#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086197.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_4086197
loop_
_publ_author_name
'Zhang, Jing'
'Zhang, Ming-Xing'
'Sun, Chao-Fang'
'Xu, Meng'
'Hartl, František'
'Yin, Jun'
'Yu, Guang-Ao'
'Rao, Li'
'Liu, Sheng Hua'
_publ_section_title
;
 Diruthenium Complexes with Bridging Diethynyl Polyaromatic Ligands:
 Synthesis, Spectroelectrochemistry, and Theoretical Calculations
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3967
_journal_paper_doi               10.1021/acs.organomet.5b00276
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C90 H86 P4 Ru2'
_chemical_formula_weight         1493.6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.159(2)
_cell_length_b                   25.159(2)
_cell_length_c                   11.9874(16)
_cell_measurement_reflns_used    8931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.35
_cell_volume                     7587.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7057
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.9018
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0848
_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/[σ²(Fo²)+(0.0661P)²+12.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                6064
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00276_si_002.cif
_cod_data_source_block           n:\121122b\work\t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4086197--4086198.cif.
;
_cod_original_cell_volume        7587.5(14)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4086197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1648(3) 1.0707(3) 0.0013(6) 0.0599(17) Uani 1 1 d . . .
H1A H 0.1417 1.0639 0.0645 0.072 Uiso 1 1 calc R . .
H1B H 0.1657 1.1087 -0.0118 0.072 Uiso 1 1 calc R . .
C2 C 0.1437(3) 1.0423(3) -0.1013(6) 0.0633(17) Uani 1 1 d . . .
H2A H 0.1578 1.0590 -0.1679 0.076 Uiso 1 1 calc R . .
H2B H 0.1053 1.0451 -0.1033 0.076 Uiso 1 1 calc R . .
C3 C 0.2707(2) 1.0874(2) -0.0674(5) 0.077(2) Uani 1 1 d G . .
C4 C 0.2699(3) 1.1425(2) -0.0618(6) 0.109(3) Uani 1 1 d G . .
H4 H 0.2509 1.1594 -0.0054 0.131 Uiso 1 1 calc R . .
C5 C 0.2973(3) 1.1724(2) -0.1405(7) 0.144(5) Uani 1 1 d G . .
H5 H 0.2968 1.2093 -0.1367 0.172 Uiso 1 1 calc R . .
C6 C 0.3257(3) 1.1471(3) -0.2247(6) 0.161(6) Uani 1 1 d G . .
H6 H 0.3440 1.1671 -0.2774 0.193 Uiso 1 1 calc R . .
C7 C 0.3265(3) 1.0920(3) -0.2303(5) 0.132(4) Uani 1 1 d G . .
H7 H 0.3454 1.0750 -0.2867 0.159 Uiso 1 1 calc R . .
C8 C 0.2990(2) 1.0621(2) -0.1517(5) 0.093(3) Uani 1 1 d G . .
H8 H 0.2996 1.0252 -0.1555 0.112 Uiso 1 1 calc R . .
Ru1 Ru 0.229887(18) 0.957340(19) 0.02566(4) 0.04533(19) Uani 1 1 d . . .
C9 C 0.2511(3) 1.0767(2) 0.1655(4) 0.081(2) Uani 1 1 d G . .
C10 C 0.3039(2) 1.0900(3) 0.1844(7) 0.117(4) Uani 1 1 d G . .
H10 H 0.3288 1.0865 0.1274 0.140 Uiso 1 1 calc R . .
C11 C 0.3197(3) 1.1085(3) 0.2885(8) 0.161(6) Uani 1 1 d G . .
H11 H 0.3551 1.1174 0.3011 0.194 Uiso 1 1 calc R . .
C12 C 0.2826(4) 1.1138(3) 0.3738(5) 0.175(8) Uani 1 1 d G . .
H12 H 0.2932 1.1262 0.4434 0.210 Uiso 1 1 calc R . .
C13 C 0.2298(4) 1.1005(3) 0.3549(5) 0.144(5) Uani 1 1 d G . .
H13 H 0.2050 1.1040 0.4119 0.173 Uiso 1 1 calc R . .
C14 C 0.2140(2) 1.0819(2) 0.2508(6) 0.104(3) Uani 1 1 d G . .
H14 H 0.1786 1.0730 0.2382 0.125 Uiso 1 1 calc R . .
P1 P 0.23220(7) 1.04647(7) 0.03170(15) 0.0591(5) Uani 1 1 d . . .
C15 C 0.09991(14) 0.93600(17) -0.0774(4) 0.0565(15) Uani 1 1 d G . .
C16 C 0.09752(16) 0.89525(18) 0.0007(3) 0.0596(17) Uani 1 1 d G . .
H16 H 0.1281 0.8849 0.0386 0.071 Uiso 1 1 calc R . .
C17 C 0.0495(2) 0.86999(18) 0.0223(4) 0.080(2) Uani 1 1 d G . .
H17 H 0.0479 0.8427 0.0745 0.097 Uiso 1 1 calc R . .
C18 C 0.00381(16) 0.8855(2) -0.0344(5) 0.092(3) Uani 1 1 d G . .
H18 H -0.0283 0.8686 -0.0199 0.110 Uiso 1 1 calc R . .
C19 C 0.00620(15) 0.9262(2) -0.1125(5) 0.099(3) Uani 1 1 d G . .
H19 H -0.0244 0.9366 -0.1504 0.119 Uiso 1 1 calc R . .
C20 C 0.05425(19) 0.95149(19) -0.1340(4) 0.085(2) Uani 1 1 d G . .
H20 H 0.0559 0.9788 -0.1863 0.102 Uiso 1 1 calc R . .
P2 P 0.16348(6) 0.97085(6) -0.09846(13) 0.0473(4) Uani 1 1 d . . .
C21 C 0.17709(18) 0.95622(18) -0.2462(3) 0.0566(16) Uani 1 1 d G . .
C22 C 0.20846(19) 0.99073(16) -0.3084(4) 0.0696(19) Uani 1 1 d G . .
H22 H 0.2195 1.0228 -0.2777 0.084 Uiso 1 1 calc R . .
C23 C 0.2233(2) 0.9773(2) -0.4165(4) 0.085(2) Uani 1 1 d G . .
H23 H 0.2443 1.0004 -0.4581 0.102 Uiso 1 1 calc R . .
C24 C 0.2067(2) 0.9294(3) -0.4624(3) 0.105(3) Uani 1 1 d G . .
H24 H 0.2166 0.9204 -0.5348 0.126 Uiso 1 1 calc R . .
C25 C 0.1753(3) 0.8948(2) -0.4003(4) 0.111(3) Uani 1 1 d G . .
H25 H 0.1642 0.8628 -0.4310 0.133 Uiso 1 1 calc R . .
C26 C 0.1605(2) 0.90827(18) -0.2922(4) 0.084(2) Uani 1 1 d G . .
H26 H 0.1395 0.8852 -0.2506 0.101 Uiso 1 1 calc R . .
C27 C 0.2519(3) 0.8790(3) 0.1000(6) 0.0657(19) Uani 1 1 d . . .
C28 C 0.2592(3) 0.8752(3) -0.0161(6) 0.0651(18) Uani 1 1 d . . .
C29 C 0.2985(3) 0.9118(3) -0.0496(5) 0.0603(17) Uani 1 1 d . . .
C30 C 0.3159(2) 0.9377(3) 0.0481(5) 0.0585(17) Uani 1 1 d . . .
C31 C 0.2864(2) 0.9188(3) 0.1407(5) 0.0612(18) Uani 1 1 d . . .
C32 C 0.2175(3) 0.8435(4) 0.1723(8) 0.103(3) Uani 1 1 d . . .
H32A H 0.1925 0.8248 0.1262 0.155 Uiso 1 1 calc R . .
H32B H 0.1986 0.8648 0.2257 0.155 Uiso 1 1 calc R . .
H32C H 0.2396 0.8183 0.2108 0.155 Uiso 1 1 calc R . .
C33 C 0.2347(4) 0.8339(3) -0.0946(9) 0.110(3) Uani 1 1 d . . .
H33A H 0.2542 0.8012 -0.0894 0.164 Uiso 1 1 calc R . .
H33B H 0.2360 0.8468 -0.1699 0.164 Uiso 1 1 calc R . .
H33C H 0.1983 0.8277 -0.0737 0.164 Uiso 1 1 calc R . .
C34 C 0.3244(3) 0.9148(4) -0.1625(6) 0.088(3) Uani 1 1 d . . .
H34A H 0.3377 0.9501 -0.1746 0.132 Uiso 1 1 calc R . .
H34B H 0.2987 0.9064 -0.2191 0.132 Uiso 1 1 calc R . .
H34C H 0.3532 0.8899 -0.1660 0.132 Uiso 1 1 calc R . .
C35 C 0.3630(3) 0.9739(4) 0.0584(8) 0.092(3) Uani 1 1 d . . .
H35A H 0.3643 0.9972 -0.0049 0.138 Uiso 1 1 calc R . .
H35B H 0.3949 0.9531 0.0614 0.138 Uiso 1 1 calc R . .
H35C H 0.3598 0.9946 0.1254 0.138 Uiso 1 1 calc R . .
C36 C 0.2939(3) 0.9344(4) 0.2616(6) 0.090(3) Uani 1 1 d . . .
H36A H 0.2609 0.9474 0.2911 0.136 Uiso 1 1 calc R . .
H36B H 0.3205 0.9617 0.2667 0.136 Uiso 1 1 calc R . .
H36C H 0.3051 0.9039 0.3037 0.136 Uiso 1 1 calc R . .
C37 C 0.1748(2) 0.9679(2) 0.1419(5) 0.0505(15) Uani 1 1 d . . .
C38 C 0.1413(2) 0.9728(3) 0.2125(5) 0.0567(16) Uani 1 1 d . . .
C39 C 0.09892(13) 0.98172(17) 0.2974(3) 0.0585(17) Uani 1 1 d G . .
C40 C 0.11078(12) 1.00801(19) 0.3963(3) 0.071(2) Uani 1 1 d G A .
H40 H 0.1450 1.0206 0.4089 0.086 Uiso 1 1 calc R . .
C41 C 0.07148(14) 1.01547(18) 0.4763(3) 0.0682(19) Uani 1 1 d GD . .
H41A H 0.0764 1.0336 0.5431 0.00(2) Uiso 0.50 1 d PR A .
C42 C 0.02032(12) 0.99664(16) 0.4573(3) 0.0553(16) Uani 1 1 d GD . .
C43 C 0.00847(12) 0.97036(16) 0.3584(3) 0.0598(17) Uani 1 1 d GD . .
H43 H -0.0258 0.9578 0.3458 0.072 Uiso 0.50 1 calc PR A .
C44 C 0.04777(15) 0.96290(16) 0.2785(3) 0.0583(16) Uani 1 1 d G A .
H44 H 0.0398 0.9453 0.2123 0.070 Uiso 1 1 calc R . .
C45 C 0.0788(4) 1.0417(5) 0.5731(8) 0.061(4) Uani 0.50 1 d PD A -1
H45 H 0.1120 1.0567 0.5865 0.074 Uiso 0.50 1 calc PR A -1
C46 C 0.0411(3) 1.0476(5) 0.6514(8) 0.053(3) Uani 0.50 1 d PD . -1
H46 H 0.0503 1.0653 0.7167 0.064 Uiso 0.50 1 calc PR . -1
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'
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
C2 C1 P1 109.1(5) . .
C2 C1 H1A 109.9 . .
P1 C1 H1A 109.9 . .
C2 C1 H1B 109.9 . .
P1 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
C1 C2 P2 110.2(4) . .
C1 C2 H2A 109.6 . .
P2 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
P2 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 C3 C8 120.0 . .
C4 C3 P1 121.1(4) . .
C8 C3 P1 118.8(4) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C37 Ru1 C31 94.0(2) . .
C37 Ru1 C27 90.6(2) . .
C31 Ru1 C27 37.1(3) . .
C37 Ru1 C30 128.4(2) . .
C31 Ru1 C30 37.2(2) . .
C27 Ru1 C30 61.1(3) . .
C37 Ru1 P1 82.02(19) . .
C31 Ru1 P1 113.7(2) . .
C27 Ru1 P1 149.6(2) . .
C30 Ru1 P1 101.09(19) . .
C37 Ru1 C28 120.6(3) . .
C31 Ru1 C28 61.6(3) . .
C27 Ru1 C28 36.6(3) . .
C30 Ru1 C28 60.4(3) . .
P1 Ru1 C28 156.4(2) . .
C37 Ru1 C29 151.9(2) . .
C31 Ru1 C29 62.2(2) . .
C27 Ru1 C29 61.5(2) . .
C30 Ru1 C29 36.5(2) . .
P1 Ru1 C29 120.0(2) . .
C28 Ru1 C29 36.4(3) . .
C37 Ru1 P2 85.77(18) . .
C31 Ru1 P2 162.4(2) . .
C27 Ru1 P2 125.3(2) . .
C30 Ru1 P2 145.79(17) . .
P1 Ru1 P2 83.70(6) . .
C28 Ru1 P2 103.5(2) . .
C29 Ru1 P2 112.20(18) . .
C10 C9 C14 120.0 . .
C10 C9 P1 119.3(4) . .
C14 C9 P1 120.5(4) . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
C1 P1 C9 105.9(3) . .
C1 P1 C3 99.9(3) . .
C9 P1 C3 101.3(3) . .
C1 P1 Ru1 107.5(2) . .
C9 P1 Ru1 116.6(2) . .
C3 P1 Ru1 123.3(2) . .
C16 C15 C20 120.0 . .
C16 C15 P2 118.8(3) . .
C20 C15 P2 121.2(3) . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
C15 P2 C21 101.4(2) . .
C15 P2 C2 103.3(3) . .
C21 P2 C2 103.0(3) . .
C15 P2 Ru1 118.67(15) . .
C21 P2 Ru1 117.72(17) . .
C2 P2 Ru1 110.7(2) . .
C22 C21 C26 120.0 . .
C22 C21 P2 119.8(3) . .
C26 C21 P2 119.9(3) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C21 C26 H26 120.0 . .
C28 C27 C31 108.0(6) . .
C28 C27 C32 126.9(8) . .
C31 C27 C32 124.9(7) . .
C28 C27 Ru1 72.4(4) . .
C31 C27 Ru1 70.4(4) . .
C32 C27 Ru1 127.4(5) . .
C27 C28 C29 109.2(7) . .
C27 C28 C33 126.9(7) . .
C29 C28 C33 123.5(7) . .
C27 C28 Ru1 71.0(4) . .
C29 C28 Ru1 72.2(4) . .
C33 C28 Ru1 128.9(5) . .
C30 C29 C28 106.4(6) . .
C30 C29 C34 126.2(7) . .
C28 C29 C34 126.3(7) . .
C30 C29 Ru1 70.8(3) . .
C28 C29 Ru1 71.4(4) . .
C34 C29 Ru1 131.6(5) . .
C29 C30 C31 109.5(6) . .
C29 C30 C35 126.4(6) . .
C31 C30 C35 123.6(7) . .
C29 C30 Ru1 72.7(4) . .
C31 C30 Ru1 70.2(3) . .
C35 C30 Ru1 129.8(5) . .
C27 C31 C30 106.8(6) . .
C27 C31 C36 126.2(6) . .
C30 C31 C36 126.7(7) . .
C27 C31 Ru1 72.5(4) . .
C30 C31 Ru1 72.6(4) . .
C36 C31 Ru1 124.4(5) . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 Ru1 178.2(6) . .
C37 C38 C39 176.9(7) . .
C40 C39 C44 120.0 . .
C40 C39 C38 120.0(4) . .
C44 C39 C38 120.0(4) . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C45 C41 C40 124.3(5) . .
C45 C41 C42 115.7(5) . .
C40 C41 C42 120.0 . .
C45 C41 H41A 0.2 . .
C40 C41 H41A 124.4 . .
C42 C41 H41A 115.6 . .
C43 C42 C41 120.0 . .
C43 C42 C42 120.2(5) . 5_576
C41 C42 C42 119.7(4) . 5_576
C46 C43 C42 115.9(5) 5_576 .
C46 C43 C44 124.0(5) 5_576 .
C42 C43 C44 120.0 . .
C46 C43 H43 4.3 5_576 .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C46 C45 C41 124.1(8) . .
C46 C45 H41A 123.8 . .
C41 C45 H41A 0.4 . .
C46 C45 H45 118.0 . .
C41 C45 H45 118.0 . .
H41A C45 H45 118.3 . .
C43 C46 C45 124.2(8) 5_576 .
C43 C46 H46 117.9 5_576 .
C45 C46 H46 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.518(9) .
C1 P1 1.837(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 P2 1.865(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.3900 .
C3 C8 1.3900 .
C3 P1 1.846(4) .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 H7 0.9300 .
C8 H8 0.9300 .
Ru1 C37 1.983(5) .
Ru1 C31 2.205(6) .
Ru1 C27 2.232(6) .
Ru1 C30 2.236(6) .
Ru1 P1 2.2445(19) .
Ru1 C28 2.251(6) .
Ru1 C29 2.260(6) .
Ru1 P2 2.2628(17) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C9 P1 1.838(5) .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 C20 1.3900 .
C15 P2 1.841(3) .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 H20 0.9300 .
P2 C21 1.841(4) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 H24 0.9300 .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.407(10) .
C27 C31 1.411(10) .
C27 C32 1.517(9) .
C28 C29 1.409(10) .
C28 C33 1.533(11) .
C29 C30 1.409(9) .
C29 C34 1.504(9) .
C30 C31 1.416(8) .
C30 C35 1.500(10) .
C31 C36 1.514(10) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.201(8) .
C38 C39 1.491(6) .
C39 C40 1.3900 .
C39 C44 1.3900 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C45 1.348(9) .
C41 C42 1.3900 .
C41 H41A 0.9300 .
C42 C43 1.3900 .
C42 C42 1.456(4) 5_576
C43 C46 1.332(8) 5_576
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 C46 1.341(8) .
C45 H41A 0.4181 .
C45 H45 0.9300 .
C46 C43 1.332(8) 5_576
C46 H46 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P1 C1 C2 P2 39.7(5) . .
C8 C3 C4 C5 0.0 . .
P1 C3 C4 C5 -177.2(4) . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C7 0.0 . .
C5 C6 C7 C8 0.0 . .
C6 C7 C8 C3 0.0 . .
C4 C3 C8 C7 0.0 . .
P1 C3 C8 C7 177.2(4) . .
C14 C9 C10 C11 0.0 . .
P1 C9 C10 C11 -174.3(4) . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C9 0.0 . .
C10 C9 C14 C13 0.0 . .
P1 C9 C14 C13 174.3(4) . .
C2 C1 P1 C9 -173.3(4) . .
C2 C1 P1 C3 81.9(5) . .
C2 C1 P1 Ru1 -47.9(5) . .
C10 C9 P1 C1 -146.7(4) . .
C14 C9 P1 C1 39.0(4) . .
C10 C9 P1 C3 -42.8(4) . .
C14 C9 P1 C3 142.8(4) . .
C10 C9 P1 Ru1 93.8(3) . .
C14 C9 P1 Ru1 -80.5(4) . .
C4 C3 P1 C1 59.8(4) . .
C8 C3 P1 C1 -117.4(4) . .
C4 C3 P1 C9 -48.8(4) . .
C8 C3 P1 C9 134.0(4) . .
C4 C3 P1 Ru1 178.5(3) . .
C8 C3 P1 Ru1 1.3(4) . .
C37 Ru1 P1 C1 -57.5(3) . .
C31 Ru1 P1 C1 -148.4(3) . .
C27 Ru1 P1 C1 -134.9(4) . .
C30 Ru1 P1 C1 174.8(3) . .
C28 Ru1 P1 C1 138.6(5) . .
C29 Ru1 P1 C1 141.2(3) . .
P2 Ru1 P1 C1 29.1(2) . .
C37 Ru1 P1 C9 61.2(3) . .
C31 Ru1 P1 C9 -29.7(3) . .
C27 Ru1 P1 C9 -16.3(4) . .
C30 Ru1 P1 C9 -66.5(3) . .
C28 Ru1 P1 C9 -102.7(6) . .
C29 Ru1 P1 C9 -100.2(3) . .
P2 Ru1 P1 C9 147.8(3) . .
C37 Ru1 P1 C3 -172.5(3) . .
C31 Ru1 P1 C3 96.6(3) . .
C27 Ru1 P1 C3 110.0(4) . .
C30 Ru1 P1 C3 59.8(3) . .
C28 Ru1 P1 C3 23.6(6) . .
C29 Ru1 P1 C3 26.1(3) . .
P2 Ru1 P1 C3 -85.9(2) . .
C20 C15 C16 C17 0.0 . .
P2 C15 C16 C17 176.9(4) . .
C15 C16 C17 C18 0.0 . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C15 0.0 . .
C16 C15 C20 C19 0.0 . .
P2 C15 C20 C19 -176.8(4) . .
C16 C15 P2 C21 118.8(3) . .
C20 C15 P2 C21 -64.4(3) . .
C16 C15 P2 C2 -134.8(3) . .
C20 C15 P2 C2 42.1(4) . .
C16 C15 P2 Ru1 -11.9(4) . .
C20 C15 P2 Ru1 165.0(2) . .
C1 C2 P2 C15 111.7(5) . .
C1 C2 P2 C21 -143.0(4) . .
C1 C2 P2 Ru1 -16.3(5) . .
C37 Ru1 P2 C15 -46.4(3) . .
C31 Ru1 P2 C15 43.5(6) . .
C27 Ru1 P2 C15 41.4(3) . .
C30 Ru1 P2 C15 130.7(4) . .
P1 Ru1 P2 C15 -128.8(2) . .
C28 Ru1 P2 C15 74.1(3) . .
C29 Ru1 P2 C15 111.3(3) . .
C37 Ru1 P2 C21 -169.2(3) . .
C31 Ru1 P2 C21 -79.3(6) . .
C27 Ru1 P2 C21 -81.5(3) . .
C30 Ru1 P2 C21 7.9(4) . .
P1 Ru1 P2 C21 108.35(18) . .
C28 Ru1 P2 C21 -48.8(3) . .
C29 Ru1 P2 C21 -11.5(3) . .
C37 Ru1 P2 C2 72.7(3) . .
C31 Ru1 P2 C2 162.6(6) . .
C27 Ru1 P2 C2 160.5(3) . .
C30 Ru1 P2 C2 -110.2(4) . .
P1 Ru1 P2 C2 -9.7(2) . .
C28 Ru1 P2 C2 -166.8(3) . .
C29 Ru1 P2 C2 -129.6(3) . .
C15 P2 C21 C22 154.2(3) . .
C2 P2 C21 C22 47.5(4) . .
Ru1 P2 C21 C22 -74.6(3) . .
C15 P2 C21 C26 -32.3(3) . .
C2 P2 C21 C26 -139.0(3) . .
Ru1 P2 C21 C26 99.0(3) . .
C26 C21 C22 C23 0.0 . .
P2 C21 C22 C23 173.6(4) . .
C21 C22 C23 C24 0.0 . .
C22 C23 C24 C25 0.0 . .
C23 C24 C25 C26 0.0 . .
C24 C25 C26 C21 0.0 . .
C22 C21 C26 C25 0.0 . .
P2 C21 C26 C25 -173.6(4) . .
C37 Ru1 C27 C28 147.0(5) . .
C31 Ru1 C27 C28 -117.2(6) . .
C30 Ru1 C27 C28 -78.3(4) . .
P1 Ru1 C27 C28 -137.8(4) . .
C29 Ru1 C27 C28 -36.4(4) . .
P2 Ru1 C27 C28 61.7(4) . .
C37 Ru1 C27 C31 -95.8(4) . .
C30 Ru1 C27 C31 38.9(4) . .
P1 Ru1 C27 C31 -20.6(6) . .
C28 Ru1 C27 C31 117.2(6) . .
C29 Ru1 C27 C31 80.8(4) . .
P2 Ru1 C27 C31 178.9(3) . .
C37 Ru1 C27 C32 23.6(8) . .
C31 Ru1 C27 C32 119.4(9) . .
C30 Ru1 C27 C32 158.3(9) . .
P1 Ru1 C27 C32 98.8(8) . .
C28 Ru1 C27 C32 -123.4(10) . .
C29 Ru1 C27 C32 -159.8(9) . .
P2 Ru1 C27 C32 -61.6(8) . .
C31 C27 C28 C29 0.6(7) . .
C32 C27 C28 C29 -173.6(7) . .
Ru1 C27 C28 C29 62.4(5) . .
C31 C27 C28 C33 173.4(7) . .
C32 C27 C28 C33 -0.8(11) . .
Ru1 C27 C28 C33 -124.8(7) . .
C31 C27 C28 Ru1 -61.8(4) . .
C32 C27 C28 Ru1 124.0(7) . .
C37 Ru1 C28 C27 -39.2(5) . .
C31 Ru1 C28 C27 37.6(4) . .
C30 Ru1 C28 C27 80.4(4) . .
P1 Ru1 C28 C27 122.1(5) . .
C29 Ru1 C28 C27 118.5(6) . .
P2 Ru1 C28 C27 -132.3(4) . .
C37 Ru1 C28 C29 -157.7(4) . .
C31 Ru1 C28 C29 -80.9(4) . .
C27 Ru1 C28 C29 -118.5(6) . .
C30 Ru1 C28 C29 -38.1(4) . .
P1 Ru1 C28 C29 3.7(8) . .
P2 Ru1 C28 C29 109.2(4) . .
C37 Ru1 C28 C33 83.3(8) . .
C31 Ru1 C28 C33 160.1(8) . .
C27 Ru1 C28 C33 122.5(9) . .
C30 Ru1 C28 C33 -157.1(8) . .
P1 Ru1 C28 C33 -115.3(8) . .
C29 Ru1 C28 C33 -119.0(9) . .
P2 Ru1 C28 C33 -9.8(8) . .
C27 C28 C29 C30 0.9(7) . .
C33 C28 C29 C30 -172.2(7) . .
Ru1 C28 C29 C30 62.6(4) . .
C27 C28 C29 C34 169.8(6) . .
C33 C28 C29 C34 -3.3(11) . .
Ru1 C28 C29 C34 -128.5(7) . .
C27 C28 C29 Ru1 -61.7(4) . .
C33 C28 C29 Ru1 125.3(7) . .
C37 Ru1 C29 C30 -71.7(7) . .
C31 Ru1 C29 C30 -36.7(4) . .
C27 Ru1 C29 C30 -79.0(4) . .
P1 Ru1 C29 C30 66.1(4) . .
C28 Ru1 C29 C30 -115.6(6) . .
P2 Ru1 C29 C30 161.7(3) . .
C37 Ru1 C29 C28 43.9(8) . .
C31 Ru1 C29 C28 78.9(5) . .
C27 Ru1 C29 C28 36.6(4) . .
C30 Ru1 C29 C28 115.6(6) . .
P1 Ru1 C29 C28 -178.3(4) . .
P2 Ru1 C29 C28 -82.6(4) . .
C37 Ru1 C29 C34 166.5(7) . .
C31 Ru1 C29 C34 -158.6(9) . .
C27 Ru1 C29 C34 159.1(9) . .
C30 Ru1 C29 C34 -121.9(9) . .
P1 Ru1 C29 C34 -55.8(8) . .
C28 Ru1 C29 C34 122.5(10) . .
P2 Ru1 C29 C34 39.9(8) . .
C28 C29 C30 C31 -2.1(7) . .
C34 C29 C30 C31 -171.0(6) . .
Ru1 C29 C30 C31 60.9(4) . .
C28 C29 C30 C35 169.9(7) . .
C34 C29 C30 C35 1.0(11) . .
Ru1 C29 C30 C35 -127.1(7) . .
C28 C29 C30 Ru1 -63.0(4) . .
C34 C29 C30 Ru1 128.1(7) . .
C37 Ru1 C30 C29 145.2(4) . .
C31 Ru1 C30 C29 118.9(6) . .
C27 Ru1 C30 C29 80.2(5) . .
P1 Ru1 C30 C29 -126.2(4) . .
C28 Ru1 C30 C29 38.0(4) . .
P2 Ru1 C30 C29 -31.1(6) . .
C37 Ru1 C30 C31 26.3(6) . .
C27 Ru1 C30 C31 -38.8(4) . .
P1 Ru1 C30 C31 114.9(4) . .
C28 Ru1 C30 C31 -80.9(5) . .
C29 Ru1 C30 C31 -118.9(6) . .
P2 Ru1 C30 C31 -150.0(4) . .
C37 Ru1 C30 C35 -91.4(7) . .
C31 Ru1 C30 C35 -117.7(9) . .
C27 Ru1 C30 C35 -156.5(8) . .
P1 Ru1 C30 C35 -2.9(7) . .
C28 Ru1 C30 C35 161.3(8) . .
C29 Ru1 C30 C35 123.3(8) . .
P2 Ru1 C30 C35 92.3(7) . .
C28 C27 C31 C30 -1.9(7) . .
C32 C27 C31 C30 172.5(6) . .
Ru1 C27 C31 C30 -65.0(4) . .
C28 C27 C31 C36 -176.6(6) . .
C32 C27 C31 C36 -2.3(11) . .
Ru1 C27 C31 C36 120.3(7) . .
C28 C27 C31 Ru1 63.1(4) . .
C32 C27 C31 Ru1 -122.6(7) . .
C29 C30 C31 C27 2.5(7) . .
C35 C30 C31 C27 -169.8(6) . .
Ru1 C30 C31 C27 64.9(4) . .
C29 C30 C31 C36 177.2(6) . .
C35 C30 C31 C36 4.9(11) . .
Ru1 C30 C31 C36 -120.4(7) . .
C29 C30 C31 Ru1 -62.4(5) . .
C35 C30 C31 Ru1 125.3(7) . .
C37 Ru1 C31 C27 85.7(4) . .
C30 Ru1 C31 C27 -114.6(6) . .
P1 Ru1 C31 C27 168.8(3) . .
C28 Ru1 C31 C27 -37.1(4) . .
C29 Ru1 C31 C27 -78.6(4) . .
P2 Ru1 C31 C27 -2.9(8) . .
C37 Ru1 C31 C30 -159.6(4) . .
C27 Ru1 C31 C30 114.6(6) . .
P1 Ru1 C31 C30 -76.6(4) . .
C28 Ru1 C31 C30 77.5(5) . .
C29 Ru1 C31 C30 36.1(4) . .
P2 Ru1 C31 C30 111.7(6) . .
C37 Ru1 C31 C36 -36.6(7) . .
C27 Ru1 C31 C36 -122.4(8) . .
C30 Ru1 C31 C36 123.0(9) . .
P1 Ru1 C31 C36 46.4(7) . .
C28 Ru1 C31 C36 -159.5(7) . .
C29 Ru1 C31 C36 159.0(7) . .
P2 Ru1 C31 C36 -125.3(7) . .
C31 Ru1 C37 C38 -68(18) . .
C27 Ru1 C37 C38 -31(18) . .
C30 Ru1 C37 C38 -83(18) . .
P1 Ru1 C37 C38 179(100) . .
C28 Ru1 C37 C38 -8(18) . .
C29 Ru1 C37 C38 -37(18) . .
P2 Ru1 C37 C38 95(18) . .
Ru1 C37 C38 C39 -150(13) . .
C37 C38 C39 C40 -89(13) . .
C37 C38 C39 C44 92(13) . .
C44 C39 C40 C41 0.0 . .
C38 C39 C40 C41 -178.9(4) . .
C39 C40 C41 C45 -178.0(9) . .
C39 C40 C41 C42 0.0 . .
C45 C41 C42 C43 178.2(8) . .
C40 C41 C42 C43 0.0 . .
C45 C41 C42 C42 -3.4(9) . 5_576
C40 C41 C42 C42 178.4(7) . 5_576
C41 C42 C43 C46 178.3(7) . 5_576
C42 C42 C43 C46 -0.1(8) 5_576 5_576
C41 C42 C43 C44 0.0 . .
C42 C42 C43 C44 -178.4(7) 5_576 .
C46 C43 C44 C39 -178.1(8) 5_576 .
C42 C43 C44 C39 0.0 . .
C40 C39 C44 C43 0.0 . .
C38 C39 C44 C43 178.9(4) . .
C40 C41 C45 C46 -178.1(10) . .
C42 C41 C45 C46 3.8(16) . .
C41 C45 C46 C43 -2(2) . 5_576
