# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1063355'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_date             2015-05-04T13:33:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C41 H41 O2 P Ru S2 Si'
_chemical_formula_weight         789.99

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7262(4)
_cell_length_b                   12.1957(4)
_cell_length_c                   13.2281(4)
_cell_angle_alpha                87.9340(10)
_cell_angle_beta                 75.0580(10)
_cell_angle_gamma                82.3080(10)
_cell_volume                     1811.33(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_crystal_description       plate
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_number            21753
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6374
_reflns_number_gt                6057
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0241P)²+1.4369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6374
_refine_ls_number_parameters     440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0199
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.709188(11) 0.648936(10) 0.215568(10) 0.01016(5) Uani 1 1 d . . .
S1 S 0.58654(3) 0.70990(3) 0.09427(3) 0.01258(9) Uani 1 1 d . . .
S2 S 0.50934(3) 0.74256(3) 0.44757(3) 0.01178(9) Uani 1 1 d . . .
P1 P 0.45895(4) 0.71460(3) 0.22985(3) 0.01029(9) Uani 1 1 d . . .
Si1 Si 0.79286(4) 0.81662(4) 0.16522(4) 0.01236(10) Uani 1 1 d D . .
O1 O 0.58611(10) 0.80701(10) 0.48301(9) 0.0178(3) Uani 1 1 d . . .
O2 O 0.50394(10) 0.63048(10) 0.48605(9) 0.0163(3) Uani 1 1 d . . .
C1 C 0.55068(14) 0.74697(13) 0.31087(12) 0.0109(3) Uani 1 1 d . . .
H1 H 0.5636 0.8256 0.2935 0.013 Uiso 1 1 calc R . .
C2 C 0.33397(14) 0.82053(13) 0.23276(12) 0.0122(3) Uani 1 1 d . . .
C3 C 0.35851(15) 0.92856(14) 0.20848(13) 0.0158(3) Uani 1 1 d . . .
H3 H 0.4385 0.9441 0.1907 0.019 Uiso 1 1 calc R . .
C4 C 0.26695(16) 1.01297(14) 0.21019(14) 0.0184(4) Uani 1 1 d . . .
H4 H 0.2842 1.0864 0.1937 0.022 Uiso 1 1 calc R . .
C5 C 0.15013(16) 0.99108(15) 0.23582(14) 0.0203(4) Uani 1 1 d . . .
H5 H 0.0874 1.049 0.2355 0.024 Uiso 1 1 calc R . .
C6 C 0.12512(16) 0.88467(16) 0.26192(15) 0.0227(4) Uani 1 1 d . . .
H6 H 0.0448 0.87 0.2811 0.027 Uiso 1 1 calc R . .
C7 C 0.21600(15) 0.79906(15) 0.26035(14) 0.0179(4) Uani 1 1 d . . .
H7 H 0.198 0.726 0.278 0.021 Uiso 1 1 calc R . .
C8 C 0.39806(14) 0.58398(13) 0.24751(13) 0.0130(3) Uani 1 1 d . . .
C9 C 0.39120(14) 0.51383(14) 0.33346(13) 0.0144(3) Uani 1 1 d . . .
H9 H 0.4155 0.5346 0.3924 0.017 Uiso 1 1 calc R . .
C10 C 0.34833(14) 0.41275(14) 0.33248(14) 0.0174(4) Uani 1 1 d . . .
H10 H 0.3449 0.364 0.3906 0.021 Uiso 1 1 calc R . .
C11 C 0.31077(15) 0.38275(14) 0.24792(15) 0.0194(4) Uani 1 1 d . . .
H11 H 0.2809 0.314 0.2483 0.023 Uiso 1 1 calc R . .
C12 C 0.31673(16) 0.45308(15) 0.16232(15) 0.0201(4) Uani 1 1 d . . .
H12 H 0.2907 0.4326 0.1042 0.024 Uiso 1 1 calc R . .
C13 C 0.36055(15) 0.55290(14) 0.16166(14) 0.0174(4) Uani 1 1 d . . .
H13 H 0.3652 0.6006 0.1027 0.021 Uiso 1 1 calc R . .
C14 C 0.36281(15) 0.81371(15) 0.48608(13) 0.0163(4) Uani 1 1 d . . .
C15 C 0.34621(18) 0.92833(16) 0.47649(14) 0.0239(4) Uani 1 1 d . . .
H15 H 0.4122 0.9681 0.4506 0.029 Uiso 1 1 calc R . .
C16 C 0.2314(2) 0.98337(19) 0.50546(16) 0.0367(5) Uani 1 1 d . . .
H16 H 0.2182 1.0616 0.4992 0.044 Uiso 1 1 calc R . .
C17 C 0.13615(19) 0.9251(2) 0.54332(16) 0.0415(6) Uani 1 1 d . . .
H17 H 0.0578 0.9637 0.5636 0.05 Uiso 1 1 calc R . .
C18 C 0.15349(18) 0.8113(2) 0.55212(16) 0.0366(5) Uani 1 1 d . . .
H18 H 0.0872 0.7719 0.578 0.044 Uiso 1 1 calc R . .
C19 C 0.26753(16) 0.75429(18) 0.52328(14) 0.0242(4) Uani 1 1 d . . .
H19 H 0.2801 0.676 0.5289 0.029 Uiso 1 1 calc R . .
C20 C 0.65269(17) 0.40114(15) 0.12739(15) 0.0232(4) Uani 1 1 d . . .
H20A H 0.6241 0.4507 0.0767 0.035 Uiso 1 1 calc R . .
H20B H 0.5846 0.3769 0.1791 0.035 Uiso 1 1 calc R . .
H20C H 0.7033 0.3365 0.0909 0.035 Uiso 1 1 calc R . .
H100 H 0.8552(11) 0.8483(12) 0.2314(9) 0.000(4) Uiso 1 1 d D . .
C21 C 0.72321(15) 0.46127(13) 0.18177(14) 0.0170(4) Uani 1 1 d . . .
C22 C 0.69233(15) 0.47455(13) 0.29004(14) 0.0158(4) Uani 1 1 d . . .
H22 H 0.6122 0.4577 0.3311 0.019 Uiso 1 1 calc R . .
C23 C 0.75707(15) 0.53914(13) 0.33802(14) 0.0149(3) Uani 1 1 d . . .
H23 H 0.7234 0.5611 0.413 0.018 Uiso 1 1 calc R . .
C24 C 0.86106(15) 0.58148(13) 0.28040(14) 0.0156(4) Uani 1 1 d . . .
C25 C 0.89219(15) 0.56622(14) 0.16943(14) 0.0166(4) Uani 1 1 d . . .
H25 H 0.9554 0.6071 0.1247 0.02 Uiso 1 1 calc R . .
C29 C 0.88100(17) 0.69645(17) 0.43005(16) 0.0256(4) Uani 1 1 d . . .
H29A H 0.9375 0.7376 0.4509 0.038 Uiso 1 1 calc R . .
H29B H 0.8507 0.6447 0.4858 0.038 Uiso 1 1 calc R . .
H29C H 0.8145 0.7483 0.4177 0.038 Uiso 1 1 calc R . .
C26 C 0.82292(15) 0.51109(14) 0.12139(14) 0.0173(4) Uani 1 1 d . . .
H26 H 0.8377 0.514 0.0435 0.021 Uiso 1 1 calc R . .
C28 C 1.03703(17) 0.54030(17) 0.35063(17) 0.0281(4) Uani 1 1 d . . .
H28A H 1.0791 0.503 0.2846 0.042 Uiso 1 1 calc R . .
H28B H 0.998 0.4867 0.4002 0.042 Uiso 1 1 calc R . .
H28C H 1.094 0.5721 0.3799 0.042 Uiso 1 1 calc R . .
C27 C 0.94325(15) 0.63266(15) 0.33062(14) 0.0190(4) Uani 1 1 d . . .
H27 H 0.9853 0.6853 0.279 0.023 Uiso 1 1 calc R . .
C30 C 0.90363(15) 0.80424(13) 0.03173(13) 0.0150(3) Uani 1 1 d . . .
C31 C 1.00904(16) 0.85230(15) 0.01379(15) 0.0209(4) Uani 1 1 d . . .
H31 H 1.0226 0.8936 0.0681 0.025 Uiso 1 1 calc R . .
C32 C 1.09436(16) 0.84118(16) -0.08131(16) 0.0260(4) Uani 1 1 d . . .
H32 H 1.165 0.8747 -0.0911 0.031 Uiso 1 1 calc R . .
C33 C 1.07689(16) 0.78160(15) -0.16159(15) 0.0235(4) Uani 1 1 d . . .
H33 H 1.1355 0.7735 -0.2265 0.028 Uiso 1 1 calc R . .
C34 C 0.97312(17) 0.73372(15) -0.14669(14) 0.0220(4) Uani 1 1 d . . .
H34 H 0.96 0.6931 -0.2017 0.026 Uiso 1 1 calc R . .
C35 C 0.88827(16) 0.74499(14) -0.05135(14) 0.0189(4) Uani 1 1 d . . .
H35 H 0.8177 0.7115 -0.0423 0.023 Uiso 1 1 calc R . .
C36 C 0.69075(14) 0.94980(13) 0.16177(13) 0.0136(3) Uani 1 1 d . . .
C37 C 0.66045(15) 0.98777(14) 0.06993(13) 0.0158(3) Uani 1 1 d . . .
H37 H 0.6919 0.9456 0.0076 0.019 Uiso 1 1 calc R . .
C38 C 0.58550(15) 1.08559(14) 0.06748(14) 0.0191(4) Uani 1 1 d . . .
H38 H 0.5665 1.1098 0.004 0.023 Uiso 1 1 calc R . .
C39 C 0.53852(16) 1.14783(14) 0.15763(15) 0.0208(4) Uani 1 1 d . . .
H39 H 0.487 1.2146 0.1562 0.025 Uiso 1 1 calc R . .
C40 C 0.56670(16) 1.11259(15) 0.25007(15) 0.0221(4) Uani 1 1 d . . .
H40 H 0.5344 1.1551 0.3121 0.027 Uiso 1 1 calc R . .
C41 C 0.64238(15) 1.01481(14) 0.25169(14) 0.0180(4) Uani 1 1 d . . .
H41 H 0.6617 0.9915 0.3152 0.022 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.1861(16) . ?
Ru1 C25 2.1874(16) . ?
Ru1 C23 2.2007(16) . ?
Ru1 C26 2.2025(16) . ?
Ru1 C24 2.2200(16) . ?
Ru1 C22 2.3225(16) . ?
Ru1 C21 2.3239(16) . ?
Ru1 Si1 2.3855(5) . ?
Ru1 S1 2.4522(4) . ?
Ru1 P1 2.8954(4) . ?
S1 P1 2.0148(6) . ?
S2 O1 1.4429(12) . ?
S2 O2 1.4449(12) . ?
S2 C1 1.7480(16) . ?
S2 C14 1.7738(17) . ?
P1 C1 1.7889(16) . ?
P1 C2 1.8127(16) . ?
P1 C8 1.8149(17) . ?
Si1 C36 1.8910(17) . ?
Si1 C30 1.9005(17) . ?
C2 C3 1.395(2) . ?
C2 C7 1.395(2) . ?
C3 C4 1.381(2) . ?
C4 C5 1.384(3) . ?
C5 C6 1.381(3) . ?
C6 C7 1.385(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.400(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.381(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.382(3) . ?
C14 C19 1.387(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.379(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.387(3) . ?
C20 C21 1.499(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.431(2) . ?
C22 C23 1.430(2) . ?
C23 C24 1.413(2) . ?
C24 C25 1.431(2) . ?
C24 C27 1.510(2) . ?
C25 C26 1.400(3) . ?
C29 C27 1.515(3) . ?
C28 C27 1.531(2) . ?
C30 C35 1.399(3) . ?
C30 C31 1.400(2) . ?
C31 C32 1.389(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.389(3) . ?
C36 C37 1.398(2) . ?
C36 C41 1.402(2) . ?
C37 C38 1.389(2) . ?
C38 C39 1.384(3) . ?
C39 C40 1.386(3) . ?
C40 C41 1.391(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C25 158.59(6) . . ?
C1 Ru1 C23 99.14(6) . . ?
C25 Ru1 C23 66.95(6) . . ?
C1 Ru1 C26 160.10(6) . . ?
C25 Ru1 C26 37.18(7) . . ?
C23 Ru1 C26 78.64(6) . . ?
C1 Ru1 C24 121.77(6) . . ?
C25 Ru1 C24 37.88(6) . . ?
C23 Ru1 C24 37.27(6) . . ?
C26 Ru1 C24 67.77(6) . . ?
C1 Ru1 C22 101.67(6) . . ?
C25 Ru1 C22 77.23(6) . . ?
C23 Ru1 C22 36.73(6) . . ?
C26 Ru1 C22 64.68(6) . . ?
C24 Ru1 C22 66.32(6) . . ?
C1 Ru1 C21 124.34(6) . . ?
C25 Ru1 C21 66.24(6) . . ?
C23 Ru1 C21 65.47(6) . . ?
C26 Ru1 C21 36.73(6) . . ?
C24 Ru1 C21 78.80(6) . . ?
C22 Ru1 C21 34.91(6) . . ?
C1 Ru1 Si1 88.55(4) . . ?
C25 Ru1 Si1 86.04(5) . . ?
C23 Ru1 Si1 122.54(5) . . ?
C26 Ru1 Si1 109.47(5) . . ?
C24 Ru1 Si1 91.43(4) . . ?
C22 Ru1 Si1 157.70(4) . . ?
C21 Ru1 Si1 146.01(5) . . ?
C1 Ru1 S1 74.97(4) . . ?
C25 Ru1 S1 124.90(5) . . ?
C23 Ru1 S1 152.81(5) . . ?
C26 Ru1 S1 97.86(5) . . ?
C24 Ru1 S1 162.70(5) . . ?
C22 Ru1 S1 117.41(4) . . ?
C21 Ru1 S1 95.49(4) . . ?
Si1 Ru1 S1 84.241(15) . . ?
C1 Ru1 P1 38.10(4) . . ?
C25 Ru1 P1 162.86(5) . . ?
C23 Ru1 P1 117.97(4) . . ?
C26 Ru1 P1 125.81(5) . . ?
C24 Ru1 P1 153.48(5) . . ?
C22 Ru1 P1 97.38(4) . . ?
C21 Ru1 P1 99.98(4) . . ?
Si1 Ru1 P1 102.704(14) . . ?
S1 Ru1 P1 43.284(13) . . ?
P1 S1 Ru1 80.156(18) . . ?
O1 S2 O2 117.49(7) . . ?
O1 S2 C1 106.66(7) . . ?
O2 S2 C1 111.62(7) . . ?
O1 S2 C14 107.33(8) . . ?
O2 S2 C14 107.11(8) . . ?
C1 S2 C14 105.99(8) . . ?
C1 P1 C2 112.87(7) . . ?
C1 P1 C8 119.62(8) . . ?
C2 P1 C8 105.89(7) . . ?
C1 P1 S1 95.99(5) . . ?
C2 P1 S1 113.51(6) . . ?
C8 P1 S1 108.93(6) . . ?
C1 P1 Ru1 48.94(5) . . ?
C2 P1 Ru1 150.92(6) . . ?
C8 P1 Ru1 103.17(5) . . ?
S1 P1 Ru1 56.561(15) . . ?
C36 Si1 C30 105.93(7) . . ?
C36 Si1 Ru1 119.40(5) . . ?
C30 Si1 Ru1 111.76(5) . . ?
S2 C1 P1 124.10(9) . . ?
S2 C1 Ru1 123.40(8) . . ?
P1 C1 Ru1 92.96(7) . . ?
C3 C2 C7 119.32(15) . . ?
C3 C2 P1 117.58(12) . . ?
C7 C2 P1 123.09(13) . . ?
C4 C3 C2 120.25(16) . . ?
C3 C4 C5 120.30(17) . . ?
C6 C5 C4 119.71(16) . . ?
C5 C6 C7 120.67(17) . . ?
C6 C7 C2 119.74(16) . . ?
C9 C8 C13 119.66(15) . . ?
C9 C8 P1 126.43(13) . . ?
C13 C8 P1 113.85(13) . . ?
C8 C9 C10 119.49(16) . . ?
C11 C10 C9 120.64(16) . . ?
C10 C11 C12 119.94(16) . . ?
C13 C12 C11 120.02(17) . . ?
C12 C13 C8 120.24(16) . . ?
C19 C14 C15 121.50(17) . . ?
C19 C14 S2 119.62(14) . . ?
C15 C14 S2 118.87(14) . . ?
C16 C15 C14 118.6(2) . . ?
C17 C16 C15 120.3(2) . . ?
C16 C17 C18 120.65(19) . . ?
C17 C18 C19 120.1(2) . . ?
C14 C19 C18 118.8(2) . . ?
C22 C21 C26 118.12(16) . . ?
C22 C21 C20 122.17(16) . . ?
C26 C21 C20 119.65(16) . . ?
C22 C21 Ru1 72.49(10) . . ?
C26 C21 Ru1 67.01(9) . . ?
C20 C21 Ru1 129.96(12) . . ?
C21 C22 C23 120.30(16) . . ?
C21 C22 Ru1 72.60(10) . . ?
C23 C22 Ru1 67.00(9) . . ?
C24 C23 C22 122.00(16) . . ?
C24 C23 Ru1 72.10(9) . . ?
C22 C23 Ru1 76.27(10) . . ?
C23 C24 C25 116.67(16) . . ?
C23 C24 C27 123.40(16) . . ?
C25 C24 C27 119.76(15) . . ?
C23 C24 Ru1 70.63(9) . . ?
C25 C24 Ru1 69.83(9) . . ?
C27 C24 Ru1 134.10(12) . . ?
C26 C25 C24 121.16(16) . . ?
C26 C25 Ru1 71.99(9) . . ?
C24 C25 Ru1 72.29(9) . . ?
C25 C26 C21 121.31(16) . . ?
C25 C26 Ru1 70.82(9) . . ?
C21 C26 Ru1 76.25(10) . . ?
C24 C27 C29 114.41(15) . . ?
C24 C27 C28 107.94(15) . . ?
C29 C27 C28 110.93(16) . . ?
C35 C30 C31 116.55(16) . . ?
C35 C30 Si1 123.31(13) . . ?
C31 C30 Si1 120.10(13) . . ?
C32 C31 C30 121.78(18) . . ?
C33 C32 C31 120.28(17) . . ?
C32 C33 C34 119.40(17) . . ?
C33 C34 C35 120.03(18) . . ?
C34 C35 C30 121.96(17) . . ?
C37 C36 C41 117.19(15) . . ?
C37 C36 Si1 121.69(13) . . ?
C41 C36 Si1 121.12(13) . . ?
C38 C37 C36 121.64(16) . . ?
C39 C38 C37 119.91(17) . . ?
C38 C39 C40 119.96(16) . . ?
C39 C40 C41 119.75(16) . . ?
C40 C41 C36 121.55(17) . . ?

_exptl_crystal_colour            yellow
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1063356'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_date             2015-03-24T15:10:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C50.50 H49 O2 P Ru S2 Si'
_chemical_formula_weight         912.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3712(7)
_cell_length_b                   13.5265(9)
_cell_length_c                   17.6717(12)
_cell_angle_alpha                97.379(2)
_cell_angle_beta                 97.740(2)
_cell_angle_gamma                101.302(2)
_cell_volume                     2148.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
_exptl_crystal_description       cube
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_number            25734
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             7520
_reflns_number_gt                6510
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7520
_refine_ls_number_parameters     558
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.717201(19) 0.671224(13) 0.855958(10) 0.00941(7) Uani 1 1 d . . .
S1 S 0.93822(6) 0.60039(4) 0.85701(3) 0.01184(13) Uani 1 1 d . . .
S2 S 0.48965(6) 0.51041(4) 0.70035(3) 0.01389(14) Uani 1 1 d . . .
P1 P 0.78347(6) 0.48241(4) 0.79623(3) 0.01048(14) Uani 1 1 d . . .
Si1 Si 0.84352(7) 0.78818(5) 0.78174(4) 0.01210(15) Uani 1 1 d . . .
O1 O 0.38978(17) 0.47099(12) 0.75007(9) 0.0178(4) Uani 1 1 d . . .
O2 O 0.45428(18) 0.58995(12) 0.65837(10) 0.0193(4) Uani 1 1 d . . .
C1 C 0.6694(2) 0.55674(17) 0.75082(13) 0.0111(5) Uani 1 1 d . . .
H1 H 0.727(3) 0.5813(18) 0.7131(14) 0.016(7) Uiso 1 1 d . . .
C2 C 0.8619(3) 0.40097(17) 0.73098(13) 0.0124(5) Uani 1 1 d . . .
C3 C 0.9852(3) 0.44376(19) 0.70175(14) 0.0187(6) Uani 1 1 d . . .
H3 H 1.0269 0.5148 0.7156 0.022 Uiso 1 1 calc R . .
C4 C 1.0481(3) 0.3836(2) 0.65252(14) 0.0216(6) Uani 1 1 d . . .
H4 H 1.1326 0.4136 0.6326 0.026 Uiso 1 1 calc R . .
C5 C 0.9890(3) 0.2808(2) 0.63227(15) 0.0256(6) Uani 1 1 d . . .
H5 H 1.0328 0.2398 0.5985 0.031 Uiso 1 1 calc R . .
C6 C 0.8658(3) 0.2369(2) 0.66108(17) 0.0334(7) Uani 1 1 d . . .
H6 H 0.825 0.1658 0.6471 0.04 Uiso 1 1 calc R . .
C7 C 0.8019(3) 0.29639(19) 0.71011(15) 0.0224(6) Uani 1 1 d . . .
H7 H 0.717 0.2662 0.7297 0.027 Uiso 1 1 calc R . .
C8 C 0.7014(3) 0.39829(17) 0.85802(13) 0.0120(5) Uani 1 1 d . . .
C9 C 0.7871(3) 0.39243(18) 0.92706(14) 0.0157(5) Uani 1 1 d . . .
H9 H 0.8804 0.4379 0.9434 0.019 Uiso 1 1 calc R . .
C10 C 0.7373(3) 0.32052(19) 0.97242(14) 0.0193(6) Uani 1 1 d . . .
H10 H 0.7968 0.3169 1.0195 0.023 Uiso 1 1 calc R . .
C11 C 0.6012(3) 0.25400(18) 0.94918(14) 0.0171(5) Uani 1 1 d . . .
H11 H 0.5676 0.2043 0.9799 0.021 Uiso 1 1 calc R . .
C12 C 0.5147(3) 0.26054(18) 0.88089(15) 0.0186(6) Uani 1 1 d . . .
H12 H 0.4208 0.2156 0.8652 0.022 Uiso 1 1 calc R . .
C13 C 0.5632(3) 0.33169(18) 0.83514(14) 0.0169(5) Uani 1 1 d . . .
H13 H 0.5029 0.3354 0.7883 0.02 Uiso 1 1 calc R . .
C14 C 0.4948(3) 0.40483(19) 0.63005(14) 0.0168(5) Uani 1 1 d . . .
C15 C 0.4075(3) 0.30956(19) 0.63151(15) 0.0221(6) Uani 1 1 d . . .
H15 H 0.3475 0.3005 0.6704 0.026 Uiso 1 1 calc R . .
C16 C 0.4086(3) 0.2281(2) 0.57574(16) 0.0308(7) Uani 1 1 d . . .
H16 H 0.3489 0.1628 0.5762 0.037 Uiso 1 1 calc R . .
C17 C 0.4963(3) 0.2416(2) 0.51953(16) 0.0339(7) Uani 1 1 d . . .
H17 H 0.4977 0.1852 0.4818 0.041 Uiso 1 1 calc R . .
C18 C 0.5822(3) 0.3367(2) 0.51754(16) 0.0317(7) Uani 1 1 d . . .
H18 H 0.6416 0.3455 0.4783 0.038 Uiso 1 1 calc R . .
C19 C 0.5814(3) 0.4189(2) 0.57277(14) 0.0244(6) Uani 1 1 d . . .
H19 H 0.6397 0.4845 0.5715 0.029 Uiso 1 1 calc R . .
C20 C 0.3626(3) 0.7117(2) 0.81780(15) 0.0209(6) Uani 1 1 d . . .
H20A H 0.2913 0.7351 0.8476 0.031 Uiso 1 1 calc R . .
H20B H 0.318 0.644 0.7876 0.031 Uiso 1 1 calc R . .
H20C H 0.3907 0.7599 0.7827 0.031 Uiso 1 1 calc R . .
C21 C 0.4967(3) 0.70548(19) 0.87183(14) 0.0153(5) Uani 1 1 d . . .
C22 C 0.5083(2) 0.61394(18) 0.90262(13) 0.0140(5) Uani 1 1 d . . .
H22 H 0.4416 0.5482 0.8758 0.017 Uiso 1 1 calc R . .
C23 C 0.6246(2) 0.61030(18) 0.95951(13) 0.0131(5) Uani 1 1 d . . .
H23 H 0.6393 0.5422 0.9712 0.016 Uiso 1 1 calc R . .
C24 C 0.7407(2) 0.69816(17) 0.98781(13) 0.0125(5) Uani 1 1 d . . .
C25 C 0.7302(3) 0.79004(18) 0.95860(13) 0.0135(5) Uani 1 1 d . . .
H25 H 0.8166 0.8494 0.9715 0.016 Uiso 1 1 calc R . .
C26 C 0.6105(3) 0.79256(18) 0.90095(13) 0.0147(5) Uani 1 1 d . . .
H26 H 0.6145 0.8542 0.8749 0.018 Uiso 1 1 calc R . .
C27 C 0.8693(3) 0.69282(18) 1.04896(13) 0.0161(5) Uani 1 1 d . . .
H27 H 0.9463 0.6705 1.021 0.019 Uiso 1 1 calc R . .
C28 C 0.8261(3) 0.6144(2) 1.10145(15) 0.0234(6) Uani 1 1 d . . .
H28A H 0.7439 0.6303 1.1261 0.035 Uiso 1 1 calc R . .
H28B H 0.9107 0.6166 1.1413 0.035 Uiso 1 1 calc R . .
H28C H 0.7959 0.546 1.0706 0.035 Uiso 1 1 calc R . .
C29 C 0.9408(3) 0.7956(2) 1.09918(15) 0.0287(7) Uani 1 1 d . . .
H29A H 1.0226 0.7874 1.1369 0.043 Uiso 1 1 calc R . .
H29B H 0.8675 0.8209 1.1265 0.043 Uiso 1 1 calc R . .
H29C H 0.9782 0.8446 1.0664 0.043 Uiso 1 1 calc R . .
C30 C 0.7301(3) 0.88431(18) 0.75369(14) 0.0157(5) Uani 1 1 d . . .
C31 C 0.7706(3) 0.98732(19) 0.78782(16) 0.0229(6) Uani 1 1 d . . .
H31 H 0.8609 1.0108 0.8227 0.027 Uiso 1 1 calc R . .
C32 C 0.6827(3) 1.0558(2) 0.77210(18) 0.0293(7) Uani 1 1 d . . .
H32 H 0.712 1.1248 0.7971 0.035 Uiso 1 1 calc R . .
C33 C 0.5536(3) 1.0243(2) 0.72059(17) 0.0311(7) Uani 1 1 d . . .
H33 H 0.4951 1.0719 0.7086 0.037 Uiso 1 1 calc R . .
C34 C 0.5084(3) 0.9228(2) 0.68599(16) 0.0297(7) Uani 1 1 d . . .
H34 H 0.4185 0.9006 0.6506 0.036 Uiso 1 1 calc R . .
C35 C 0.5952(3) 0.8539(2) 0.70332(15) 0.0220(6) Uani 1 1 d . . .
H35 H 0.5621 0.7842 0.6804 0.026 Uiso 1 1 calc R . .
C36 C 1.0276(3) 0.86957(18) 0.83694(14) 0.0156(5) Uani 1 1 d . . .
C37 C 1.0831(3) 0.86384(18) 0.91291(15) 0.0172(5) Uani 1 1 d . . .
H37 H 1.0259 0.8185 0.9397 0.021 Uiso 1 1 calc R . .
C38 C 1.2200(3) 0.92223(19) 0.95144(16) 0.0251(6) Uani 1 1 d . . .
H38 H 1.2532 0.9179 1.0039 0.03 Uiso 1 1 calc R . .
C39 C 1.3059(3) 0.9861(2) 0.91226(18) 0.0279(7) Uani 1 1 d . . .
H39 H 1.3998 1.0252 0.9372 0.034 Uiso 1 1 calc R . .
C40 C 1.2542(3) 0.9928(2) 0.83619(18) 0.0304(7) Uani 1 1 d . . .
H40 H 1.3132 1.0366 0.809 0.036 Uiso 1 1 calc R . .
C41 C 1.1173(3) 0.93625(19) 0.79963(16) 0.0231(6) Uani 1 1 d . . .
H41 H 1.0832 0.9428 0.7478 0.028 Uiso 1 1 calc R . .
C42 C 0.9027(3) 0.73253(17) 0.68869(14) 0.0134(5) Uani 1 1 d . . .
C43 C 1.0460(3) 0.71593(19) 0.69078(14) 0.0188(6) Uani 1 1 d . . .
H43 H 1.113 0.7353 0.7382 0.023 Uiso 1 1 calc R . .
C44 C 1.0939(3) 0.6721(2) 0.62579(15) 0.0228(6) Uani 1 1 d . . .
H44 H 1.1917 0.6614 0.6295 0.027 Uiso 1 1 calc R . .
C45 C 0.9996(3) 0.6442(2) 0.55610(15) 0.0247(6) Uani 1 1 d . . .
H45 H 1.0318 0.6144 0.5116 0.03 Uiso 1 1 calc R . .
C46 C 0.8578(3) 0.6598(2) 0.55156(15) 0.0227(6) Uani 1 1 d . . .
H46 H 0.7924 0.6407 0.5036 0.027 Uiso 1 1 calc R . .
C47 C 0.8096(3) 0.70327(18) 0.61655(14) 0.0174(5) Uani 1 1 d . . .
H47 H 0.7115 0.7134 0.6121 0.021 Uiso 1 1 calc R . .
C1_1 C 0.1104(9) -0.0244(6) 0.4997(4) 0.037(2) Uani 0.5 1 d PU A -1
C2_1 C 0.0666(9) 0.0401(5) 0.4473(4) 0.0232(14) Uani 0.5 1 d PU A -1
H2_1 H 0.1293 0.0645 0.4126 0.028 Uiso 0.5 1 calc PR A -1
C3_1 C -0.0692(9) 0.0665(5) 0.4477(4) 0.036(2) Uani 0.5 1 d PU A -1
H3_1 H -0.0967 0.109 0.412 0.043 Uiso 0.5 1 calc PR A -1
C4_1 C -0.1644(10) 0.0366(6) 0.4949(5) 0.045(2) Uani 0.5 1 d PU A -1
H4_1 H -0.2561 0.0569 0.4926 0.054 Uiso 0.5 1 calc PR A -1
C5_1 C -0.1229(10) -0.0265(6) 0.5479(5) 0.047(2) Uani 0.5 1 d PU A -1
H5_1 H -0.1862 -0.0482 0.5831 0.056 Uiso 0.5 1 calc PR A -1
C6_1 C 0.0121(11) -0.0570(6) 0.5486(5) 0.041(2) Uani 0.5 1 d PU A -1
H6_1 H 0.0372 -0.1012 0.5835 0.05 Uiso 0.5 1 calc PR A -1
C7_1 C 0.2592(9) -0.0532(6) 0.4999(5) 0.063(2) Uani 0.5 1 d PU A -1
H7_1 H 0.3036 -0.029 0.4567 0.095 Uiso 0.5 1 calc PR A -1
H7B_1 H 0.2458 -0.1276 0.4945 0.095 Uiso 0.5 1 calc PR A -1
H7C_1 H 0.3242 -0.0216 0.5488 0.095 Uiso 0.5 1 calc PR A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.194(2) . ?
Ru1 C26 2.202(2) . ?
Ru1 C25 2.237(2) . ?
Ru1 C21 2.249(2) . ?
Ru1 C22 2.262(2) . ?
Ru1 C24 2.285(2) . ?
Ru1 C23 2.305(2) . ?
Ru1 Si1 2.4168(7) . ?
Ru1 S1 2.4454(6) . ?
Ru1 P1 2.8510(6) . ?
S1 P1 2.0091(8) . ?
S2 O1 1.4417(17) . ?
S2 O2 1.4478(17) . ?
S2 C1 1.750(2) . ?
S2 C14 1.781(2) . ?
P1 C1 1.788(2) . ?
P1 C8 1.811(2) . ?
P1 C2 1.817(2) . ?
Si1 C30 1.906(2) . ?
Si1 C36 1.915(3) . ?
Si1 C42 1.916(2) . ?
C2 C3 1.383(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.373(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.380(3) . ?
C8 C9 1.387(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.383(3) . ?
C14 C19 1.389(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.384(4) . ?
C20 C21 1.496(3) . ?
C21 C26 1.412(3) . ?
C21 C22 1.432(3) . ?
C22 C23 1.393(3) . ?
C23 C24 1.428(3) . ?
C24 C25 1.421(3) . ?
C24 C27 1.526(3) . ?
C25 C26 1.419(3) . ?
C27 C29 1.526(4) . ?
C27 C28 1.528(3) . ?
C30 C35 1.400(4) . ?
C30 C31 1.402(4) . ?
C31 C32 1.385(4) . ?
C32 C33 1.369(4) . ?
C33 C34 1.387(4) . ?
C34 C35 1.389(4) . ?
C36 C37 1.390(3) . ?
C36 C41 1.400(3) . ?
C37 C38 1.401(3) . ?
C38 C39 1.381(4) . ?
C39 C40 1.387(4) . ?
C40 C41 1.384(4) . ?
C42 C43 1.401(3) . ?
C42 C47 1.407(3) . ?
C43 C44 1.393(3) . ?
C44 C45 1.378(4) . ?
C45 C46 1.379(4) . ?
C46 C47 1.393(3) . ?
C1_1 C6_1 1.394(11) . ?
C1_1 C2_1 1.426(10) . ?
C1_1 C7_1 1.520(11) . ?
C2_1 C3_1 1.389(10) . ?
C3_1 C4_1 1.341(11) . ?
C4_1 C5_1 1.412(12) . ?
C5_1 C6_1 1.404(12) . ?

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 Ru1 C26 134.42(9) . . ?
C1 Ru1 C25 171.24(8) . . ?
C26 Ru1 C25 37.28(8) . . ?
C1 Ru1 C21 104.46(8) . . ?
C26 Ru1 C21 36.96(9) . . ?
C25 Ru1 C21 66.88(8) . . ?
C1 Ru1 C22 96.68(9) . . ?
C26 Ru1 C22 65.75(9) . . ?
C25 Ru1 C22 77.19(8) . . ?
C21 Ru1 C22 37.01(8) . . ?
C1 Ru1 C24 145.79(9) . . ?
C26 Ru1 C24 66.67(8) . . ?
C25 Ru1 C24 36.61(8) . . ?
C21 Ru1 C24 78.97(8) . . ?
C22 Ru1 C24 65.25(8) . . ?
C1 Ru1 C23 113.41(9) . . ?
C26 Ru1 C23 77.19(8) . . ?
C25 Ru1 C23 65.01(8) . . ?
C21 Ru1 C23 65.73(8) . . ?
C22 Ru1 C23 35.50(8) . . ?
C24 Ru1 C23 36.25(8) . . ?
C1 Ru1 Si1 86.89(6) . . ?
C26 Ru1 Si1 88.81(6) . . ?
C25 Ru1 Si1 94.97(6) . . ?
C21 Ru1 Si1 110.86(6) . . ?
C22 Ru1 Si1 147.54(6) . . ?
C24 Ru1 Si1 124.35(6) . . ?
C23 Ru1 Si1 159.71(6) . . ?
C1 Ru1 S1 75.33(6) . . ?
C26 Ru1 S1 148.86(7) . . ?
C25 Ru1 S1 113.38(6) . . ?
C21 Ru1 S1 165.84(6) . . ?
C22 Ru1 S1 128.87(6) . . ?
C24 Ru1 S1 93.29(6) . . ?
C23 Ru1 S1 101.07(6) . . ?
Si1 Ru1 S1 83.30(2) . . ?
C1 Ru1 P1 38.83(6) . . ?
C26 Ru1 P1 165.50(7) . . ?
C25 Ru1 P1 147.86(6) . . ?
C21 Ru1 P1 128.76(6) . . ?
C22 Ru1 P1 100.49(6) . . ?
C24 Ru1 P1 112.92(6) . . ?
C23 Ru1 P1 94.25(6) . . ?
Si1 Ru1 P1 102.22(2) . . ?
S1 Ru1 P1 43.754(18) . . ?
P1 S1 Ru1 78.92(3) . . ?
O1 S2 O2 117.97(10) . . ?
O1 S2 C1 111.68(11) . . ?
O2 S2 C1 106.40(11) . . ?
O1 S2 C14 106.25(11) . . ?
O2 S2 C14 106.89(11) . . ?
C1 S2 C14 107.10(11) . . ?
C1 P1 C8 116.98(11) . . ?
C1 P1 C2 115.43(11) . . ?
C8 P1 C2 104.33(10) . . ?
C1 P1 S1 96.75(8) . . ?
C8 P1 S1 112.00(8) . . ?
C2 P1 S1 111.53(8) . . ?
C1 P1 Ru1 50.32(7) . . ?
C8 P1 Ru1 101.54(7) . . ?
C2 P1 Ru1 154.13(8) . . ?
S1 P1 Ru1 57.32(2) . . ?
C30 Si1 C36 104.84(11) . . ?
C30 Si1 C42 106.27(10) . . ?
C36 Si1 C42 101.08(10) . . ?
C30 Si1 Ru1 111.50(8) . . ?
C36 Si1 Ru1 113.57(8) . . ?
C42 Si1 Ru1 118.27(7) . . ?
S2 C1 P1 125.73(13) . . ?
S2 C1 Ru1 121.64(12) . . ?
P1 C1 Ru1 90.85(10) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 P1 118.95(18) . . ?
C7 C2 P1 121.85(18) . . ?
C4 C3 C2 120.3(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 120.0(2) . . ?
C7 C6 C5 120.1(3) . . ?
C6 C7 C2 120.1(2) . . ?
C9 C8 C13 119.1(2) . . ?
C9 C8 P1 117.74(18) . . ?
C13 C8 P1 122.72(18) . . ?
C8 C9 C10 120.5(2) . . ?
C11 C10 C9 120.2(2) . . ?
C12 C11 C10 119.5(2) . . ?
C13 C12 C11 120.8(2) . . ?
C12 C13 C8 119.9(2) . . ?
C19 C14 C15 120.6(2) . . ?
C19 C14 S2 120.0(2) . . ?
C15 C14 S2 119.4(2) . . ?
C16 C15 C14 119.4(3) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C18 120.6(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C14 119.5(3) . . ?
C26 C21 C22 116.9(2) . . ?
C26 C21 C20 121.3(2) . . ?
C22 C21 C20 121.5(2) . . ?
C26 C21 Ru1 69.70(13) . . ?
C22 C21 Ru1 71.98(13) . . ?
C20 C21 Ru1 134.33(17) . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 Ru1 73.94(13) . . ?
C21 C22 Ru1 71.01(13) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 Ru1 70.56(13) . . ?
C24 C23 Ru1 71.11(13) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C27 121.7(2) . . ?
C23 C24 C27 120.3(2) . . ?
C25 C24 Ru1 69.83(13) . . ?
C23 C24 Ru1 72.64(13) . . ?
C27 C24 Ru1 129.85(15) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 Ru1 70.04(13) . . ?
C24 C25 Ru1 73.56(13) . . ?
C21 C26 C25 121.7(2) . . ?
C21 C26 Ru1 73.34(13) . . ?
C25 C26 Ru1 72.68(13) . . ?
C29 C27 C24 113.3(2) . . ?
C29 C27 C28 108.9(2) . . ?
C24 C27 C28 112.7(2) . . ?
C35 C30 C31 116.5(2) . . ?
C35 C30 Si1 121.59(19) . . ?
C31 C30 Si1 121.7(2) . . ?
C32 C31 C30 121.9(3) . . ?
C33 C32 C31 120.1(3) . . ?
C32 C33 C34 119.9(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C30 121.8(3) . . ?
C37 C36 C41 116.4(2) . . ?
C37 C36 Si1 123.64(18) . . ?
C41 C36 Si1 119.90(19) . . ?
C36 C37 C38 122.6(2) . . ?
C39 C38 C37 119.2(3) . . ?
C38 C39 C40 119.6(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 C36 121.8(3) . . ?
C43 C42 C47 116.0(2) . . ?
C43 C42 Si1 119.63(18) . . ?
C47 C42 Si1 124.33(18) . . ?
C44 C43 C42 122.4(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C46 119.4(2) . . ?
C45 C46 C47 120.7(2) . . ?
C46 C47 C42 121.5(2) . . ?
C6_1 C1_1 C2_1 117.0(7) . . ?
C6_1 C1_1 C7_1 123.8(8) . . ?
C2_1 C1_1 C7_1 119.3(7) . . ?
C3_1 C2_1 C1_1 118.9(7) . . ?
C4_1 C3_1 C2_1 124.8(8) . . ?
C3_1 C4_1 C5_1 117.4(9) . . ?
C6_1 C5_1 C4_1 119.9(8) . . ?
C1_1 C6_1 C5_1 122.0(8) . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1063357'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_date             2015-03-24T16:38:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C35 H37 O2 P Ru S2 Si'
_chemical_formula_weight         713.9

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0170(9)
_cell_length_b                   8.5520(4)
_cell_length_c                   20.5995(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.150(2)
_cell_angle_gamma                90
_cell_volume                     3233.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_description       plate
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_process_details   'Sadabs 2008 (Bruker AXS, 2008)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_number            50602
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.3
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6636
_reflns_number_gt                5959
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'SMART 5.622 (Bruker AXS, 2001)'
_computing_cell_refinement       'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_data_reduction        'SAINTPLUS 8.18C (Bruker APEX2, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 V1.08 (Farrugia, 2001)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0262P)²+2.3632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6636
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0502
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.014554(6) 0.583650(14) 0.206754(6) 0.00966(4) Uani 1 1 d . . .
S1 S -0.07782(2) 0.78530(5) 0.19214(2) 0.01455(9) Uani 1 1 d . . .
P1 P -0.14150(2) 0.61748(5) 0.13922(2) 0.01078(8) Uani 1 1 d . . .
Si1 Si -0.01839(2) 0.53887(6) 0.30770(2) 0.01530(10) Uani 1 1 d . . .
O1 O -0.03211(6) 0.18495(14) 0.13318(6) 0.0206(3) Uani 1 1 d . . .
C1 C -0.08430(8) 0.44734(18) 0.15985(8) 0.0110(3) Uani 1 1 d . . .
H1 H -0.0995(10) 0.388(2) 0.1901(9) 0.013 Uiso 1 1 d . . .
S2 S -0.07593(2) 0.31145(5) 0.09799(2) 0.01386(8) Uani 1 1 d . . .
O2 O -0.05341(7) 0.38766(14) 0.04448(6) 0.0196(3) Uani 1 1 d . . .
C2 C -0.16696(9) 0.67093(18) 0.05144(8) 0.0128(3) Uani 1 1 d . . .
C3 C -0.23910(9) 0.6736(2) 0.01395(9) 0.0184(3) Uani 1 1 d . . .
H3 H -0.2765 0.6406 0.0337 0.022 Uiso 1 1 calc R . .
C4 C -0.25664(10) 0.7246(2) -0.05225(9) 0.0249(4) Uani 1 1 d . . .
H4 H -0.306 0.7259 -0.078 0.03 Uiso 1 1 calc R . .
C5 C -0.20218(10) 0.7734(2) -0.08076(9) 0.0239(4) Uani 1 1 d . . .
H5 H -0.2142 0.8077 -0.1262 0.029 Uiso 1 1 calc R . .
C6 C -0.13012(10) 0.7725(2) -0.04335(9) 0.0200(4) Uani 1 1 d . . .
H6 H -0.0929 0.8069 -0.0631 0.024 Uiso 1 1 calc R . .
C7 C -0.11237(9) 0.72187(19) 0.02239(8) 0.0163(3) Uani 1 1 d . . .
H7 H -0.0629 0.7216 0.048 0.02 Uiso 1 1 calc R . .
C8 C -0.22613(8) 0.59696(19) 0.16287(8) 0.0135(3) Uani 1 1 d . . .
C9 C -0.27036(9) 0.4659(2) 0.14504(9) 0.0191(4) Uani 1 1 d . . .
H9 H -0.2549 0.3817 0.122 0.023 Uiso 1 1 calc R . .
C10 C -0.33694(10) 0.4577(2) 0.16078(9) 0.0223(4) Uani 1 1 d . . .
H10 H -0.3669 0.3678 0.1488 0.027 Uiso 1 1 calc R . .
C11 C -0.35955(10) 0.5804(2) 0.19383(10) 0.0249(4) Uani 1 1 d . . .
H11 H -0.4053 0.5756 0.2042 0.03 Uiso 1 1 calc R . .
C12 C -0.31576(11) 0.7101(2) 0.21182(10) 0.0300(4) Uani 1 1 d . . .
H12 H -0.3315 0.7942 0.2346 0.036 Uiso 1 1 calc R . .
C13 C -0.24886(10) 0.7187(2) 0.19694(9) 0.0227(4) Uani 1 1 d . . .
H13 H -0.2187 0.8079 0.2101 0.027 Uiso 1 1 calc R . .
C14 C -0.16415(9) 0.2338(2) 0.06245(9) 0.0184(4) Uani 1 1 d . . .
C15 C -0.20690(10) 0.2965(2) 0.00307(9) 0.0233(4) Uani 1 1 d . . .
H15 H -0.1879 0.3743 -0.0206 0.028 Uiso 1 1 calc R . .
C16 C -0.27780(11) 0.2435(3) -0.02118(11) 0.0344(5) Uani 1 1 d . . .
H16 H -0.3079 0.286 -0.0616 0.041 Uiso 1 1 calc R . .
C17 C -0.30482(11) 0.1298(3) 0.01290(13) 0.0415(6) Uani 1 1 d . . .
H17 H -0.3538 0.0958 -0.0035 0.05 Uiso 1 1 calc R . .
C18 C -0.26109(11) 0.0645(2) 0.07098(13) 0.0381(5) Uani 1 1 d . . .
H18 H -0.2797 -0.0164 0.0934 0.046 Uiso 1 1 calc R . .
C19 C -0.19030(10) 0.1168(2) 0.09653(11) 0.0266(4) Uani 1 1 d . . .
H19 H -0.1602 0.0733 0.1367 0.032 Uiso 1 1 calc R . .
C20 C 0.07296(10) 0.8597(2) 0.10383(9) 0.0214(4) Uani 1 1 d . . .
H20A H 0.0566 0.823 0.0572 0.032 Uiso 1 1 calc R . .
H20B H 0.1176 0.9215 0.1095 0.032 Uiso 1 1 calc R . .
H20C H 0.0349 0.9247 0.1143 0.032 Uiso 1 1 calc R . .
C21 C 0.08801(8) 0.7218(2) 0.15040(9) 0.0163(3) Uani 1 1 d . . .
C22 C 0.08253(8) 0.56895(19) 0.12705(8) 0.0150(3) Uani 1 1 d . . .
H22 H 0.0564 0.5485 0.079 0.018 Uiso 1 1 calc R . .
C23 C 0.09435(8) 0.44149(19) 0.17363(8) 0.0139(3) Uani 1 1 d . . .
H23 H 0.0803 0.3336 0.1563 0.017 Uiso 1 1 calc R . .
C24 C 0.12012(8) 0.4644(2) 0.24377(8) 0.0149(3) Uani 1 1 d . . .
C25 C 0.14571(9) 0.3320(2) 0.29278(9) 0.0184(4) Uani 1 1 d . . .
H25 H 0.1371 0.363 0.3369 0.022 Uiso 1 1 calc R . .
C26 C 0.22793(10) 0.3130(3) 0.30285(11) 0.0333(5) Uani 1 1 d . . .
H26A H 0.2377 0.2825 0.2602 0.05 Uiso 1 1 calc R . .
H26B H 0.2463 0.232 0.3367 0.05 Uiso 1 1 calc R . .
H26C H 0.2524 0.4123 0.3181 0.05 Uiso 1 1 calc R . .
C27 C 0.10659(11) 0.1783(2) 0.27150(10) 0.0295(4) Uani 1 1 d . . .
H27A H 0.0539 0.1944 0.2623 0.044 Uiso 1 1 calc R . .
H27B H 0.1222 0.1014 0.3077 0.044 Uiso 1 1 calc R . .
H27C H 0.1184 0.1398 0.2308 0.044 Uiso 1 1 calc R . .
C28 C 0.12547(8) 0.6219(2) 0.26729(9) 0.0154(3) Uani 1 1 d . . .
H28 H 0.1343 0.6425 0.3166 0.018 Uiso 1 1 calc R . .
C29 C 0.10623(8) 0.7470(2) 0.22170(9) 0.0165(3) Uani 1 1 d . . .
H29 H 0.1012 0.8543 0.2393 0.02 Uiso 1 1 calc R . .
C30 C 0.01724(9) 0.6881(2) 0.37691(8) 0.0195(4) Uani 1 1 d . . .
C31 C 0.03286(10) 0.6429(3) 0.44449(9) 0.0285(4) Uani 1 1 d . . .
H31 H 0.026 0.537 0.4552 0.034 Uiso 1 1 calc R . .
C32 C 0.05816(11) 0.7496(3) 0.49627(10) 0.0387(6) Uani 1 1 d . . .
H32 H 0.0687 0.7159 0.5417 0.046 Uiso 1 1 calc R . .
C33 C 0.06789(10) 0.9038(3) 0.48180(11) 0.0371(6) Uani 1 1 d . . .
H33 H 0.0848 0.9767 0.5172 0.045 Uiso 1 1 calc R . .
C34 C 0.05302(10) 0.9526(3) 0.41560(10) 0.0306(5) Uani 1 1 d . . .
H34 H 0.0595 1.0591 0.4054 0.037 Uiso 1 1 calc R . .
C35 C 0.02848(9) 0.8445(2) 0.36390(9) 0.0224(4) Uani 1 1 d . . .
H35 H 0.0192 0.8786 0.3186 0.027 Uiso 1 1 calc R . .
H100 H 0.0039(11) 0.392(2) 0.3393(11) 0.031(6) Uiso 1 1 d . . .
H101 H -0.0951(10) 0.538(2) 0.2984(9) 0.021(5) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C28 2.1763(16) . ?
Ru1 C23 2.1881(15) . ?
Ru1 C29 2.1920(16) . ?
Ru1 C24 2.2028(16) . ?
Ru1 C1 2.2085(15) . ?
Ru1 C22 2.3434(16) . ?
Ru1 C21 2.3544(16) . ?
Ru1 Si1 2.3547(5) . ?
Ru1 S1 2.4237(4) . ?
S1 P1 2.0062(6) . ?
P1 C1 1.7998(16) . ?
P1 C2 1.8042(16) . ?
P1 C8 1.8077(16) . ?
Si1 C30 1.9016(18) . ?
O1 S2 1.4403(12) . ?
C1 S2 1.7624(16) . ?
S2 O2 1.4388(13) . ?
S2 C14 1.7748(17) . ?
C2 C3 1.388(2) . ?
C2 C7 1.397(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.382(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.377(2) . ?
C8 C13 1.387(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.388(2) . ?
C10 C11 1.380(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.386(3) . ?
C14 C19 1.387(3) . ?
C14 C15 1.387(2) . ?
C15 C16 1.386(3) . ?
C16 C17 1.375(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.385(3) . ?
C20 C21 1.500(2) . ?
C21 C22 1.388(2) . ?
C21 C29 1.434(2) . ?
C22 C23 1.431(2) . ?
C23 C24 1.413(2) . ?
C24 C28 1.426(2) . ?
C24 C25 1.510(2) . ?
C25 C27 1.517(3) . ?
C25 C26 1.531(2) . ?
C28 C29 1.407(2) . ?
C30 C35 1.391(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.375(4) . ?
C33 C34 1.383(3) . ?
C34 C35 1.395(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Ru1 C23 67.35(6) . . ?
C28 Ru1 C29 37.59(6) . . ?
C23 Ru1 C29 78.86(6) . . ?
C28 Ru1 C24 38.01(6) . . ?
C23 Ru1 C24 37.53(6) . . ?
C29 Ru1 C24 68.10(6) . . ?
C28 Ru1 C1 156.46(6) . . ?
C23 Ru1 C1 98.67(6) . . ?
C29 Ru1 C1 162.30(6) . . ?
C24 Ru1 C1 120.10(6) . . ?
C28 Ru1 C22 77.29(6) . . ?
C23 Ru1 C22 36.60(6) . . ?
C29 Ru1 C22 64.44(6) . . ?
C24 Ru1 C22 66.29(6) . . ?
C1 Ru1 C22 103.15(6) . . ?
C28 Ru1 C21 66.17(6) . . ?
C23 Ru1 C21 64.91(6) . . ?
C29 Ru1 C21 36.56(6) . . ?
C24 Ru1 C21 78.39(6) . . ?
C1 Ru1 C21 126.59(6) . . ?
C22 Ru1 C21 34.36(6) . . ?
C28 Ru1 Si1 87.72(5) . . ?
C23 Ru1 Si1 123.46(4) . . ?
C29 Ru1 Si1 111.41(5) . . ?
C24 Ru1 Si1 92.74(4) . . ?
C1 Ru1 Si1 84.72(4) . . ?
C22 Ru1 Si1 158.88(4) . . ?
C21 Ru1 Si1 147.80(4) . . ?
C28 Ru1 S1 121.78(5) . . ?
C23 Ru1 S1 153.62(4) . . ?
C29 Ru1 S1 95.05(5) . . ?
C24 Ru1 S1 159.71(5) . . ?
C1 Ru1 S1 79.32(4) . . ?
C22 Ru1 S1 117.76(4) . . ?
C21 Ru1 S1 94.92(4) . . ?
Si1 Ru1 S1 82.755(16) . . ?
P1 S1 Ru1 82.731(18) . . ?
C1 P1 C2 115.39(7) . . ?
C1 P1 C8 112.55(7) . . ?
C2 P1 C8 105.67(7) . . ?
C1 P1 S1 102.02(5) . . ?
C2 P1 S1 109.22(6) . . ?
C8 P1 S1 112.11(6) . . ?
C30 Si1 Ru1 115.34(6) . . ?
S2 C1 P1 121.71(9) . . ?
S2 C1 Ru1 115.91(8) . . ?
P1 C1 Ru1 93.98(7) . . ?
O2 S2 O1 118.49(7) . . ?
O2 S2 C1 110.89(7) . . ?
O1 S2 C1 106.32(7) . . ?
O2 S2 C14 106.99(8) . . ?
O1 S2 C14 106.66(8) . . ?
C1 S2 C14 106.90(8) . . ?
C3 C2 C7 119.60(15) . . ?
C3 C2 P1 121.96(12) . . ?
C7 C2 P1 118.27(12) . . ?
C4 C3 C2 120.08(16) . . ?
C5 C4 C3 119.91(17) . . ?
C4 C5 C6 120.27(16) . . ?
C7 C6 C5 120.08(16) . . ?
C6 C7 C2 120.06(16) . . ?
C13 C8 C9 119.44(15) . . ?
C13 C8 P1 118.74(13) . . ?
C9 C8 P1 121.75(13) . . ?
C10 C9 C8 120.27(16) . . ?
C11 C10 C9 119.85(17) . . ?
C12 C11 C10 120.03(17) . . ?
C11 C12 C13 120.58(18) . . ?
C12 C13 C8 119.82(17) . . ?
C19 C14 C15 121.34(17) . . ?
C19 C14 S2 119.11(14) . . ?
C15 C14 S2 119.47(14) . . ?
C16 C15 C14 118.83(19) . . ?
C17 C16 C15 120.3(2) . . ?
C16 C17 C18 120.43(19) . . ?
C17 C18 C19 120.2(2) . . ?
C18 C19 C14 118.81(19) . . ?
C22 C21 C29 118.18(15) . . ?
C22 C21 C20 122.33(16) . . ?
C29 C21 C20 119.46(15) . . ?
C22 C21 Ru1 72.39(9) . . ?
C29 C21 Ru1 65.55(9) . . ?
C20 C21 Ru1 132.18(11) . . ?
C21 C22 C23 120.08(15) . . ?
C21 C22 Ru1 73.25(9) . . ?
C23 C22 Ru1 65.78(9) . . ?
C24 C23 C22 122.15(15) . . ?
C24 C23 Ru1 71.80(9) . . ?
C22 C23 Ru1 77.62(9) . . ?
C23 C24 C28 116.94(15) . . ?
C23 C24 C25 123.02(15) . . ?
C28 C24 C25 119.93(15) . . ?
C23 C24 Ru1 70.67(9) . . ?
C28 C24 Ru1 69.99(9) . . ?
C25 C24 Ru1 133.14(11) . . ?
C24 C25 C27 114.09(14) . . ?
C24 C25 C26 108.01(15) . . ?
C27 C25 C26 110.70(16) . . ?
C29 C28 C24 120.54(15) . . ?
C29 C28 Ru1 71.81(9) . . ?
C24 C28 Ru1 72.00(9) . . ?
C28 C29 C21 121.37(15) . . ?
C28 C29 Ru1 70.60(9) . . ?
C21 C29 Ru1 77.89(9) . . ?
C35 C30 C31 116.97(17) . . ?
C35 C30 Si1 122.92(13) . . ?
C31 C30 Si1 120.11(15) . . ?
C32 C31 C30 121.5(2) . . ?
C33 C32 C31 120.1(2) . . ?
C32 C33 C34 119.92(19) . . ?
C33 C34 C35 119.6(2) . . ?
C30 C35 C34 121.82(19) . . ?

