#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:12:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179681 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7000340
loop_
_publ_author_name
'Ledger, Araminta E. W.'
'Slatford, Paul A.'
'Lowe, John P.'
'Mahon, Mary F.'
'Whittlesey, Michael K.'
'Williams, Jonathan M. J.'
_publ_section_title
;
 Ruthenium xantphos complexes in hydrogen transfer processes:
 reactivity and mechanistic studies
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              716
_journal_paper_doi               10.1039/b813543f
_journal_year                    2009
_chemical_formula_sum            'C58 H49 O2 P3 Ru'
_chemical_formula_weight         971.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.599(1)
_cell_angle_beta                 92.909(1)
_cell_angle_gamma                113.854(1)
_cell_formula_units_Z            2
_cell_length_a                   11.0940(1)
_cell_length_b                   12.9620(1)
_cell_length_c                   18.1840(2)
_cell_measurement_reflns_used    29836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     2382.20(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44250
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0399
_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/[σ²(Fo²)+(0.0243P)²+1.8278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                9114
_reflns_number_total             10813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813543f.txt
_cod_data_source_block           Compound_18_k05jmjw1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.065706(17) -0.172826(14) 0.239271(10) 0.02002(6) Uani 1 1 d . . .
P1 P -0.27449(5) -0.29636(5) 0.18886(3) 0.02312(13) Uani 1 1 d . . .
P2 P 0.00782(6) -0.29405(5) 0.30645(3) 0.02386(13) Uani 1 1 d . A .
P3 P 0.06356(6) 0.00975(5) 0.28388(3) 0.02291(13) Uani 1 1 d . . .
O1 O 0.0976(2) -0.17773(19) 0.11061(12) 0.0629(6) Uani 1 1 d . . .
O2 O -0.17190(14) -0.46327(12) 0.19451(8) 0.0228(3) Uani 1 1 d . . .
C1 C 0.0346(2) -0.1778(2) 0.15880(14) 0.0349(6) Uani 1 1 d . . .
C2 C -0.2825(2) -0.39342(18) 0.11032(12) 0.0251(5) Uani 1 1 d . . .
C3 C -0.3363(2) -0.3966(2) 0.03895(13) 0.0322(5) Uani 1 1 d . . .
H3 H -0.3799 -0.3488 0.0280 0.039 Uiso 1 1 calc R . .
C4 C -0.3262(3) -0.4700(2) -0.01658(14) 0.0386(6) Uani 1 1 d . . .
H4 H -0.3621 -0.4709 -0.0653 0.046 Uiso 1 1 calc R . .
C5 C -0.2647(2) -0.5410(2) -0.00162(14) 0.0367(6) Uani 1 1 d . . .
H5 H -0.2586 -0.5901 -0.0403 0.044 Uiso 1 1 calc R . .
C6 C -0.2113(2) -0.54232(19) 0.06903(13) 0.0287(5) Uani 1 1 d . . .
C7 C -0.1483(2) -0.62137(19) 0.09375(14) 0.0316(5) Uani 1 1 d . . .
C8 C -0.0350(2) -0.55305(19) 0.15140(13) 0.0288(5) Uani 1 1 d . . .
C9 C 0.0839(2) -0.5645(2) 0.16100(15) 0.0377(6) Uani 1 1 d . . .
H9 H 0.1012 -0.6161 0.1290 0.045 Uiso 1 1 calc R . .
C10 C 0.1775(3) -0.5010(2) 0.21703(17) 0.0426(7) Uani 1 1 d . . .
H10 H 0.2570 -0.5118 0.2242 0.051 Uiso 1 1 calc R . .
C11 C 0.1572(2) -0.4223(2) 0.26278(16) 0.0373(6) Uani 1 1 d . . .
H11 H 0.2232 -0.3791 0.3005 0.045 Uiso 1 1 calc R . .
C12 C 0.0405(2) -0.40541(18) 0.25421(13) 0.0266(5) Uani 1 1 d . . .
C13 C -0.0528(2) -0.47476(18) 0.19986(13) 0.0246(5) Uani 1 1 d . . .
C14 C -0.2222(2) -0.46704(18) 0.12269(12) 0.0241(5) Uani 1 1 d . . .
C15 C -0.1008(3) -0.6704(2) 0.02847(16) 0.0456(7) Uani 1 1 d . . .
H15A H -0.0336 -0.6086 0.0049 0.068 Uiso 1 1 calc R . .
H15B H -0.1758 -0.7120 -0.0075 0.068 Uiso 1 1 calc R . .
H15C H -0.0628 -0.7218 0.0463 0.068 Uiso 1 1 calc R . .
C16 C -0.2527(3) -0.7197(2) 0.13037(16) 0.0404(6) Uani 1 1 d . . .
H16A H -0.2123 -0.7686 0.1498 0.061 Uiso 1 1 calc R . .
H16B H -0.3255 -0.7638 0.0937 0.061 Uiso 1 1 calc R . .
H16C H -0.2867 -0.6895 0.1709 0.061 Uiso 1 1 calc R . .
C17 C -0.3753(3) -0.2253(2) 0.14934(14) 0.0368(6) Uani 1 1 d . . .
C18 C -0.5084(3) -0.2589(3) 0.16194(18) 0.0520(8) Uani 1 1 d . . .
H18 H -0.5500 -0.3208 0.1912 0.062 Uiso 1 1 calc R . .
C19 C -0.5806(4) -0.2026(4) 0.1320(2) 0.0807(14) Uani 1 1 d . . .
H19 H -0.6711 -0.2266 0.1412 0.097 Uiso 1 1 calc R . .
C20 C -0.5244(5) -0.1143(4) 0.0900(2) 0.0908(17) Uani 1 1 d . . .
H20 H -0.5744 -0.0755 0.0710 0.109 Uiso 1 1 calc R . .
C21 C -0.3924(5) -0.0808(3) 0.0750(2) 0.0848(14) Uani 1 1 d . . .
H21 H -0.3528 -0.0204 0.0444 0.102 Uiso 1 1 calc R . .
C22 C -0.3180(3) -0.1363(3) 0.10532(17) 0.0570(9) Uani 1 1 d . . .
H22 H -0.2277 -0.1127 0.0955 0.068 Uiso 1 1 calc R . .
C23 C -0.3904(2) -0.3933(2) 0.24878(13) 0.0283(5) Uani 1 1 d . . .
C24 C -0.4129(3) -0.3493(3) 0.31441(18) 0.0748(12) Uani 1 1 d . . .
H24 H -0.3683 -0.2706 0.3276 0.090 Uiso 1 1 calc R . .
C25 C -0.4999(4) -0.4185(4) 0.3614(2) 0.1027(18) Uani 1 1 d . . .
H25 H -0.5155 -0.3866 0.4061 0.123 Uiso 1 1 calc R . .
C26 C -0.5638(3) -0.5329(3) 0.34374(18) 0.0674(10) Uani 1 1 d . . .
H26 H -0.6212 -0.5804 0.3768 0.081 Uiso 1 1 calc R . .
C27 C -0.5445(3) -0.5780(2) 0.27853(17) 0.0459(7) Uani 1 1 d . . .
H27 H -0.5897 -0.6568 0.2656 0.055 Uiso 1 1 calc R . .
C28 C -0.4586(2) -0.5083(2) 0.23111(15) 0.0340(6) Uani 1 1 d . . .
H28 H -0.4463 -0.5401 0.1855 0.041 Uiso 1 1 calc R . .
C29 C 0.1728(2) -0.2198(2) 0.35443(15) 0.0365(6) Uani 1 1 d . . .
C30 C 0.2014(3) -0.2204(2) 0.42972(17) 0.0523(8) Uani 1 1 d . . .
H30 H 0.1337 -0.2622 0.4600 0.063 Uiso 1 1 calc R . .
C31 C 0.3296(4) -0.1596(3) 0.4603(3) 0.0813(14) Uani 1 1 d . . .
H31 H 0.3488 -0.1594 0.5118 0.098 Uiso 1 1 calc R . .
C32 C 0.4282(4) -0.1003(3) 0.4175(3) 0.0892(16) Uani 1 1 d . . .
H32 H 0.5152 -0.0587 0.4394 0.107 Uiso 1 1 calc R . .
C33 C 0.4021(3) -0.1005(3) 0.3424(3) 0.0761(12) Uani 1 1 d . . .
H33 H 0.4714 -0.0606 0.3124 0.091 Uiso 1 1 calc R . .
C34 C 0.2732(3) -0.1597(2) 0.3109(2) 0.0504(8) Uani 1 1 d . . .
H34 H 0.2545 -0.1589 0.2594 0.060 Uiso 1 1 calc R . .
C35 C -0.0885(3) -0.37278(19) 0.38015(13) 0.0315(5) Uani 1 1 d . . .
C36 C -0.1307(11) -0.3162(10) 0.4366(5) 0.041(2) Uani 0.50 1 d P A 1
H36 H -0.1121 -0.2385 0.4331 0.049 Uiso 0.50 1 calc PR A 1
C37 C -0.1971(14) -0.3697(11) 0.4958(6) 0.047(3) Uani 0.50 1 d P A 1
H37 H -0.2129 -0.3280 0.5357 0.056 Uiso 0.50 1 calc PR A 1
C38 C -0.239(2) -0.483(3) 0.4951(17) 0.052(6) Uani 0.50 1 d P A 1
H38 H -0.2936 -0.5218 0.5321 0.062 Uiso 0.50 1 calc PR A 1
C39 C -0.2043(11) -0.5439(10) 0.4432(7) 0.072(4) Uani 0.50 1 d P A 1
H39 H -0.2279 -0.6225 0.4468 0.087 Uiso 0.50 1 calc PR A 1
C40 C -0.1340(8) -0.4883(8) 0.3850(5) 0.050(2) Uani 0.50 1 d P A 1
H40 H -0.1165 -0.5319 0.3469 0.060 Uiso 0.50 1 calc PR A 1
C41 C -0.0305(2) 0.09789(19) 0.30007(13) 0.0274(5) Uani 1 1 d . . .
C42 C -0.1658(3) 0.0553(2) 0.29064(17) 0.0451(7) Uani 1 1 d . . .
H42 H -0.2146 -0.0221 0.2746 0.054 Uiso 1 1 calc R . .
C43 C -0.2323(3) 0.1237(3) 0.3042(2) 0.0616(10) Uani 1 1 d . . .
H43 H -0.3260 0.0926 0.2970 0.074 Uiso 1 1 calc R . .
C44 C -0.1656(3) 0.2346(3) 0.32767(16) 0.0495(7) Uani 1 1 d . . .
H44 H -0.2119 0.2808 0.3376 0.059 Uiso 1 1 calc R . .
C45 C -0.0312(4) 0.2784(3) 0.3367(2) 0.0710(11) Uani 1 1 d . . .
H45 H 0.0169 0.3559 0.3525 0.085 Uiso 1 1 calc R . .
C46 C 0.0356(3) 0.2107(2) 0.3231(2) 0.0616(10) Uani 1 1 d . . .
H46 H 0.1294 0.2427 0.3297 0.074 Uiso 1 1 calc R . .
C47 C 0.1662(2) 0.0505(2) 0.37254(14) 0.0345(6) Uani 1 1 d . . .
C48 C 0.1122(3) -0.0093(3) 0.43187(14) 0.0446(7) Uani 1 1 d . . .
H48 H 0.0315 -0.0748 0.4244 0.053 Uiso 1 1 calc R . .
C49 C 0.1737(4) 0.0243(4) 0.50252(17) 0.0691(11) Uani 1 1 d . . .
H49 H 0.1344 -0.0177 0.5429 0.083 Uiso 1 1 calc R . .
C50 C 0.2903(5) 0.1173(4) 0.5142(2) 0.0875(16) Uani 1 1 d . . .
H50 H 0.3312 0.1413 0.5627 0.105 Uiso 1 1 calc R . .
C51 C 0.3481(4) 0.1760(3) 0.4556(3) 0.0821(14) Uani 1 1 d . . .
H51 H 0.4307 0.2393 0.4635 0.098 Uiso 1 1 calc R . .
C52 C 0.2870(3) 0.1439(3) 0.3845(2) 0.0578(9) Uani 1 1 d . . .
H52 H 0.3275 0.1855 0.3443 0.069 Uiso 1 1 calc R . .
C53 C 0.1785(2) 0.08966(19) 0.21724(14) 0.0307(5) Uani 1 1 d . . .
C54 C 0.1407(3) 0.1455(2) 0.16389(16) 0.0440(7) Uani 1 1 d . . .
H54 H 0.0569 0.1492 0.1644 0.053 Uiso 1 1 calc R . .
C55 C 0.2240(3) 0.1962(3) 0.10951(18) 0.0606(9) Uani 1 1 d . . .
H55 H 0.1967 0.2340 0.0730 0.073 Uiso 1 1 calc R . .
C56 C 0.3460(3) 0.1921(3) 0.10817(19) 0.0586(9) Uani 1 1 d . . .
H56 H 0.4037 0.2285 0.0716 0.070 Uiso 1 1 calc R . .
C57 C 0.3839(3) 0.1352(2) 0.16001(19) 0.0557(9) Uani 1 1 d . . .
H57 H 0.4674 0.1311 0.1591 0.067 Uiso 1 1 calc R . .
C58 C 0.3001(3) 0.0838(2) 0.21349(18) 0.0463(7) Uani 1 1 d . . .
H58 H 0.3264 0.0434 0.2486 0.056 Uiso 1 1 calc R . .
H1 H -0.108(3) -0.085(2) 0.1977(15) 0.055(8) Uiso 1 1 d . . .
H2 H -0.153(2) -0.1595(19) 0.3098(12) 0.026(6) Uiso 1 1 d . . .
C36A C -0.1690(11) -0.3397(10) 0.4126(6) 0.041(2) Uani 0.50 1 d P A 2
H36A H -0.1838 -0.2769 0.3964 0.049 Uiso 0.50 1 calc PR A 2
C37A C -0.2332(15) -0.3968(13) 0.4711(6) 0.056(3) Uani 0.50 1 d P A 2
H37A H -0.2967 -0.3757 0.4930 0.067 Uiso 0.50 1 calc PR A 2
C38A C -0.206(2) -0.487(3) 0.4994(17) 0.057(6) Uani 0.50 1 d P A 2
H38A H -0.2462 -0.5242 0.5413 0.068 Uiso 0.50 1 calc PR A 2
C39A C -0.1209(14) -0.5172(10) 0.4642(7) 0.096(5) Uani 0.50 1 d P A 2
H39A H -0.1045 -0.5796 0.4798 0.115 Uiso 0.50 1 calc PR A 2
C40A C -0.0564(12) -0.4610(8) 0.4060(5) 0.077(4) Uani 0.50 1 d P A 2
H40A H 0.0078 -0.4805 0.3837 0.092 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
H1 Ru1 H2 87.9(12) . . ?
H1 Ru1 C1 88.8(10) . . ?
H2 Ru1 C1 176.2(8) . . ?
H1 Ru1 P3 69.2(10) . . ?
H2 Ru1 P3 79.8(7) . . ?
C1 Ru1 P3 97.28(7) . . ?
H1 Ru1 P1 80.6(10) . . ?
H2 Ru1 P1 82.2(7) . . ?
C1 Ru1 P1 99.13(8) . . ?
P3 Ru1 P1 145.16(2) . . ?
H1 Ru1 P2 176.4(10) . . ?
H2 Ru1 P2 91.1(7) . . ?
C1 Ru1 P2 92.00(8) . . ?
P3 Ru1 P2 107.16(2) . . ?
P1 Ru1 P2 102.76(2) . . ?
C2 P1 C23 101.42(10) . . ?
C2 P1 C17 100.77(11) . . ?
C23 P1 C17 101.22(12) . . ?
C2 P1 Ru1 117.41(7) . . ?
C23 P1 Ru1 119.04(7) . . ?
C17 P1 Ru1 114.15(8) . . ?
C35 P2 C29 101.85(12) . . ?
C35 P2 C12 101.73(10) . . ?
C29 P2 C12 97.70(11) . . ?
C35 P2 Ru1 119.90(8) . . ?
C29 P2 Ru1 113.46(8) . . ?
C12 P2 Ru1 118.73(8) . . ?
C53 P3 C47 103.36(12) . . ?
C53 P3 C41 101.68(11) . . ?
C47 P3 C41 97.28(10) . . ?
C53 P3 Ru1 112.35(8) . . ?
C47 P3 Ru1 124.99(8) . . ?
C41 P3 Ru1 113.94(8) . . ?
C14 O2 C13 114.03(16) . . ?
O1 C1 Ru1 178.1(2) . . ?
C14 C2 C3 116.9(2) . . ?
C14 C2 P1 116.24(17) . . ?
C3 C2 P1 126.76(18) . . ?
C2 C3 C4 120.1(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 121.3(2) . . ?
C5 C6 C14 116.2(2) . . ?
C5 C6 C7 126.4(2) . . ?
C14 C6 C7 117.4(2) . . ?
C6 C7 C8 106.85(18) . . ?
C6 C7 C15 111.8(2) . . ?
C8 C7 C15 112.1(2) . . ?
C6 C7 C16 108.26(19) . . ?
C8 C7 C16 109.1(2) . . ?
C15 C7 C16 108.6(2) . . ?
C9 C8 C13 116.7(2) . . ?
C9 C8 C7 125.4(2) . . ?
C13 C8 C7 117.9(2) . . ?
C10 C9 C8 120.3(2) . . ?
C11 C10 C9 121.1(2) . . ?
C10 C11 C12 120.8(2) . . ?
C13 C12 C11 115.9(2) . . ?
C13 C12 P2 119.18(16) . . ?
C11 C12 P2 124.81(18) . . ?
C12 C13 O2 116.01(18) . . ?
C12 C13 C8 125.0(2) . . ?
O2 C13 C8 119.0(2) . . ?
O2 C14 C2 115.49(18) . . ?
O2 C14 C6 119.8(2) . . ?
C2 C14 C6 124.7(2) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 P1 119.4(2) . . ?
C18 C17 P1 122.1(2) . . ?
C19 C18 C17 120.5(4) . . ?
C20 C19 C18 121.3(4) . . ?
C19 C20 C21 119.3(3) . . ?
C20 C21 C22 120.0(4) . . ?
C17 C22 C21 120.4(4) . . ?
C24 C23 C28 117.8(2) . . ?
C24 C23 P1 118.5(2) . . ?
C28 C23 P1 123.70(18) . . ?
C23 C24 C25 120.9(3) . . ?
C26 C25 C24 120.4(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 119.7(3) . . ?
C23 C28 C27 121.4(2) . . ?
C34 C29 C30 119.4(3) . . ?
C34 C29 P2 116.0(2) . . ?
C30 C29 P2 124.6(2) . . ?
C31 C30 C29 119.6(4) . . ?
C32 C31 C30 121.0(4) . . ?
C31 C32 C33 120.2(3) . . ?
C32 C33 C34 119.6(4) . . ?
C29 C34 C33 120.1(3) . . ?
C36A C35 C40 107.4(7) . . ?
C36A C35 C40A 122.0(7) . . ?
C40 C35 C40A 35.2(5) . . ?
C36A C35 C36 23.5(5) . . ?
C40 C35 C36 114.0(6) . . ?
C40A C35 C36 113.5(6) . . ?
C36A C35 P2 120.9(6) . . ?
C40 C35 P2 125.3(4) . . ?
C40A C35 P2 116.5(5) . . ?
C36 C35 P2 120.6(5) . . ?
C37 C36 C35 123.2(10) . . ?
C38 C37 C36 117.9(14) . . ?
C37 C38 C39 122(2) . . ?
C38 C39 C40 118.7(15) . . ?
C35 C40 C39 123.0(9) . . ?
C42 C41 C46 117.3(2) . . ?
C42 C41 P3 122.69(18) . . ?
C46 C41 P3 120.0(2) . . ?
C41 C42 C43 120.8(3) . . ?
C44 C43 C42 121.1(3) . . ?
C43 C44 C45 118.8(3) . . ?
C44 C45 C46 120.4(3) . . ?
C41 C46 C45 121.5(3) . . ?
C48 C47 C52 118.4(3) . . ?
C48 C47 P3 116.9(2) . . ?
C52 C47 P3 124.4(2) . . ?
C47 C48 C49 121.1(3) . . ?
C50 C49 C48 120.2(4) . . ?
C49 C50 C51 119.6(3) . . ?
C50 C51 C52 120.7(4) . . ?
C51 C52 C47 119.9(4) . . ?
C54 C53 C58 118.0(2) . . ?
C54 C53 P3 121.23(19) . . ?
C58 C53 P3 120.3(2) . . ?
C53 C54 C55 120.5(3) . . ?
C56 C55 C54 120.4(3) . . ?
C57 C56 C55 119.6(3) . . ?
C56 C57 C58 119.7(3) . . ?
C57 C58 C53 121.7(3) . . ?
C35 C36A C37A 119.3(12) . . ?
C36A C37A C38A 121.2(16) . . ?
C39A C38A C37A 117(2) . . ?
C38A C39A C40A 122.3(16) . . ?
C39A C40A C35 118.1(9) . . ?
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 H1 1.60(3) . ?
Ru1 H2 1.69(2) . ?
Ru1 C1 1.897(3) . ?
Ru1 P3 2.2973(6) . ?
Ru1 P1 2.3283(6) . ?
Ru1 P2 2.3950(6) . ?
P1 C2 1.834(2) . ?
P1 C23 1.838(2) . ?
P1 C17 1.851(2) . ?
P2 C35 1.835(2) . ?
P2 C29 1.837(2) . ?
P2 C12 1.857(2) . ?
P3 C53 1.836(2) . ?
P3 C47 1.851(2) . ?
P3 C41 1.856(2) . ?
O1 C1 1.148(3) . ?
O2 C14 1.385(3) . ?
O2 C13 1.387(3) . ?
C2 C14 1.389(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.391(3) . ?
C6 C14 1.392(3) . ?
C6 C7 1.526(3) . ?
C7 C8 1.531(3) . ?
C7 C15 1.535(3) . ?
C7 C16 1.540(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.400(3) . ?
C12 C13 1.385(3) . ?
C17 C22 1.385(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.353(6) . ?
C20 C21 1.395(6) . ?
C21 C22 1.405(4) . ?
C23 C24 1.377(4) . ?
C23 C28 1.384(3) . ?
C24 C25 1.385(4) . ?
C25 C26 1.375(5) . ?
C26 C27 1.363(4) . ?
C27 C28 1.388(3) . ?
C29 C34 1.385(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.387(5) . ?
C31 C32 1.361(6) . ?
C32 C33 1.381(6) . ?
C33 C34 1.397(4) . ?
C35 C36A 1.292(13) . ?
C35 C40 1.382(9) . ?
C35 C40A 1.419(10) . ?
C35 C36 1.438(12) . ?
C36 C37 1.385(19) . ?
C37 C38 1.35(3) . ?
C38 C39 1.37(3) . ?
C39 C40 1.396(14) . ?
C41 C42 1.372(3) . ?
C41 C46 1.378(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.359(4) . ?
C44 C45 1.362(4) . ?
C45 C46 1.380(4) . ?
C47 C48 1.375(4) . ?
C47 C52 1.394(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.364(6) . ?
C50 C51 1.369(6) . ?
C51 C52 1.391(5) . ?
C53 C54 1.382(4) . ?
C53 C58 1.387(3) . ?
C54 C55 1.387(4) . ?
C55 C56 1.378(4) . ?
C56 C57 1.373(4) . ?
C57 C58 1.379(4) . ?
C36A C37A 1.38(2) . ?
C37A C38A 1.44(3) . ?
C38A C39A 1.34(3) . ?
C39A C40A 1.373(16) . ?
