(17) . . . . ?
C6 C1 C5 Ru1 -132.2(3) . . . . ?
C21 P1 C11 C12 -133.17(19) . . . . ?
S1 P1 C11 C12 -26.5(2) . . . . ?
Ru1 P1 C11 C12 86.0(2) . . . . ?
C21 P1 C11 C16 101.57(18) . . . . ?
S1 P1 C11 C16 -151.76(15) . . . . ?
Ru1 P1 C11 C16 -39.3(2) . . . . ?
C16 C11 C12 C13 -54.0(3) . . . . ?
P1 C11 C12 C13 -177.57(18) . . . . ?
C11 C12 C13 C14 56.4(3) . . . . ?
C12 C13 C14 C15 -57.6(3) . . . . ?
C13 C14 C15 C16 56.3(3) . . . . ?
C14 C15 C16 C11 -54.8(3) . . . . ?
C12 C11 C16 C15 53.5(3) . . . . ?
P1 C11 C16 C15 -179.00(18) . . . . ?
C11 P1 C21 C26 70.8(2) . . . . ?
S1 P1 C21 C26 -37.9(2) . . . . ?
Ru1 P1 C21 C26 -147.32(16) . . . . ?
C11 P1 C21 C22 -56.3(2) . . . . ?
S1 P1 C21 C22 -165.10(16) . . . . ?
Ru1 P1 C21 C22 85.52(18) . . . . ?
C26 C21 C22 C23 56.8(3) . . . . ?
P1 C21 C22 C23 -173.12(18) . . . . ?
C21 C22 C23 C24 -56.1(3) . . . . ?
C22 C23 C24 C25 55.5(3) . . . . ?
C23 C24 C25 C26 -56.0(3) . . . . ?
C22 C21 C26 C25 -57.4(3) . . . . ?
P1 C21 C26 C25 174.4(2) . . . . ?
C24 C25 C26 C21 57.3(3) . . . . ?
C41A P2 C31 C32 177.2(3) . . . . ?
C41 P2 C31 C32 170.8(3) . . . . ?
S1 P2 C31 C32 -76.53(19) . . . . ?
Ru1 P2 C31 C32 35.2(2) . . . . ?
C41A P2 C31 C36 -57.3(3) . . . . ?
C41 P2 C31 C36 -63.7(3) . . . . ?
S1 P2 C31 C36 49.0(2) . . . . ?
Ru1 P2 C31 C36 160.67(18) . . . . ?
C36 C31 C32 C33 58.8(3) . . . . ?
P2 C31 C32 C33 -172.54(19) . . . . ?
C31 C32 C33 C34 -59.8(3) . . . . ?
C32 C33 C34 C35 56.1(3) . . . . ?
C33 C34 C35 C36 -54.0(3) . . . . ?
C32 C31 C36 C35 -55.8(3) . . . . ?
P2 C31 C36 C35 176.9(2) . . . . ?
C34 C35 C36 C31 54.6(4) . . . . ?
C31 P2 C41 C46 87.0(6) . . . . ?
C41A P2 C41 C46 62.5(11) . . . . ?
S1 P2 C41 C46 -23.3(6) . . . . ?
Ru1 P2 C41 C46 -132.2(5) . . . . ?
C31 P2 C41 C42 -42.4(5) . . . . ?
C41A P2 C41 C42 -66.9(11) . . . . ?
S1 P2 C41 C42 -152.7(4) . . . . ?
Ru1 P2 C41 C42 98.3(5) . . . . ?
C46 C41 C42 C43 59.4(8) . . . . ?
P2 C41 C42 C43 -168.2(5) . . . . ?
C41 C42 C43 C44 -60.8(9) . . . . ?
C42 C43 C44 C45 60.9(9) . . . . ?
C43 C44 C45 C46 -59.9(9) . . . . ?
C42 C41 C46 C45 -59.3(9) . . . . ?
P2 C41 C46 C45 171.9(5) . . . . ?
C44 C45 C46 C41 58.3(9) . . . . ?
C31 P2 C41A C46A 135.6(6) . . . . ?
C41 P2 C41A C46A -67.6(11) . . . . ?
S1 P2 C41A C46A 31.0(6) . . . . ?
Ru1 P2 C41A C46A -84.8(6) . . . . ?
C31 P2 C41A C42A -99.0(5) . . . . ?
C41 P2 C41A C42A 57.8(10) . . . . ?
S1 P2 C41A C42A 156.4(4) . . . . ?
Ru1 P2 C41A C42A 40.5(6) . . . . ?
C46A C41A C42A C43A -61.9(9) . . . . ?
P2 C41A C42A C43A 169.6(5) . . . . ?
C41A C42A C43A C44A 60.7(8) . . . . ?
C42A C43A C44A C45A -59.7(9) . . . . ?
C43A C44A C45A C46A 58.5(9) . . . . ?
C42A C41A C46A C45A 56.9(9) . . . . ?
P2 C41A C46A C45A -178.8(5) . . . . ?
C44A C45A C46A C41A -56.6(9) . . . . ?

_refine_diff_density_max         1.482
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 976595'
#######################################################################
#
#                 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-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H46 P3 Ru S, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C51 H56 F3 O4 P3 Ru S2'
_chemical_formula_weight         1048.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   11.9425(10)
_cell_length_b                   19.3668(17)
_cell_length_c                   21.7142(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.243(2)
_cell_angle_gamma                90
_cell_volume                     5001.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.49

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43900
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11508
_reflns_number_gt                8876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0436P)²+2.5181P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11508
_refine_ls_number_parameters     611
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.020
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20926(2) 0.60214(2) 0.19939(2) 0.02349(6) Uani 1 1 d . . . . .
S1 S 0.18535(5) 0.52261(3) 0.05879(3) 0.03103(14) Uani 1 1 d . . . . .
P1 P 0.08092(5) 0.54964(3) 0.12910(3) 0.02676(14) Uani 1 1 d . . . . .
P2 P 0.30362(5) 0.58486(3) 0.11266(3) 0.02499(13) Uani 1 1 d . . . . .
P3 P 0.30342(5) 0.50776(3) 0.24657(3) 0.02988(15) Uani 1 1 d . . . . .
H1P H 0.406(2) 0.5267(13) 0.2698(11) 0.028(6) Uiso 1 1 d . . . . .
C1 C 0.0026(2) 0.47088(13) 0.14357(12) 0.0322(6) Uani 1 1 d . . . . .
C2 C 0.0005(2) 0.41304(14) 0.10581(14) 0.0417(7) Uani 1 1 d . . . . .
H2A H 0.0368 0.4139 0.0692 0.050 Uiso 1 1 calc R U . . .
C3 C -0.0549(3) 0.35425(15) 0.12208(16) 0.0506(8) Uani 1 1 d . . . . .
H3A H -0.0538 0.3147 0.0971 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1116(3) 0.35274(17) 0.17438(16) 0.0543(9) Uani 1 1 d . . . . .
H4A H -0.1483 0.3123 0.1855 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1143(3) 0.41146(18) 0.21051(15) 0.0533(8) Uani 1 1 d . . . . .
H5A H -0.1552 0.4113 0.2455 0.064 Uiso 1 1 calc R U . . .
C6 C -0.0571(2) 0.47043(16) 0.19561(13) 0.0407(6) Uani 1 1 d . . . . .
H6A H -0.0586 0.5100 0.2206 0.049 Uiso 1 1 calc R U . . .
C7 C -0.0278(2) 0.60219(13) 0.08588(11) 0.0312(5) Uani 1 1 d . . . . .
C8 C -0.1413(2) 0.58571(16) 0.08278(14) 0.0423(7) Uani 1 1 d . . . . .
H8A H -0.1646 0.5451 0.1016 0.051 Uiso 1 1 calc R U . . .
C9 C -0.2204(3) 0.62872(19) 0.05218(16) 0.0563(9) Uani 1 1 d . . . . .
H9A H -0.2971 0.6172 0.0505 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1879(3) 0.68817(19) 0.02416(15) 0.0572(9) Uani 1 1 d . . . . .
H10A H -0.2422 0.7174 0.0038 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0756(3) 0.70464(17) 0.02613(14) 0.0532(8) Uani 1 1 d . . . . .
H11A H -0.0529 0.7448 0.0064 0.064 Uiso 1 1 calc R U . . .
C12 C 0.0041(2) 0.66207(15) 0.05708(13) 0.0408(6) Uani 1 1 d . . . . .
H12A H 0.0806 0.6739 0.0586 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3375(2) 0.65416(12) 0.05956(11) 0.0291(5) Uani 1 1 d . . . . .
C14 C 0.2760(2) 0.66708(14) 0.00355(12) 0.0353(6) Uani 1 1 d . . . . .
H14A H 0.2111 0.6409 -0.0080 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3091(3) 0.71819(15) -0.03564(14) 0.0433(7) Uani 1 1 d . . . . .
H15A H 0.2667 0.7265 -0.0735 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4036(3) 0.75663(15) -0.01932(15) 0.0478(7) Uani 1 1 d . . . . .
H16A H 0.4257 0.7912 -0.0461 0.057 Uiso 1 1 calc R U . . .
C17 C 0.4662(3) 0.74485(15) 0.03608(15) 0.0475(7) Uani 1 1 d . . . . .
H17A H 0.5308 0.7713 0.0473 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4332(2) 0.69366(14) 0.07519(13) 0.0386(6) Uani 1 1 d . . . . .
H18A H 0.4763 0.6855 0.1129 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4342(2) 0.53576(13) 0.11365(11) 0.0290(5) Uani 1 1 d . . . . .
C20 C 0.4466(2) 0.48238(13) 0.07230(12) 0.0333(6) Uani 1 1 d . . . . .
H20A H 0.3861 0.4696 0.0439 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5489(2) 0.44772(15) 0.07295(13) 0.0412(7) Uani 1 1 d . . . . .
H21A H 0.5573 0.4114 0.0450 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6373(2) 0.46653(16) 0.11426(15) 0.0479(8) Uani 1 1 d . . . . .
H22A H 0.7063 0.4432 0.1144 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6256(2) 0.51926(16) 0.15535(14) 0.0450(7) Uani 1 1 d . . . . .
H23A H 0.6867 0.5320 0.1834 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5238(2) 0.55402(14) 0.15569(13) 0.0364(6) Uani 1 1 d . . . . .
H24A H 0.5157 0.5897 0.1843 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3471(2) 0.42850(14) 0.21011(12) 0.0357(6) Uani 1 1 d . . . . .
C26 C 0.2709(3) 0.38826(15) 0.17495(14) 0.0478(7) Uani 1 1 d . . . . .
H26A H 0.1951 0.4018 0.1690 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3057(4) 0.32729(17) 0.14800(16) 0.0651(11) Uani 1 1 d . . . . .
H27A H 0.2535 0.3002 0.1237 0.078 Uiso 1 1 calc R U . . .
C28 C 0.4153(4) 0.30711(18) 0.15699(19) 0.0760(14) Uani 1 1 d . . . . .
H28A H 0.4387 0.2665 0.1383 0.091 Uiso 1 1 calc R U . . .
C29 C 0.4910(4) 0.3458(2) 0.19301(19) 0.0703(12) Uani 1 1 d . . . . .
H29A H 0.5662 0.3312 0.1993 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4584(3) 0.40614(16) 0.22034(15) 0.0483(8) Uani 1 1 d . . . . .
H30A H 0.5109 0.4320 0.2457 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2580(2) 0.46982(13) 0.31725(12) 0.0348(6) Uani 1 1 d . . . . .
C32 C 0.1517(3) 0.44161(15) 0.31777(14) 0.0444(7) Uani 1 1 d . . . . .
H32A H 0.1012 0.4442 0.2820 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1188(3) 0.40966(16) 0.37021(17) 0.0576(9) Uani 1 1 d . . . . .
H33A H 0.0465 0.3903 0.3700 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1923(4) 0.40638(17) 0.42260(16) 0.0653(11) Uani 1 1 d . . . . .
H34A H 0.1698 0.3854 0.4585 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2981(4) 0.43350(18) 0.42270(15) 0.0628(10) Uani 1 1 d . . . . .
H35A H 0.3480 0.4307 0.4587 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3324(3) 0.46508(15) 0.37042(13) 0.0464(7) Uani 1 1 d . . . . .
H36A H 0.4054 0.4832 0.3708 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2786(2) 0.70356(13) 0.23816(12) 0.0303(5) Uani 1 1 d . . . . .
C38 C 0.1733(2) 0.71640(12) 0.20245(12) 0.0311(5) Uani 1 1 d . . . . .
C39 C 0.0880(2) 0.68066(13) 0.23146(12) 0.0319(6) Uani 1 1 d . . . . .
C40 C 0.1390(2) 0.64464(13) 0.28385(12) 0.0321(6) Uani 1 1 d . . . . .
C41 C 0.2574(2) 0.66047(13) 0.28818(12) 0.0317(5) Uani 1 1 d . . . . .
C42 C 0.3861(2) 0.74070(15) 0.23039(14) 0.0430(7) Uani 1 1 d . . . . .
H42A H 0.3898 0.7824 0.2553 0.065 Uiso 1 1 calc R U . . .
H42B H 0.3891 0.7528 0.1872 0.065 Uiso 1 1 calc R U . . .
H42C H 0.4492 0.7110 0.2437 0.065 Uiso 1 1 calc R U . . .
C43 C 0.1569(3) 0.77128(14) 0.15358(14) 0.0448(7) Uani 1 1 d . . . . .
H43A H 0.1666 0.8164 0.1727 0.067 Uiso 1 1 calc R U . . .
H43B H 0.0818 0.7677 0.1328 0.067 Uiso 1 1 calc R U . . .
H43C H 0.2119 0.7652 0.1238 0.067 Uiso 1 1 calc R U . . .
C44 C -0.0363(2) 0.68702(16) 0.21573(14) 0.0411(7) Uani 1 1 d . . . . .
H44A H -0.0671 0.7191 0.2441 0.062 Uiso 1 1 calc R U . . .
H44B H -0.0713 0.6422 0.2192 0.062 Uiso 1 1 calc R U . . .
H44C H -0.0511 0.7039 0.1737 0.062 Uiso 1 1 calc R U . . .
C45 C 0.0764(3) 0.61042(15) 0.33239(13) 0.0449(7) Uani 1 1 d . . . . .
H45A H 0.0503 0.6452 0.3598 0.067 Uiso 1 1 calc R U . . .
H45B H 0.1260 0.5785 0.3560 0.067 Uiso 1 1 calc R U . . .
H45C H 0.0124 0.5854 0.3127 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3415(3) 0.64550(16) 0.34180(13) 0.0465(7) Uani 1 1 d . . . . .
H46A H 0.3520 0.6863 0.3676 0.070 Uiso 1 1 calc R U . . .
H46B H 0.4125 0.6326 0.3267 0.070 Uiso 1 1 calc R U . . .
H46C H 0.3144 0.6079 0.3659 0.070 Uiso 1 1 calc R U . . .
S2 S -0.28233(8) 0.63235(5) 0.31399(4) 0.0531(3) Uani 0.8729(19) 1 d D . P A 1
F1 F -0.2261(3) 0.58308(18) 0.42361(13) 0.1212(15) Uani 0.8729(19) 1 d D . P A
1
F2 F -0.3831(3) 0.54404(16) 0.38082(16) 0.1262(13) Uani 0.8729(19) 1 d D . P A
1
F3 F -0.3757(3) 0.64822(18) 0.41611(13) 0.1120(12) Uani 0.8729(19) 1 d D . P A
1
O1 O -0.2187(2) 0.57585(16) 0.29112(14) 0.0807(10) Uani 0.8729(19) 1 d D . P A
1
O2 O -0.2178(2) 0.69275(12) 0.33041(13) 0.0657(8) Uani 0.8729(19) 1 d D . P A 1
O3 O -0.3888(2) 0.64354(17) 0.28068(12) 0.0834(11) Uani 0.8729(19) 1 d D . P A
1
C47 C -0.3189(3) 0.60007(16) 0.3874(2) 0.0829(16) Uani 0.8729(19) 1 d D . P A 1
O1S O -0.3160(3) 0.84612(18) 0.09027(17) 0.1089(11) Uani 1 1 d . . . B 1
S2A S -0.3113(8) 0.5723(5) 0.3082(4) 0.100 Uiso 0.1271(19) 1 d D U P A 2
F2A F -0.3691(13) 0.6759(8) 0.3741(9) 0.100 Uiso 0.1271(19) 1 d D U P A 2
F1A F -0.256(2) 0.6031(9) 0.4234(4) 0.100 Uiso 0.1271(19) 1 d D U P A 2
F3A F -0.1933(13) 0.6740(9) 0.3575(8) 0.100 Uiso 0.1271(19) 1 d D U P A 2
O1A O -0.2037(11) 0.5418(9) 0.3019(8) 0.100 Uiso 0.1271(19) 1 d D U P A 2
O2A O -0.3915(14) 0.5277(7) 0.3328(7) 0.100 Uiso 0.1271(19) 1 d D U P A 2
O3A O -0.3544(17) 0.6148(8) 0.2574(5) 0.100 Uiso 0.1271(19) 1 d D U P A 2
C47A C -0.2807(10) 0.6346(6) 0.3692(5) 0.100 Uiso 0.1271(19) 1 d D U P A 2
C1S C -0.3047(4) 0.7717(3) 0.1758(2) 0.0996(16) Uani 1 1 d D . . . .
H1S1 H -0.3802 0.7863 0.1828 0.149 Uiso 1 1 calc R U . . .
H1S2 H -0.2630 0.7611 0.2151 0.149 Uiso 1 1 calc R U . . .
H1S3 H -0.3086 0.7309 0.1498 0.149 Uiso 1 1 calc R U . . .
C2S C -0.2469(4) 0.8284(3) 0.1446(2) 0.0923(15) Uani 1 1 d D . . . .
H2S1 H -0.2364 0.8685 0.1720 0.111 Uiso 1 1 calc R U . B 1
H2S2 H -0.1730 0.8128 0.1339 0.111 Uiso 1 1 calc R U . B 1
C3S C -0.2723(8) 0.8994(4) 0.0581(4) 0.187(4) Uani 1 1 d D . . . .
H3S1 H -0.1997 0.8859 0.0441 0.224 Uiso 1 1 calc R U . B 1
H3S2 H -0.2609 0.9401 0.0847 0.224 Uiso 1 1 calc R U . B 1
C4S C -0.3535(9) 0.9151(5) 0.0043(4) 0.266(7) Uani 1 1 d D . . . .
H4S1 H -0.3672 0.8738 -0.0205 0.399 Uiso 1 1 calc R U . . .
H4S2 H -0.3229 0.9509 -0.0205 0.399 Uiso 1 1 calc R U . . .
H4S3 H -0.4236 0.9310 0.0187 0.399 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C40 2.242(2) . ?
Ru1 C39 2.254(2) . ?
Ru1 C38 2.256(2) . ?
Ru1 C41 2.263(2) . ?
Ru1 C37 2.264(2) . ?
Ru1 P1 2.2989(7) . ?
Ru1 P2 2.3057(6) . ?
Ru1 P3 2.3335(7) . ?
S1 P1 2.1233(9) . ?
S1 P2 2.1249(9) . ?
P1 C1 1.832(3) . ?
P1 C7 1.839(3) . ?
P2 C19 1.825(2) . ?
P2 C13 1.838(2) . ?
P3 C25 1.825(3) . ?
P3 C31 1.828(3) . ?
P3 H1P 1.33(2) . ?
C1 C2 1.387(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.379(4) . ?
C2 H2A 0.9400 . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9400 . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9400 . ?
C5 C6 1.384(4) . ?
C5 H5A 0.9400 . ?
C6 H6A 0.9400 . ?
C7 C12 1.387(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.383(4) . ?
C8 H8A 0.9400 . ?
C9 C10 1.375(5) . ?
C9 H9A 0.9400 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9400 . ?
C11 C12 1.386(4) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C13 C14 1.385(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9400 . ?
C15 C16 1.371(4) . ?
C15 H15A 0.9400 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9400 . ?
C17 C18 1.386(4) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C20 1.386(4) . ?
C19 C24 1.387(4) . ?
C20 C21 1.392(4) . ?
C20 H20A 0.9400 . ?
C21 C22 1.371(4) . ?
C21 H21A 0.9400 . ?
C22 C23 1.372(4) . ?
C22 H22A 0.9400 . ?
C23 C24 1.391(4) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 C26 1.375(4) . ?
C25 C30 1.396(4) . ?
C26 C27 1.398(4) . ?
C26 H26A 0.9400 . ?
C27 C28 1.363(6) . ?
C27 H27A 0.9400 . ?
C28 C29 1.364(6) . ?
C28 H28A 0.9400 . ?
C29 C30 1.383(5) . ?
C29 H29A 0.9400 . ?
C30 H30A 0.9400 . ?
C31 C32 1.383(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.384(4) . ?
C32 H32A 0.9400 . ?
C33 C34 1.374(5) . ?
C33 H33A 0.9400 . ?
C34 C35 1.368(5) . ?
C34 H34A 0.9400 . ?
C35 C36 1.384(4) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 C41 1.411(4) . ?
C37 C38 1.438(4) . ?
C37 C42 1.495(4) . ?
C38 C39 1.425(4) . ?
C38 C43 1.502(4) . ?
C39 C40 1.423(4) . ?
C39 C44 1.498(4) . ?
C40 C41 1.441(4) . ?
C40 C45 1.501(4) . ?
C41 C46 1.495(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
S2 O3 1.420(2) . ?
S2 O2 1.428(2) . ?
S2 O1 1.446(2) . ?
S2 C47 1.802(5) . ?
F1 C47 1.340(3) . ?
F2 C47 1.329(3) . ?
F3 C47 1.340(3) . ?
O1S C3S 1.374(7) . ?
O1S C2S 1.418(5) . ?
S2A O2A 1.428(4) . ?
S2A O1A 1.431(4) . ?
S2A O3A 1.433(4) . ?
S2A C47A 1.805(6) . ?
F2A C47A 1.337(4) . ?
F1A C47A 1.333(4) . ?
F3A C47A 1.337(4) . ?
C1S C2S 1.492(6) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1S H1S3 0.9700 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C3S C4S 1.480(7) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C4S H4S3 0.9700 . ?

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
C40 Ru1 C39 36.90(9) . . ?
C40 Ru1 C38 61.92(9) . . ?
C39 Ru1 C38 36.84(9) . . ?
C40 Ru1 C41 37.32(9) . . ?
C39 Ru1 C41 61.33(9) . . ?
C38 Ru1 C41 61.29(9) . . ?
C40 Ru1 C37 61.88(9) . . ?
C39 Ru1 C37 61.52(9) . . ?
C38 Ru1 C37 37.09(9) . . ?
C41 Ru1 C37 36.32(9) . . ?
C40 Ru1 P1 115.39(7) . . ?
C39 Ru1 P1 95.47(7) . . ?
C38 Ru1 P1 109.64(7) . . ?
C41 Ru1 P1 152.67(7) . . ?
C37 Ru1 P1 146.06(7) . . ?
C40 Ru1 P2 165.66(7) . . ?
C39 Ru1 P2 136.57(7) . . ?
C38 Ru1 P2 105.96(7) . . ?
C41 Ru1 P2 131.55(7) . . ?
C37 Ru1 P2 103.90(6) . . ?
P1 Ru1 P2 74.90(2) . . ?
C40 Ru1 P3 97.46(7) . . ?
C39 Ru1 P3 133.66(7) . . ?
C38 Ru1 P3 147.22(7) . . ?
C41 Ru1 P3 86.69(7) . . ?
C37 Ru1 P3 111.79(7) . . ?
P1 Ru1 P3 102.14(2) . . ?
P2 Ru1 P3 89.60(2) . . ?
P1 S1 P2 82.46(3) . . ?
C1 P1 C7 101.57(12) . . ?
C1 P1 S1 105.12(9) . . ?
C7 P1 S1 101.73(8) . . ?
C1 P1 Ru1 125.06(9) . . ?
C7 P1 Ru1 119.41(8) . . ?
S1 P1 Ru1 100.76(3) . . ?
C19 P2 C13 98.68(11) . . ?
C19 P2 S1 103.60(9) . . ?
C13 P2 S1 104.02(9) . . ?
C19 P2 Ru1 123.16(8) . . ?
C13 P2 Ru1 123.94(8) . . ?
S1 P2 Ru1 100.49(3) . . ?
C25 P3 C31 98.32(12) . . ?
C25 P3 Ru1 127.86(9) . . ?
C31 P3 Ru1 121.02(9) . . ?
C25 P3 H1P 96.1(10) . . ?
C31 P3 H1P 97.3(10) . . ?
Ru1 P3 H1P 109.8(10) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 P1 123.6(2) . . ?
C6 C1 P1 116.9(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 P1 118.8(2) . . ?
C8 C7 P1 122.6(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 P2 123.6(2) . . ?
C18 C13 P2 118.1(2) . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
C20 C19 C24 119.7(2) . . ?
C20 C19 P2 121.5(2) . . ?
C24 C19 P2 118.78(19) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C30 119.0(3) . . ?
C26 C25 P3 121.1(2) . . ?
C30 C25 P3 119.8(2) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.8 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C29 C30 C25 119.7(4) . . ?
C29 C30 H30A 120.2 . . ?
C25 C30 H30A 120.2 . . ?
C32 C31 C36 118.9(3) . . ?
C32 C31 P3 120.6(2) . . ?
C36 C31 P3 120.4(2) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36A 120.2 . . ?
C31 C36 H36A 120.2 . . ?
C41 C37 C38 107.9(2) . . ?
C41 C37 C42 126.0(2) . . ?
C38 C37 C42 125.0(2) . . ?
C41 C37 Ru1 71.81(14) . . ?
C38 C37 Ru1 71.17(13) . . ?
C42 C37 Ru1 131.62(18) . . ?
C39 C38 C37 107.6(2) . . ?
C39 C38 C43 127.2(2) . . ?
C37 C38 C43 123.7(2) . . ?
C39 C38 Ru1 71.49(14) . . ?
C37 C38 Ru1 71.74(14) . . ?
C43 C38 Ru1 133.32(18) . . ?
C40 C39 C38 108.7(2) . . ?
C40 C39 C44 124.4(2) . . ?
C38 C39 C44 126.4(2) . . ?
C40 C39 Ru1 71.10(14) . . ?
C38 C39 Ru1 71.67(14) . . ?
C44 C39 Ru1 129.53(18) . . ?
C39 C40 C41 107.1(2) . . ?
C39 C40 C45 125.0(2) . . ?
C41 C40 C45 126.6(2) . . ?
C39 C40 Ru1 72.00(14) . . ?
C41 C40 Ru1 72.13(14) . . ?
C45 C40 Ru1 131.30(18) . . ?
C37 C41 C40 108.6(2) . . ?
C37 C41 C46 124.0(2) . . ?
C40 C41 C46 126.5(2) . . ?
C37 C41 Ru1 71.87(14) . . ?
C40 C41 Ru1 70.56(14) . . ?
C46 C41 Ru1 131.84(18) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 S2 O2 116.08(18) . . ?
O3 S2 O1 114.49(16) . . ?
O2 S2 O1 114.63(16) . . ?
O3 S2 C47 103.04(15) . . ?
O2 S2 C47 103.43(14) . . ?
O1 S2 C47 102.63(16) . . ?
F2 C47 F1 107.5(3) . . ?
F2 C47 F3 107.8(3) . . ?
F1 C47 F3 108.9(3) . . ?
F2 C47 S2 111.9(3) . . ?
F1 C47 S2 110.5(3) . . ?
F3 C47 S2 110.1(3) . . ?
C3S O1S C2S 112.7(5) . . ?
O2A S2A O1A 115.2(3) . . ?
O2A S2A O3A 115.3(3) . . ?
O1A S2A O3A 115.2(3) . . ?
O2A S2A C47A 103.1(3) . . ?
O1A S2A C47A 102.9(3) . . ?
O3A S2A C47A 102.4(3) . . ?
F1A C47A F2A 108.5(4) . . ?
F1A C47A F3A 108.4(4) . . ?
F2A C47A F3A 108.0(4) . . ?
F1A C47A S2A 110.8(4) . . ?
F2A C47A S2A 110.5(4) . . ?
F3A C47A S2A 110.5(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 107.4(4) . . ?
O1S C2S H2S1 110.2 . . ?
C1S C2S H2S1 110.2 . . ?
O1S C2S H2S2 110.2 . . ?
C1S C2S H2S2 110.2 . . ?
H2S1 C2S H2S2 108.5 . . ?
O1S C3S C4S 107.7(6) . . ?
O1S C3S H3S1 110.2 . . ?
C4S C3S H3S1 110.2 . . ?
O1S C3S H3S2 110.2 . . ?
C4S C3S H3S2 110.2 . . ?
H3S1 C3S H3S2 108.5 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

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
C7 P1 C1 C2 94.3(2) . . . . ?
S1 P1 C1 C2 -11.4(3) . . . . ?
Ru1 P1 C1 C2 -126.6(2) . . . . ?
C7 P1 C1 C6 -85.9(2) . . . . ?
S1 P1 C1 C6 168.45(19) . . . . ?
Ru1 P1 C1 C6 53.2(2) . . . . ?
C6 C1 C2 C3 -3.9(4) . . . . ?
P1 C1 C2 C3 176.0(2) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
P1 C1 C6 C5 -177.4(2) . . . . ?
C1 P1 C7 C12 -169.0(2) . . . . ?
S1 P1 C7 C12 -60.7(2) . . . . ?
Ru1 P1 C7 C12 48.9(2) . . . . ?
C1 P1 C7 C8 13.4(2) . . . . ?
S1 P1 C7 C8 121.8(2) . . . . ?
Ru1 P1 C7 C8 -128.6(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
P1 C7 C8 C9 176.8(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
P1 C7 C12 C11 -177.4(2) . . . . ?
C19 P2 C13 C14 119.5(2) . . . . ?
S1 P2 C13 C14 13.0(2) . . . . ?
Ru1 P2 C13 C14 -100.2(2) . . . . ?
C19 P2 C13 C18 -57.4(2) . . . . ?
S1 P2 C13 C18 -163.86(18) . . . . ?
Ru1 P2 C13 C18 82.9(2) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
P2 C13 C14 C15 -177.0(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
P2 C13 C18 C17 177.3(2) . . . . ?
C13 P2 C19 C20 -91.1(2) . . . . ?
S1 P2 C19 C20 15.7(2) . . . . ?
Ru1 P2 C19 C20 128.12(18) . . . . ?
C13 P2 C19 C24 86.9(2) . . . . ?
S1 P2 C19 C24 -166.29(19) . . . . ?
Ru1 P2 C19 C24 -53.8(2) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
P2 C19 C20 C21 177.7(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
P2 C19 C24 C23 -177.1(2) . . . . ?
C22 C23 C24 C19 -0.9(4) . . . . ?
C31 P3 C25 C26 85.4(2) . . . . ?
Ru1 P3 C25 C26 -55.3(3) . . . . ?
C31 P3 C25 C30 -91.4(2) . . . . ?
Ru1 P3 C25 C30 127.94(19) . . . . ?
C30 C25 C26 C27 -2.4(4) . . . . ?
P3 C25 C26 C27 -179.2(2) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C25 -1.1(5) . . . . ?
C26 C25 C30 C29 2.7(4) . . . . ?
P3 C25 C30 C29 179.5(2) . . . . ?
C25 P3 C31 C32 -83.0(2) . . . . ?
Ru1 P3 C31 C32 61.2(3) . . . . ?
C25 P3 C31 C36 93.0(2) . . . . ?
Ru1 P3 C31 C36 -122.7(2) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
P3 C31 C32 C33 176.7(2) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C31 0.6(5) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
P3 C31 C36 C35 -177.2(2) . . . . ?
C41 C37 C38 C39 0.1(3) . . . . ?
C42 C37 C38 C39 -168.9(2) . . . . ?
Ru1 C37 C38 C39 62.89(16) . . . . ?
C41 C37 C38 C43 166.8(2) . . . . ?
C42 C37 C38 C43 -2.2(4) . . . . ?
Ru1 C37 C38 C43 -130.4(2) . . . . ?
C41 C37 C38 Ru1 -62.80(17) . . . . ?
C42 C37 C38 Ru1 128.2(2) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C43 C38 C39 C40 -167.3(2) . . . . ?
Ru1 C38 C39 C40 61.82(17) . . . . ?
C37 C38 C39 C44 170.9(2) . . . . ?
C43 C38 C39 C44 4.8(4) . . . . ?
Ru1 C38 C39 C44 -126.1(2) . . . . ?
C37 C38 C39 Ru1 -63.06(16) . . . . ?
C43 C38 C39 Ru1 130.9(3) . . . . ?
C38 C39 C40 C41 1.9(3) . . . . ?
C44 C39 C40 C41 -170.4(2) . . . . ?
Ru1 C39 C40 C41 64.06(16) . . . . ?
C38 C39 C40 C45 169.5(2) . . . . ?
C44 C39 C40 C45 -2.8(4) . . . . ?
Ru1 C39 C40 C45 -128.3(3) . . . . ?
C38 C39 C40 Ru1 -62.18(17) . . . . ?
C44 C39 C40 Ru1 125.5(2) . . . . ?
C38 C37 C41 C40 1.1(3) . . . . ?
C42 C37 C41 C40 170.0(2) . . . . ?
Ru1 C37 C41 C40 -61.31(17) . . . . ?
C38 C37 C41 C46 -168.9(2) . . . . ?
C42 C37 C41 C46 0.0(4) . . . . ?
Ru1 C37 C41 C46 128.7(2) . . . . ?
C38 C37 C41 Ru1 62.39(16) . . . . ?
C42 C37 C41 Ru1 -128.7(3) . . . . ?
C39 C40 C41 C37 -1.8(3) . . . . ?
C45 C40 C41 C37 -169.2(2) . . . . ?
Ru1 C40 C41 C37 62.14(17) . . . . ?
C39 C40 C41 C46 167.8(2) . . . . ?
C45 C40 C41 C46 0.4(4) . . . . ?
Ru1 C40 C41 C46 -128.2(3) . . . . ?
C39 C40 C41 Ru1 -63.98(17) . . . . ?
C45 C40 C41 Ru1 128.6(3) . . . . ?
O3 S2 C47 F2 56.8(3) . . . . ?
O2 S2 C47 F2 178.1(2) . . . . ?
O1 S2 C47 F2 -62.4(3) . . . . ?
O3 S2 C47 F1 176.5(2) . . . . ?
O2 S2 C47 F1 -62.2(3) . . . . ?
O1 S2 C47 F1 57.3(3) . . . . ?
O3 S2 C47 F3 -63.1(2) . . . . ?
O2 S2 C47 F3 58.2(2) . . . . ?
O1 S2 C47 F3 177.7(2) . . . . ?
O2A S2A C47A F1A 50.1(11) . . . . ?
O1A S2A C47A F1A -70.0(11) . . . . ?
O3A S2A C47A F1A 170.2(11) . . . . ?
O2A S2A C47A F2A -70.2(11) . . . . ?
O1A S2A C47A F2A 169.7(11) . . . . ?
O3A S2A C47A F2A 49.9(11) . . . . ?
O2A S2A C47A F3A 170.2(11) . . . . ?
O1A S2A C47A F3A 50.2(11) . . . . ?
O3A S2A C47A F3A -69.7(11) . . . . ?
C3S O1S C2S C1S 178.5(6) . . . . ?
C2S O1S C3S C4S -177.6(7) . . . . ?

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
P3 H1P O2A 1.33(2) 2.67(3) 3.960(17) 162.7(16) 1_655
C2 H2A S1 0.94 2.78 3.291(3) 115.5 .
C6 H6A O1A 0.94 2.66 3.323(12) 128.3 .
C14 H14A S1 0.94 2.74 3.267(3) 116.0 .
C20 H20A S1 0.94 2.66 3.204(3) 117.8 .
C24 H24A O3 0.94 2.52 3.308(4) 142.0 1_655
C24 H24A O3A 0.94 2.17 2.792(13) 122.5 1_655

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 976596'
#######################################################################
#
#                 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_S1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H48 P3 Ru, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C51 H58 F3 O4 P3 Ru S'
_chemical_formula_weight         1018.01

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   12.0971(12)
_cell_length_b                   19.4201(19)
_cell_length_c                   20.657(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.114(3)
_cell_angle_gamma                90
_cell_volume                     4840.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129010
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.894
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11171
_reflns_number_gt                9688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0340P)²+5.5087P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11171
_refine_ls_number_parameters     581
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.57347(2) 0.70504(2) 0.65767(2) 0.01601(5) Uani 1 1 d . . . . .
P1 P 0.58158(4) 0.61189(2) 0.58926(2) 0.01629(9) Uani 1 1 d . . . . .
H1P H 0.5229(18) 0.5592(11) 0.6048(10) 0.020 Uiso 1 1 d . U . . .
P2 P 0.64361(4) 0.65032(2) 0.75052(2) 0.01864(10) Uani 1 1 d . . . . .
H2P H 0.631(2) 0.6901(12) 0.8004(12) 0.028 Uiso 1 1 d . U . . .
P3 P 0.39018(4) 0.68128(3) 0.67129(2) 0.01902(10) Uani 1 1 d . . . . .
H3P H 0.3204(19) 0.7217(12) 0.6165(11) 0.023 Uiso 1 1 d . U . . .
C1 C 0.71030(15) 0.56535(9) 0.57889(9) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.71224(16) 0.49410(10) 0.58378(10) 0.0230(4) Uani 1 1 d . . . . .
H2A H 0.6458 0.4699 0.5905 0.028 Uiso 1 1 calc R U . . .
C3 C 0.81029(17) 0.45774(11) 0.57899(11) 0.0279(4) Uani 1 1 d . . . . .
H3A H 0.8110 0.4090 0.5831 0.033 Uiso 1 1 calc R U . . .
C4 C 0.90670(17) 0.49272(11) 0.56825(10) 0.0275(4) Uani 1 1 d . . . . .
H4A H 0.9741 0.4680 0.5657 0.033 Uiso 1 1 calc R U . . .
C5 C 0.90546(16) 0.56350(11) 0.56127(10) 0.0265(4) Uani 1 1 d . . . . .
H5A H 0.9715 0.5873 0.5528 0.032 Uiso 1 1 calc R U . . .
C6 C 0.80773(16) 0.59968(10) 0.56662(10) 0.0224(4) Uani 1 1 d . . . . .
H6A H 0.8072 0.6483 0.5619 0.027 Uiso 1 1 calc R U . . .
C7 C 0.52740(15) 0.62393(9) 0.50461(9) 0.0184(4) Uani 1 1 d . . . . .
C8 C 0.43449(16) 0.66507(10) 0.49124(10) 0.0218(4) Uani 1 1 d . . . . .
H8A H 0.3985 0.6852 0.5260 0.026 Uiso 1 1 calc R U . . .
C9 C 0.39361(16) 0.67715(10) 0.42780(10) 0.0238(4) Uani 1 1 d . . . . .
H9A H 0.3300 0.7053 0.4193 0.029 Uiso 1 1 calc R U . . .
C10 C 0.44569(16) 0.64811(11) 0.37694(10) 0.0244(4) Uani 1 1 d . . . . .
H10A H 0.4193 0.6575 0.3334 0.029 Uiso 1 1 calc R U . . .
C11 C 0.53660(16) 0.60517(11) 0.38958(10) 0.0246(4) Uani 1 1 d . . . . .
H11A H 0.5709 0.5841 0.3547 0.030 Uiso 1 1 calc R U . . .
C12 C 0.57720(16) 0.59312(10) 0.45292(9) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.6393 0.5637 0.4613 0.026 Uiso 1 1 calc R U . . .
C13 C 0.58896(16) 0.57216(10) 0.78493(9) 0.0217(4) Uani 1 1 d . . . . .
C14 C 0.55633(19) 0.57364(11) 0.84836(10) 0.0293(4) Uani 1 1 d . . . . .
H14A H 0.5608 0.6154 0.8724 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5174(2) 0.51442(13) 0.87638(12) 0.0387(6) Uani 1 1 d . . . . .
H15A H 0.4950 0.5157 0.9195 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5113(2) 0.45366(13) 0.84204(12) 0.0395(6) Uani 1 1 d . . . . .
H16A H 0.4841 0.4132 0.8613 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5447(2) 0.45154(12) 0.77946(11) 0.0353(5) Uani 1 1 d . . . . .
H17A H 0.5411 0.4094 0.7560 0.042 Uiso 1 1 calc R U . . .
C18 C 0.58312(19) 0.51035(11) 0.75082(10) 0.0276(4) Uani 1 1 d . . . . .
H18A H 0.6056 0.5086 0.7077 0.033 Uiso 1 1 calc R U . . .
C19 C 0.79224(16) 0.63566(11) 0.76703(10) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.85212(18) 0.59439(14) 0.72709(11) 0.0339(5) Uani 1 1 d . . . . .
H20A H 0.8153 0.5723 0.6906 0.041 Uiso 1 1 calc R U . . .
C21 C 0.9654(2) 0.58527(16) 0.74008(12) 0.0455(7) Uani 1 1 d . . . . .
H21A H 1.0060 0.5574 0.7123 0.055 Uiso 1 1 calc R U . . .
C22 C 1.0188(2) 0.61665(17) 0.79317(14) 0.0485(7) Uani 1 1 d . . . . .
H22A H 1.0965 0.6111 0.8016 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9599(2) 0.65609(15) 0.83415(14) 0.0468(6) Uani 1 1 d . . . . .
H23A H 0.9970 0.6771 0.8712 0.056 Uiso 1 1 calc R U . . .
C24 C 0.84698(19) 0.66522(12) 0.82159(12) 0.0335(5) Uani 1 1 d . . . . .
H24A H 0.8066 0.6919 0.8504 0.040 Uiso 1 1 calc R U . . .
C25 C 0.32505(16) 0.71835(10) 0.74010(10) 0.0226(4) Uani 1 1 d . . . . .
C26 C 0.21584(18) 0.74106(13) 0.73109(12) 0.0341(5) Uani 1 1 d . . . . .
H26A H 0.1765 0.7369 0.6898 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1648(2) 0.76978(15) 0.78271(13) 0.0440(6) Uani 1 1 d . . . . .
H27A H 0.0906 0.7858 0.7765 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2208(2) 0.77523(13) 0.84294(12) 0.0391(6) Uani 1 1 d . . . . .
H28A H 0.1847 0.7943 0.8781 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3283(2) 0.75323(13) 0.85228(11) 0.0361(5) Uani 1 1 d . . . . .
H29A H 0.3670 0.7571 0.8938 0.043 Uiso 1 1 calc R U . . .
C30 C 0.38046(19) 0.72508(12) 0.80037(11) 0.0313(5) Uani 1 1 d . . . . .
H30A H 0.4553 0.7103 0.8067 0.038 Uiso 1 1 calc R U . . .
C31 C 0.32309(15) 0.59665(10) 0.66737(9) 0.0207(4) Uani 1 1 d . . . . .
C32 C 0.31737(17) 0.55626(11) 0.72278(10) 0.0275(4) Uani 1 1 d . . . . .
H32A H 0.3527 0.5714 0.7628 0.033 Uiso 1 1 calc R U . . .
C33 C 0.26071(18) 0.49426(12) 0.71998(12) 0.0327(5) Uani 1 1 d . . . . .
H33A H 0.2575 0.4671 0.7580 0.039 Uiso 1 1 calc R U . . .
C34 C 0.20883(17) 0.47180(11) 0.66218(12) 0.0314(5) Uani 1 1 d . . . . .
H34A H 0.1698 0.4293 0.6604 0.038 Uiso 1 1 calc R U . . .
C35 C 0.21394(17) 0.51128(12) 0.60694(11) 0.0302(5) Uani 1 1 d . . . . .
H35A H 0.1784 0.4958 0.5671 0.036 Uiso 1 1 calc R U . . .
C36 C 0.27063(16) 0.57341(11) 0.60924(10) 0.0258(4) Uani 1 1 d . . . . .
H36A H 0.2737 0.6003 0.5710 0.031 Uiso 1 1 calc R U . . .
C37 C 0.71485(17) 0.77916(10) 0.64995(11) 0.0260(4) Uani 1 1 d . . . . .
C38 C 0.64507(18) 0.80411(10) 0.69864(10) 0.0257(4) Uani 1 1 d . . . . .
C39 C 0.53917(18) 0.81857(10) 0.66801(11) 0.0257(4) Uani 1 1 d . . . . .
C40 C 0.54175(18) 0.80287(10) 0.60031(11) 0.0267(4) Uani 1 1 d . . . . .
C41 C 0.65093(19) 0.78023(10) 0.58951(11) 0.0274(4) Uani 1 1 d . . . . .
C42 C 0.83800(19) 0.76988(12) 0.65942(14) 0.0400(6) Uani 1 1 d . . . . .
H42A H 0.8745 0.8147 0.6565 0.060 Uiso 1 1 calc R U . . .
H42B H 0.8629 0.7393 0.6257 0.060 Uiso 1 1 calc R U . . .
H42C H 0.8571 0.7496 0.7022 0.060 Uiso 1 1 calc R U . . .
C43 C 0.6825(2) 0.82299(13) 0.76694(12) 0.0399(6) Uani 1 1 d . . . . .
H43A H 0.7052 0.8714 0.7686 0.060 Uiso 1 1 calc R U . . .
H43B H 0.7453 0.7939 0.7820 0.060 Uiso 1 1 calc R U . . .
H43C H 0.6214 0.8160 0.7950 0.060 Uiso 1 1 calc R U . . .
C44 C 0.4484(2) 0.85748(12) 0.69761(14) 0.0402(6) Uani 1 1 d . . . . .
H44A H 0.4601 0.9070 0.6922 0.060 Uiso 1 1 calc R U . . .
H44B H 0.4491 0.8465 0.7439 0.060 Uiso 1 1 calc R U . . .
H44C H 0.3767 0.8444 0.6760 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4541(2) 0.82403(13) 0.54926(13) 0.0437(6) Uani 1 1 d . . . . .
H45A H 0.4552 0.8742 0.5442 0.066 Uiso 1 1 calc R U . . .
H45B H 0.3813 0.8096 0.5623 0.066 Uiso 1 1 calc R U . . .
H45C H 0.4684 0.8021 0.5079 0.066 Uiso 1 1 calc R U . . .
C46 C 0.6939(2) 0.77192(12) 0.52363(12) 0.0410(6) Uani 1 1 d . . . . .
H46A H 0.6984 0.8171 0.5029 0.061 Uiso 1 1 calc R U . . .
H46B H 0.6435 0.7422 0.4969 0.061 Uiso 1 1 calc R U . . .
H46C H 0.7677 0.7509 0.5280 0.061 Uiso 1 1 calc R U . . .
S1 S 0.59116(5) 0.76382(3) 0.98183(3) 0.03345(13) Uani 1 1 d . . . . .
F1 F 0.4983(2) 0.64526(12) 0.99952(12) 0.0966(8) Uani 1 1 d . . . . .
F2 F 0.5812(3) 0.68903(12) 1.08460(10) 0.1043(10) Uani 1 1 d . . . . .
F3 F 0.6707(3) 0.64344(12) 1.01028(14) 0.1106(10) Uani 1 1 d . . . . .
O1 O 0.4863(2) 0.79361(14) 0.99381(13) 0.0792(8) Uani 1 1 d . . . . .
O2 O 0.68491(19) 0.79480(12) 1.01570(10) 0.0614(6) Uani 1 1 d . . . . .
O3 O 0.60499(19) 0.74627(11) 0.91536(9) 0.0553(5) Uani 1 1 d . . . . .
C47 C 0.5844(3) 0.68198(15) 1.02041(14) 0.0513(7) Uani 1 1 d . . . . .
O1S O 0.1958(4) 0.54494(18) 1.01346(17) 0.0469(13) Uiso 0.573(9) 1 d D . P A 1
C1S C 0.2443(4) 0.5702(3) 0.9123(2) 0.0971(16) Uani 1 1 d D . . A 1
H1S1 H 0.1932 0.6093 0.9064 0.146 Uiso 0.573(9) 1 calc R U P A 1
H1S2 H 0.2639 0.5537 0.8697 0.146 Uiso 0.573(9) 1 calc R U P A 1
H1S3 H 0.3115 0.5849 0.9378 0.146 Uiso 0.573(9) 1 calc R U P A 1
C2S C 0.1939(8) 0.5178(4) 0.9444(4) 0.087(3) Uiso 0.573(9) 1 d D . P A 1
H2S1 H 0.2361 0.4743 0.9424 0.105 Uiso 0.573(9) 1 calc R U P A 1
H2S2 H 0.1170 0.5101 0.9260 0.105 Uiso 0.573(9) 1 calc R U P A 1
C3S C 0.1661(4) 0.4920(2) 1.0566(2) 0.0870(13) Uani 1 1 d D . . A 1
H3S1 H 0.2212 0.4542 1.0574 0.104 Uiso 0.573(9) 1 calc R U P A 1
H3S2 H 0.0925 0.4728 1.0422 0.104 Uiso 0.573(9) 1 calc R U P A 1
C4S C 0.1631(3) 0.52205(15) 1.12018(15) 0.0568(8) Uani 1 1 d . . . A 1
H4S1 H 0.2388 0.5321 1.1377 0.085 Uiso 0.573(9) 1 calc R U P A 1
H4S2 H 0.1284 0.4897 1.1490 0.085 Uiso 0.573(9) 1 calc R U P A 1
H4S3 H 0.1200 0.5648 1.1171 0.085 Uiso 0.573(9) 1 calc R U P A 1
O1SA O 0.1398(8) 0.5341(5) 1.0031(4) 0.106(3) Uiso 0.427(9) 1 d D . P A 2
H1S4 H 0.1820 0.6025 0.9122 0.146 Uiso 0.427(9) 1 calc R U P A 2
H1S5 H 0.2400 0.5443 0.8714 0.146 Uiso 0.427(9) 1 calc R U P A 2
H1S6 H 0.3142 0.5959 0.9167 0.146 Uiso 0.427(9) 1 calc R U P A 2
C2SA C 0.2396(9) 0.5243(6) 0.9646(5) 0.091(4) Uiso 0.427(9) 1 d D . P A 2
H2S3 H 0.3073 0.5301 0.9939 0.109 Uiso 0.427(9) 1 calc R U P A 2
H2S4 H 0.2393 0.4766 0.9477 0.109 Uiso 0.427(9) 1 calc R U P A 2
H3S3 H 0.2415 0.4734 1.0526 0.104 Uiso 0.427(9) 1 calc R U P A 2
H3S4 H 0.1144 0.4523 1.0541 0.104 Uiso 0.427(9) 1 calc R U P A 2
H4S4 H 0.2389 0.5312 1.1380 0.085 Uiso 0.427(9) 1 calc R U P A 2
H4S5 H 0.1271 0.4901 1.1487 0.085 Uiso 0.427(9) 1 calc R U P A 2
H4S6 H 0.1213 0.5653 1.1170 0.085 Uiso 0.427(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C37 2.250(2) . ?
Ru1 C38 2.250(2) . ?
Ru1 C39 2.256(2) . ?
Ru1 C40 2.257(2) . ?
Ru1 C41 2.276(2) . ?
Ru1 P2 2.3010(5) . ?
Ru1 P3 2.3016(5) . ?
Ru1 P1 2.3021(5) . ?
P1 C1 1.8263(18) . ?
P1 C7 1.8378(19) . ?
P1 H1P 1.30(2) . ?
P2 C13 1.820(2) . ?
P2 C19 1.828(2) . ?
P2 H2P 1.30(2) . ?
P3 C25 1.822(2) . ?
P3 C31 1.832(2) . ?
P3 H3P 1.57(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.390(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.391(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.385(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.390(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.377(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.387(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.392(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.385(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C41 1.421(3) . ?
C37 C38 1.442(3) . ?
C37 C42 1.499(3) . ?
C38 C39 1.416(3) . ?
C38 C43 1.496(3) . ?
C39 C40 1.434(3) . ?
C39 C44 1.499(3) . ?
C40 C41 1.425(3) . ?
C40 C45 1.498(3) . ?
C41 C46 1.500(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S1 O2 1.423(2) . ?
S1 O1 1.432(2) . ?
S1 O3 1.4360(19) . ?
S1 C47 1.782(3) . ?
F1 C47 1.310(4) . ?
F2 C47 1.336(3) . ?
F3 C47 1.313(4) . ?
O1S C3S 1.424(5) . ?
O1S C2S 1.520(7) . ?
C1S C2S 1.381(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.440(5) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O1SA C2SA 1.505(9) . ?
C2SA H2S3 0.9900 . ?
C2SA H2S4 0.9900 . ?

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
C37 Ru1 C38 37.40(8) . . ?
C37 Ru1 C39 61.80(7) . . ?
C38 Ru1 C39 36.62(8) . . ?
C37 Ru1 C40 61.69(8) . . ?
C38 Ru1 C40 61.59(8) . . ?
C39 Ru1 C40 37.04(8) . . ?
C37 Ru1 C41 36.58(8) . . ?
C38 Ru1 C41 61.30(8) . . ?
C39 Ru1 C41 61.21(7) . . ?
C40 Ru1 C41 36.63(8) . . ?
C37 Ru1 P2 96.77(6) . . ?
C38 Ru1 P2 88.42(6) . . ?
C39 Ru1 P2 115.58(6) . . ?
C40 Ru1 P2 149.87(6) . . ?
C41 Ru1 P2 131.93(6) . . ?
C37 Ru1 P3 151.74(5) . . ?
C38 Ru1 P3 118.28(6) . . ?
C39 Ru1 P3 89.95(6) . . ?
C40 Ru1 P3 95.96(6) . . ?
C41 Ru1 P3 130.32(6) . . ?
P2 Ru1 P3 96.110(19) . . ?
C37 Ru1 P1 113.14(6) . . ?
C38 Ru1 P1 150.53(6) . . ?
C39 Ru1 P1 147.37(6) . . ?
C40 Ru1 P1 110.62(6) . . ?
C41 Ru1 P1 94.98(5) . . ?
P2 Ru1 P1 96.857(19) . . ?
P3 Ru1 P1 90.079(18) . . ?
C1 P1 C7 101.55(8) . . ?
C1 P1 Ru1 122.36(6) . . ?
C7 P1 Ru1 117.14(6) . . ?
C1 P1 H1P 97.1(9) . . ?
C7 P1 H1P 99.9(10) . . ?
Ru1 P1 H1P 114.8(10) . . ?
C13 P2 C19 100.20(9) . . ?
C13 P2 Ru1 126.02(7) . . ?
C19 P2 Ru1 121.76(7) . . ?
C13 P2 H2P 96.8(11) . . ?
C19 P2 H2P 96.6(11) . . ?
Ru1 P2 H2P 109.1(11) . . ?
C25 P3 C31 100.01(9) . . ?
C25 P3 Ru1 119.37(7) . . ?
C31 P3 Ru1 127.01(6) . . ?
C25 P3 H3P 97.2(8) . . ?
C31 P3 H3P 101.7(8) . . ?
Ru1 P3 H3P 106.5(8) . . ?
C2 C1 C6 118.71(17) . . ?
C2 C1 P1 119.68(14) . . ?
C6 C1 P1 121.61(14) . . ?
C1 C2 C3 120.76(18) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 119.76(19) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 120.19(19) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 119.91(19) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.62(18) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C8 C7 C12 118.75(18) . . ?
C8 C7 P1 119.34(14) . . ?
C12 C7 P1 121.91(14) . . ?
C9 C8 C7 120.87(18) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C10 C9 C8 119.84(19) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 119.95(19) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.09(18) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.44(18) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 119.07(19) . . ?
C18 C13 P2 121.90(15) . . ?
C14 C13 P2 118.98(16) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 P2 119.47(16) . . ?
C20 C19 P2 121.76(16) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.4(2) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C30 C25 C26 119.11(19) . . ?
C30 C25 P3 122.21(15) . . ?
C26 C25 P3 118.68(16) . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 119.4(2) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C25 C30 C29 121.0(2) . . ?
C25 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C36 C31 C32 118.66(19) . . ?
C36 C31 P3 120.11(15) . . ?
C32 C31 P3 121.11(16) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C41 C37 C38 107.39(19) . . ?
C41 C37 C42 126.1(2) . . ?
C38 C37 C42 125.1(2) . . ?
C41 C37 Ru1 72.73(12) . . ?
C38 C37 Ru1 71.31(11) . . ?
C42 C37 Ru1 131.85(15) . . ?
C39 C38 C37 108.13(19) . . ?
C39 C38 C43 125.1(2) . . ?
C37 C38 C43 126.0(2) . . ?
C39 C38 Ru1 71.94(11) . . ?
C37 C38 Ru1 71.29(11) . . ?
C43 C38 Ru1 130.28(15) . . ?
C38 C39 C40 108.14(18) . . ?
C38 C39 C44 125.7(2) . . ?
C40 C39 C44 125.0(2) . . ?
C38 C39 Ru1 71.44(11) . . ?
C40 C39 Ru1 71.51(11) . . ?
C44 C39 Ru1 132.55(15) . . ?
C41 C40 C39 107.67(19) . . ?
C41 C40 C45 126.3(2) . . ?
C39 C40 C45 124.4(2) . . ?
C41 C40 Ru1 72.42(11) . . ?
C39 C40 Ru1 71.44(11) . . ?
C45 C40 Ru1 133.27(16) . . ?
C37 C41 C40 108.61(19) . . ?
C37 C41 C46 126.4(2) . . ?
C40 C41 C46 124.1(2) . . ?
C37 C41 Ru1 70.69(11) . . ?
C40 C41 Ru1 70.96(11) . . ?
C46 C41 Ru1 132.60(15) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 S1 O1 115.40(15) . . ?
O2 S1 O3 115.29(13) . . ?
O1 S1 O3 115.26(15) . . ?
O2 S1 C47 102.56(14) . . ?
O1 S1 C47 102.34(17) . . ?
O3 S1 C47 103.17(13) . . ?
F1 C47 F3 105.1(3) . . ?
F1 C47 F2 107.6(3) . . ?
F3 C47 F2 107.3(3) . . ?
F1 C47 S1 113.5(2) . . ?
F3 C47 S1 112.0(2) . . ?
F2 C47 S1 111.0(2) . . ?
C3S O1S C2S 110.5(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S O1S 102.6(5) . . ?
C1S C2S H2S1 111.2 . . ?
O1S C2S H2S1 111.2 . . ?
C1S C2S H2S2 111.2 . . ?
O1S C2S H2S2 111.2 . . ?
H2S1 C2S H2S2 109.2 . . ?
O1S C3S C4S 107.5(3) . . ?
O1S C3S H3S1 110.2 . . ?
C4S C3S H3S1 110.2 . . ?
O1S C3S H3S2 110.2 . . ?
C4S C3S H3S2 110.2 . . ?
H3S1 C3S H3S2 108.5 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O1SA C2SA H2S3 108.8 . . ?
O1SA C2SA H2S4 108.8 . . ?
H2S3 C2SA H2S4 107.7 . . ?

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
C7 P1 C1 C2 -96.74(17) . . . . ?
Ru1 P1 C1 C2 130.36(14) . . . . ?
C7 P1 C1 C6 83.78(17) . . . . ?
Ru1 P1 C1 C6 -49.12(18) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
P1 C1 C2 C3 -177.09(16) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
P1 C1 C6 C5 177.63(15) . . . . ?
C1 P1 C7 C8 -172.55(15) . . . . ?
Ru1 P1 C7 C8 -36.61(17) . . . . ?
C1 P1 C7 C12 7.15(17) . . . . ?
Ru1 P1 C7 C12 143.09(14) . . . . ?
C12 C7 C8 C9 -1.9(3) . . . . ?
P1 C7 C8 C9 177.81(15) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 2.0(3) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C8 C7 C12 C11 2.0(3) . . . . ?
P1 C7 C12 C11 -177.75(15) . . . . ?
C19 P2 C13 C18 -81.75(19) . . . . ?
Ru1 P2 C13 C18 60.63(19) . . . . ?
C19 P2 C13 C14 95.53(18) . . . . ?
Ru1 P2 C13 C14 -122.09(15) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
P2 C13 C14 C15 -178.15(19) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
P2 C13 C18 C17 177.76(18) . . . . ?
C13 P2 C19 C24 -97.10(19) . . . . ?
Ru1 P2 C19 C24 118.40(17) . . . . ?
C13 P2 C19 C20 81.6(2) . . . . ?
Ru1 P2 C19 C20 -62.9(2) . . . . ?
C24 C19 C20 C21 -2.6(4) . . . . ?
P2 C19 C20 C21 178.7(2) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C19 -1.0(4) . . . . ?
C20 C19 C24 C23 2.8(4) . . . . ?
P2 C19 C24 C23 -178.5(2) . . . . ?
C31 P3 C25 C30 105.14(19) . . . . ?
Ru1 P3 C25 C30 -38.1(2) . . . . ?
C31 P3 C25 C26 -75.37(19) . . . . ?
Ru1 P3 C25 C26 141.43(16) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
P3 C25 C26 C27 -179.7(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C26 C25 C30 C29 0.9(3) . . . . ?
P3 C25 C30 C29 -179.58(19) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C25 P3 C31 C36 127.43(16) . . . . ?
Ru1 P3 C31 C36 -93.40(16) . . . . ?
C25 P3 C31 C32 -48.57(18) . . . . ?
Ru1 P3 C31 C32 90.60(16) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
P3 C31 C32 C33 176.10(16) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
P3 C31 C36 C35 -176.05(15) . . . . ?
C41 C37 C38 C39 1.3(2) . . . . ?
C42 C37 C38 C39 168.53(19) . . . . ?
Ru1 C37 C38 C39 -62.92(14) . . . . ?
C41 C37 C38 C43 -169.0(2) . . . . ?
C42 C37 C38 C43 -1.8(3) . . . . ?
Ru1 C37 C38 C43 126.7(2) . . . . ?
C41 C37 C38 Ru1 64.26(13) . . . . ?
C42 C37 C38 Ru1 -128.5(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C43 C38 C39 C40 170.5(2) . . . . ?
Ru1 C38 C39 C40 -62.48(14) . . . . ?
C37 C38 C39 C44 -167.9(2) . . . . ?
C43 C38 C39 C44 2.6(3) . . . . ?
Ru1 C38 C39 C44 129.6(2) . . . . ?
C37 C38 C39 Ru1 62.50(13) . . . . ?
C43 C38 C39 Ru1 -127.0(2) . . . . ?
C38 C39 C40 C41 -1.4(2) . . . . ?
C44 C39 C40 C41 166.7(2) . . . . ?
Ru1 C39 C40 C41 -63.81(14) . . . . ?
C38 C39 C40 C45 -167.3(2) . . . . ?
C44 C39 C40 C45 0.8(3) . . . . ?
Ru1 C39 C40 C45 130.3(2) . . . . ?
C38 C39 C40 Ru1 62.44(14) . . . . ?
C44 C39 C40 Ru1 -129.5(2) . . . . ?
C38 C37 C41 C40 -2.2(2) . . . . ?
C42 C37 C41 C40 -169.22(19) . . . . ?
Ru1 C37 C41 C40 61.13(14) . . . . ?
C38 C37 C41 C46 167.43(19) . . . . ?
C42 C37 C41 C46 0.4(3) . . . . ?
Ru1 C37 C41 C46 -129.3(2) . . . . ?
C38 C37 C41 Ru1 -63.32(13) . . . . ?
C42 C37 C41 Ru1 129.7(2) . . . . ?
C39 C40 C41 C37 2.2(2) . . . . ?
C45 C40 C41 C37 167.8(2) . . . . ?
Ru1 C40 C41 C37 -60.96(14) . . . . ?
C39 C40 C41 C46 -167.70(19) . . . . ?
C45 C40 C41 C46 -2.1(3) . . . . ?
Ru1 C40 C41 C46 129.1(2) . . . . ?
C39 C40 C41 Ru1 63.17(14) . . . . ?
C45 C40 C41 Ru1 -131.2(2) . . . . ?
O2 S1 C47 F1 175.8(2) . . . . ?
O1 S1 C47 F1 55.9(3) . . . . ?
O3 S1 C47 F1 -64.1(3) . . . . ?
O2 S1 C47 F3 -65.4(3) . . . . ?
O1 S1 C47 F3 174.7(2) . . . . ?
O3 S1 C47 F3 54.7(3) . . . . ?
O2 S1 C47 F2 54.4(3) . . . . ?
O1 S1 C47 F2 -65.5(3) . . . . ?
O3 S1 C47 F2 174.6(3) . . . . ?
C3S O1S C2S C1S -168.9(5) . . . . ?
C2S O1S C3S C4S -176.6(5) . . . . ?

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
P2 H2P O3 1.30(2) 2.65(2) 3.939(2) 168.0(16) .

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 976597'
