#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/70/4107096.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_4107096
loop_
_publ_author_name
'Mark A. Fox'
'Boris Le Guennic'
'Rachel L. Roberts'
'Daniel A. Brue'
'Dmitry S. Yufit'
'Judith A. K. Howard'
'Gabriele Manca'
'Jean-François Halet'
'František Hartl'
'Paul J. Low'
_publ_contact_author_address
;
Department of Chemistry
Durham University,
South Rd.,
Durham
DH1 3LE
UK
;
_publ_contact_author_fax         '0191 384 4737'
_publ_contact_author_name
;
Yufit, Dmitry S. 
;
_publ_contact_author_phone       '0191 334 2004'
_publ_section_title
;
 Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium
 Radical Cations Featuring Diethynylaromatic Bridging Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18433
_journal_page_last               18446
_journal_paper_doi               10.1021/ja207827m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C84 H86 O2 P4 Ru2'
_chemical_formula_sum            'C84 H86 O2 P4 Ru2'
_chemical_formula_weight         1453.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2385(3)
_cell_length_b                   22.4341(5)
_cell_length_c                   13.0592(3)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.64
_cell_volume                     3541.14(14)
_computing_cell_refinement       'SAINT Ver. 6.45  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.630 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51638
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.7891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+2.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                10029
_reflns_number_total             11778
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja207827m_si_002_2.cif
_cod_data_source_block           3_s128
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4107096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ru1 Ru 0.165668(9) 0.122113(5) 0.677407(8) 0.01674(4) Uani 1 1 d .
P1 P 0.11845(3) 0.171886(17) 0.81421(3) 0.01760(7) Uani 1 1 d .
P2 P 0.28835(3) 0.197131(17) 0.67555(3) 0.01794(7) Uani 1 1 d .
O1 O 0.49924(11) -0.01615(6) 0.78979(9) 0.0320(3) Uani 1 1 d .
C1 C 0.28449(12) 0.08737(7) 0.78318(11) 0.0199(3) Uani 1 1 d .
C2 C 0.35149(13) 0.06255(7) 0.84830(12) 0.0224(3) Uani 1 1 d .
C3 C 0.42681(12) 0.03154(6) 0.92431(12) 0.0201(3) Uani 1 1 d .
C4 C 0.50281(13) -0.00964(7) 0.89464(12) 0.0218(3) Uani 1 1 d .
C5 C 0.57445(13) -0.04042(7) 0.96938(12) 0.0213(3) Uani 1 1 d .
C6 C 0.5664(2) -0.06024(13) 0.75516(17) 0.0603(8) Uani 1 1 d .
H6A H 0.5560 -0.0601 0.6792 0.090 Uiso 1 1 calc R
H6B H 0.5458 -0.0994 0.7795 0.090 Uiso 1 1 calc R
H6C H 0.6441 -0.0520 0.7826 0.090 Uiso 1 1 calc R
C7 C 0.17782(15) 0.05340(8) 0.55812(14) 0.0302(4) Uani 1 1 d .
C8 C 0.10925(16) 0.03002(7) 0.62848(14) 0.0297(3) Uani 1 1 d .
C9 C 0.01370(15) 0.06590(8) 0.62298(13) 0.0273(3) Uani 1 1 d .
C10 C 0.01921(14) 0.11209(7) 0.54843(12) 0.0245(3) Uani 1 1 d .
C11 C 0.11996(15) 0.10382(8) 0.50727(12) 0.0270(3) Uani 1 1 d .
C12 C 0.28586(19) 0.02719(12) 0.53908(19) 0.0496(6) Uani 1 1 d .
H12A H 0.2720 -0.0024 0.4833 0.074 Uiso 1 1 calc R
H12B H 0.3228 0.0079 0.6026 0.074 Uiso 1 1 calc R
H12C H 0.3333 0.0589 0.5189 0.074 Uiso 1 1 calc R
C13 C 0.1303(2) -0.02595(9) 0.69220(18) 0.0462(5) Uani 1 1 d .
H13A H 0.0966 -0.0600 0.6521 0.069 Uiso 1 1 calc R
H13B H 0.0979 -0.0219 0.7558 0.069 Uiso 1 1 calc R
H13C H 0.2103 -0.0324 0.7101 0.069 Uiso 1 1 calc R
C14 C -0.08423(18) 0.05458(11) 0.67741(16) 0.0409(5) Uani 1 1 d .
H14A H -0.1369 0.0283 0.6347 0.061 Uiso 1 1 calc R
H14B H -0.1204 0.0925 0.6883 0.061 Uiso 1 1 calc R
H14C H -0.0591 0.0356 0.7445 0.061 Uiso 1 1 calc R
C15 C -0.07361(16) 0.15438(9) 0.51044(16) 0.0367(4) Uani 1 1 d .
H15A H -0.1237 0.1358 0.4534 0.055 Uiso 1 1 calc R
H15B H -0.0432 0.1912 0.4858 0.055 Uiso 1 1 calc R
H15C H -0.1144 0.1637 0.5673 0.055 Uiso 1 1 calc R
C16 C 0.1533(2) 0.13661(11) 0.41744(14) 0.0435(5) Uani 1 1 d .
H16A H 0.1197 0.1175 0.3526 0.065 Uiso 1 1 calc R
H16B H 0.2340 0.1358 0.4226 0.065 Uiso 1 1 calc R
H16C H 0.1280 0.1780 0.4182 0.065 Uiso 1 1 calc R
C17 C 0.21463(13) 0.23559(7) 0.85017(12) 0.0218(3) Uani 1 1 d .
H17A H 0.1805 0.2729 0.8197 0.026 Uiso 1 1 calc R
H17B H 0.2287 0.2402 0.9265 0.026 Uiso 1 1 calc R
C18 C 0.32451(12) 0.22438(7) 0.80999(11) 0.0215(3) Uani 1 1 d .
H18A H 0.3691 0.1943 0.8535 0.026 Uiso 1 1 calc R
H18B H 0.3679 0.2617 0.8116 0.026 Uiso 1 1 calc R
C21 C -0.02067(13) 0.20458(7) 0.79852(11) 0.0210(3) Uani 1 1 d .
C22 C -0.10582(14) 0.17670(8) 0.83993(13) 0.0260(3) Uani 1 1 d .
H22A H -0.0892 0.1437 0.8853 0.031 Uiso 1 1 calc R
C23 C -0.21479(15) 0.19633(9) 0.81598(15) 0.0316(4) Uani 1 1 d .
H23A H -0.2718 0.1767 0.8446 0.038 Uiso 1 1 calc R
C24 C -0.23961(15) 0.24446(9) 0.75038(15) 0.0328(4) Uani 1 1 d .
H24A H -0.3140 0.2575 0.7328 0.039 Uiso 1 1 calc R
C25 C -0.15610(15) 0.27366(8) 0.71030(15) 0.0318(4) Uani 1 1 d .
H25A H -0.1730 0.3073 0.6666 0.038 Uiso 1 1 calc R
C26 C -0.04753(14) 0.25379(8) 0.73393(13) 0.0267(3) Uani 1 1 d .
H26A H 0.0092 0.2740 0.7058 0.032 Uiso 1 1 calc R
C31 C 0.11936(12) 0.13191(7) 0.93741(11) 0.0206(3) Uani 1 1 d .
C32 C 0.12268(13) 0.06991(7) 0.93999(12) 0.0238(3) Uani 1 1 d .
H32A H 0.1262 0.0483 0.8781 0.029 Uiso 1 1 calc R
C33 C 0.12087(15) 0.03919(8) 1.03262(14) 0.0295(3) Uani 1 1 d .
H33A H 0.1235 -0.0031 1.0336 0.035 Uiso 1 1 calc R
C34 C 0.11526(15) 0.07036(9) 1.12294(13) 0.0310(4) Uani 1 1 d .
H34A H 0.1151 0.0495 1.1862 0.037 Uiso 1 1 calc R
C35 C 0.10984(15) 0.13185(9) 1.12125(13) 0.0294(3) Uani 1 1 d .
H35A H 0.1048 0.1531 1.1833 0.035 Uiso 1 1 calc R
C36 C 0.11177(14) 0.16294(8) 1.02916(12) 0.0248(3) Uani 1 1 d .
H36A H 0.1079 0.2052 1.0286 0.030 Uiso 1 1 calc R
C41 C 0.25020(13) 0.26821(7) 0.60954(12) 0.0210(3) Uani 1 1 d .
C42 C 0.32531(14) 0.31560(7) 0.61628(13) 0.0259(3) Uani 1 1 d .
H42A H 0.3997 0.3095 0.6481 0.031 Uiso 1 1 calc R
C43 C 0.29225(16) 0.37142(7) 0.57691(14) 0.0298(3) Uani 1 1 d .
H43A H 0.3439 0.4033 0.5823 0.036 Uiso 1 1 calc R
C44 C 0.18335(17) 0.38059(7) 0.52952(15) 0.0312(4) Uani 1 1 d .
H44A H 0.1604 0.4189 0.5035 0.037 Uiso 1 1 calc R
C45 C 0.10841(15) 0.33361(8) 0.52042(14) 0.0303(3) Uani 1 1 d .
H45A H 0.0344 0.3396 0.4873 0.036 Uiso 1 1 calc R
C46 C 0.14214(14) 0.27761(7) 0.56006(12) 0.0245(3) Uani 1 1 d .
H46A H 0.0908 0.2455 0.5532 0.029 Uiso 1 1 calc R
C51 C 0.41800(13) 0.17797(7) 0.63018(12) 0.0225(3) Uani 1 1 d .
C52 C 0.49559(14) 0.14088(8) 0.68964(14) 0.0286(3) Uani 1 1 d .
H52A H 0.4865 0.1307 0.7584 0.034 Uiso 1 1 calc R
C53 C 0.58565(15) 0.11896(9) 0.64865(17) 0.0346(4) Uani 1 1 d .
H53A H 0.6379 0.0940 0.6897 0.042 Uiso 1 1 calc R
C54 C 0.59986(16) 0.13322(9) 0.54824(17) 0.0354(4) Uani 1 1 d .
H54A H 0.6614 0.1179 0.5204 0.042 Uiso 1 1 calc R
C55 C 0.52386(16) 0.16983(9) 0.48895(15) 0.0328(4) Uani 1 1 d .
H55A H 0.5335 0.1798 0.4202 0.039 Uiso 1 1 calc R
C56 C 0.43353(15) 0.19222(8) 0.52914(13) 0.0271(3) Uani 1 1 d .
H56A H 0.3820 0.2174 0.4877 0.033 Uiso 1 1 calc R
H5 H 0.6227(17) -0.0678(9) 0.9502(16) 0.024(5) Uiso 1 1 d .
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
C1 Ru1 C7 95.33(6) . . yes
C1 Ru1 C8 89.76(6) . . yes
C7 Ru1 C8 37.66(7) . . yes
C1 Ru1 C11 130.87(6) . . yes
C7 Ru1 C11 37.71(7) . . yes
C8 Ru1 C11 62.00(7) . . yes
C1 Ru1 P1 83.96(4) . . yes
C7 Ru1 P1 162.82(5) . . yes
C8 Ru1 P1 125.19(5) . . yes
C11 Ru1 P1 145.05(5) . . yes
C1 Ru1 P2 83.41(4) . . yes
C7 Ru1 P2 113.16(5) . . yes
C8 Ru1 P2 149.36(5) . . yes
C11 Ru1 P2 100.88(5) . . yes
P1 Ru1 P2 83.859(14) . . yes
C1 Ru1 C10 151.38(6) . . yes
C7 Ru1 C10 62.68(6) . . yes
C8 Ru1 C10 61.62(6) . . yes
C11 Ru1 C10 37.01(6) . . yes
P1 Ru1 C10 111.46(4) . . yes
P2 Ru1 C10 120.99(4) . . yes
C1 Ru1 C9 118.14(6) . . yes
C7 Ru1 C9 62.25(7) . . yes
C8 Ru1 C9 36.52(7) . . yes
C11 Ru1 C9 61.49(6) . . yes
P1 Ru1 C9 102.94(5) . . yes
P2 Ru1 C9 157.72(4) . . yes
C10 Ru1 C9 36.76(6) . . yes
C21 P1 C31 99.82(7) . . yes
C21 P1 C17 105.06(7) . . yes
C31 P1 C17 103.67(7) . . yes
C21 P1 Ru1 117.22(5) . . yes
C31 P1 Ru1 118.92(5) . . yes
C17 P1 Ru1 110.41(5) . . yes
C51 P2 C41 102.79(7) . . yes
C51 P2 C18 107.16(7) . . yes
C41 P2 C18 99.45(7) . . yes
C51 P2 Ru1 116.12(5) . . yes
C41 P2 Ru1 122.10(5) . . yes
C18 P2 Ru1 107.29(5) . . yes
C4 O1 C6 117.88(14) . . yes
C2 C1 Ru1 174.99(14) . . yes
C1 C2 C3 177.68(17) . . yes
C5 C3 C4 118.37(13) 3_657 . yes
C5 C3 C2 120.85(14) 3_657 . yes
C4 C3 C2 120.77(14) . . yes
O1 C4 C5 124.52(14) . . yes
O1 C4 C3 115.20(13) . . yes
C5 C4 C3 120.28(14) . . yes
C4 C5 C3 121.35(14) . 3_657 yes
C4 C5 H5 120.3(13) . . ?
C3 C5 H5 118.3(13) 3_657 . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C11 106.69(15) . . yes
C8 C7 C12 125.45(19) . . yes
C11 C7 C12 127.8(2) . . yes
C8 C7 Ru1 72.16(9) . . yes
C11 C7 Ru1 72.25(9) . . yes
C12 C7 Ru1 123.16(13) . . yes
C9 C8 C7 108.74(15) . . yes
C9 C8 C13 124.9(2) . . yes
C7 C8 C13 126.21(19) . . yes
C9 C8 Ru1 72.81(9) . . yes
C7 C8 Ru1 70.18(9) . . yes
C13 C8 Ru1 126.38(12) . . yes
C8 C9 C10 108.69(16) . . yes
C8 C9 C14 126.37(17) . . yes
C10 C9 C14 124.66(17) . . yes
C8 C9 Ru1 70.67(10) . . yes
C10 C9 Ru1 71.73(9) . . yes
C14 C9 Ru1 128.29(12) . . yes
C9 C10 C11 107.27(15) . . yes
C9 C10 C15 124.60(17) . . yes
C11 C10 C15 127.47(16) . . yes
C9 C10 Ru1 71.51(9) . . yes
C11 C10 Ru1 70.45(9) . . yes
C15 C10 Ru1 130.55(12) . . yes
C10 C11 C7 108.58(15) . . yes
C10 C11 C16 126.00(18) . . yes
C7 C11 C16 124.99(18) . . yes
C10 C11 Ru1 72.55(9) . . yes
C7 C11 Ru1 70.04(9) . . yes
C16 C11 Ru1 129.14(13) . . yes
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 109.87(10) . . yes
C18 C17 H17A 109.7 . . ?
P1 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
P1 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 P2 106.64(10) . . yes
C17 C18 H18A 110.4 . . ?
P2 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
P2 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C22 C21 C26 117.97(15) . . yes
C22 C21 P1 120.92(12) . . yes
C26 C21 P1 120.63(12) . . yes
C23 C22 C21 121.22(16) . . yes
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C24 C23 C22 119.73(17) . . yes
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.04(17) . . yes
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.09(17) . . yes
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C21 120.92(16) . . yes
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C32 C31 C36 118.77(14) . . yes
C32 C31 P1 120.28(12) . . yes
C36 C31 P1 120.89(12) . . yes
C31 C32 C33 120.67(16) . . yes
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 119.98(17) . . yes
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 120.02(16) . . yes
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120.43(16) . . yes
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 120.11(16) . . yes
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
C46 C41 C42 118.72(14) . . yes
C46 C41 P2 120.09(12) . . yes
C42 C41 P2 120.91(12) . . yes
C43 C42 C41 120.75(16) . . yes
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 119.99(17) . . yes
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 119.89(15) . . yes
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 119.86(17) . . yes
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C41 C46 C45 120.78(16) . . yes
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C56 C51 C52 118.52(15) . . yes
C56 C51 P2 120.30(12) . . yes
C52 C51 P2 120.43(12) . . yes
C53 C52 C51 120.42(17) . . yes
C53 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
C52 C53 C54 120.50(17) . . yes
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C55 C54 C53 119.55(17) . . yes
C55 C54 H54A 120.2 . . ?
C53 C54 H54A 120.2 . . ?
C54 C55 C56 120.53(17) . . yes
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C55 C56 C51 120.48(16) . . yes
C55 C56 H56A 119.8 . . ?
C51 C56 H56A 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.0001(15) . yes
Ru1 C7 2.2131(16) . yes
Ru1 C8 2.2394(16) . yes
Ru1 C11 2.2424(15) . yes
Ru1 P1 2.2575(4) . yes
Ru1 P2 2.2580(4) . yes
Ru1 C10 2.2701(15) . yes
Ru1 C9 2.2671(16) . yes
P1 C21 1.8356(16) . yes
P1 C31 1.8404(15) . yes
P1 C17 1.8641(16) . yes
P2 C51 1.8299(16) . yes
P2 C41 1.8378(15) . yes
P2 C18 1.8462(15) . yes
O1 C4 1.3708(19) . yes
O1 C6 1.405(2) . yes
C1 C2 1.219(2) . yes
C2 C3 1.426(2) . yes
C3 C5 1.405(2) 3_657 yes
C3 C4 1.408(2) . yes
C4 C5 1.389(2) . yes
C5 C3 1.405(2) 3_657 yes
C5 H5 0.91(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.437(3) . yes
C7 C11 1.440(3) . yes
C7 C12 1.503(3) . yes
C8 C9 1.412(3) . yes
C8 C13 1.506(3) . yes
C9 C10 1.431(2) . yes
C9 C14 1.508(3) . yes
C10 C11 1.432(2) . yes
C10 C15 1.503(2) . yes
C11 C16 1.495(3) . yes
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.539(2) . yes
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.395(2) . yes
C21 C26 1.397(2) . yes
C22 C23 1.393(2) . yes
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . yes
C23 H23A 0.9500 . ?
C24 C25 1.384(3) . yes
C24 H24A 0.9500 . ?
C25 C26 1.390(2) . yes
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C32 1.392(2) . yes
C31 C36 1.401(2) . yes
C32 C33 1.395(2) . yes
C32 H32A 0.9500 . ?
C33 C34 1.382(3) . yes
C33 H33A 0.9500 . ?
C34 C35 1.381(3) . yes
C34 H34A 0.9500 . ?
C35 C36 1.394(2) . yes
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.394(2) . yes
C41 C42 1.399(2) . yes
C42 C43 1.390(2) . yes
C42 H42A 0.9500 . ?
C43 C44 1.394(3) . yes
C43 H43A 0.9500 . ?
C44 C45 1.390(3) . yes
C44 H44A 0.9500 . ?
C45 C46 1.396(2) . yes
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.399(2) . yes
C51 C52 1.402(2) . yes
C52 C53 1.389(2) . yes
C52 H52A 0.9500 . ?
C53 C54 1.387(3) . yes
C53 H53A 0.9500 . ?
C54 C55 1.383(3) . yes
C54 H54A 0.9500 . ?
C55 C56 1.390(2) . yes
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
