# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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_3a_11srv208
_database_code_depnum_ccdc_archive 'CCDC 893525'
#TrackingRef 'web_deposit_cif_file_0_DmitryYufit_1343152414.2_for_Dalton.cif'

_audit_creation_date             2011-10-20
_audit_creation_method           
;
Olex2 1.1-beta
(compiled 2011.09.28 svn.r2007, GUI svn.r3868)
;




_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C78 H74 P4 Ru Si2'
_chemical_formula_sum            'C78 H74 P4 Ru Si2'
_chemical_formula_weight         1292.50
_chemical_melting_point          ?
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4265(4)
_cell_length_b                   13.5130(5)
_cell_length_c                   14.2919(6)
_cell_angle_alpha                76.253(2)
_cell_angle_beta                 74.292(3)
_cell_angle_gamma                71.596(2)
_cell_volume                     1639.65(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.631
_cell_measurement_theta_min      2.330
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.1898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0692 before and 0.0326 after correction.
The Ratio of minimum to maximum transmission is 0.1940.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 3 sets of \w scans each set at different \f and/or
2\q angles and each scan (30 s exposure) covering -0.300\% degrees in \w.
The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18597
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.50
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6129
_reflns_number_total             8224
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.0000 0.5000 0.01084(9) Uani 1 2 d S . .
P1 P -0.23289(7) 0.13404(5) 0.51697(5) 0.01285(14) Uani 1 1 d . . .
P2 P -0.10052(7) -0.04059(5) 0.38417(5) 0.01314(14) Uani 1 1 d . . .
Si1 Si 0.86669(10) 0.42683(7) -0.11214(7) 0.0281(2) Uani 1 1 d . . .
C1 C 0.1360(3) 0.08077(19) 0.39053(19) 0.0146(5) Uani 1 1 d . . .
C2 C 0.2238(3) 0.1238(2) 0.32999(19) 0.0171(5) Uani 1 1 d . . .
C3 C 0.3335(3) 0.1700(2) 0.2566(2) 0.0196(6) Uani 1 1 d . . .
C4 C 0.3850(3) 0.1416(2) 0.1624(2) 0.0219(6) Uani 1 1 d . . .
C5 C 0.4917(3) 0.1838(2) 0.0913(2) 0.0243(6) Uani 1 1 d . . .
C6 C 0.5489(3) 0.2588(2) 0.1110(2) 0.0247(6) Uani 1 1 d . . .
C7 C 0.5010(3) 0.2858(2) 0.2058(2) 0.0256(6) Uani 1 1 d . . .
C8 C 0.3950(3) 0.2427(2) 0.2766(2) 0.0228(6) Uani 1 1 d . . .
C9 C 0.6532(4) 0.3094(2) 0.0356(2) 0.0304(7) Uani 1 1 d . . .
C10 C 0.7348(4) 0.3533(3) -0.0287(3) 0.0345(8) Uani 1 1 d . . .
C11 C 0.8288(4) 0.5483(3) -0.0597(3) 0.0369(8) Uani 1 1 d . . .
C12 C 0.8353(5) 0.4633(4) -0.2395(3) 0.0389(9) Uani 1 1 d . . .
C13 C 1.0643(4) 0.3413(3) -0.1147(3) 0.0323(7) Uani 1 1 d . . .
C14 C -0.3710(3) 0.0818(2) 0.4863(2) 0.0155(5) Uani 1 1 d . . .
C15 C -0.2978(3) 0.0472(2) 0.3858(2) 0.0171(5) Uani 1 1 d . . .
C21 C -0.2650(3) 0.2634(2) 0.43443(19) 0.0151(5) Uani 1 1 d . . .
C22 C -0.1517(3) 0.2886(2) 0.3550(2) 0.0175(5) Uani 1 1 d . . .
C23 C -0.1806(3) 0.3848(2) 0.2917(2) 0.0229(6) Uani 1 1 d . . .
C24 C -0.3223(4) 0.4574(2) 0.3074(2) 0.0238(6) Uani 1 1 d . . .
C25 C -0.4377(3) 0.4330(2) 0.3863(2) 0.0239(6) Uani 1 1 d . . .
C26 C -0.4095(3) 0.3372(2) 0.4485(2) 0.0203(6) Uani 1 1 d . . .
C31 C -0.3320(3) 0.1758(2) 0.63637(19) 0.0158(5) Uani 1 1 d . . .
C32 C -0.3200(3) 0.2684(2) 0.6582(2) 0.0186(6) Uani 1 1 d . . .
C33 C -0.3983(3) 0.3013(2) 0.7477(2) 0.0236(6) Uani 1 1 d . . .
C34 C -0.4882(3) 0.2430(2) 0.8172(2) 0.0251(7) Uani 1 1 d . . .
C35 C -0.4972(3) 0.1504(2) 0.7975(2) 0.0245(6) Uani 1 1 d . . .
C36 C -0.4199(3) 0.1164(2) 0.7078(2) 0.0193(6) Uani 1 1 d . . .
C41 C -0.0126(3) -0.0193(2) 0.25290(19) 0.0166(5) Uani 1 1 d . . .
C42 C -0.0236(4) 0.0836(2) 0.2011(2) 0.0252(6) Uani 1 1 d . . .
C43 C 0.0446(4) 0.1021(3) 0.1027(2) 0.0319(7) Uani 1 1 d . . .
C44 C 0.1279(4) 0.0179(3) 0.0528(2) 0.0305(7) Uani 1 1 d . . .
C45 C 0.1409(3) -0.0843(3) 0.1031(2) 0.0256(6) Uani 1 1 d . . .
C46 C 0.0704(3) -0.1032(2) 0.2018(2) 0.0199(6) Uani 1 1 d . . .
C51 C -0.1314(3) -0.1720(2) 0.40165(19) 0.0157(5) Uani 1 1 d . . .
C52 C -0.0719(3) -0.2538(2) 0.4728(2) 0.0169(5) Uani 1 1 d . . .
C53 C -0.0970(3) -0.3530(2) 0.4879(2) 0.0207(6) Uani 1 1 d . . .
C54 C -0.1823(3) -0.3718(2) 0.4330(2) 0.0211(6) Uani 1 1 d . . .
C55 C -0.2426(3) -0.2914(2) 0.3618(2) 0.0206(6) Uani 1 1 d . . .
C56 C -0.2166(3) -0.1928(2) 0.3465(2) 0.0188(6) Uani 1 1 d . . .
H4 H 0.346(3) 0.094(2) 0.150(2) 0.011(7) Uiso 1 1 d . . .
H5 H 0.520(4) 0.165(2) 0.030(2) 0.021(8) Uiso 1 1 d . . .
H7 H 0.543(3) 0.333(2) 0.221(2) 0.016(7) Uiso 1 1 d . . .
H8 H 0.359(4) 0.264(3) 0.341(3) 0.032(9) Uiso 1 1 d . . .
H11A H 0.851(5) 0.529(3) 0.008(3) 0.060(13) Uiso 1 1 d . . .
H11B H 0.724(7) 0.588(4) -0.058(4) 0.097(19) Uiso 1 1 d . . .
H11C H 0.901(5) 0.595(3) -0.089(3) 0.056(12) Uiso 1 1 d . . .
H12A H 0.891(6) 0.506(4) -0.272(4) 0.072(15) Uiso 1 1 d . . .
H12B H 0.731(6) 0.497(3) -0.244(3) 0.060(13) Uiso 1 1 d . . .
H12C H 0.862(5) 0.398(4) -0.266(3) 0.055(13) Uiso 1 1 d . . .
H13A H 1.142(4) 0.378(3) -0.152(3) 0.035(10) Uiso 1 1 d . . .
H13B H 1.088(5) 0.333(3) -0.044(3) 0.060(13) Uiso 1 1 d . . .
H13C H 1.079(5) 0.280(4) -0.134(3) 0.056(13) Uiso 1 1 d . . .
H14A H -0.471(4) 0.136(2) 0.482(2) 0.020(8) Uiso 1 1 d . . .
H14B H -0.380(4) 0.023(2) 0.539(2) 0.021(8) Uiso 1 1 d . . .
H15A H -0.288(4) 0.102(3) 0.339(2) 0.028(9) Uiso 1 1 d . . .
H15B H -0.360(4) 0.010(2) 0.361(2) 0.021(8) Uiso 1 1 d . . .
H22 H -0.053(4) 0.241(2) 0.340(2) 0.021(8) Uiso 1 1 d . . .
H23 H -0.100(3) 0.400(2) 0.240(2) 0.010(7) Uiso 1 1 d . . .
H24 H -0.342(4) 0.522(3) 0.262(2) 0.028(9) Uiso 1 1 d . . .
H25 H -0.535(4) 0.481(3) 0.399(3) 0.039(10) Uiso 1 1 d . . .
H26 H -0.498(4) 0.323(3) 0.506(2) 0.026(9) Uiso 1 1 d . . .
H32 H -0.264(4) 0.312(2) 0.609(2) 0.019(8) Uiso 1 1 d . . .
H33 H -0.397(4) 0.364(3) 0.763(2) 0.021(8) Uiso 1 1 d . . .
H34 H -0.543(4) 0.263(3) 0.879(2) 0.027(9) Uiso 1 1 d . . .
H35 H -0.558(4) 0.114(3) 0.840(3) 0.037(10) Uiso 1 1 d . . .
H36 H -0.430(4) 0.050(3) 0.696(2) 0.023(8) Uiso 1 1 d . . .
H42 H -0.086(4) 0.144(3) 0.236(3) 0.040(10) Uiso 1 1 d . . .
H43 H 0.033(4) 0.174(3) 0.067(3) 0.046(11) Uiso 1 1 d . . .
H44 H 0.164(4) 0.032(3) -0.018(3) 0.030(9) Uiso 1 1 d . . .
H45 H 0.191(4) -0.138(3) 0.072(2) 0.030(9) Uiso 1 1 d . . .
H46 H 0.087(4) -0.175(3) 0.237(2) 0.033(9) Uiso 1 1 d . . .
H52 H -0.027(4) -0.236(2) 0.510(2) 0.021(8) Uiso 1 1 d . . .
H53 H -0.061(4) -0.405(3) 0.536(2) 0.023(8) Uiso 1 1 d . . .
H54 H -0.197(3) -0.436(2) 0.441(2) 0.011(7) Uiso 1 1 d . . .
H55 H -0.306(3) -0.303(2) 0.327(2) 0.015(7) Uiso 1 1 d . . .
H56 H -0.251(3) -0.144(2) 0.297(2) 0.015(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.00615(14) 0.00989(14) 0.01288(15) -0.00203(10) 0.00100(10) 0.00033(11)
P1 0.0084(3) 0.0117(3) 0.0150(3) -0.0023(2) 0.0000(2) 0.0000(2)
P2 0.0094(3) 0.0125(3) 0.0147(3) -0.0025(2) -0.0006(2) -0.0005(2)
Si1 0.0234(4) 0.0261(4) 0.0290(5) -0.0022(3) 0.0060(3) -0.0102(4)
C1 0.0111(12) 0.0094(11) 0.0209(13) -0.0056(10) -0.0043(10) 0.0034(9)
C2 0.0149(12) 0.0158(12) 0.0173(13) -0.0034(10) -0.0025(10) 0.0000(10)
C3 0.0133(12) 0.0153(13) 0.0222(14) 0.0001(10) 0.0024(10) -0.0004(10)
C4 0.0214(14) 0.0226(14) 0.0190(14) -0.0013(11) -0.0008(11) -0.0069(12)
C5 0.0211(14) 0.0252(15) 0.0200(15) -0.0037(12) 0.0037(11) -0.0040(12)
C6 0.0149(13) 0.0232(14) 0.0263(16) 0.0014(12) 0.0050(11) -0.0036(11)
C7 0.0189(14) 0.0216(14) 0.0349(17) -0.0027(13) -0.0010(12) -0.0091(12)
C8 0.0196(14) 0.0229(14) 0.0222(15) -0.0039(12) 0.0002(11) -0.0046(12)
C9 0.0266(16) 0.0265(16) 0.0255(16) -0.0023(12) 0.0089(13) -0.0035(13)
C10 0.0304(17) 0.0297(17) 0.0360(19) -0.0041(14) 0.0059(14) -0.0096(14)
C11 0.0317(19) 0.0329(19) 0.045(2) -0.0099(16) -0.0025(16) -0.0088(16)
C12 0.036(2) 0.046(2) 0.0329(19) -0.0006(17) 0.0013(15) -0.0191(19)
C13 0.0256(17) 0.0301(18) 0.0346(19) -0.0068(15) 0.0057(14) -0.0075(14)
C14 0.0102(12) 0.0160(12) 0.0194(13) -0.0044(10) -0.0021(10) -0.0020(10)
C15 0.0116(12) 0.0180(13) 0.0199(14) -0.0051(11) -0.0046(10) 0.0009(10)
C21 0.0130(12) 0.0142(12) 0.0163(13) -0.0036(10) -0.0022(10) -0.0013(10)
C22 0.0105(12) 0.0176(13) 0.0204(14) -0.0045(10) -0.0004(10) 0.0004(10)
C23 0.0179(14) 0.0208(14) 0.0247(15) 0.0030(11) -0.0012(11) -0.0057(12)
C24 0.0254(15) 0.0154(13) 0.0281(16) 0.0018(12) -0.0080(12) -0.0039(12)
C25 0.0180(14) 0.0185(14) 0.0267(16) -0.0044(12) -0.0032(12) 0.0061(12)
C26 0.0132(13) 0.0175(13) 0.0234(15) -0.0035(11) -0.0007(11) 0.0026(11)
C31 0.0083(11) 0.0165(12) 0.0165(13) -0.0030(10) -0.0014(9) 0.0042(10)
C32 0.0116(12) 0.0217(14) 0.0197(14) -0.0050(11) -0.0017(10) -0.0008(11)
C33 0.0206(14) 0.0214(14) 0.0255(15) -0.0104(12) -0.0065(12) 0.0050(12)
C34 0.0202(14) 0.0303(16) 0.0152(14) -0.0071(12) -0.0029(11) 0.0080(12)
C35 0.0197(14) 0.0268(15) 0.0181(14) 0.0010(12) 0.0005(11) -0.0013(12)
C36 0.0134(13) 0.0202(14) 0.0192(14) -0.0026(11) -0.0011(10) 0.0000(11)
C41 0.0122(12) 0.0196(13) 0.0166(13) -0.0022(10) -0.0026(10) -0.0035(10)
C42 0.0316(17) 0.0236(15) 0.0191(14) -0.0019(12) -0.0026(12) -0.0092(13)
C43 0.043(2) 0.0301(17) 0.0222(16) 0.0047(13) -0.0063(14) -0.0163(16)
C44 0.0268(17) 0.048(2) 0.0157(15) -0.0035(13) -0.0002(12) -0.0137(15)
C45 0.0197(15) 0.0341(17) 0.0209(15) -0.0113(13) 0.0003(11) -0.0034(13)
C46 0.0118(12) 0.0238(14) 0.0202(14) -0.0041(11) -0.0021(10) -0.0003(11)
C51 0.0117(12) 0.0159(12) 0.0161(13) -0.0052(10) 0.0020(9) -0.0015(10)
C52 0.0120(12) 0.0185(13) 0.0179(13) -0.0066(10) -0.0008(10) -0.0002(10)
C53 0.0212(14) 0.0156(13) 0.0205(14) -0.0021(11) -0.0017(11) -0.0014(11)
C54 0.0183(14) 0.0139(13) 0.0282(16) -0.0062(11) 0.0028(11) -0.0050(11)
C55 0.0141(13) 0.0217(14) 0.0257(15) -0.0088(11) -0.0014(11) -0.0035(11)
C56 0.0159(13) 0.0193(13) 0.0181(14) -0.0023(11) -0.0020(10) -0.0027(11)

_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 P1 2.3598(6) . ?
Ru1 P1 2.3598(6) 2_556 ?
Ru1 P2 2.3555(7) 2_556 ?
Ru1 P2 2.3555(7) . ?
Ru1 C1 2.066(3) 2_556 ?
Ru1 C1 2.066(3) . ?
P1 C14 1.850(3) . ?
P1 C21 1.849(3) . ?
P1 C31 1.835(3) . ?
P2 C15 1.861(3) . ?
P2 C41 1.828(3) . ?
P2 C51 1.837(3) . ?
Si1 C10 1.836(3) . ?
Si1 C11 1.858(4) . ?
Si1 C12 1.849(4) . ?
Si1 C13 1.853(4) . ?
C1 C2 1.204(4) . ?
C2 C3 1.438(4) . ?
C3 C4 1.403(4) . ?
C3 C8 1.402(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.90(3) . ?
C5 C6 1.398(4) . ?
C5 H5 0.92(3) . ?
C6 C7 1.405(4) . ?
C6 C9 1.449(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.94(3) . ?
C8 H8 0.97(3) . ?
C9 C10 1.197(4) . ?
C11 H11A 1.01(4) . ?
C11 H11B 0.96(6) . ?
C11 H11C 1.01(4) . ?
C12 H12A 0.86(5) . ?
C12 H12B 0.96(5) . ?
C12 H12C 0.97(4) . ?
C13 H13A 0.98(4) . ?
C13 H13B 1.07(4) . ?
C13 H13C 0.89(4) . ?
C14 C15 1.529(4) . ?
C14 H14A 1.00(3) . ?
C14 H14B 0.96(3) . ?
C15 H15A 0.89(3) . ?
C15 H15B 1.04(3) . ?
C21 C22 1.391(4) . ?
C21 C26 1.407(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.95(3) . ?
C23 C24 1.383(4) . ?
C23 H23 0.94(3) . ?
C24 C25 1.396(4) . ?
C24 H24 0.95(3) . ?
C25 C26 1.379(4) . ?
C25 H25 0.94(4) . ?
C26 H26 1.03(3) . ?
C31 C32 1.403(4) . ?
C31 C36 1.396(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.96(3) . ?
C33 C34 1.385(4) . ?
C33 H33 0.93(3) . ?
C34 C35 1.379(5) . ?
C34 H34 0.95(3) . ?
C35 C36 1.395(4) . ?
C35 H35 0.88(4) . ?
C36 H36 0.98(3) . ?
C41 C42 1.399(4) . ?
C41 C46 1.398(4) . ?
C42 C43 1.378(4) . ?
C42 H42 1.00(4) . ?
C43 C44 1.391(5) . ?
C43 H43 0.97(4) . ?
C44 C45 1.381(5) . ?
C44 H44 0.97(3) . ?
C45 C46 1.387(4) . ?
C45 H45 0.88(3) . ?
C46 H46 0.97(3) . ?
C51 C52 1.398(4) . ?
C51 C56 1.392(4) . ?
C52 C53 1.391(4) . ?
C52 H52 0.87(3) . ?
C53 C54 1.376(4) . ?
C53 H53 0.91(3) . ?
C54 C55 1.392(4) . ?
C54 H54 0.90(3) . ?
C55 C56 1.386(4) . ?
C55 H55 0.94(3) . ?
C56 H56 0.90(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
P1 Ru1 P1 180.0 2_556 . ?
P2 Ru1 P1 82.75(2) 2_556 2_556 ?
P2 Ru1 P1 97.25(2) . 2_556 ?
P2 Ru1 P1 82.76(2) . . ?
P2 Ru1 P1 97.24(2) 2_556 . ?
P2 Ru1 P2 180.0 . 2_556 ?
C1 Ru1 P1 80.11(7) 2_556 . ?
C1 Ru1 P1 99.89(7) . . ?
C1 Ru1 P1 99.89(7) 2_556 2_556 ?
C1 Ru1 P1 80.11(7) . 2_556 ?
C1 Ru1 P2 92.01(7) . . ?
C1 Ru1 P2 87.99(7) 2_556 . ?
C1 Ru1 P2 92.01(7) 2_556 2_556 ?
C1 Ru1 P2 87.99(7) . 2_556 ?
C1 Ru1 C1 180.0 2_556 . ?
C14 P1 Ru1 105.44(9) . . ?
C21 P1 Ru1 123.92(8) . . ?
C21 P1 C14 98.52(12) . . ?
C31 P1 Ru1 121.37(8) . . ?
C31 P1 C14 103.47(12) . . ?
C31 P1 C21 100.24(12) . . ?
C15 P2 Ru1 108.61(9) . . ?
C41 P2 Ru1 120.34(9) . . ?
C41 P2 C15 101.52(12) . . ?
C41 P2 C51 102.01(12) . . ?
C51 P2 Ru1 119.78(9) . . ?
C51 P2 C15 101.69(12) . . ?
C10 Si1 C11 105.38(17) . . ?
C10 Si1 C12 112.65(19) . . ?
C10 Si1 C13 107.93(16) . . ?
C12 Si1 C11 109.8(2) . . ?
C12 Si1 C13 108.29(18) . . ?
C13 Si1 C11 112.80(18) . . ?
C2 C1 Ru1 175.3(2) . . ?
C1 C2 C3 177.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
C8 C3 C2 121.7(3) . . ?
C8 C3 C4 117.7(3) . . ?
C3 C4 H4 117.3(18) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 121.2(18) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119(2) . . ?
C6 C5 H5 121(2) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C9 121.4(3) . . ?
C7 C6 C9 120.0(3) . . ?
C6 C7 H7 119.2(18) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 120.2(18) . . ?
C3 C8 H8 118(2) . . ?
C7 C8 C3 121.2(3) . . ?
C7 C8 H8 120(2) . . ?
C10 C9 C6 177.4(4) . . ?
C9 C10 Si1 171.3(4) . . ?
Si1 C11 H11A 110(3) . . ?
Si1 C11 H11B 109(3) . . ?
Si1 C11 H11C 118(2) . . ?
H11A C11 H11B 111(4) . . ?
H11A C11 H11C 97(3) . . ?
H11B C11 H11C 112(4) . . ?
Si1 C12 H12A 107(3) . . ?
Si1 C12 H12B 114(3) . . ?
Si1 C12 H12C 107(3) . . ?
H12A C12 H12B 109(4) . . ?
H12A C12 H12C 114(4) . . ?
H12B C12 H12C 105(4) . . ?
Si1 C13 H13A 113(2) . . ?
Si1 C13 H13B 107(2) . . ?
Si1 C13 H13C 113(3) . . ?
H13A C13 H13B 96(3) . . ?
H13A C13 H13C 113(3) . . ?
H13B C13 H13C 114(4) . . ?
P1 C14 H14A 112.7(17) . . ?
P1 C14 H14B 102.6(19) . . ?
C15 C14 P1 106.74(18) . . ?
C15 C14 H14A 108.4(17) . . ?
C15 C14 H14B 112.9(18) . . ?
H14A C14 H14B 113(3) . . ?
P2 C15 H15A 106(2) . . ?
P2 C15 H15B 108.9(17) . . ?
C14 C15 P2 110.93(18) . . ?
C14 C15 H15A 111(2) . . ?
C14 C15 H15B 115.4(17) . . ?
H15A C15 H15B 104(3) . . ?
C22 C21 P1 121.73(19) . . ?
C22 C21 C26 118.4(2) . . ?
C26 C21 P1 119.8(2) . . ?
C21 C22 H22 122.7(19) . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 116.7(19) . . ?
C22 C23 H23 118.4(17) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 121.1(17) . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120(2) . . ?
C25 C24 H24 121(2) . . ?
C24 C25 H25 121(2) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 119(2) . . ?
C21 C26 H26 121.9(18) . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 117.1(18) . . ?
C32 C31 P1 120.5(2) . . ?
C36 C31 P1 121.1(2) . . ?
C36 C31 C32 118.4(3) . . ?
C31 C32 H32 119.1(18) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 120.3(18) . . ?
C32 C33 H33 122(2) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 116.9(19) . . ?
C33 C34 H34 123(2) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 117(2) . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 120(2) . . ?
C36 C35 H35 119(2) . . ?
C31 C36 H36 120.7(18) . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 118.9(18) . . ?
C42 C41 P2 119.9(2) . . ?
C46 C41 P2 122.2(2) . . ?
C46 C41 C42 117.9(3) . . ?
C41 C42 H42 119(2) . . ?
C43 C42 C41 121.2(3) . . ?
C43 C42 H42 120(2) . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 120(2) . . ?
C44 C43 H43 120(2) . . ?
C43 C44 H44 119(2) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 122(2) . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 120(2) . . ?
C46 C45 H45 119(2) . . ?
C41 C46 H46 120(2) . . ?
C45 C46 C41 120.7(3) . . ?
C45 C46 H46 119(2) . . ?
C52 C51 P2 120.5(2) . . ?
C56 C51 P2 121.5(2) . . ?
C56 C51 C52 118.0(3) . . ?
C51 C52 H52 115(2) . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 123(2) . . ?
C52 C53 H53 120(2) . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 120(2) . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.6(18) . . ?
C55 C54 H54 119.6(18) . . ?
C54 C55 H55 119.4(18) . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.5(18) . . ?
C51 C56 H56 121.3(19) . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56 117.4(19) . . ?


data_3b_11srv173
_database_code_depnum_ccdc_archive 'CCDC 893526'
#TrackingRef 'web_deposit_cif_file_0_DmitryYufit_1343152414.2_for_Dalton.cif'

_audit_creation_date             2011-09-06
_audit_creation_method           
;
Olex2 1.1-beta
(compiled 2011.08.21 svn.r1945, GUI svn.r3824)
;


_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C80 H74 Br0.1 P4 Ru, 4(C H Cl3)'
_chemical_formula_sum            'C84 H78 Br0.10 Cl12 P4 Ru'
_chemical_formula_weight         1745.80
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8015(4)
_cell_length_b                   12.4654(4)
_cell_length_c                   16.4565(6)
_cell_angle_alpha                94.8960(10)
_cell_angle_beta                 105.1080(10)
_cell_angle_gamma                103.0040(10)
_cell_volume                     2059.77(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
"SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0964 before and 0.0274 after correction.
The Ratio of minimum to maximum transmission is 0.5268.
The \l/2 correction factor is 0.00.
{Info from Q:\Struc\11S\11srv173\sad.abs}
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 5 sets of \w scans each set at different \f and/or
2\q angles and each scan (10.00 s exposure) covering -0.300\ degrees in \w.
The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35554
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.30
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           10.0
_diffrn_source_power             0.3
_diffrn_source_target            Mo
_diffrn_source_voltage           30.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9600
_reflns_number_total             11468
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The persistent peak of residual density (appr. 4e/A) in the area of C9-C10
triple bond was modeleld as a 0.1 Br because the corresponding ligand has
been used in the synthesis and likely caused a slight contamination by mixed
ligand complexes.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 1.0000 1.0000 1.0000 0.01466(6) Uani 1 2 d S . .
Br7 Br 0.2939(7) 0.4646(6) 0.6152(4) 0.0367(14) Uiso 0.05 1 d P A 2
P1 P 0.93754(5) 1.12058(4) 0.90343(3) 0.01645(10) Uani 1 1 d . . .
P2 P 0.81339(5) 1.02383(4) 1.04153(3) 0.01601(10) Uani 1 1 d . . .
C1 C 0.8563(2) 0.87090(17) 0.91804(13) 0.0186(4) Uani 1 1 d . . .
C2 C 0.7667(2) 0.79816(18) 0.87014(14) 0.0220(4) Uani 1 1 d . . .
C3 C 0.6572(2) 0.71395(18) 0.81473(14) 0.0230(4) Uani 1 1 d . A .
C4 C 0.5907(2) 0.62361(18) 0.84650(15) 0.0253(4) Uani 1 1 d . . .
H4 H 0.6222 0.6163 0.9035 0.030 Uiso 1 1 calc R . .
C5 C 0.4796(2) 0.54568(19) 0.79451(16) 0.0286(5) Uani 1 1 d . A .
H5 H 0.4368 0.4874 0.8171 0.034 Uiso 1 1 calc R . .
C6 C 0.4310(2) 0.5535(2) 0.70832(16) 0.0295(5) Uani 1 1 d . . .
C7 C 0.4984(2) 0.6416(2) 0.67558(15) 0.0304(5) Uani 1 1 d . A .
H7 H 0.4685 0.6472 0.6182 0.036 Uiso 1 1 calc R . .
C8 C 0.6088(2) 0.7200(2) 0.72772(15) 0.0274(4) Uani 1 1 d . . .
H8 H 0.6518 0.7779 0.7048 0.033 Uiso 1 1 calc R A .
C9 C 0.3131(3) 0.4693(2) 0.6540(2) 0.0337(5) Uani 1 1 d D A 1
C10 C 0.2188(3) 0.4041(2) 0.61166(18) 0.0368(6) Uani 1 1 d D A 1
C11 C 0.0995(3) 0.3186(2) 0.55780(18) 0.0366(6) Uani 1 1 d . A 1
C12 C -0.0243(3) 0.3383(3) 0.5831(3) 0.0576(9) Uani 1 1 d . . .
H12A H -0.0118 0.3343 0.6426 0.086 Uiso 1 1 calc R A 1
H12B H -0.1021 0.2822 0.5502 0.086 Uiso 1 1 calc R A 1
H12C H -0.0352 0.4105 0.5721 0.086 Uiso 1 1 calc R A 1
C13 C 0.1126(3) 0.2008(2) 0.5750(2) 0.0421(6) Uani 1 1 d . . .
H13A H 0.1159 0.1942 0.6332 0.063 Uiso 1 1 calc R A 1
H13B H 0.1926 0.1895 0.5647 0.063 Uiso 1 1 calc R A 1
H13C H 0.0376 0.1458 0.5378 0.063 Uiso 1 1 calc R A 1
C14 C 0.0847(4) 0.3283(3) 0.4637(2) 0.0548(8) Uani 1 1 d . . .
H14A H 0.0011 0.2809 0.4294 0.082 Uiso 1 1 calc R A 1
H14B H 0.1555 0.3060 0.4475 0.082 Uiso 1 1 calc R A 1
H14C H 0.0884 0.4041 0.4554 0.082 Uiso 1 1 calc R A 1
C15 C 0.7833(2) 1.15264(18) 0.91676(13) 0.0214(4) Uani 1 1 d . . .
H15A H 0.8059 1.2187 0.9588 0.026 Uiso 1 1 calc R . .
H15B H 0.7314 1.1673 0.8632 0.026 Uiso 1 1 calc R . .
C16 C 0.7020(2) 1.05423(17) 0.94553(13) 0.0195(4) Uani 1 1 d . . .
H16A H 0.6701 0.9899 0.9010 0.023 Uiso 1 1 calc R . .
H16B H 0.6262 1.0730 0.9585 0.023 Uiso 1 1 calc R . .
C21 C 0.8908(2) 1.07003(17) 0.78900(12) 0.0200(4) Uani 1 1 d . . .
C22 C 0.8205(2) 1.1240(2) 0.72912(14) 0.0281(5) Uani 1 1 d . . .
H22 H 0.7964 1.1868 0.7474 0.034 Uiso 1 1 calc R . .
C23 C 0.7865(3) 1.0847(3) 0.64282(15) 0.0366(6) Uani 1 1 d . . .
H23 H 0.7391 1.1211 0.6037 0.044 Uiso 1 1 calc R . .
C24 C 0.8223(3) 0.9922(2) 0.61440(15) 0.0362(6) Uani 1 1 d . . .
H24 H 0.7987 0.9659 0.5564 0.043 Uiso 1 1 calc R . .
C25 C 0.8938(3) 0.9388(2) 0.67300(15) 0.0321(5) Uani 1 1 d . . .
H25 H 0.9196 0.8771 0.6544 0.039 Uiso 1 1 calc R . .
C26 C 0.9268(2) 0.97750(19) 0.75964(14) 0.0243(4) Uani 1 1 d . . .
H26 H 0.9738 0.9407 0.7986 0.029 Uiso 1 1 calc R . .
C31 C 1.0409(2) 1.26185(17) 0.91097(13) 0.0209(4) Uani 1 1 d . . .
C32 C 1.0657(2) 1.33917(19) 0.98347(15) 0.0273(4) Uani 1 1 d . . .
H32 H 1.0339 1.3173 1.0284 0.033 Uiso 1 1 calc R . .
C33 C 1.1378(3) 1.4488(2) 0.98930(17) 0.0335(5) Uani 1 1 d . . .
H33 H 1.1533 1.4998 1.0378 0.040 Uiso 1 1 calc R . .
C34 C 1.1862(3) 1.4816(2) 0.92290(18) 0.0366(6) Uani 1 1 d . . .
H34 H 1.2329 1.5551 0.9262 0.044 Uiso 1 1 calc R . .
C35 C 1.1651(3) 1.4052(2) 0.85163(18) 0.0358(6) Uani 1 1 d . . .
H35 H 1.1990 1.4271 0.8075 0.043 Uiso 1 1 calc R . .
C36 C 1.0933(2) 1.2955(2) 0.84551(15) 0.0271(4) Uani 1 1 d . . .
H36 H 1.0803 1.2444 0.7975 0.033 Uiso 1 1 calc R . .
C41 C 0.7071(2) 0.90903(17) 1.07381(13) 0.0195(4) Uani 1 1 d . . .
C42 C 0.6072(2) 0.82850(18) 1.01343(15) 0.0243(4) Uani 1 1 d . . .
H42 H 0.5960 0.8314 0.9557 0.029 Uiso 1 1 calc R . .
C43 C 0.5241(2) 0.7438(2) 1.03878(17) 0.0305(5) Uani 1 1 d . . .
H43 H 0.4573 0.6909 0.9980 0.037 Uiso 1 1 calc R . .
C44 C 0.5403(2) 0.7380(2) 1.12409(18) 0.0321(5) Uani 1 1 d . . .
H44 H 0.4839 0.6819 1.1408 0.038 Uiso 1 1 calc R . .
C45 C 0.6407(2) 0.8160(2) 1.18468(16) 0.0318(5) Uani 1 1 d . . .
H45 H 0.6531 0.8113 1.2422 0.038 Uiso 1 1 calc R . .
C46 C 0.7234(2) 0.9015(2) 1.15985(14) 0.0256(4) Uani 1 1 d . . .
H46 H 0.7900 0.9541 1.2010 0.031 Uiso 1 1 calc R . .
C51 C 0.8150(2) 1.14116(16) 1.11851(12) 0.0182(4) Uani 1 1 d . . .
C52 C 0.6955(2) 1.15020(18) 1.13367(13) 0.0216(4) Uani 1 1 d . . .
H52 H 0.6175 1.0956 1.1067 0.026 Uiso 1 1 calc R . .
C53 C 0.6925(2) 1.23983(19) 1.18855(14) 0.0243(4) Uani 1 1 d . . .
H53 H 0.6122 1.2459 1.1968 0.029 Uiso 1 1 calc R . .
C54 C 0.8083(2) 1.32050(19) 1.23120(15) 0.0268(4) Uani 1 1 d . . .
H54 H 0.8062 1.3795 1.2690 0.032 Uiso 1 1 calc R . .
C55 C 0.9270(2) 1.31236(19) 1.21696(15) 0.0265(4) Uani 1 1 d . . .
H55 H 1.0050 1.3661 1.2455 0.032 Uiso 1 1 calc R . .
C56 C 0.9302(2) 1.22424(17) 1.16017(13) 0.0217(4) Uani 1 1 d . . .
H56 H 1.0100 1.2208 1.1499 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.23522(8) 0.94590(8) 0.62078(5) 0.0573(2) Uani 1 1 d . . .
Cl2 Cl 0.50289(7) 0.98169(7) 0.73001(4) 0.04526(17) Uani 1 1 d . . .
Cl3 Cl 0.43193(10) 0.87156(10) 0.55705(5) 0.0636(2) Uani 1 1 d . . .
C1S C 0.3762(3) 0.8934(2) 0.64663(16) 0.0367(6) Uani 1 1 d . . .
H1S H 0.3511 0.8212 0.6655 0.044 Uiso 1 1 calc R . .
Cl4 Cl 0.44993(10) 0.73452(11) 0.34335(9) 0.0827(4) Uani 1 1 d . . .
Cl5 Cl 0.20349(15) 0.57935(8) 0.24531(8) 0.0855(4) Uani 1 1 d . . .
Cl6 Cl 0.32828(15) 0.55652(10) 0.41987(8) 0.0864(4) Uani 1 1 d . . .
C2S C 0.3554(5) 0.5965(4) 0.3253(3) 0.0740(14) Uani 1 1 d . . .
H2S H 0.4052 0.5487 0.3051 0.089 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01373(10) 0.01721(10) 0.01362(10) 0.00404(7) 0.00378(7) 0.00472(8)
P1 0.0164(2) 0.0187(2) 0.0154(2) 0.00543(17) 0.00439(18) 0.00582(18)
P2 0.0148(2) 0.0187(2) 0.0155(2) 0.00405(17) 0.00475(17) 0.00517(18)
C1 0.0189(9) 0.0233(9) 0.0187(9) 0.0073(7) 0.0084(7) 0.0110(7)
C2 0.0196(9) 0.0253(10) 0.0236(10) 0.0049(8) 0.0079(8) 0.0085(8)
C3 0.0183(9) 0.0245(10) 0.0262(10) 0.0001(8) 0.0062(8) 0.0073(8)
C4 0.0210(10) 0.0242(10) 0.0302(11) 0.0021(8) 0.0062(8) 0.0073(8)
C5 0.0241(11) 0.0213(10) 0.0402(13) -0.0009(9) 0.0098(9) 0.0068(8)
C6 0.0213(10) 0.0263(11) 0.0369(12) -0.0077(9) 0.0051(9) 0.0068(9)
C7 0.0270(11) 0.0355(12) 0.0246(11) -0.0032(9) 0.0036(9) 0.0076(10)
C8 0.0235(10) 0.0304(11) 0.0260(11) 0.0016(9) 0.0063(9) 0.0047(9)
C9 0.0283(13) 0.0375(14) 0.0406(17) 0.0076(12) 0.0145(12) 0.0132(11)
C10 0.0368(14) 0.0331(13) 0.0404(14) -0.0026(11) 0.0136(11) 0.0090(11)
C11 0.0318(13) 0.0322(12) 0.0370(13) -0.0030(10) 0.0025(10) 0.0024(10)
C12 0.0279(14) 0.0385(16) 0.089(3) -0.0006(16) -0.0050(15) 0.0024(12)
C13 0.0393(15) 0.0313(13) 0.0486(16) -0.0018(11) 0.0023(12) 0.0098(11)
C14 0.069(2) 0.0438(17) 0.0369(15) -0.0023(13) 0.0049(15) -0.0002(15)
C15 0.0222(10) 0.0235(10) 0.0224(9) 0.0085(8) 0.0070(8) 0.0112(8)
C16 0.0166(9) 0.0240(9) 0.0192(9) 0.0057(7) 0.0043(7) 0.0077(7)
C21 0.0190(9) 0.0246(10) 0.0159(8) 0.0064(7) 0.0041(7) 0.0047(7)
C22 0.0298(11) 0.0347(12) 0.0213(10) 0.0091(9) 0.0040(9) 0.0132(10)
C23 0.0342(13) 0.0543(16) 0.0200(11) 0.0126(10) 0.0016(9) 0.0135(12)
C24 0.0360(13) 0.0501(15) 0.0172(10) 0.0017(10) 0.0051(9) 0.0049(11)
C25 0.0382(13) 0.0355(12) 0.0223(10) 0.0007(9) 0.0105(10) 0.0083(10)
C26 0.0247(10) 0.0287(11) 0.0196(9) 0.0057(8) 0.0062(8) 0.0067(8)
C31 0.0188(9) 0.0209(9) 0.0234(10) 0.0080(8) 0.0039(8) 0.0067(7)
C32 0.0320(12) 0.0233(10) 0.0259(10) 0.0064(8) 0.0059(9) 0.0078(9)
C33 0.0344(13) 0.0236(11) 0.0355(13) 0.0026(9) 0.0003(10) 0.0057(9)
C34 0.0281(12) 0.0258(11) 0.0464(15) 0.0102(10) 0.0015(11) -0.0030(9)
C35 0.0300(12) 0.0358(13) 0.0409(14) 0.0152(11) 0.0125(11) 0.0010(10)
C36 0.0239(10) 0.0296(11) 0.0280(11) 0.0074(9) 0.0085(9) 0.0051(9)
C41 0.0173(9) 0.0195(9) 0.0241(10) 0.0061(7) 0.0081(7) 0.0062(7)
C42 0.0209(10) 0.0254(10) 0.0276(10) 0.0032(8) 0.0100(8) 0.0048(8)
C43 0.0241(11) 0.0254(11) 0.0401(13) 0.0037(9) 0.0118(10) 0.0004(9)
C44 0.0280(11) 0.0273(11) 0.0471(14) 0.0153(10) 0.0189(11) 0.0063(9)
C45 0.0287(12) 0.0385(13) 0.0337(12) 0.0201(10) 0.0128(10) 0.0098(10)
C46 0.0231(10) 0.0296(11) 0.0257(10) 0.0107(9) 0.0085(8) 0.0060(8)
C51 0.0204(9) 0.0196(9) 0.0175(9) 0.0055(7) 0.0073(7) 0.0079(7)
C52 0.0200(9) 0.0244(10) 0.0224(9) 0.0046(8) 0.0077(8) 0.0076(8)
C53 0.0259(10) 0.0277(10) 0.0254(10) 0.0070(8) 0.0127(8) 0.0120(9)
C54 0.0334(12) 0.0230(10) 0.0281(11) 0.0026(8) 0.0134(9) 0.0108(9)
C55 0.0252(10) 0.0226(10) 0.0300(11) 0.0011(8) 0.0076(9) 0.0042(8)
C56 0.0216(10) 0.0219(9) 0.0240(10) 0.0053(8) 0.0092(8) 0.0065(8)
Cl1 0.0399(4) 0.0764(6) 0.0457(4) 0.0036(4) -0.0059(3) 0.0186(4)
Cl2 0.0343(3) 0.0518(4) 0.0360(3) 0.0062(3) -0.0029(3) -0.0008(3)
Cl3 0.0637(5) 0.1034(7) 0.0267(3) 0.0161(4) 0.0084(3) 0.0307(5)
C1S 0.0340(13) 0.0422(14) 0.0257(11) 0.0097(10) -0.0002(10) 0.0018(11)
Cl4 0.0506(5) 0.1058(8) 0.1204(9) 0.0723(8) 0.0453(6) 0.0331(5)
Cl5 0.1238(10) 0.0433(5) 0.0939(8) 0.0088(5) 0.0392(8) 0.0220(6)
Cl6 0.1257(10) 0.0807(7) 0.0944(8) 0.0494(6) 0.0762(8) 0.0441(7)
C2S 0.110(3) 0.075(2) 0.098(3) 0.053(2) 0.081(3) 0.070(3)

_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 P1 2.3548(5) . ?
Ru1 P1 2.3548(5) 2_777 ?
Ru1 P2 2.3604(5) . ?
Ru1 P2 2.3604(5) 2_777 ?
Ru1 C1 2.057(2) . ?
Ru1 C1 2.057(2) 2_777 ?
Br7 C6 1.886(7) . ?
P1 C15 1.860(2) . ?
P1 C21 1.832(2) . ?
P1 C31 1.836(2) . ?
P2 C16 1.845(2) . ?
P2 C41 1.832(2) . ?
P2 C51 1.845(2) . ?
C1 C2 1.211(3) . ?
C2 C3 1.431(3) . ?
C3 C4 1.410(3) . ?
C3 C8 1.405(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(4) . ?
C6 C7 1.404(4) . ?
C6 C9 1.473(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.159(3) . ?
C10 C11 1.486(4) . ?
C11 C12 1.564(5) . ?
C11 C13 1.549(4) . ?
C11 C14 1.532(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 C22 1.397(3) . ?
C21 C26 1.385(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C31 C32 1.395(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9300 . ?
C41 C42 1.394(3) . ?
C41 C46 1.395(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.379(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(3) . ?
C46 H46 0.9300 . ?
C51 C52 1.403(3) . ?
C51 C56 1.395(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.393(3) . ?
C56 H56 0.9300 . ?
Cl1 C1S 1.757(3) . ?
Cl2 C1S 1.747(3) . ?
Cl3 C1S 1.754(3) . ?
C1S H1S 0.9800 . ?
Cl4 C2S 1.748(5) . ?
Cl5 C2S 1.772(5) . ?
Cl6 C2S 1.749(4) . ?
C2S H2S 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
P1 Ru1 P1 180.000(19) 2_777 . ?
P1 Ru1 P2 97.077(17) 2_777 . ?
P1 Ru1 P2 82.923(17) . . ?
P1 Ru1 P2 82.924(17) 2_777 2_777 ?
P1 Ru1 P2 97.076(17) . 2_777 ?
P2 Ru1 P2 179.999(1) . 2_777 ?
C1 Ru1 P1 88.50(5) 2_777 2_777 ?
C1 Ru1 P1 88.50(5) . . ?
C1 Ru1 P1 91.50(6) 2_777 . ?
C1 Ru1 P1 91.50(5) . 2_777 ?
C1 Ru1 P2 80.55(5) 2_777 2_777 ?
C1 Ru1 P2 80.55(5) . . ?
C1 Ru1 P2 99.45(5) 2_777 . ?
C1 Ru1 P2 99.45(5) . 2_777 ?
C1 Ru1 C1 179.998(1) . 2_777 ?
C15 P1 Ru1 108.29(7) . . ?
C21 P1 Ru1 118.78(7) . . ?
C21 P1 C15 102.32(10) . . ?
C21 P1 C31 101.92(10) . . ?
C31 P1 Ru1 122.05(7) . . ?
C31 P1 C15 100.41(10) . . ?
C16 P2 Ru1 104.80(7) . . ?
C16 P2 C51 98.66(9) . . ?
C41 P2 Ru1 121.10(7) . . ?
C41 P2 C16 103.79(9) . . ?
C41 P2 C51 100.06(9) . . ?
C51 P2 Ru1 124.60(7) . . ?
C2 C1 Ru1 176.39(17) . . ?
C1 C2 C3 177.8(2) . . ?
C4 C3 C2 120.8(2) . . ?
C8 C3 C2 121.6(2) . . ?
C8 C3 C4 117.5(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 Br7 135.0(3) . . ?
C5 C6 C7 118.5(2) . . ?
C5 C6 C9 119.9(2) . . ?
C7 C6 Br7 106.4(3) . . ?
C7 C6 C9 121.6(2) . . ?
C9 C6 Br7 15.5(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C6 178.7(3) . . ?
C9 C10 C11 178.7(3) . . ?
C10 C11 C12 108.3(2) . . ?
C10 C11 C13 109.9(2) . . ?
C10 C11 C14 109.4(2) . . ?
C13 C11 C12 108.1(2) . . ?
C14 C11 C12 110.8(3) . . ?
C14 C11 C13 110.3(2) . . ?
P1 C15 H15A 109.7 . . ?
P1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 P1 109.72(14) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
P2 C16 H16A 110.4 . . ?
P2 C16 H16B 110.4 . . ?
C15 C16 P2 106.66(14) . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C22 C21 P1 121.49(17) . . ?
C26 C21 P1 120.28(15) . . ?
C26 C21 C22 118.2(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.1(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 P1 119.25(16) . . ?
C36 C31 P1 122.08(17) . . ?
C36 C31 C32 118.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P2 121.05(16) . . ?
C42 C41 C46 118.54(19) . . ?
C46 C41 P2 120.41(16) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(2) . . ?
C45 C46 H46 119.7 . . ?
C52 C51 P2 119.24(16) . . ?
C56 C51 P2 122.40(15) . . ?
C56 C51 C52 118.31(19) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(2) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
Cl1 C1S H1S 108.0 . . ?
Cl2 C1S Cl1 111.22(16) . . ?
Cl2 C1S Cl3 110.70(15) . . ?
Cl2 C1S H1S 108.0 . . ?
Cl3 C1S Cl1 110.81(14) . . ?
Cl3 C1S H1S 108.0 . . ?
Cl4 C2S Cl5 110.31(19) . . ?
Cl4 C2S Cl6 110.6(3) . . ?
Cl4 C2S H2S 108.2 . . ?
Cl5 C2S H2S 108.2 . . ?
Cl6 C2S Cl5 111.2(2) . . ?
Cl6 C2S H2S 108.2 . . ?