# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_12srv106
_database_code_depnum_ccdc_archive 'CCDC 916018'
#TrackingRef 'web_deposit_cif_file_0_DmitryYufit_1355737964.4A.cif'
_audit_creation_date             2012-05-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C46 H35 N P2 Ru, 1.5(C H2 Cl2), 0.125(C6 H14)'
_chemical_formula_sum            'C48.25 H39.75 Cl3 N P2 Ru'
_chemical_formula_weight         902.92
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.8477(3)
_cell_length_b                   13.5114(5)
_cell_length_c                   18.6418(7)
_cell_angle_alpha                87.912(10)
_cell_angle_beta                 81.897(10)
_cell_angle_gamma                72.388(10)
_cell_volume                     2102.82(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5022
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.4566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0428 before and 0.0317 after correction.
The Ratio of minimum to maximum transmission is 0.4742.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             923
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_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 (10 s exposure) covering -0.300\% degrees in \w.
The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25093
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.10
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_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                7910
_reflns_number_total             10610
_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    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.030
_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^)+(0.0600P)^2^+1.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1293
_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 structure contains half of hexane solvent molecule, disordered over
two positions, which were refined with fixed SOF=0.45 and EADP constrained
for pairs of disordered atoms.
;
_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 0.46276(3) 0.731650(19) 0.253021(13) 0.01852(8) Uani 1 1 d . . .
P1 P 0.61947(9) 0.71548(6) 0.34352(4) 0.01846(16) Uani 1 1 d . . .
P2 P 0.65453(9) 0.70774(6) 0.15246(4) 0.01860(16) Uani 1 1 d . . .
N1 N 0.4198(5) 0.1326(3) 0.2420(2) 0.0528(10) Uani 1 1 d . . .
C1 C 0.4855(4) 0.5830(2) 0.25091(16) 0.0196(6) Uani 1 1 d . . .
C2 C 0.4797(4) 0.4934(3) 0.24849(17) 0.0237(7) Uani 1 1 d . . .
C3 C 0.4705(4) 0.3960(3) 0.24547(17) 0.0228(6) Uani 1 1 d . . .
C4 C 0.4590(4) 0.3090(3) 0.24264(18) 0.0253(7) Uani 1 1 d . . .
C5 C 0.4379(5) 0.2132(3) 0.2424(2) 0.0337(8) Uani 1 1 d . . .
C6 C 0.2006(4) 0.7692(3) 0.2867(2) 0.0329(8) Uani 1 1 d . . .
H6 H 0.1552 0.7203 0.3092 0.039 Uiso 1 1 calc R . .
C7 C 0.2266(4) 0.7860(3) 0.2107(2) 0.0298(8) Uani 1 1 d . . .
H7 H 0.2013 0.7503 0.1747 0.036 Uiso 1 1 calc R . .
C8 C 0.2976(4) 0.8664(3) 0.20013(19) 0.0289(7) Uani 1 1 d . . .
H8 H 0.3279 0.8927 0.1555 0.035 Uiso 1 1 calc R . .
C9 C 0.3154(4) 0.9009(3) 0.2681(2) 0.0309(8) Uani 1 1 d . . .
H9 H 0.3582 0.9538 0.2763 0.037 Uiso 1 1 calc R . .
C10 C 0.2558(4) 0.8396(3) 0.3219(2) 0.0317(8) Uani 1 1 d . . .
H10 H 0.2535 0.8451 0.3717 0.038 Uiso 1 1 calc R . .
C11 C 0.6632(4) 0.8371(2) 0.35597(17) 0.0216(6) Uani 1 1 d . . .
C12 C 0.5542(4) 0.9178(3) 0.39843(19) 0.0279(7) Uani 1 1 d . . .
H12 H 0.4643 0.9068 0.4257 0.033 Uiso 1 1 calc R . .
C13 C 0.5792(4) 1.0146(3) 0.4002(2) 0.0327(8) Uani 1 1 d . . .
H13 H 0.5054 1.0678 0.4283 0.039 Uiso 1 1 calc R . .
C14 C 0.7123(5) 1.0321(3) 0.3606(2) 0.0351(8) Uani 1 1 d . . .
H14 H 0.7286 1.0968 0.3622 0.042 Uiso 1 1 calc R . .
C15 C 0.8217(4) 0.9528(3) 0.3186(2) 0.0323(8) Uani 1 1 d . . .
H15 H 0.9121 0.9642 0.2921 0.039 Uiso 1 1 calc R . .
C16 C 0.7970(4) 0.8562(3) 0.31578(19) 0.0260(7) Uani 1 1 d . . .
H16 H 0.8703 0.8038 0.2868 0.031 Uiso 1 1 calc R . .
C21 C 0.5229(4) 0.6928(2) 0.43451(16) 0.0202(6) Uani 1 1 d . . .
C22 C 0.5752(4) 0.7185(3) 0.49659(18) 0.0276(7) Uani 1 1 d . . .
H22 H 0.6541 0.7516 0.4922 0.033 Uiso 1 1 calc R . .
C23 C 0.5104(4) 0.6950(3) 0.56437(19) 0.0295(7) Uani 1 1 d . . .
H23 H 0.5444 0.7138 0.6054 0.035 Uiso 1 1 calc R . .
C24 C 0.3949(4) 0.6434(3) 0.57211(18) 0.0295(7) Uani 1 1 d . . .
H24 H 0.3517 0.6275 0.6179 0.035 Uiso 1 1 calc R . .
C25 C 0.3454(4) 0.6162(3) 0.51083(19) 0.0312(8) Uani 1 1 d . . .
H25 H 0.2696 0.5805 0.5154 0.037 Uiso 1 1 calc R . .
C26 C 0.4073(4) 0.6413(3) 0.44248(18) 0.0254(7) Uani 1 1 d . . .
H26 H 0.3712 0.6236 0.4017 0.030 Uiso 1 1 calc R . .
C31 C 0.8103(4) 0.6130(2) 0.34651(17) 0.0206(6) Uani 1 1 d . . .
C32 C 0.9287(4) 0.6251(3) 0.3849(2) 0.0297(7) Uani 1 1 d . . .
H32 H 0.9181 0.6893 0.4049 0.036 Uiso 1 1 calc R . .
C33 C 1.0617(4) 0.5413(3) 0.3932(2) 0.0379(9) Uani 1 1 d . . .
H33 H 1.1410 0.5502 0.4179 0.046 Uiso 1 1 calc R . .
C34 C 1.0780(4) 0.4452(3) 0.3652(2) 0.0367(9) Uani 1 1 d . . .
H34 H 1.1674 0.3894 0.3712 0.044 Uiso 1 1 calc R . .
C35 C 0.9600(4) 0.4323(3) 0.3279(2) 0.0305(8) Uani 1 1 d . . .
H35 H 0.9695 0.3672 0.3097 0.037 Uiso 1 1 calc R . .
C36 C 0.8282(4) 0.5159(3) 0.31773(18) 0.0250(7) Uani 1 1 d . . .
H36 H 0.7513 0.5070 0.2915 0.030 Uiso 1 1 calc R . .
C41 C 0.7508(4) 0.8096(3) 0.12754(18) 0.0244(7) Uani 1 1 d . . .
C42 C 0.6870(4) 0.9074(3) 0.15837(19) 0.0295(7) Uani 1 1 d . . .
H42 H 0.5950 0.9220 0.1922 0.035 Uiso 1 1 calc R . .
C43 C 0.7606(5) 0.9847(3) 0.1387(2) 0.0395(9) Uani 1 1 d . . .
H43 H 0.7163 1.0508 0.1589 0.047 Uiso 1 1 calc R . .
C44 C 0.8978(5) 0.9630(3) 0.0898(2) 0.0443(10) Uani 1 1 d . . .
H44 H 0.9473 1.0142 0.0779 0.053 Uiso 1 1 calc R . .
C45 C 0.9629(5) 0.8657(3) 0.0581(2) 0.0420(10) Uani 1 1 d . . .
H45 H 1.0554 0.8515 0.0247 0.050 Uiso 1 1 calc R . .
C46 C 0.8895(4) 0.7900(3) 0.0766(2) 0.0328(8) Uani 1 1 d . . .
H46 H 0.9326 0.7248 0.0549 0.039 Uiso 1 1 calc R . .
C51 C 0.8307(4) 0.5923(3) 0.14183(17) 0.0221(6) Uani 1 1 d . . .
C52 C 0.9688(4) 0.5945(3) 0.16957(19) 0.0269(7) Uani 1 1 d . . .
H52 H 0.9680 0.6530 0.1946 0.032 Uiso 1 1 calc R . .
C53 C 1.1070(4) 0.5104(3) 0.1601(2) 0.0340(8) Uani 1 1 d . . .
H53 H 1.1986 0.5132 0.1779 0.041 Uiso 1 1 calc R . .
C54 C 1.1081(5) 0.4229(3) 0.1243(2) 0.0395(9) Uani 1 1 d . . .
H54 H 1.2007 0.3667 0.1179 0.047 Uiso 1 1 calc R . .
C55 C 0.9723(5) 0.4183(3) 0.0976(2) 0.0417(10) Uani 1 1 d . . .
H55 H 0.9734 0.3587 0.0739 0.050 Uiso 1 1 calc R . .
C56 C 0.8331(5) 0.5030(3) 0.1064(2) 0.0315(8) Uani 1 1 d . . .
H56 H 0.7420 0.4995 0.0885 0.038 Uiso 1 1 calc R . .
C61 C 0.5558(4) 0.7031(3) 0.07204(17) 0.0235(7) Uani 1 1 d . . .
C62 C 0.4636(4) 0.6358(3) 0.07202(19) 0.0284(7) Uani 1 1 d . . .
H62 H 0.4571 0.5918 0.1112 0.034 Uiso 1 1 calc R . .
C63 C 0.3812(5) 0.6335(3) 0.0142(2) 0.0336(8) Uani 1 1 d . . .
H63 H 0.3221 0.5871 0.0144 0.040 Uiso 1 1 calc R . .
C64 C 0.3869(5) 0.7003(3) -0.0439(2) 0.0378(9) Uani 1 1 d . . .
H64 H 0.3315 0.6992 -0.0826 0.045 Uiso 1 1 calc R . .
C65 C 0.4766(5) 0.7687(3) -0.0433(2) 0.0402(10) Uani 1 1 d . . .
H65 H 0.4812 0.8137 -0.0820 0.048 Uiso 1 1 calc R . .
C66 C 0.5594(4) 0.7706(3) 0.01415(19) 0.0303(8) Uani 1 1 d . . .
H66 H 0.6177 0.8175 0.0140 0.036 Uiso 1 1 calc R . .
Cl1 Cl -0.0416(3) 0.87360(19) 0.47461(10) 0.0444(5) Uani 0.50 1 d P A 1
Cl2 Cl -0.1640(3) 0.85410(16) 0.62416(10) 0.0423(5) Uani 0.50 1 d P A 1
C1H C -0.087(2) 0.8086(13) 0.5770(10) 0.043(2) Uiso 0.25 1 d P B 2
H1HA H -0.1230 0.7853 0.5364 0.064 Uiso 0.25 1 calc PR B 2
H1HB H -0.1529 0.8004 0.6208 0.064 Uiso 0.25 1 calc PR B 2
H1HC H 0.0223 0.7682 0.5798 0.064 Uiso 0.25 1 calc PR B 2
C1S C 0.0054(11) 0.8506(7) 0.5609(5) 0.0439(19) Uiso 0.50 1 d P A 1
H1SA H 0.0524 0.9024 0.5741 0.053 Uiso 0.50 1 calc PR A 1
H1SB H 0.0844 0.7830 0.5625 0.053 Uiso 0.50 1 calc PR A 1
C2H C -0.095(2) 0.9154(13) 0.5679(9) 0.043(2) Uiso 0.25 1 d P B 2
H2HA H -0.2075 0.9526 0.5667 0.051 Uiso 0.25 1 calc PR B 2
H2HB H -0.0683 0.9367 0.6123 0.051 Uiso 0.25 1 calc PR B 2
C3H C -0.014(2) 0.9536(13) 0.5137(9) 0.043(2) Uiso 0.25 1 d P . 2
H3HA H -0.0444 0.9280 0.4718 0.051 Uiso 0.25 1 calc PR . 2
H3HB H 0.0948 0.9099 0.5162 0.051 Uiso 0.25 1 calc PR . 2
Cl3 Cl 0.86712(12) 0.21149(8) 0.22053(6) 0.0457(2) Uani 1 1 d . . .
Cl4 Cl 1.15038(14) 0.13447(9) 0.11223(6) 0.0485(3) Uani 1 1 d . . .
C2SA C 1.0810(9) 0.1719(7) 0.2025(4) 0.0314(16) Uiso 0.50 1 d P C 1
H2SA H 1.1194 0.2288 0.2138 0.038 Uiso 0.50 1 calc PR C 1
H2SB H 1.1242 0.1142 0.2337 0.038 Uiso 0.50 1 calc PR C 1
C2SB C 1.0612(12) 0.1300(9) 0.2033(6) 0.054(3) Uiso 0.50 1 d P C 2
H2SC H 1.0612 0.0593 0.2144 0.065 Uiso 0.50 1 calc PR C 2
H2SD H 1.1258 0.1488 0.2352 0.065 Uiso 0.50 1 calc PR C 2
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 0.01664(12) 0.02043(13) 0.01888(13) 0.00018(9) -0.00290(9) -0.00595(9)
P1 0.0172(4) 0.0215(4) 0.0181(4) -0.0006(3) -0.0018(3) -0.0079(3)
P2 0.0194(4) 0.0189(4) 0.0179(4) 0.0011(3) -0.0026(3) -0.0065(3)
N1 0.066(3) 0.0315(19) 0.069(3) 0.0041(18) -0.024(2) -0.0201(18)
C1 0.0184(14) 0.0256(16) 0.0160(14) 0.0001(12) -0.0012(12) -0.0089(12)
C2 0.0230(16) 0.0292(17) 0.0206(15) 0.0035(13) -0.0042(13) -0.0102(13)
C3 0.0217(15) 0.0268(17) 0.0201(15) 0.0025(12) -0.0042(13) -0.0073(13)
C4 0.0267(17) 0.0273(17) 0.0211(16) 0.0011(13) -0.0040(13) -0.0068(14)
C5 0.042(2) 0.0289(19) 0.0325(19) 0.0027(15) -0.0113(17) -0.0121(16)
C6 0.0113(14) 0.041(2) 0.044(2) 0.0031(17) -0.0017(14) -0.0049(14)
C7 0.0188(15) 0.0354(19) 0.0333(19) -0.0048(15) -0.0097(14) -0.0021(14)
C8 0.0271(17) 0.0269(17) 0.0287(18) 0.0043(14) -0.0087(15) -0.0005(14)
C9 0.0226(16) 0.0245(17) 0.041(2) -0.0055(15) -0.0098(15) 0.0026(13)
C10 0.0184(16) 0.041(2) 0.0263(18) -0.0082(15) -0.0012(14) 0.0050(14)
C11 0.0216(15) 0.0226(16) 0.0230(16) -0.0001(12) -0.0059(13) -0.0088(12)
C12 0.0262(17) 0.0283(18) 0.0294(18) -0.0030(14) 0.0010(14) -0.0106(14)
C13 0.0328(19) 0.0266(18) 0.037(2) -0.0044(15) -0.0034(16) -0.0058(15)
C14 0.041(2) 0.0272(18) 0.043(2) -0.0006(16) -0.0080(18) -0.0185(16)
C15 0.0293(18) 0.0323(19) 0.041(2) 0.0024(16) -0.0054(16) -0.0173(15)
C16 0.0227(16) 0.0271(17) 0.0287(17) -0.0015(13) -0.0026(14) -0.0087(13)
C21 0.0183(14) 0.0251(16) 0.0163(14) 0.0008(12) -0.0005(12) -0.0062(12)
C22 0.0305(18) 0.0327(18) 0.0237(17) 0.0030(14) -0.0077(14) -0.0139(15)
C23 0.0324(18) 0.0346(19) 0.0228(17) -0.0005(14) -0.0083(15) -0.0099(15)
C24 0.0329(18) 0.0338(19) 0.0200(16) 0.0069(14) -0.0023(14) -0.0087(15)
C25 0.0326(19) 0.041(2) 0.0269(18) 0.0062(15) -0.0032(15) -0.0220(16)
C26 0.0261(16) 0.0318(18) 0.0214(16) 0.0009(13) -0.0047(13) -0.0127(14)
C31 0.0169(14) 0.0254(16) 0.0197(15) 0.0038(12) -0.0019(12) -0.0071(12)
C32 0.0277(17) 0.0320(19) 0.0334(19) -0.0002(15) -0.0096(15) -0.0126(15)
C33 0.0246(18) 0.047(2) 0.048(2) 0.0042(18) -0.0194(17) -0.0132(16)
C34 0.0180(16) 0.037(2) 0.050(2) 0.0051(17) -0.0071(16) -0.0003(15)
C35 0.0277(17) 0.0255(17) 0.036(2) 0.0009(14) -0.0043(15) -0.0053(14)
C36 0.0222(16) 0.0268(17) 0.0264(17) 0.0023(13) -0.0047(13) -0.0074(13)
C41 0.0263(16) 0.0263(16) 0.0234(16) 0.0061(13) -0.0057(13) -0.0117(13)
C42 0.0347(19) 0.0277(18) 0.0295(18) 0.0064(14) -0.0069(15) -0.0140(15)
C43 0.059(3) 0.029(2) 0.040(2) 0.0088(16) -0.015(2) -0.0237(19)
C44 0.055(3) 0.046(2) 0.045(2) 0.022(2) -0.013(2) -0.034(2)
C45 0.042(2) 0.051(3) 0.041(2) 0.0165(19) -0.0062(19) -0.027(2)
C46 0.0334(19) 0.036(2) 0.0299(19) 0.0087(15) -0.0020(16) -0.0141(16)
C51 0.0204(15) 0.0257(16) 0.0189(15) 0.0039(12) -0.0020(12) -0.0058(12)
C52 0.0225(16) 0.0305(18) 0.0268(17) 0.0021(14) -0.0027(14) -0.0073(14)
C53 0.0236(17) 0.037(2) 0.040(2) 0.0079(16) -0.0051(16) -0.0068(15)
C54 0.0289(19) 0.036(2) 0.041(2) 0.0030(17) -0.0014(17) 0.0068(16)
C55 0.047(2) 0.0254(19) 0.046(2) -0.0085(17) -0.010(2) 0.0015(17)
C56 0.0337(19) 0.0263(18) 0.0321(19) -0.0035(14) -0.0098(16) -0.0026(15)
C61 0.0224(15) 0.0282(17) 0.0180(15) -0.0019(12) -0.0021(13) -0.0049(13)
C62 0.0322(18) 0.0307(18) 0.0239(17) -0.0008(14) -0.0083(14) -0.0098(15)
C63 0.0339(19) 0.040(2) 0.0299(19) -0.0061(16) -0.0085(16) -0.0131(16)
C64 0.0321(19) 0.055(3) 0.0227(18) -0.0016(16) -0.0083(16) -0.0054(18)
C65 0.036(2) 0.057(3) 0.0233(18) 0.0130(17) -0.0070(16) -0.0073(19)
C66 0.0255(17) 0.039(2) 0.0239(17) 0.0057(15) -0.0017(14) -0.0076(15)
Cl1 0.0498(12) 0.0668(14) 0.0234(9) -0.0033(9) -0.0018(8) -0.0288(11)
Cl2 0.0490(11) 0.0385(10) 0.0268(9) 0.0011(8) 0.0022(8) 0.0023(9)
Cl3 0.0362(5) 0.0455(6) 0.0554(6) 0.0006(5) -0.0015(5) -0.0145(4)
Cl4 0.0515(6) 0.0435(6) 0.0502(6) -0.0009(5) 0.0062(5) -0.0195(5)
_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 2.2947(8) . ?
Ru1 P2 2.3050(9) . ?
Ru1 C1 1.958(3) . ?
Ru1 C6 2.221(3) . ?
Ru1 C7 2.241(3) . ?
Ru1 C8 2.256(3) . ?
Ru1 C9 2.269(3) . ?
Ru1 C10 2.233(3) . ?
P1 C11 1.828(3) . ?
P1 C21 1.847(3) . ?
P1 C31 1.838(3) . ?
P2 C41 1.840(3) . ?
P2 C51 1.835(3) . ?
P2 C61 1.850(3) . ?
N1 C5 1.148(5) . ?
C1 C2 1.230(4) . ?
C2 C3 1.346(5) . ?
C3 C4 1.215(5) . ?
C4 C5 1.362(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.424(5) . ?
C6 C10 1.412(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.412(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.422(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(5) . ?
C11 C16 1.396(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9300 . ?
C21 C22 1.397(4) . ?
C21 C26 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9300 . ?
C31 C32 1.400(4) . ?
C31 C36 1.392(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9300 . ?
C41 C42 1.382(5) . ?
C41 C46 1.404(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.401(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.372(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(5) . ?
C46 H46 0.9300 . ?
C51 C52 1.401(5) . ?
C51 C56 1.389(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.383(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.399(5) . ?
C56 H56 0.9300 . ?
C61 C62 1.394(5) . ?
C61 C66 1.391(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.389(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.390(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.385(5) . ?
C66 H66 0.9300 . ?
Cl1 C1S 1.712(9) . ?
Cl2 C1S 1.761(9) . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1H C2H 1.43(2) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
C2H H2HA 0.9700 . ?
C2H H2HB 0.9700 . ?
C2H C3H 1.34(2) . ?
C3H C3H 1.41(3) 2_576 ?
C3H H3HA 0.9700 . ?
C3H H3HB 0.9700 . ?
Cl3 C2SA 1.790(8) . ?
Cl3 C2SB 1.730(10) . ?
Cl4 C2SA 1.745(8) . ?
Cl4 C2SB 1.775(10) . ?
C2SA H2SA 0.9700 . ?
C2SA H2SB 0.9700 . ?
C2SB H2SC 0.9700 . ?
C2SB H2SD 0.9700 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 100.40(3) . . ?
C1 Ru1 P1 93.66(9) . . ?
C1 Ru1 P2 88.87(9) . . ?
C1 Ru1 C6 91.14(14) . . ?
C1 Ru1 C7 96.61(13) . . ?
C1 Ru1 C8 130.43(13) . . ?
C1 Ru1 C9 152.58(13) . . ?
C1 Ru1 C10 120.17(14) . . ?
C6 Ru1 P1 116.87(10) . . ?
C6 Ru1 P2 142.64(10) . . ?
C6 Ru1 C7 37.23(13) . . ?
C6 Ru1 C8 61.27(14) . . ?
C6 Ru1 C9 61.49(14) . . ?
C6 Ru1 C10 36.95(14) . . ?
C7 Ru1 P1 152.03(10) . . ?
C7 Ru1 P2 105.73(10) . . ?
C7 Ru1 C8 36.43(13) . . ?
C7 Ru1 C9 61.19(13) . . ?
C8 Ru1 P1 134.80(9) . . ?
C8 Ru1 P2 91.15(10) . . ?
C8 Ru1 C9 36.36(13) . . ?
C9 Ru1 P1 99.99(9) . . ?
C9 Ru1 P2 111.60(10) . . ?
C10 Ru1 P1 90.71(9) . . ?
C10 Ru1 P2 148.33(11) . . ?
C10 Ru1 C7 61.68(13) . . ?
C10 Ru1 C8 61.09(13) . . ?
C10 Ru1 C9 36.82(14) . . ?
C11 P1 Ru1 110.50(11) . . ?
C11 P1 C21 102.61(15) . . ?
C11 P1 C31 105.21(14) . . ?
C21 P1 Ru1 114.65(10) . . ?
C31 P1 Ru1 124.23(11) . . ?
C31 P1 C21 96.96(14) . . ?
C41 P2 Ru1 119.21(12) . . ?
C41 P2 C61 102.04(15) . . ?
C51 P2 Ru1 121.61(10) . . ?
C51 P2 C41 100.04(15) . . ?
C51 P2 C61 103.70(15) . . ?
C61 P2 Ru1 107.69(11) . . ?
C2 C1 Ru1 171.9(3) . . ?
C1 C2 C3 178.9(4) . . ?
C4 C3 C2 178.7(4) . . ?
C3 C4 C5 176.6(4) . . ?
N1 C5 C4 179.8(5) . . ?
Ru1 C6 H6 121.6 . . ?
C7 C6 Ru1 72.13(19) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Ru1 72.00(19) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.0(3) . . ?
Ru1 C7 H7 122.4 . . ?
C6 C7 Ru1 70.64(19) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Ru1 72.38(19) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.3 . . ?
Ru1 C8 H8 122.7 . . ?
C7 C8 Ru1 71.19(19) . . ?
C7 C8 H8 125.4 . . ?
C7 C8 C9 109.1(3) . . ?
C9 C8 Ru1 72.32(19) . . ?
C9 C8 H8 125.4 . . ?
Ru1 C9 H9 123.7 . . ?
C8 C9 Ru1 71.32(19) . . ?
C8 C9 H9 126.4 . . ?
C8 C9 C10 107.2(3) . . ?
C10 C9 Ru1 70.23(19) . . ?
C10 C9 H9 126.4 . . ?
Ru1 C10 H10 121.8 . . ?
C6 C10 Ru1 71.05(19) . . ?
C6 C10 C9 108.2(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Ru1 72.95(19) . . ?
C9 C10 H10 125.9 . . ?
C12 C11 P1 121.1(2) . . ?
C16 C11 P1 120.2(2) . . ?
C16 C11 C12 118.3(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C22 C21 P1 120.5(2) . . ?
C26 C21 P1 120.6(2) . . ?
C26 C21 C22 118.7(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C32 C31 P1 122.2(3) . . ?
C36 C31 P1 118.4(2) . . ?
C36 C31 C32 118.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P2 120.4(3) . . ?
C42 C41 C46 118.6(3) . . ?
C46 C41 P2 120.9(3) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C52 C51 P2 118.9(3) . . ?
C56 C51 P2 122.5(3) . . ?
C56 C51 C52 118.6(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.3(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(4) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.2(3) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C62 C61 P2 118.9(3) . . ?
C66 C61 P2 122.2(3) . . ?
C66 C61 C62 118.6(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 H65 119.6 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.5(4) . . ?
C65 C66 H66 119.7 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C2H C1H H1HA 109.5 . . ?
C2H C1H H1HB 109.5 . . ?
C2H C1H H1HC 109.5 . . ?
Cl1 C1S Cl2 111.9(5) . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
C1H C2H H2HA 106.0 . . ?
C1H C2H H2HB 106.0 . . ?
H2HA C2H H2HB 106.3 . . ?
C3H C2H C1H 125.2(17) . . ?
C3H C2H H2HA 106.0 . . ?
C3H C2H H2HB 106.0 . . ?
C2H C3H C3H 143(2) . 2_576 ?
C2H C3H H3HA 101.2 . . ?
C2H C3H H3HB 101.2 . . ?
C3H C3H H3HA 101.2 2_576 . ?
C3H C3H H3HB 101.2 2_576 . ?
H3HA C3H H3HB 104.5 . . ?
C2SB Cl3 C2SA 20.9(4) . . ?
C2SA Cl4 C2SB 21.0(4) . . ?
Cl3 C2SA H2SA 109.2 . . ?
Cl3 C2SA H2SB 109.2 . . ?
Cl4 C2SA Cl3 112.0(4) . . ?
Cl4 C2SA H2SA 109.2 . . ?
Cl4 C2SA H2SB 109.2 . . ?
H2SA C2SA H2SB 107.9 . . ?
Cl3 C2SB Cl4 113.5(6) . . ?
Cl3 C2SB H2SC 108.9 . . ?
Cl3 C2SB H2SD 108.9 . . ?
Cl4 C2SB H2SC 108.9 . . ?
Cl4 C2SB H2SD 108.9 . . ?
H2SC C2SB H2SD 107.7 . . ?


data_4B_12srv108
_database_code_depnum_ccdc_archive 'CCDC 916019'
#TrackingRef 'web_deposit_cif_file_1_DmitryYufit_1355737964.4B.cif'
_audit_creation_date             2012-05-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C41 H39 N P2 Ru'
_chemical_formula_sum            'C41 H39 N P2 Ru'
_chemical_formula_weight         708.74
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   10.2903(2)
_cell_length_b                   22.7951(5)
_cell_length_c                   14.8498(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.363(10)
_cell_angle_gamma                90.00
_cell_volume                     3305.92(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.4818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0568 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.5269.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
a combination of 4 sets of \w scans each set at different \f and/or
2\q angles and each scan (5 s exposure) covering -0.200\% degrees in \w.
The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52188
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed 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                6925
_reflns_number_total             8382
_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    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+6.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1075
_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.
Relatively high peak of residual density can not correspond to any additional
atom as it is located in chemically and crystallographically non-sensical position
at the distance of 1.2A from H11c. This peak is an artifact and probably caused
by some minor twinning/contamination of the crystal.
;
_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 0.13323(2) 0.604089(9) 0.273008(14) 0.01721(7) Uani 1 1 d . . .
P1 P -0.01878(7) 0.62967(3) 0.12904(5) 0.01886(13) Uani 1 1 d . . .
P2 P 0.03155(7) 0.51520(3) 0.23782(5) 0.01882(13) Uani 1 1 d . . .
N1 N 0.5902(4) 0.6050(2) -0.0812(2) 0.0763(15) Uani 1 1 d . . .
C1 C 0.2516(3) 0.57816(11) 0.19928(19) 0.0227(5) Uani 1 1 d . . .
C2 C 0.3275(3) 0.56738(13) 0.1525(2) 0.0283(6) Uani 1 1 d . . .
C3 C 0.4027(4) 0.56861(16) 0.0916(2) 0.0385(7) Uani 1 1 d . . .
C4 C 0.4682(4) 0.5715(2) 0.0378(3) 0.0522(10) Uani 1 1 d . . .
C5 C 0.5314(4) 0.5885(2) -0.0298(3) 0.0587(11) Uani 1 1 d . . .
C6 C 0.3080(3) 0.65595(12) 0.36958(18) 0.0222(5) Uani 1 1 d . . .
C7 C 0.2881(3) 0.60335(12) 0.41677(18) 0.0212(5) Uani 1 1 d . . .
C8 C 0.1553(3) 0.60707(11) 0.42895(17) 0.0208(5) Uani 1 1 d . . .
C9 C 0.0922(3) 0.66063(12) 0.38747(18) 0.0223(5) Uani 1 1 d . . .
C10 C 0.1879(3) 0.69086(12) 0.35056(18) 0.0225(5) Uani 1 1 d . . .
C11 C 0.4377(3) 0.67210(14) 0.3504(2) 0.0303(6) Uani 1 1 d . . .
H11A H 0.4713 0.6388 0.3250 0.045 Uiso 1 1 calc R . .
H11B H 0.5049 0.6842 0.4085 0.045 Uiso 1 1 calc R . .
H11C H 0.4201 0.7037 0.3055 0.045 Uiso 1 1 calc R . .
C12 C 0.3920(3) 0.55620(13) 0.4552(2) 0.0297(6) Uani 1 1 d . . .
H12A H 0.3461 0.5199 0.4580 0.044 Uiso 1 1 calc R . .
H12B H 0.4490 0.5668 0.5177 0.044 Uiso 1 1 calc R . .
H12C H 0.4476 0.5516 0.4145 0.044 Uiso 1 1 calc R . .
C13 C 0.1037(3) 0.56529(14) 0.4870(2) 0.0299(6) Uani 1 1 d . . .
H13A H 0.0055 0.5672 0.4678 0.045 Uiso 1 1 calc R . .
H13B H 0.1406 0.5756 0.5528 0.045 Uiso 1 1 calc R . .
H13C H 0.1316 0.5262 0.4777 0.045 Uiso 1 1 calc R . .
C14 C -0.0361(3) 0.68791(14) 0.3953(2) 0.0313(6) Uani 1 1 d . . .
H14A H -0.0899 0.7027 0.3344 0.047 Uiso 1 1 calc R . .
H14B H -0.0129 0.7196 0.4402 0.047 Uiso 1 1 calc R . .
H14C H -0.0879 0.6590 0.4163 0.047 Uiso 1 1 calc R . .
C15 C 0.1695(3) 0.75236(12) 0.3135(2) 0.0308(6) Uani 1 1 d . . .
H15A H 0.2330 0.7599 0.2794 0.046 Uiso 1 1 calc R . .
H15B H 0.1861 0.7793 0.3656 0.046 Uiso 1 1 calc R . .
H15C H 0.0776 0.7573 0.2718 0.046 Uiso 1 1 calc R . .
C16 C -0.1148(3) 0.56367(12) 0.07150(18) 0.0221(5) Uani 1 1 d . . .
H16A H -0.2006 0.5612 0.0855 0.026 Uiso 1 1 calc R . .
H16B H -0.1355 0.5665 0.0032 0.026 Uiso 1 1 calc R . .
C17 C -0.0293(3) 0.50856(12) 0.10802(18) 0.0225(5) Uani 1 1 d . . .
H17A H 0.0474 0.5065 0.0834 0.027 Uiso 1 1 calc R . .
H17B H -0.0847 0.4736 0.0888 0.027 Uiso 1 1 calc R . .
C21 C -0.1513(3) 0.68410(12) 0.12595(18) 0.0225(5) Uani 1 1 d . . .
C22 C -0.2654(3) 0.66916(14) 0.1541(2) 0.0285(6) Uani 1 1 d . . .
H22 H -0.2787 0.6304 0.1687 0.034 Uiso 1 1 calc R . .
C23 C -0.3583(3) 0.71208(15) 0.1603(2) 0.0343(7) Uani 1 1 d . . .
H23 H -0.4343 0.7017 0.1778 0.041 Uiso 1 1 calc R . .
C24 C -0.3383(3) 0.77018(15) 0.1404(2) 0.0365(7) Uani 1 1 d . . .
H24 H -0.3993 0.7989 0.1464 0.044 Uiso 1 1 calc R . .
C25 C -0.2272(3) 0.78543(14) 0.1115(2) 0.0338(7) Uani 1 1 d . . .
H25 H -0.2145 0.8243 0.0972 0.041 Uiso 1 1 calc R . .
C26 C -0.1351(3) 0.74282(12) 0.1040(2) 0.0268(6) Uani 1 1 d . . .
H26 H -0.0613 0.7534 0.0840 0.032 Uiso 1 1 calc R . .
C31 C 0.0518(3) 0.65978(11) 0.03917(18) 0.0212(5) Uani 1 1 d . . .
C32 C -0.0194(3) 0.65602(12) -0.05769(19) 0.0249(5) Uani 1 1 d . . .
H32 H -0.1064 0.6394 -0.0777 0.030 Uiso 1 1 calc R . .
C33 C 0.0379(3) 0.67682(13) -0.1245(2) 0.0298(6) Uani 1 1 d . . .
H33 H -0.0095 0.6733 -0.1888 0.036 Uiso 1 1 calc R . .
C34 C 0.1662(3) 0.70294(13) -0.0951(2) 0.0312(6) Uani 1 1 d . . .
H34 H 0.2051 0.7166 -0.1398 0.037 Uiso 1 1 calc R . .
C35 C 0.2363(3) 0.70873(14) 0.0007(2) 0.0311(6) Uani 1 1 d . . .
H35 H 0.3213 0.7271 0.0204 0.037 Uiso 1 1 calc R . .
C36 C 0.1797(3) 0.68701(12) 0.0677(2) 0.0266(6) Uani 1 1 d . . .
H36 H 0.2275 0.6907 0.1320 0.032 Uiso 1 1 calc R . .
C41 C -0.1268(3) 0.49919(12) 0.26419(18) 0.0214(5) Uani 1 1 d . . .
C42 C -0.1943(3) 0.44534(13) 0.2395(2) 0.0282(6) Uani 1 1 d . . .
H42 H -0.1541 0.4157 0.2144 0.034 Uiso 1 1 calc R . .
C43 C -0.3203(3) 0.43597(14) 0.2522(2) 0.0331(7) Uani 1 1 d . . .
H43 H -0.3644 0.4001 0.2353 0.040 Uiso 1 1 calc R . .
C44 C -0.3808(3) 0.47967(15) 0.2898(2) 0.0339(7) Uani 1 1 d . . .
H44 H -0.4654 0.4732 0.2983 0.041 Uiso 1 1 calc R . .
C45 C -0.3151(3) 0.53314(14) 0.3148(2) 0.0298(6) Uani 1 1 d . . .
H45 H -0.3555 0.5626 0.3403 0.036 Uiso 1 1 calc R . .
C46 C -0.1886(3) 0.54268(12) 0.30178(19) 0.0233(5) Uani 1 1 d . . .
H46 H -0.1451 0.5786 0.3185 0.028 Uiso 1 1 calc R . .
C51 C 0.1368(3) 0.45077(11) 0.28350(18) 0.0202(5) Uani 1 1 d . . .
C52 C 0.2383(3) 0.43305(11) 0.24495(19) 0.0217(5) Uani 1 1 d . . .
H52 H 0.2486 0.4527 0.1928 0.026 Uiso 1 1 calc R . .
C53 C 0.3235(3) 0.38636(12) 0.2841(2) 0.0254(6) Uani 1 1 d . . .
H53 H 0.3896 0.3745 0.2572 0.031 Uiso 1 1 calc R . .
C54 C 0.3112(3) 0.35699(13) 0.3630(2) 0.0291(6) Uani 1 1 d . . .
H54 H 0.3689 0.3257 0.3891 0.035 Uiso 1 1 calc R . .
C55 C 0.2129(3) 0.37450(14) 0.4025(2) 0.0327(6) Uani 1 1 d . . .
H55 H 0.2050 0.3554 0.4558 0.039 Uiso 1 1 calc R . .
C56 C 0.1252(3) 0.42089(13) 0.3624(2) 0.0277(6) Uani 1 1 d . . .
H56 H 0.0581 0.4320 0.3888 0.033 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 0.01864(11) 0.01758(11) 0.01677(11) 0.00091(7) 0.00753(8) 0.00082(7)
P1 0.0209(3) 0.0191(3) 0.0173(3) 0.0009(2) 0.0071(2) 0.0012(2)
P2 0.0220(3) 0.0184(3) 0.0183(3) 0.0000(2) 0.0094(2) 0.0003(2)
N1 0.0342(17) 0.166(5) 0.0285(16) 0.010(2) 0.0102(14) -0.016(2)
C1 0.0271(13) 0.0181(12) 0.0227(12) 0.0027(10) 0.0074(10) -0.0021(10)
C2 0.0276(14) 0.0272(14) 0.0323(15) -0.0006(11) 0.0127(12) -0.0004(11)
C3 0.0375(17) 0.0428(19) 0.0405(18) -0.0080(14) 0.0199(15) -0.0059(14)
C4 0.044(2) 0.070(3) 0.055(2) -0.023(2) 0.0346(19) -0.0158(19)
C5 0.042(2) 0.090(3) 0.043(2) -0.003(2) 0.0110(18) 0.002(2)
C6 0.0223(12) 0.0241(13) 0.0201(12) 0.0008(10) 0.0065(10) -0.0014(10)
C7 0.0193(12) 0.0287(13) 0.0158(11) 0.0007(10) 0.0058(9) -0.0012(10)
C8 0.0234(12) 0.0247(13) 0.0139(11) -0.0023(9) 0.0054(9) -0.0007(10)
C9 0.0226(12) 0.0256(13) 0.0180(12) -0.0041(10) 0.0054(10) 0.0019(10)
C10 0.0251(13) 0.0201(12) 0.0204(12) -0.0007(10) 0.0043(10) 0.0000(10)
C11 0.0270(14) 0.0310(15) 0.0337(15) 0.0018(12) 0.0109(12) -0.0065(11)
C12 0.0267(14) 0.0264(14) 0.0327(15) 0.0058(12) 0.0047(12) 0.0043(11)
C13 0.0311(15) 0.0381(16) 0.0213(13) 0.0038(11) 0.0096(11) -0.0047(12)
C14 0.0262(14) 0.0387(16) 0.0279(14) -0.0102(12) 0.0068(11) 0.0061(12)
C15 0.0372(16) 0.0195(13) 0.0313(15) -0.0007(11) 0.0044(13) 0.0013(11)
C16 0.0224(12) 0.0241(13) 0.0177(12) -0.0012(10) 0.0035(10) -0.0013(10)
C17 0.0295(14) 0.0214(12) 0.0183(12) -0.0024(10) 0.0098(10) -0.0014(10)
C21 0.0230(12) 0.0259(13) 0.0176(12) -0.0013(10) 0.0051(10) 0.0041(10)
C22 0.0273(14) 0.0335(15) 0.0261(14) 0.0035(12) 0.0102(11) 0.0064(12)
C23 0.0274(15) 0.0485(19) 0.0282(15) 0.0030(13) 0.0105(12) 0.0088(13)
C24 0.0392(17) 0.0419(18) 0.0262(14) 0.0001(13) 0.0073(13) 0.0210(14)
C25 0.0427(18) 0.0262(14) 0.0291(15) 0.0013(12) 0.0065(13) 0.0096(13)
C26 0.0289(14) 0.0258(14) 0.0238(13) 0.0014(11) 0.0057(11) 0.0034(11)
C31 0.0261(13) 0.0206(12) 0.0192(12) 0.0024(9) 0.0103(10) 0.0037(10)
C32 0.0291(14) 0.0239(13) 0.0213(13) -0.0010(10) 0.0072(11) 0.0013(11)
C33 0.0434(17) 0.0280(14) 0.0190(13) 0.0031(11) 0.0114(12) 0.0048(12)
C34 0.0381(16) 0.0323(15) 0.0296(15) 0.0086(12) 0.0197(13) 0.0048(12)
C35 0.0292(15) 0.0336(15) 0.0327(15) 0.0091(12) 0.0132(12) -0.0021(12)
C36 0.0308(14) 0.0260(13) 0.0233(13) 0.0038(11) 0.0090(11) -0.0009(11)
C41 0.0221(12) 0.0237(12) 0.0191(12) 0.0028(10) 0.0075(10) -0.0001(10)
C42 0.0313(15) 0.0256(14) 0.0292(14) -0.0021(11) 0.0118(12) -0.0031(11)
C43 0.0290(15) 0.0335(16) 0.0355(16) 0.0001(13) 0.0083(13) -0.0110(12)
C44 0.0203(13) 0.0427(18) 0.0392(17) 0.0074(14) 0.0100(12) -0.0037(12)
C45 0.0236(13) 0.0337(15) 0.0348(15) 0.0047(12) 0.0132(12) 0.0062(11)
C46 0.0229(13) 0.0241(13) 0.0231(12) 0.0008(10) 0.0078(10) -0.0008(10)
C51 0.0238(12) 0.0174(11) 0.0213(12) -0.0002(9) 0.0097(10) 0.0002(9)
C52 0.0234(12) 0.0204(12) 0.0231(12) -0.0020(10) 0.0101(10) -0.0036(10)
C53 0.0248(13) 0.0227(13) 0.0313(14) -0.0048(11) 0.0122(11) -0.0006(10)
C54 0.0312(15) 0.0245(14) 0.0301(14) 0.0024(11) 0.0075(12) 0.0051(11)
C55 0.0442(18) 0.0292(15) 0.0270(14) 0.0082(12) 0.0147(13) 0.0069(13)
C56 0.0329(15) 0.0283(14) 0.0269(14) 0.0028(11) 0.0163(12) 0.0064(12)
_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 2.2914(7) . ?
Ru1 P2 2.2647(7) . ?
Ru1 C1 1.968(3) . ?
Ru1 C6 2.250(3) . ?
Ru1 C7 2.226(3) . ?
Ru1 C8 2.256(2) . ?
Ru1 C9 2.276(3) . ?
Ru1 C10 2.269(3) . ?
P1 C16 1.854(3) . ?
P1 C21 1.834(3) . ?
P1 C31 1.841(3) . ?
P2 C17 1.836(3) . ?
P2 C41 1.829(3) . ?
P2 C51 1.824(3) . ?
N1 C5 1.176(5) . ?
C1 C2 1.223(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.198(5) . ?
C4 C5 1.411(6) . ?
C6 C7 1.436(4) . ?
C6 C10 1.421(4) . ?
C6 C11 1.495(4) . ?
C7 C8 1.436(4) . ?
C7 C12 1.497(4) . ?
C8 C9 1.428(4) . ?
C8 C13 1.490(4) . ?
C9 C10 1.444(4) . ?
C9 C14 1.497(4) . ?
C10 C15 1.496(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.532(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C21 C22 1.407(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(4) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.401(4) . ?
C41 C46 1.387(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.399(4) . ?
C51 C56 1.393(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.391(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.378(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.396(4) . ?
C56 H56 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ru1 P1 83.25(3) . . ?
P2 Ru1 C9 119.87(7) . . ?
P2 Ru1 C10 156.90(7) . . ?
C1 Ru1 P1 85.28(8) . . ?
C1 Ru1 P2 85.69(8) . . ?
C1 Ru1 C6 90.10(10) . . ?
C1 Ru1 C7 98.62(10) . . ?
C1 Ru1 C8 134.47(10) . . ?
C1 Ru1 C9 151.46(10) . . ?
C1 Ru1 C10 116.51(10) . . ?
C6 Ru1 P1 129.38(7) . . ?
C6 Ru1 P2 146.67(7) . . ?
C6 Ru1 C8 61.85(10) . . ?
C6 Ru1 C9 61.68(10) . . ?
C6 Ru1 C10 36.66(9) . . ?
C7 Ru1 P1 165.67(7) . . ?
C7 Ru1 P2 110.71(7) . . ?
C7 Ru1 C6 37.42(9) . . ?
C7 Ru1 C8 37.37(9) . . ?
C7 Ru1 C9 62.16(9) . . ?
C7 Ru1 C10 62.06(10) . . ?
C8 Ru1 P1 140.22(7) . . ?
C8 Ru1 P2 98.83(7) . . ?
C8 Ru1 C9 36.74(9) . . ?
C8 Ru1 C10 61.57(9) . . ?
C9 Ru1 P1 108.66(7) . . ?
C10 Ru1 P1 103.83(7) . . ?
C10 Ru1 C9 37.05(10) . . ?
C16 P1 Ru1 109.36(9) . . ?
C21 P1 Ru1 118.64(9) . . ?
C21 P1 C16 104.67(12) . . ?
C21 P1 C31 100.93(12) . . ?
C31 P1 Ru1 117.52(9) . . ?
C31 P1 C16 104.07(12) . . ?
C17 P2 Ru1 107.22(9) . . ?
C41 P2 Ru1 120.49(9) . . ?
C41 P2 C17 100.15(12) . . ?
C51 P2 Ru1 117.22(9) . . ?
C51 P2 C17 106.87(12) . . ?
C51 P2 C41 102.97(12) . . ?
C2 C1 Ru1 174.1(2) . . ?
C1 C2 C3 166.1(3) . . ?
C4 C3 C2 178.1(4) . . ?
C3 C4 C5 166.1(5) . . ?
N1 C5 C4 175.4(5) . . ?
C7 C6 Ru1 70.35(15) . . ?
C7 C6 C11 124.9(2) . . ?
C10 C6 Ru1 72.37(15) . . ?
C10 C6 C7 108.4(2) . . ?
C10 C6 C11 126.6(3) . . ?
C11 C6 Ru1 126.15(19) . . ?
C6 C7 Ru1 72.23(15) . . ?
C6 C7 C8 107.5(2) . . ?
C6 C7 C12 126.2(2) . . ?
C8 C7 Ru1 72.45(14) . . ?
C8 C7 C12 126.0(2) . . ?
C12 C7 Ru1 125.51(19) . . ?
C7 C8 Ru1 70.18(14) . . ?
C7 C8 C13 124.2(2) . . ?
C9 C8 Ru1 72.42(14) . . ?
C9 C8 C7 108.5(2) . . ?
C9 C8 C13 126.8(3) . . ?
C13 C8 Ru1 129.46(19) . . ?
C8 C9 Ru1 70.85(14) . . ?
C8 C9 C10 107.5(2) . . ?
C8 C9 C14 127.9(3) . . ?
C10 C9 Ru1 71.19(15) . . ?
C10 C9 C14 123.7(3) . . ?
C14 C9 Ru1 131.98(19) . . ?
C6 C10 Ru1 70.97(15) . . ?
C6 C10 C9 108.2(2) . . ?
C6 C10 C15 126.8(3) . . ?
C9 C10 Ru1 71.76(15) . . ?
C9 C10 C15 124.3(3) . . ?
C15 C10 Ru1 130.37(19) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.7 . . ?
P1 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 P1 109.81(18) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
P2 C17 H17A 110.6 . . ?
P2 C17 H17B 110.6 . . ?
C16 C17 P2 105.78(17) . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C22 C21 P1 120.8(2) . . ?
C26 C21 P1 120.7(2) . . ?
C26 C21 C22 118.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C32 C31 P1 121.7(2) . . ?
C36 C31 P1 119.7(2) . . ?
C36 C31 C32 118.6(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C42 C41 P2 121.4(2) . . ?
C46 C41 P2 119.8(2) . . ?
C46 C41 C42 118.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.8(3) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C52 C51 P2 120.8(2) . . ?
C56 C51 P2 120.6(2) . . ?
C56 C51 C52 118.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.9(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?