# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2003



data_global

_journal_name_full               Chem.Commun.



_journal_coden_Cambridge         0182



loop_

_publ_author_name

S.Lachaize

S.Sabo-Etienne

B.Donnadieu

B.Chaudret



_publ_contact_letter             

;

Please consider this CIF submission for publication 

in Chemical Communications

;



_publ_contact_author_name        'Dr Sylviane Sabo-Etienne'

_publ_contact_author_address     

;

Laboratoire de Chimie de Coordination

UPR-CNRS 8241

205, route de Narbonne

31077 Toulouse cedex, France                                               

;

_publ_contact_author_email       sabo@lcc-toulouse.fr



#=============================================================================

# 2. TITLE AND AUTHOR LIST

_publ_section_title              

;

Silylation of ethylene with chlorosilanes catalysed

by ruthenium complexes. Mechanistic impilcations

;



#==============================================================================

_publ_section_references         

;

Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., 

Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic

solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.



DIFABS - N. Walker and  D. Stuart, Acta Crystallogr

., Sect A 1983, 39, 158-166.



Farrugia, L. J., ORTEP3 for Windows, J. Appl. Crystallogr. 1997, 30, 565.



Sheldrick, G. M. (1997). SHELXL97. Program for the refinement

of Crystal Structures. University of Göttingen, Germany.  



Stoe, IPDS Manual. Version 2.75. Stoe & Cie, Darmstadt,1996,

Germany.



Stoe, X-RED, Data Reduction for STADI4 and IPDS, 

Revision 1.08. Stoe & Cie, Darmstadt, 1996, Germany.

;



#****************************************************************************

data_(9)

_database_code_CSD               196547



_audit_creation_method           SHELXL-97

_chemical_name_systematic        

;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C38 H71 Cl P2 Ru Si'

_chemical_formula_sum            'C38 H71 Cl P2 Ru Si'

_chemical_formula_weight         754.50



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'

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'

Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   'P -1'



loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'

'-x, -y, -z'



_cell_length_a                   10.702(5)

_cell_length_b                   10.739(5)

_cell_length_c                   18.617(5)

_cell_angle_alpha                90.882(5)

_cell_angle_beta                 91.127(5)

_cell_angle_gamma                112.928(5)

_cell_volume                     1969.6(14)

_cell_formula_units_Z            2

_cell_measurement_temperature    180(2)

_cell_measurement_reflns_used    5000

_cell_measurement_theta_min      2.1

_cell_measurement_theta_max      26.0



_exptl_crystal_description       parallelepiped

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.50

_exptl_crystal_size_mid          0.50

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.272

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    0.602

_exptl_absorpt_correction_type   semi-empirical

_exptl_absorpt_correction_T_min  0.55

_exptl_absorpt_correction_T_max  0.86



_exptl_special_details           

;

The data were collected on a Stoe Imaging Plate Diffraction

System (IPDS). The crystal-to-detector distance was 70 mm. 166 frames

(3 min per frame) were obtained with 0 < φ < 249.0° and with the crystals

rotated through 1.5° in φ. Coverage of the unique set was over 92.0%

complete to at least 26.07°. Crystal decay was monitored by measuring 200

reflexions per frame.

;



_diffrn_ambient_temperature      180(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'Stoe IPDS'

_diffrn_measurement_method       φ

_diffrn_standards_number         200

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  'every frame'

_diffrn_standards_decay_%        <0.1

_diffrn_reflns_number            19343

_diffrn_reflns_av_R_equivalents  0.0305

_diffrn_reflns_av_sigmaI/netI    0.0251

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         2.31

_diffrn_reflns_theta_max         26.07

_reflns_number_total             7182

_reflns_number_gt                6362

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'

_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'

_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_computing-corr_abs              DIFABS

_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.

Once the model defined : -Si(CH3)2Cl shows a statistic disorders,

consequently it was refined using the available tools include in

the SHELXS software.Occupancies and U[iso] factors were refined

using a free variable and then values of occupancies were fixed

after convergence, no restraints on interatomics distances and angles

and anisotropics thermals parameters restraints were used

during the refinement. In the last cycles of the refinement

no significant features in final differences maps

were observed in regions around of the disordered model

;



_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)+(0.0407P)²+0.6160P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7182

_refine_ls_number_parameters     415

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0300

_refine_ls_R_factor_gt           0.0253

_refine_ls_wR_factor_ref         0.0666

_refine_ls_wR_factor_gt          0.0645

_refine_ls_goodness_of_fit_ref   1.027

_refine_ls_restrained_S_all      1.027

_refine_ls_shift/su_max          0.060

_refine_ls_shift/su_mean         0.003



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

C1 C 0.9511(2) 0.49933(19) 0.78270(10) 0.0291(4) Uani 1 1 d . . .

H1A H 0.9432 0.4515 0.8260 0.035 Uiso 1 1 calc R . .

C2 C 0.8823(2) 0.58535(19) 0.77307(11) 0.0314(4) Uani 1 1 d . . .

H2A H 0.8689 0.6369 0.8118 0.038 Uiso 1 1 calc R . .

C3 C 0.8337(2) 0.59142(18) 0.70244(11) 0.0287(4) Uani 1 1 d . . .

H3 H 0.7487 0.5983 0.6942 0.034 Uiso 1 1 calc R . .

C4 C 0.9211(2) 0.58660(18) 0.64048(10) 0.0279(4) Uani 1 1 d . . .

H4A H 1.0011 0.6732 0.6389 0.034 Uiso 1 1 calc R . .

H4B H 0.8686 0.5744 0.5947 0.034 Uiso 1 1 calc R . .

C5 C 0.9683(2) 0.47059(18) 0.64868(10) 0.0240(4) Uani 1 1 d . A .

H5 H 1.0272 0.4657 0.6086 0.029 Uiso 1 1 calc R . .

C6 C 1.0389(2) 0.48351(19) 0.72266(10) 0.0282(4) Uani 1 1 d . . .

H6A H 1.0586 0.4020 0.7308 0.034 Uiso 1 1 calc R . .

H6B H 1.1263 0.5630 0.7236 0.034 Uiso 1 1 calc R . .

C11 C 0.3638(2) 0.3499(2) 0.76777(12) 0.0314(4) Uani 1 1 d . A .

H11A H 0.3688 0.3359 0.8195 0.047 Uiso 1 1 calc R . .

H11B H 0.3283 0.2621 0.7421 0.047 Uiso 1 1 calc R . .

H11C H 0.3034 0.3973 0.7586 0.047 Uiso 1 1 calc R . .

C111 C 0.77036(19) 0.11028(18) 0.84976(10) 0.0238(4) Uani 1 1 d . A .

H111 H 0.7460 0.0475 0.8068 0.029 Uiso 1 1 calc R . .

C112 C 0.9231(2) 0.1887(2) 0.84778(11) 0.0310(4) Uani 1 1 d . . .

H11D H 0.9549 0.2445 0.8924 0.037 Uiso 1 1 calc R . .

H11E H 0.9447 0.2502 0.8066 0.037 Uiso 1 1 calc R . .

C113 C 0.9975(3) 0.0928(3) 0.84058(13) 0.0435(6) Uani 1 1 d . . .

H11F H 0.9695 0.0403 0.7947 0.052 Uiso 1 1 calc R . .

H11G H 1.0966 0.1461 0.8399 0.052 Uiso 1 1 calc R . .

C114 C 0.9651(2) -0.0037(3) 0.90313(14) 0.0452(6) Uani 1 1 d . . .

H11H H 1.0073 -0.0699 0.8954 0.054 Uiso 1 1 calc R . .

H11I H 1.0046 0.0482 0.9482 0.054 Uiso 1 1 calc R . .

C115 C 0.8142(3) -0.0781(2) 0.91059(16) 0.0465(6) Uani 1 1 d . . .

H11J H 0.7968 -0.1331 0.9543 0.056 Uiso 1 1 calc R . .

H11K H 0.7769 -0.1403 0.8686 0.056 Uiso 1 1 calc R . .

C116 C 0.7417(2) 0.0194(2) 0.91565(14) 0.0399(5) Uani 1 1 d . . .

H11L H 0.7730 0.0764 0.9599 0.048 Uiso 1 1 calc R . .

H11M H 0.6427 -0.0329 0.9186 0.048 Uiso 1 1 calc R . .

C121 C 0.48982(19) 0.08982(17) 0.82591(9) 0.0218(4) Uani 1 1 d . A .

H121 H 0.4349 0.1461 0.8195 0.026 Uiso 1 1 calc R . .

C122 C 0.4672(2) 0.00873(19) 0.75512(11) 0.0296(4) Uani 1 1 d . . .

H12D H 0.5066 -0.0605 0.7595 0.035 Uiso 1 1 calc R . .

H12E H 0.5139 0.0699 0.7162 0.035 Uiso 1 1 calc R . .

C123 C 0.3154(2) -0.0604(2) 0.73619(12) 0.0407(5) Uani 1 1 d . . .

H12F H 0.2784 0.0094 0.7270 0.049 Uiso 1 1 calc R . .

H12G H 0.3025 -0.1161 0.6917 0.049 Uiso 1 1 calc R . .

C124 C 0.2378(2) -0.1499(2) 0.79666(14) 0.0440(6) Uani 1 1 d . . .

H12H H 0.1392 -0.1853 0.7850 0.053 Uiso 1 1 calc R . .

H12I H 0.2647 -0.2279 0.8009 0.053 Uiso 1 1 calc R . .

C125 C 0.2664(2) -0.0714(2) 0.86791(12) 0.0354(5) Uani 1 1 d . . .

H12J H 0.2194 -0.1330 0.9066 0.042 Uiso 1 1 calc R . .

H12K H 0.2304 0.0006 0.8654 0.042 Uiso 1 1 calc R . .

C126 C 0.4182(2) -0.00804(19) 0.88558(11) 0.0287(4) Uani 1 1 d . . .

H12L H 0.4546 -0.0796 0.8891 0.034 Uiso 1 1 calc R . .

H12M H 0.4349 0.0415 0.9324 0.034 Uiso 1 1 calc R . .

C131 C 0.6628(2) 0.27651(18) 0.93403(10) 0.0250(4) Uani 1 1 d . A .

H131 H 0.6489 0.1984 0.9659 0.030 Uiso 1 1 calc R . .

C132 C 0.5480(2) 0.3240(2) 0.94817(10) 0.0286(4) Uani 1 1 d . . .

H13A H 0.4600 0.2514 0.9337 0.034 Uiso 1 1 calc R . .

H13B H 0.5603 0.4040 0.9190 0.034 Uiso 1 1 calc R . .

C133 C 0.5470(3) 0.3607(2) 1.02803(11) 0.0350(5) Uani 1 1 d . . .

H13C H 0.4732 0.3928 1.0360 0.042 Uiso 1 1 calc R . .

H13D H 0.5286 0.2790 1.0568 0.042 Uiso 1 1 calc R . .

C134 C 0.6818(3) 0.4703(2) 1.05306(12) 0.0419(6) Uani 1 1 d . . .

H13E H 0.6948 0.5555 1.0287 0.050 Uiso 1 1 calc R . .

H13F H 0.6803 0.4867 1.1055 0.050 Uiso 1 1 calc R . .

C135 C 0.7987(3) 0.4298(2) 1.03685(11) 0.0398(5) Uani 1 1 d . . .

H13G H 0.7931 0.3528 1.0670 0.048 Uiso 1 1 calc R . .

H13H H 0.8853 0.5064 1.0494 0.048 Uiso 1 1 calc R . .

C136 C 0.7984(2) 0.3895(2) 0.95759(11) 0.0331(5) Uani 1 1 d . . .

H13I H 0.8729 0.3583 0.9499 0.040 Uiso 1 1 calc R . .

H13J H 0.8149 0.4694 0.9276 0.040 Uiso 1 1 calc R . .

C211 C 0.8787(2) 0.17722(18) 0.65183(10) 0.0234(4) Uani 1 1 d . A .

H211 H 0.9055 0.1693 0.7028 0.028 Uiso 1 1 calc R . .

C212 C 1.0064(2) 0.2024(2) 0.60854(11) 0.0308(4) Uani 1 1 d . . .

H21A H 0.9855 0.2072 0.5569 0.037 Uiso 1 1 calc R . .

H21B H 1.0783 0.2901 0.6240 0.037 Uiso 1 1 calc R . .

C213 C 1.0573(3) 0.0892(2) 0.61958(14) 0.0403(5) Uani 1 1 d . . .

H21C H 1.1366 0.1048 0.5892 0.048 Uiso 1 1 calc R . .

H21D H 1.0872 0.0909 0.6704 0.048 Uiso 1 1 calc R . .

C214 C 0.9475(3) -0.0490(2) 0.60061(15) 0.0460(6) Uani 1 1 d . . .

H21E H 0.9258 -0.0546 0.5484 0.055 Uiso 1 1 calc R . .

H21F H 0.9820 -0.1199 0.6116 0.055 Uiso 1 1 calc R . .

C215 C 0.8190(2) -0.0751(2) 0.64195(13) 0.0366(5) Uani 1 1 d . . .

H21G H 0.8375 -0.0817 0.6938 0.044 Uiso 1 1 calc R . .

H21H H 0.7476 -0.1623 0.6253 0.044 Uiso 1 1 calc R . .

C216 C 0.7686(2) 0.03865(18) 0.63103(11) 0.0280(4) Uani 1 1 d . . .

H21I H 0.6881 0.0222 0.6606 0.034 Uiso 1 1 calc R . .

H21J H 0.7408 0.0385 0.5800 0.034 Uiso 1 1 calc R . .

C221 C 0.71853(19) 0.30665(18) 0.56755(9) 0.0231(4) Uani 1 1 d . A .

H221 H 0.7063 0.3943 0.5662 0.028 Uiso 1 1 calc R . .

C222 C 0.7932(2) 0.30313(19) 0.49870(9) 0.0262(4) Uani 1 1 d . . .

H22A H 0.8036 0.2157 0.4944 0.031 Uiso 1 1 calc R . .

H22B H 0.8849 0.3764 0.5010 0.031 Uiso 1 1 calc R . .

C223 C 0.7140(2) 0.3208(2) 0.43281(10) 0.0308(4) Uani 1 1 d . . .

H22C H 0.7104 0.4115 0.4353 0.037 Uiso 1 1 calc R . .

H22D H 0.7618 0.3149 0.3887 0.037 Uiso 1 1 calc R . .

C224 C 0.5700(2) 0.2131(2) 0.42882(10) 0.0314(4) Uani 1 1 d . . .

H22E H 0.5201 0.2295 0.3871 0.038 Uiso 1 1 calc R . .

H22F H 0.5732 0.1228 0.4218 0.038 Uiso 1 1 calc R . .

C225 C 0.4955(2) 0.2153(2) 0.49728(10) 0.0307(4) Uani 1 1 d . . .

H22G H 0.4040 0.1417 0.4946 0.037 Uiso 1 1 calc R . .

H22H H 0.4844 0.3024 0.5017 0.037 Uiso 1 1 calc R . .

C226 C 0.5736(2) 0.19756(19) 0.56372(10) 0.0262(4) Uani 1 1 d . . .

H22I H 0.5774 0.1069 0.5616 0.031 Uiso 1 1 calc R . .

H22J H 0.5254 0.2038 0.6076 0.031 Uiso 1 1 calc R . .

Cl1A Cl 0.5737(4) 0.6478(4) 0.77994(14) 0.0407(5) Uani 0.530(6) 1 d P A 1

C1A C 0.492(2) 0.475(2) 0.6372(9) 0.075(9) Uani 0.530(6) 1 d P A 1

HAA H 0.4504 0.3859 0.6137 0.090 Uiso 0.530(6) 1 calc PR A 1

HAB H 0.5736 0.5305 0.6114 0.090 Uiso 0.530(6) 1 calc PR A 1

HAC H 0.4275 0.5195 0.6365 0.090 Uiso 0.530(6) 1 calc PR A 1

Cl1B Cl 0.5095(5) 0.4910(5) 0.6261(3) 0.0457(7) Uani 0.470(6) 1 d P A 2

C1B C 0.563(2) 0.6283(19) 0.7773(11) 0.080(10) Uani 0.470(6) 1 d P A 2

HBA H 0.4759 0.6236 0.7947 0.096 Uiso 0.470(6) 1 calc PR A 2

HBC H 0.5962 0.6984 0.7412 0.096 Uiso 0.470(6) 1 calc PR A 2

HBD H 0.6293 0.6503 0.8176 0.096 Uiso 0.470(6) 1 calc PR A 2

Si1 Si 0.54175(6) 0.45638(5) 0.73479(3) 0.02771(12) Uani 1 1 d . . .

P1 P 0.66710(5) 0.21585(4) 0.83988(2) 0.01901(10) Uani 1 1 d . . .

P2 P 0.81273(5) 0.31522(4) 0.65352(2) 0.01958(10) Uani 1 1 d . . .

Ru1 Ru 0.723065(15) 0.387499(13) 0.753920(7) 0.01954(6) Uani 1 1 d . A .

H1 H 0.583(2) 0.302(2) 0.7149(12) 0.034(6) Uiso 1 1 d . . .

H2 H 0.655(3) 0.441(3) 0.8177(14) 0.046(7) Uiso 1 1 d . . .






_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

C1 C2 1.399(3) . ?

C1 C6 1.523(3) . ?

C1 Ru1 2.309(2) . ?

C1 H1A 0.9500 . ?

C2 C3 1.416(3) . ?

C2 Ru1 2.163(2) . ?

C2 H2A 0.9500 . ?

C3 C4 1.513(3) . ?

C3 Ru1 2.281(2) . ?

C3 H3 0.9500 . ?

C4 C5 1.524(3) . ?

C4 H4A 0.9900 . ?

C4 H4B 0.9900 . ?

C5 C6 1.535(3) . ?

C5 P2 1.8467(19) . ?

C5 H5 1.0000 . ?

C6 H6A 0.9900 . ?

C6 H6B 0.9900 . ?

C11 Si1 1.919(2) . ?

C11 H11A 0.9800 . ?

C11 H11B 0.9800 . ?

C11 H11C 0.9800 . ?

C111 C112 1.521(3) . ?

C111 C116 1.540(3) . ?

C111 P1 1.875(2) . ?

C111 H111 1.0000 . ?

C112 C113 1.533(3) . ?

C112 H11D 0.9900 . ?

C112 H11E 0.9900 . ?

C113 C114 1.524(3) . ?

C113 H11F 0.9900 . ?

C113 H11G 0.9900 . ?

C114 C115 1.508(4) . ?

C114 H11H 0.9900 . ?

C114 H11I 0.9900 . ?

C115 C116 1.529(3) . ?

C115 H11J 0.9900 . ?

C115 H11K 0.9900 . ?

C116 H11L 0.9900 . ?

C116 H11M 0.9900 . ?

C121 C122 1.530(3) . ?

C121 C126 1.539(2) . ?

C121 P1 1.862(2) . ?

C121 H121 1.0000 . ?

C122 C123 1.532(3) . ?

C122 H12D 0.9900 . ?

C122 H12E 0.9900 . ?

C123 C124 1.526(3) . ?

C123 H12F 0.9900 . ?

C123 H12G 0.9900 . ?

C124 C125 1.521(3) . ?

C124 H12H 0.9900 . ?

C124 H12I 0.9900 . ?

C125 C126 1.524(3) . ?

C125 H12J 0.9900 . ?

C125 H12K 0.9900 . ?

C126 H12L 0.9900 . ?

C126 H12M 0.9900 . ?

C131 C132 1.528(3) . ?

C131 C136 1.535(3) . ?

C131 P1 1.8683(19) . ?

C131 H131 1.0000 . ?

C132 C133 1.534(3) . ?

C132 H13A 0.9900 . ?

C132 H13B 0.9900 . ?

C133 C134 1.523(3) . ?

C133 H13C 0.9900 . ?

C133 H13D 0.9900 . ?

C134 C135 1.510(4) . ?

C134 H13E 0.9900 . ?

C134 H13F 0.9900 . ?

C135 C136 1.531(3) . ?

C135 H13G 0.9900 . ?

C135 H13H 0.9900 . ?

C136 H13I 0.9900 . ?

C136 H13J 0.9900 . ?

C211 C216 1.533(3) . ?

C211 C212 1.534(3) . ?

C211 P2 1.873(2) . ?

C211 H211 1.0000 . ?

C212 C213 1.529(3) . ?

C212 H21A 0.9900 . ?

C212 H21B 0.9900 . ?

C213 C214 1.522(4) . ?

C213 H21C 0.9900 . ?

C213 H21D 0.9900 . ?

C214 C215 1.520(4) . ?

C214 H21E 0.9900 . ?

C214 H21F 0.9900 . ?

C215 C216 1.530(3) . ?

C215 H21G 0.9900 . ?

C215 H21H 0.9900 . ?

C216 H21I 0.9900 . ?

C216 H21J 0.9900 . ?

C221 C222 1.531(3) . ?

C221 C226 1.537(3) . ?

C221 P2 1.8564(18) . ?

C221 H221 1.0000 . ?

C222 C223 1.533(3) . ?

C222 H22A 0.9900 . ?

C222 H22B 0.9900 . ?

C223 C224 1.524(3) . ?

C223 H22C 0.9900 . ?

C223 H22D 0.9900 . ?

C224 C225 1.521(3) . ?

C224 H22E 0.9900 . ?

C224 H22F 0.9900 . ?

C225 C226 1.535(3) . ?

C225 H22G 0.9900 . ?

C225 H22H 0.9900 . ?

C226 H22I 0.9900 . ?

C226 H22J 0.9900 . ?

Cl1A Si1 2.107(4) . ?

C1A Si1 1.919(15) . ?

C1A HAA 0.9800 . ?

C1A HAB 0.9800 . ?

C1A HAC 0.9800 . ?

Cl1B Si1 2.110(5) . ?

C1B Si1 1.924(17) . ?

C1B HBA 0.9800 . ?

C1B HBC 0.9800 . ?

C1B HBD 0.9800 . ?

Si1 Ru1 2.3534(11) . ?

Si1 H1 1.91(2) . ?

P1 Ru1 2.3634(8) . ?

P2 Ru1 2.3714(7) . ?

Ru1 H1 1.57(2) . ?

Ru1 H2 1.62(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

C2 C1 C6 118.97(17) . . ?

C2 C1 Ru1 66.16(12) . . ?

C6 C1 Ru1 111.29(12) . . ?

C2 C1 H1A 120.5 . . ?

C6 C1 H1A 120.5 . . ?

Ru1 C1 H1A 92.3 . . ?

C1 C2 C3 116.47(18) . . ?

C1 C2 Ru1 77.56(12) . . ?

C3 C2 Ru1 76.03(11) . . ?

C1 C2 H2A 121.8 . . ?

C3 C2 H2A 121.8 . . ?

Ru1 C2 H2A 115.7 . . ?

C2 C3 C4 117.97(19) . . ?

C2 C3 Ru1 66.92(10) . . ?

C4 C3 Ru1 114.08(12) . . ?

C2 C3 H3 121.0 . . ?

C4 C3 H3 121.0 . . ?

Ru1 C3 H3 89.1 . . ?

C3 C4 C5 110.62(15) . . ?

C3 C4 H4A 109.5 . . ?

C5 C4 H4A 109.5 . . ?

C3 C4 H4B 109.5 . . ?

C5 C4 H4B 109.5 . . ?

H4A C4 H4B 108.1 . . ?

C4 C5 C6 109.16(16) . . ?

C4 C5 P2 106.12(14) . . ?

C6 C5 P2 104.40(12) . . ?

C4 C5 H5 112.2 . . ?

C6 C5 H5 112.2 . . ?

P2 C5 H5 112.2 . . ?

C1 C6 C5 111.51(17) . . ?

C1 C6 H6A 109.3 . . ?

C5 C6 H6A 109.3 . . ?

C1 C6 H6B 109.3 . . ?

C5 C6 H6B 109.3 . . ?

H6A C6 H6B 108.0 . . ?

Si1 C11 H11A 109.5 . . ?

Si1 C11 H11B 109.5 . . ?

H11A C11 H11B 109.5 . . ?

Si1 C11 H11C 109.5 . . ?

H11A C11 H11C 109.5 . . ?

H11B C11 H11C 109.5 . . ?

C112 C111 C116 107.45(15) . . ?

C112 C111 P1 114.80(13) . . ?

C116 C111 P1 116.26(15) . . ?

C112 C111 H111 105.8 . . ?

C116 C111 H111 105.8 . . ?

P1 C111 H111 105.8 . . ?

C111 C112 C113 111.12(18) . . ?

C111 C112 H11D 109.4 . . ?

C113 C112 H11D 109.4 . . ?

C111 C112 H11E 109.4 . . ?

C113 C112 H11E 109.4 . . ?

H11D C112 H11E 108.0 . . ?

C114 C113 C112 110.39(19) . . ?

C114 C113 H11F 109.6 . . ?

C112 C113 H11F 109.6 . . ?

C114 C113 H11G 109.6 . . ?

C112 C113 H11G 109.6 . . ?

H11F C113 H11G 108.1 . . ?

C115 C114 C113 111.56(19) . . ?

C115 C114 H11H 109.3 . . ?

C113 C114 H11H 109.3 . . ?

C115 C114 H11I 109.3 . . ?

C113 C114 H11I 109.3 . . ?

H11H C114 H11I 108.0 . . ?

C114 C115 C116 111.6(2) . . ?

C114 C115 H11J 109.3 . . ?

C116 C115 H11J 109.3 . . ?

C114 C115 H11K 109.3 . . ?

C116 C115 H11K 109.3 . . ?

H11J C115 H11K 108.0 . . ?

C115 C116 C111 110.8(2) . . ?

C115 C116 H11L 109.5 . . ?

C111 C116 H11L 109.5 . . ?

C115 C116 H11M 109.5 . . ?

C111 C116 H11M 109.5 . . ?

H11L C116 H11M 108.1 . . ?

C122 C121 C126 108.41(15) . . ?

C122 C121 P1 113.30(14) . . ?

C126 C121 P1 120.70(13) . . ?

C122 C121 H121 104.2 . . ?

C126 C121 H121 104.2 . . ?

P1 C121 H121 104.2 . . ?

C121 C122 C123 110.45(17) . . ?

C121 C122 H12D 109.6 . . ?

C123 C122 H12D 109.6 . . ?

C121 C122 H12E 109.6 . . ?

C123 C122 H12E 109.6 . . ?

H12D C122 H12E 108.1 . . ?

C124 C123 C122 111.47(19) . . ?

C124 C123 H12F 109.3 . . ?

C122 C123 H12F 109.3 . . ?

C124 C123 H12G 109.3 . . ?

C122 C123 H12G 109.3 . . ?

H12F C123 H12G 108.0 . . ?

C125 C124 C123 111.10(18) . . ?

C125 C124 H12H 109.4 . . ?

C123 C124 H12H 109.4 . . ?

C125 C124 H12I 109.4 . . ?

C123 C124 H12I 109.4 . . ?

H12H C124 H12I 108.0 . . ?

C124 C125 C126 110.99(19) . . ?

C124 C125 H12J 109.4 . . ?

C126 C125 H12J 109.4 . . ?

C124 C125 H12K 109.4 . . ?

C126 C125 H12K 109.4 . . ?

H12J C125 H12K 108.0 . . ?

C125 C126 C121 109.00(16) . . ?

C125 C126 H12L 109.9 . . ?

C121 C126 H12L 109.9 . . ?

C125 C126 H12M 109.9 . . ?

C121 C126 H12M 109.9 . . ?

H12L C126 H12M 108.3 . . ?

C132 C131 C136 108.93(17) . . ?

C132 C131 P1 114.81(13) . . ?

C136 C131 P1 111.66(14) . . ?

C132 C131 H131 107.0 . . ?

C136 C131 H131 107.0 . . ?

P1 C131 H131 107.0 . . ?

C131 C132 C133 110.47(17) . . ?

C131 C132 H13A 109.6 . . ?

C133 C132 H13A 109.6 . . ?

C131 C132 H13B 109.6 . . ?

C133 C132 H13B 109.6 . . ?

H13A C132 H13B 108.1 . . ?

C134 C133 C132 111.40(19) . . ?

C134 C133 H13C 109.3 . . ?

C132 C133 H13C 109.3 . . ?

C134 C133 H13D 109.3 . . ?

C132 C133 H13D 109.3 . . ?

H13C C133 H13D 108.0 . . ?

C135 C134 C133 111.17(18) . . ?

C135 C134 H13E 109.4 . . ?

C133 C134 H13E 109.4 . . ?

C135 C134 H13F 109.4 . . ?

C133 C134 H13F 109.4 . . ?

H13E C134 H13F 108.0 . . ?

C134 C135 C136 111.94(19) . . ?

C134 C135 H13G 109.2 . . ?

C136 C135 H13G 109.2 . . ?

C134 C135 H13H 109.2 . . ?

C136 C135 H13H 109.2 . . ?

H13G C135 H13H 107.9 . . ?

C135 C136 C131 111.44(19) . . ?

C135 C136 H13I 109.3 . . ?

C131 C136 H13I 109.3 . . ?

C135 C136 H13J 109.3 . . ?

C131 C136 H13J 109.3 . . ?

H13I C136 H13J 108.0 . . ?

C216 C211 C212 110.10(16) . . ?

C216 C211 P2 112.77(14) . . ?

C212 C211 P2 116.84(13) . . ?

C216 C211 H211 105.4 . . ?

C212 C211 H211 105.4 . . ?

P2 C211 H211 105.4 . . ?

C213 C212 C211 110.66(17) . . ?

C213 C212 H21A 109.5 . . ?

C211 C212 H21A 109.5 . . ?

C213 C212 H21B 109.5 . . ?

C211 C212 H21B 109.5 . . ?

H21A C212 H21B 108.1 . . ?

C214 C213 C212 111.6(2) . . ?

C214 C213 H21C 109.3 . . ?

C212 C213 H21C 109.3 . . ?

C214 C213 H21D 109.3 . . ?

C212 C213 H21D 109.3 . . ?

H21C C213 H21D 108.0 . . ?

C215 C214 C213 111.9(2) . . ?

C215 C214 H21E 109.2 . . ?

C213 C214 H21E 109.2 . . ?

C215 C214 H21F 109.2 . . ?

C213 C214 H21F 109.2 . . ?

H21E C214 H21F 107.9 . . ?

C214 C215 C216 110.77(18) . . ?

C214 C215 H21G 109.5 . . ?

C216 C215 H21G 109.5 . . ?

C214 C215 H21H 109.5 . . ?

C216 C215 H21H 109.5 . . ?

H21G C215 H21H 108.1 . . ?

C215 C216 C211 111.60(18) . . ?

C215 C216 H21I 109.3 . . ?

C211 C216 H21I 109.3 . . ?

C215 C216 H21J 109.3 . . ?

C211 C216 H21J 109.3 . . ?

H21I C216 H21J 108.0 . . ?

C222 C221 C226 110.47(15) . . ?

C222 C221 P2 116.32(14) . . ?

C226 C221 P2 114.67(12) . . ?

C222 C221 H221 104.6 . . ?

C226 C221 H221 104.6 . . ?

P2 C221 H221 104.6 . . ?

C221 C222 C223 110.39(17) . . ?

C221 C222 H22A 109.6 . . ?

C223 C222 H22A 109.6 . . ?

C221 C222 H22B 109.6 . . ?

C223 C222 H22B 109.6 . . ?

H22A C222 H22B 108.1 . . ?

C224 C223 C222 111.30(16) . . ?

C224 C223 H22C 109.4 . . ?

C222 C223 H22C 109.4 . . ?

C224 C223 H22D 109.4 . . ?

C222 C223 H22D 109.4 . . ?

H22C C223 H22D 108.0 . . ?

C225 C224 C223 110.74(16) . . ?

C225 C224 H22E 109.5 . . ?

C223 C224 H22E 109.5 . . ?

C225 C224 H22F 109.5 . . ?

C223 C224 H22F 109.5 . . ?

H22E C224 H22F 108.1 . . ?

C224 C225 C226 111.12(17) . . ?

C224 C225 H22G 109.4 . . ?

C226 C225 H22G 109.4 . . ?

C224 C225 H22H 109.4 . . ?

C226 C225 H22H 109.4 . . ?

H22G C225 H22H 108.0 . . ?

C225 C226 C221 110.70(15) . . ?

C225 C226 H22I 109.5 . . ?

C221 C226 H22I 109.5 . . ?

C225 C226 H22J 109.5 . . ?

C221 C226 H22J 109.5 . . ?

H22I C226 H22J 108.1 . . ?

Si1 C1A HAA 109.5 . . ?

Si1 C1A HAB 109.5 . . ?

HAA C1A HAB 109.5 . . ?

Si1 C1A HAC 109.5 . . ?

HAA C1A HAC 109.5 . . ?

HAB C1A HAC 109.5 . . ?

Si1 C1B HBA 109.5 . . ?

Si1 C1B HBC 109.5 . . ?

HBA C1B HBC 109.5 . . ?

Si1 C1B HBD 109.5 . . ?

HBA C1B HBD 109.5 . . ?

HBC C1B HBD 109.5 . . ?

C11 Si1 C1A 98.1(7) . . ?

C11 Si1 C1B 98.9(7) . . ?

C1A Si1 C1B 101.8(8) . . ?

C11 Si1 Cl1A 101.21(13) . . ?

C1A Si1 Cl1A 101.7(6) . . ?

C1B Si1 Cl1A 2.3(8) . . ?

C11 Si1 Cl1B 104.31(18) . . ?

C1A Si1 Cl1B 6.2(8) . . ?

C1B Si1 Cl1B 100.1(6) . . ?

Cl1A Si1 Cl1B 99.73(13) . . ?

C11 Si1 Ru1 120.79(7) . . ?

C1A Si1 Ru1 117.4(6) . . ?

C1B Si1 Ru1 116.1(7) . . ?

Cl1A Si1 Ru1 114.42(10) . . ?

Cl1B Si1 Ru1 113.64(13) . . ?

C11 Si1 H1 93.4(7) . . ?

C1A Si1 H1 94.9(9) . . ?

C1B Si1 H1 157.6(10) . . ?

Cl1A Si1 H1 156.0(7) . . ?

Cl1B Si1 H1 94.8(7) . . ?

Ru1 Si1 H1 41.8(7) . . ?

C121 P1 C131 101.40(9) . . ?

C121 P1 C111 104.15(9) . . ?

C131 P1 C111 102.83(8) . . ?

C121 P1 Ru1 111.59(6) . . ?

C131 P1 Ru1 114.15(7) . . ?

C111 P1 Ru1 120.55(7) . . ?

C5 P2 C221 104.90(8) . . ?

C5 P2 C211 103.22(10) . . ?

C221 P2 C211 108.38(8) . . ?

C5 P2 Ru1 96.03(7) . . ?

C221 P2 Ru1 114.09(7) . . ?

C211 P2 Ru1 126.41(6) . . ?

C2 Ru1 C3 37.05(8) . . ?

C2 Ru1 C1 36.28(8) . . ?

C3 Ru1 C1 62.86(7) . . ?

C2 Ru1 Si1 98.07(7) . . ?

C3 Ru1 Si1 79.56(6) . . ?

C1 Ru1 Si1 134.31(6) . . ?

C2 Ru1 P1 122.40(6) . . ?

C3 Ru1 P1 159.42(5) . . ?

C1 Ru1 P1 99.18(5) . . ?

Si1 Ru1 P1 110.67(3) . . ?

C2 Ru1 P2 99.40(6) . . ?

C3 Ru1 P2 80.64(6) . . ?

C1 Ru1 P2 81.41(6) . . ?

Si1 Ru1 P2 118.71(2) . . ?

P1 Ru1 P2 107.80(3) . . ?

C2 Ru1 H1 146.8(8) . . ?

C3 Ru1 H1 112.7(8) . . ?

C1 Ru1 H1 164.4(9) . . ?

Si1 Ru1 H1 53.8(8) . . ?

P1 Ru1 H1 87.3(8) . . ?

P2 Ru1 H1 83.2(9) . . ?

C2 Ru1 H2 80.9(9) . . ?

C3 Ru1 H2 97.0(9) . . ?

C1 Ru1 H2 101.3(9) . . ?

Si1 Ru1 H2 56.6(9) . . ?

P1 Ru1 H2 75.8(9) . . ?

P2 Ru1 H2 175.2(9) . . ?

H1 Ru1 H2 94.0(13) . . ?



_diffrn_measured_fraction_theta_max 0.920

_diffrn_reflns_theta_full        26.07

_diffrn_measured_fraction_theta_full 0.920

_refine_diff_density_max         0.539

_refine_diff_density_min         -0.556

_refine_diff_density_rms         0.055





