#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:18:23 +0300 (Fri, 06 May 2016) $
#$Revision: 182689 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/85/7038590.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_7038590
loop_
_publ_author_name
'Ou, Ya-Ping'
'Zhang, Jing'
'Zhang, Fuxing'
'Kuang, Daizhi'
'Hartl, František'
'Rao, Li'
'Liu, Sheng Hua'
_publ_section_title
;
 Notable differences between oxidized diruthenium complexes bridged by
 four isomeric diethynyl benzodithiophene ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6503
_journal_page_last               6516
_journal_paper_doi               10.1039/c6dt00109b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C86 H82 P4 Ru2 S2, 0.25(O2)'
_chemical_formula_sum            'C86 H82 O0.5 P4 Ru2 S2'
_chemical_formula_weight         1513.66
_chemical_name_systematic
'benzo[1,2-b:5,4-b']dithiophene bridged dinucelar ruthenium complexes'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-01
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-02-12 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.936(3)
_cell_length_b                   11.920(2)
_cell_length_c                   20.375(4)
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      1.34
_cell_volume                     3824.7(14)
_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
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        22.66
_diffrn_reflns_theta_max         22.66
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/CH2Cl2'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.506
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0534
_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)+(0.0734P)²+8.9561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                3852
_reflns_number_total             5030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00109b2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
'Adding full bibliography for 7038590--7038592.cif.'
_cod_original_cell_volume        3824.7(13)
_cod_original_formula_sum        'C86 H82 O0.50 P4 Ru2 S2'
_cod_database_code               7038590
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'
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 0.75542(3) 0.44273(5) 0.55228(3) 0.0445(2) Uani 1 1 d . . .
C43' C 0.9423(13) 0.8346(18) 0.5601(17) 0.059(6) Uani 0.496(13) 1 d P A 2
H43' H 0.9566 0.8240 0.6083 0.071 Uiso 0.496(13) 1 calc PR A 2
S1' S 0.8714(4) 0.7955(5) 0.4293(4) 0.060(2) Uani 0.496(13) 1 d P A 2
P1 P 0.88847(12) 0.39830(17) 0.62679(10) 0.0547(5) Uani 1 1 d . . .
P2 P 0.80023(11) 0.36082(15) 0.47159(9) 0.0465(5) Uani 1 1 d . . .
C1 C 0.6372(4) 0.3515(7) 0.5527(4) 0.063(2) Uani 1 1 d . . .
C2 C 0.6120(4) 0.4359(8) 0.4990(4) 0.061(2) Uani 1 1 d . . .
C3 C 0.6349(5) 0.5422(8) 0.5303(5) 0.067(2) Uani 1 1 d . . .
C4 C 0.6770(5) 0.5249(7) 0.6062(4) 0.061(2) Uani 1 1 d . . .
C5 C 0.6753(4) 0.4067(7) 0.6185(4) 0.061(2) Uani 1 1 d . . .
C6 C 0.6152(6) 0.2302(8) 0.5412(6) 0.091(3) Uani 1 1 d . . .
H6A H 0.6282 0.2034 0.5018 0.137 Uiso 1 1 calc R . .
H6B H 0.5557 0.2204 0.5315 0.137 Uiso 1 1 calc R . .
H6C H 0.6476 0.1886 0.5827 0.137 Uiso 1 1 calc R . .
C7 C 0.5580(5) 0.4186(10) 0.4225(5) 0.096(3) Uani 1 1 d . . .
H7A H 0.5717 0.4744 0.3944 0.144 Uiso 1 1 calc R . .
H7B H 0.4991 0.4250 0.4163 0.144 Uiso 1 1 calc R . .
H7C H 0.5685 0.3453 0.4080 0.144 Uiso 1 1 calc R . .
C8 C 0.6164(6) 0.6532(9) 0.4956(6) 0.103(4) Uani 1 1 d . . .
H8A H 0.6684 0.6943 0.5062 0.154 Uiso 1 1 calc R . .
H8B H 0.5789 0.6941 0.5126 0.154 Uiso 1 1 calc R . .
H8C H 0.5898 0.6433 0.4454 0.154 Uiso 1 1 calc R . .
C9 C 0.7064(6) 0.6161(8) 0.6594(5) 0.093(3) Uani 1 1 d . . .
H9A H 0.7446 0.5858 0.7032 0.140 Uiso 1 1 calc R . .
H9B H 0.6584 0.6492 0.6663 0.140 Uiso 1 1 calc R . .
H9C H 0.7353 0.6724 0.6429 0.140 Uiso 1 1 calc R . .
C10 C 0.6986(5) 0.3543(8) 0.6900(4) 0.079(3) Uani 1 1 d . . .
H10A H 0.7122 0.2766 0.6875 0.119 Uiso 1 1 calc R . .
H10B H 0.6516 0.3602 0.7054 0.119 Uiso 1 1 calc R . .
H10C H 0.7470 0.3923 0.7229 0.119 Uiso 1 1 calc R . .
C11 C 0.7791(5) 0.4289(6) 0.3857(4) 0.0588(19) Uani 1 1 d . . .
C12 C 0.7328(5) 0.5284(7) 0.3688(4) 0.067(2) Uani 1 1 d . . .
H12 H 0.7126 0.5605 0.4012 0.080 Uiso 1 1 calc R . .
C13 C 0.7164(6) 0.5802(8) 0.3041(5) 0.088(3) Uani 1 1 d . . .
H13 H 0.6862 0.6472 0.2941 0.105 Uiso 1 1 calc R . .
C14 C 0.7434(7) 0.5350(12) 0.2556(5) 0.106(4) Uani 1 1 d . . .
H14 H 0.7324 0.5708 0.2126 0.127 Uiso 1 1 calc R . .
C15 C 0.7876(8) 0.4352(12) 0.2700(5) 0.112(4) Uani 1 1 d . . .
H15 H 0.8051 0.4028 0.2360 0.134 Uiso 1 1 calc R . .
C16 C 0.8067(6) 0.3820(8) 0.3359(5) 0.086(3) Uani 1 1 d . . .
H16 H 0.8377 0.3156 0.3458 0.103 Uiso 1 1 calc R . .
C17 C 0.7606(4) 0.2181(6) 0.4435(4) 0.0505(17) Uani 1 1 d . . .
C18 C 0.6879(5) 0.2000(7) 0.3852(4) 0.072(2) Uani 1 1 d . . .
H18 H 0.6629 0.2598 0.3555 0.087 Uiso 1 1 calc R . .
C19 C 0.6515(6) 0.0945(9) 0.3700(5) 0.083(3) Uani 1 1 d . . .
H19 H 0.6025 0.0841 0.3303 0.099 Uiso 1 1 calc R . .
C20 C 0.6870(6) 0.0054(8) 0.4130(5) 0.081(3) Uani 1 1 d . . .
H20 H 0.6621 -0.0653 0.4036 0.097 Uiso 1 1 calc R . .
C21 C 0.7599(6) 0.0230(8) 0.4700(6) 0.083(3) Uani 1 1 d . . .
H21 H 0.7851 -0.0375 0.4990 0.099 Uiso 1 1 calc R . .
C22 C 0.7971(5) 0.1260(6) 0.4860(4) 0.060(2) Uani 1 1 d . . .
H22 H 0.8468 0.1348 0.5253 0.072 Uiso 1 1 calc R . .
C23 C 0.9186(4) 0.3461(7) 0.5074(4) 0.0582(19) Uani 1 1 d . . .
H23A H 0.9331 0.2671 0.5137 0.070 Uiso 1 1 calc R . .
H23B H 0.9407 0.3762 0.4734 0.070 Uiso 1 1 calc R . .
C24 C 0.9607(4) 0.4069(7) 0.5782(4) 0.063(2) Uani 1 1 d . . .
H24A H 0.9712 0.4847 0.5701 0.076 Uiso 1 1 calc R . .
H24B H 1.0146 0.3718 0.6051 0.076 Uiso 1 1 calc R . .
C25 C 0.9157(5) 0.2594(7) 0.6678(4) 0.065(2) Uani 1 1 d . . .
C26 C 0.8520(6) 0.1806(8) 0.6563(4) 0.078(2) Uani 1 1 d . . .
H26 H 0.7962 0.2001 0.6296 0.093 Uiso 1 1 calc R . .
C27 C 0.8701(8) 0.0710(9) 0.6843(6) 0.101(3) Uani 1 1 d . . .
H27 H 0.8276 0.0175 0.6761 0.121 Uiso 1 1 calc R . .
C28 C 0.9550(10) 0.0465(10) 0.7251(6) 0.104(4) Uani 1 1 d . . .
H28 H 0.9689 -0.0246 0.7448 0.125 Uiso 1 1 calc R . .
C29 C 1.0164(9) 0.1225(11) 0.7362(5) 0.113(4) Uani 1 1 d . . .
H29 H 1.0722 0.1034 0.7630 0.135 Uiso 1 1 calc R . .
C30 C 0.9980(6) 0.2292(8) 0.7085(4) 0.088(3) Uani 1 1 d . . .
H30 H 1.0415 0.2815 0.7174 0.105 Uiso 1 1 calc R . .
C31 C 0.9346(5) 0.4899(8) 0.7049(4) 0.070(2) Uani 1 1 d . . .
C32 C 0.9218(7) 0.4615(10) 0.7648(5) 0.101(3) Uani 1 1 d . . .
H32 H 0.8955 0.3941 0.7676 0.121 Uiso 1 1 calc R . .
C33 C 0.9503(8) 0.5394(13) 0.8255(7) 0.124(4) Uani 1 1 d . . .
H33 H 0.9445 0.5213 0.8679 0.149 Uiso 1 1 calc R . .
C34 C 0.9838(8) 0.6343(13) 0.8175(8) 0.116(4) Uani 1 1 d . . .
H34 H 0.9982 0.6858 0.8544 0.139 Uiso 1 1 calc R . .
C35 C 0.9989(8) 0.6625(10) 0.7598(7) 0.113(4) Uani 1 1 d . . .
H35 H 1.0265 0.7293 0.7582 0.136 Uiso 1 1 calc R . .
C36 C 0.9722(7) 0.5883(9) 0.7008(6) 0.101(3) Uani 1 1 d . . .
H36 H 0.9805 0.6076 0.6596 0.121 Uiso 1 1 calc R . .
C37 C 0.8137(5) 0.5799(6) 0.5379(4) 0.0566(19) Uani 1 1 d . . .
C38 C 0.8487(5) 0.6641(6) 0.5284(4) 0.061(2) Uani 1 1 d . A .
C39 C 0.8906(5) 0.7614(6) 0.5204(5) 0.060(2) Uani 1 1 d . . .
C40 C 0.9467(6) 0.9117(7) 0.4697(7) 0.080(3) Uani 1 1 d . . .
C41 C 0.9793(6) 0.9254(7) 0.5421(7) 0.084(3) Uani 1 1 d . A .
C42 C 1.0351(6) 1.0130(8) 0.5736(6) 0.083(3) Uani 1 1 d . . .
H42 H 1.0592 1.0200 0.6224 0.099 Uiso 1 1 calc R A .
C43 C 0.9000(16) 0.8148(19) 0.4674(18) 0.062(6) Uani 0.504(13) 1 d P A 1
H43 H 0.8720 0.7841 0.4229 0.075 Uiso 0.504(13) 1 calc PR A 1
S1 S 0.9559(5) 0.8259(5) 0.6015(4) 0.077(2) Uani 0.504(13) 1 d P A 1
O1 O 0.5387(11) -0.0197(15) 0.4998(9) 0.050(4) Uiso 0.25 1 d P . .
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'
S S 0.1246 0.1234 '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
P1 Ru1 P2 82.52(7) .
P1 Ru1 C1 122.9(2) .
P1 Ru1 C5 102.8(2) .
P2 Ru1 C1 109.0(2) .
P2 Ru1 C5 141.1(2) .
C2 Ru1 P1 159.6(2) .
C2 Ru1 P2 102.8(2) .
C2 Ru1 C1 36.7(3) .
C2 Ru1 C5 60.7(3) .
C3 Ru1 P1 149.1(3) .
C3 Ru1 P2 126.9(2) .
C3 Ru1 C1 61.3(3) .
C3 Ru1 C2 36.2(3) .
C3 Ru1 C5 61.6(3) .
C4 Ru1 P1 113.4(2) .
C4 Ru1 P2 164.0(2) .
C4 Ru1 C1 61.7(3) .
C4 Ru1 C2 61.7(3) .
C4 Ru1 C3 37.9(3) .
C4 Ru1 C5 37.0(3) .
C5 Ru1 C1 36.2(3) .
C37 Ru1 P1 82.3(2) .
C37 Ru1 P2 86.0(2) .
C37 Ru1 C1 151.3(3) .
C37 Ru1 C2 117.5(3) .
C37 Ru1 C3 90.0(3) .
C37 Ru1 C4 97.4(3) .
C37 Ru1 C5 132.8(3) .
C39 C43' H43' 115.1 .
C39 C43' C41 130(2) .
C41 C43' H43' 115.1 .
C39 S1' C40 82.9(5) .
C24 P1 Ru1 108.7(3) .
C24 P1 C31 106.1(4) .
C25 P1 Ru1 122.5(3) .
C25 P1 C24 101.0(4) .
C25 P1 C31 100.6(4) .
C31 P1 Ru1 116.0(2) .
C11 P2 Ru1 119.9(3) .
C11 P2 C17 101.0(3) .
C11 P2 C23 102.6(3) .
C17 P2 Ru1 116.2(2) .
C17 P2 C23 104.5(3) .
C23 P2 Ru1 110.7(2) .
C2 C1 Ru1 71.2(4) .
C2 C1 C6 125.0(8) .
C5 C1 Ru1 71.8(4) .
C5 C1 C2 107.6(7) .
C5 C1 C6 126.8(8) .
C6 C1 Ru1 129.1(5) .
C1 C2 Ru1 72.2(4) .
C1 C2 C7 126.4(9) .
C3 C2 Ru1 71.5(4) .
C3 C2 C1 109.3(7) .
C3 C2 C7 123.7(8) .
C7 C2 Ru1 129.7(5) .
C2 C3 Ru1 72.2(4) .
C2 C3 C4 107.4(7) .
C2 C3 C8 127.9(9) .
C4 C3 Ru1 70.2(4) .
C4 C3 C8 124.7(9) .
C8 C3 Ru1 125.6(5) .
C3 C4 Ru1 71.9(4) .
C3 C4 C9 124.8(8) .
C5 C4 Ru1 73.1(4) .
C5 C4 C3 107.0(7) .
C5 C4 C9 127.9(8) .
C9 C4 Ru1 125.3(6) .
C1 C5 Ru1 71.9(4) .
C1 C5 C4 108.7(7) .
C1 C5 C10 126.2(8) .
C4 C5 Ru1 69.9(4) .
C4 C5 C10 124.5(8) .
C10 C5 Ru1 130.8(5) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6B 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7B 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8B 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9B 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10B 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C12 C11 P2 120.4(6) .
C16 C11 P2 121.3(6) .
C16 C11 C12 118.4(8) .
C11 C12 H12 119.6 .
C13 C12 C11 120.7(8) .
C13 C12 H12 119.6 .
C12 C13 H13 119.5 .
C14 C13 C12 121.1(10) .
C14 C13 H13 119.5 .
C13 C14 H14 120.2 .
C13 C14 C15 119.7(9) .
C15 C14 H14 120.2 .
C14 C15 H15 119.8 .
C14 C15 C16 120.4(10) .
C16 C15 H15 119.8 .
C11 C16 C15 119.7(9) .
C11 C16 H16 120.1 .
C15 C16 H16 120.1 .
C18 C17 P2 121.3(6) .
C18 C17 C22 117.7(7) .
C22 C17 P2 120.5(5) .
C17 C18 H18 119.4 .
C17 C18 C19 121.2(8) .
C19 C18 H18 119.4 .
C18 C19 H19 119.7 .
C20 C19 C18 120.5(8) .
C20 C19 H19 119.7 .
C19 C20 H20 120.9 .
C21 C20 C19 118.2(9) .
C21 C20 H20 120.9 .
C20 C21 H21 118.8 .
C22 C21 C20 122.4(9) .
C22 C21 H21 118.8 .
C17 C22 H22 120.0 .
C21 C22 C17 120.0(8) .
C21 C22 H22 120.0 .
P2 C23 H23A 109.1 .
P2 C23 H23B 109.1 .
H23A C23 H23B 107.8 .
C24 C23 P2 112.5(4) .
C24 C23 H23A 109.1 .
C24 C23 H23B 109.1 .
P1 C24 H24A 110.1 .
P1 C24 H24B 110.1 .
C23 C24 P1 107.9(4) .
C23 C24 H24A 110.1 .
C23 C24 H24B 110.1 .
H24A C24 H24B 108.4 .
C26 C25 P1 119.0(6) .
C30 C25 P1 122.5(8) .
C30 C25 C26 118.4(9) .
C25 C26 H26 119.4 .
C25 C26 C27 121.2(10) .
C27 C26 H26 119.4 .
C26 C27 H27 121.5 .
C28 C27 C26 117.1(11) .
C28 C27 H27 121.5 .
C27 C28 H28 119.2 .
C29 C28 C27 121.6(11) .
C29 C28 H28 119.2 .
C28 C29 H29 119.6 .
C28 C29 C30 120.8(12) .
C30 C29 H29 119.6 .
C25 C30 H30 119.6 .
C29 C30 C25 120.8(11) .
C29 C30 H30 119.6 .
C32 C31 P1 118.0(8) .
C36 C31 P1 121.2(8) .
C36 C31 C32 120.5(9) .
C31 C32 H32 120.6 .
C31 C32 C33 118.9(12) .
C33 C32 H32 120.6 .
C32 C33 H33 121.1 .
C34 C33 C32 117.7(13) .
C34 C33 H33 121.1 .
C33 C34 H34 117.9 .
C33 C34 C35 124.1(14) .
C35 C34 H34 117.9 .
C34 C35 H35 120.6 .
C34 C35 C36 118.9(13) .
C36 C35 H35 120.6 .
C31 C36 C35 119.8(12) .
C31 C36 H36 120.1 .
C35 C36 H36 120.1 .
C38 C37 Ru1 179.4(8) .
C37 C38 C39 177.7(9) .
C43' C39 S1' 108.4(13) .
C43' C39 C38 138.1(14) .
C43' C39 C43 85.9(15) .
C43' C39 S1 23.5(12) .
C38 C39 S1' 113.4(7) .
C38 C39 S1 114.6(7) .
C43 C39 S1' 22.6(13) .
C43 C39 C38 135.8(14) .
C43 C39 S1 109.4(14) .
S1 C39 S1' 131.9(5) .
C41 C40 S1' 120.1(8) .
C41 C40 C43 97.7(16) .
C42 C40 S1' 118.9(10) 3_776
C42 C40 C41 120.9(9) 3_776
C42 C40 C43 141.4(16) 3_776
C43 C40 S1' 22.6(13) .
C43' C41 C40 98.6(15) .
C43' C41 C42 140.3(16) .
C43' C41 S1 23.3(12) .
C40 C41 C42 121.1(9) .
C40 C41 S1 121.9(8) .
C42 C41 S1 117.0(9) .
C40 C42 C41 118.0(10) 3_776
C40 C42 H42 121.0 3_776
C41 C42 H42 121.0 .
C39 C43 C40 128(3) .
C39 C43 H43 116.1 .
C40 C43 H43 116.1 .
C39 S1 C41 83.0(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.268(2) .
Ru1 P2 2.2694(18) .
Ru1 C1 2.281(7) .
Ru1 C2 2.267(7) .
Ru1 C3 2.259(7) .
Ru1 C4 2.236(7) .
Ru1 C5 2.279(7) .
Ru1 C37 1.986(8) .
C43' H43' 0.9300 .
C43' C39 1.29(2) .
C43' C41 1.37(2) .
S1' C39 1.810(10) .
S1' C40 1.857(11) .
P1 C24 1.839(7) .
P1 C25 1.835(8) .
P1 C31 1.850(9) .
P2 C11 1.841(8) .
P2 C17 1.841(7) .
P2 C23 1.872(6) .
C1 C2 1.431(11) .
C1 C5 1.418(11) .
C1 C6 1.491(12) .
C2 C3 1.408(11) .
C2 C7 1.503(11) .
C3 C4 1.459(11) .
C3 C8 1.479(12) .
C4 C5 1.433(11) .
C4 C9 1.487(12) .
C5 C10 1.498(11) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.394(11) .
C11 C16 1.382(11) .
C12 H12 0.9300 .
C12 C13 1.388(11) .
C13 H13 0.9300 .
C13 C14 1.345(14) .
C14 H14 0.9300 .
C14 C15 1.378(15) .
C15 H15 0.9300 .
C15 C16 1.412(13) .
C16 H16 0.9300 .
C17 C18 1.377(10) .
C17 C22 1.394(10) .
C18 H18 0.9300 .
C18 C19 1.385(12) .
C19 H19 0.9300 .
C19 C20 1.366(13) .
C20 H20 0.9300 .
C20 C21 1.365(13) .
C21 H21 0.9300 .
C21 C22 1.364(12) .
C22 H22 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.535(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.384(12) .
C25 C30 1.381(11) .
C26 H26 0.9300 .
C26 C27 1.414(13) .
C27 H27 0.9300 .
C27 C28 1.401(16) .
C28 H28 0.9300 .
C28 C29 1.335(16) .
C29 H29 0.9300 .
C29 C30 1.380(14) .
C30 H30 0.9300 .
C31 C32 1.358(13) .
C31 C36 1.352(13) .
C32 H32 0.9300 .
C32 C33 1.478(15) .
C33 H33 0.9300 .
C33 C34 1.303(17) .
C34 H34 0.9300 .
C34 C35 1.334(16) .
C35 H35 0.9300 .
C35 C36 1.425(14) .
C36 H36 0.9300 .
C37 C38 1.217(10) .
C38 C39 1.401(11) .
C39 C43 1.31(3) .
C39 S1 1.788(10) .
C40 C41 1.381(14) .
C40 C42 1.372(13) 3_776
C40 C43 1.39(2) .
C41 C42 1.396(13) .
C41 S1 1.839(11) .
C42 C40 1.372(13) 3_776
C42 H42 0.9300 .
C43 H43 0.9300 .
O1 O1 1.40(3) 3_656
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
Ru1 P1 C24 C23 -46.4(6) . .
Ru1 P1 C25 C26 -3.8(7) . .
Ru1 P1 C25 C30 174.5(6) . .
Ru1 P1 C31 C32 90.4(7) . .
Ru1 P1 C31 C36 -82.7(7) . .
Ru1 P2 C11 C12 -2.6(7) . .
Ru1 P2 C11 C16 179.0(6) . .
Ru1 P2 C17 C18 92.4(6) . .
Ru1 P2 C17 C22 -79.2(6) . .
Ru1 P2 C23 C24 -8.3(6) . .
Ru1 C1 C2 C3 -62.3(5) . .
Ru1 C1 C2 C7 126.6(7) . .
Ru1 C1 C5 C4 60.5(5) . .
Ru1 C1 C5 C10 -127.8(7) . .
Ru1 C2 C3 C4 -61.8(4) . .
Ru1 C2 C3 C8 121.6(7) . .
Ru1 C3 C4 C5 -65.2(5) . .
Ru1 C3 C4 C9 120.9(7) . .
Ru1 C4 C5 C1 -61.8(5) . .
Ru1 C4 C5 C10 126.3(7) . .
Ru1 C37 C38 C39 154(59) . .
C43' C39 C43 C40 -3.1(19) . .
C43' C39 S1 C41 -1(2) . .
C43' C41 C42 C40 -179.6(15) . 3_776
C43' C41 S1 C39 1(2) . .
S1' C39 C43 C40 171(4) . .
S1' C39 S1 C41 1.5(7) . .
S1' C40 C41 C43' 2.6(12) . .
S1' C40 C41 C42 -179.2(7) . .
S1' C40 C41 S1 4.1(11) . .
S1' C40 C43 C39 -171(4) . .
P1 Ru1 P2 C11 -134.5(3) . .
P1 Ru1 P2 C17 103.5(3) . .
P1 Ru1 P2 C23 -15.4(3) . .
P1 Ru1 C1 C2 -179.4(4) . .
P1 Ru1 C1 C5 64.0(5) . .
P1 Ru1 C1 C6 -59.1(9) . .
P1 Ru1 C2 C1 1.5(9) . .
P1 Ru1 C2 C3 119.7(7) . .
P1 Ru1 C2 C7 -121.4(8) . .
P1 Ru1 C3 C2 -143.9(4) . .
P1 Ru1 C3 C4 -27.2(7) . .
P1 Ru1 C3 C8 91.9(9) . .
P1 Ru1 C4 C3 165.2(4) . .
P1 Ru1 C4 C5 -80.0(5) . .
P1 Ru1 C4 C9 44.9(8) . .
P1 Ru1 C5 C1 -129.3(4) . .
P1 Ru1 C5 C4 112.1(4) . .
P1 Ru1 C5 C10 -6.6(8) . .
P1 Ru1 C37 C38 159(100) . .
P1 C25 C26 C27 177.5(7) . .
P1 C25 C30 C29 -177.5(7) . .
P1 C31 C32 C33 -173.8(8) . .
P1 C31 C36 C35 173.3(8) . .
P2 Ru1 P1 C24 32.6(3) . .
P2 Ru1 P1 C25 -84.3(3) . .
P2 Ru1 P1 C31 152.0(4) . .
P2 Ru1 C1 C2 -86.0(5) . .
P2 Ru1 C1 C5 157.4(4) . .
P2 Ru1 C1 C6 34.3(9) . .
P2 Ru1 C2 C1 104.7(4) . .
P2 Ru1 C2 C3 -137.1(4) . .
P2 Ru1 C2 C7 -18.2(9) . .
P2 Ru1 C3 C2 56.2(5) . .
P2 Ru1 C3 C4 172.9(4) . .
P2 Ru1 C3 C8 -68.1(9) . .
P2 Ru1 C4 C3 -21.1(11) . .
P2 Ru1 C4 C5 93.7(9) . .
P2 Ru1 C4 C9 -141.4(7) . .
P2 Ru1 C5 C1 -35.4(6) . .
P2 Ru1 C5 C4 -154.0(4) . .
P2 Ru1 C5 C10 87.3(8) . .
P2 Ru1 C37 C38 76(70) . .
P2 C11 C12 C13 -179.8(7) . .
P2 C11 C16 C15 178.5(8) . .
P2 C17 C18 C19 -170.6(6) . .
P2 C17 C22 C21 170.5(6) . .
P2 C23 C24 P1 33.6(7) . .
C1 Ru1 P1 C24 140.5(4) . .
C1 Ru1 P1 C25 23.5(4) . .
C1 Ru1 P1 C31 -100.1(4) . .
C1 Ru1 P2 C11 103.2(4) . .
C1 Ru1 P2 C17 -18.7(3) . .
C1 Ru1 P2 C23 -137.7(4) . .
C1 Ru1 C2 C3 118.3(7) . .
C1 Ru1 C2 C7 -122.9(11) . .
C1 Ru1 C3 C2 -36.8(4) . .
C1 Ru1 C3 C4 79.8(5) . .
C1 Ru1 C3 C8 -161.1(10) . .
C1 Ru1 C4 C3 -78.7(5) . .
C1 Ru1 C4 C5 36.1(4) . .
C1 Ru1 C4 C9 161.0(9) . .
C1 Ru1 C5 C4 -118.6(7) . .
C1 Ru1 C5 C10 122.7(10) . .
C1 Ru1 C37 C38 -48(71) . .
C1 C2 C3 Ru1 62.7(5) . .
C1 C2 C3 C4 0.9(7) . .
C1 C2 C3 C8 -175.7(7) . .
C2 Ru1 P1 C24 139.4(7) . .
C2 Ru1 P1 C25 22.5(7) . .
C2 Ru1 P1 C31 -101.2(7) . .
C2 Ru1 P2 C11 65.6(4) . .
C2 Ru1 P2 C17 -56.4(3) . .
C2 Ru1 P2 C23 -175.3(4) . .
C2 Ru1 C1 C5 -116.6(7) . .
C2 Ru1 C1 C6 120.3(10) . .
C2 Ru1 C3 C4 116.7(7) . .
C2 Ru1 C3 C8 -124.3(11) . .
C2 Ru1 C4 C3 -36.9(4) . .
C2 Ru1 C4 C5 78.0(5) . .
C2 Ru1 C4 C9 -157.2(9) . .
C2 Ru1 C5 C1 37.8(5) . .
C2 Ru1 C5 C4 -80.9(5) . .
C2 Ru1 C5 C10 160.4(9) . .
C2 Ru1 C37 C38 -27(70) . .
C2 C1 C5 Ru1 -62.6(4) . .
C2 C1 C5 C4 -2.1(7) . .
C2 C1 C5 C10 169.6(6) . .
C2 C3 C4 Ru1 63.1(5) . .
C2 C3 C4 C5 -2.2(7) . .
C2 C3 C4 C9 -176.0(7) . .
C3 Ru1 P1 C24 -131.3(5) . .
C3 Ru1 P1 C25 111.8(5) . .
C3 Ru1 P1 C31 -11.9(6) . .
C3 Ru1 P2 C11 35.3(4) . .
C3 Ru1 P2 C17 -86.7(4) . .
C3 Ru1 P2 C23 154.4(4) . .
C3 Ru1 C1 C2 36.4(4) . .
C3 Ru1 C1 C5 -80.2(5) . .
C3 Ru1 C1 C6 156.7(9) . .
C3 Ru1 C2 C1 -118.3(7) . .
C3 Ru1 C2 C7 118.9(11) . .
C3 Ru1 C4 C5 114.8(7) . .
C3 Ru1 C4 C9 -120.3(10) . .
C3 Ru1 C5 C1 79.3(5) . .
C3 Ru1 C5 C4 -39.3(5) . .
C3 Ru1 C5 C10 -158.0(9) . .
C3 Ru1 C37 C38 -51(70) . .
C3 C4 C5 Ru1 64.4(4) . .
C3 C4 C5 C1 2.6(7) . .
C3 C4 C5 C10 -169.3(6) . .
C4 Ru1 P1 C24 -149.1(4) . .
C4 Ru1 P1 C25 94.0(4) . .
C4 Ru1 P1 C31 -29.7(4) . .
C4 Ru1 P2 C11 51.4(9) . .
C4 Ru1 P2 C17 -70.6(8) . .
C4 Ru1 P2 C23 170.5(8) . .
C4 Ru1 C1 C2 79.7(5) . .
C4 Ru1 C1 C5 -36.8(5) . .
C4 Ru1 C1 C6 -160.0(9) . .
C4 Ru1 C2 C1 -79.7(5) . .
C4 Ru1 C2 C3 38.5(5) . .
C4 Ru1 C2 C7 157.4(10) . .
C4 Ru1 C3 C2 -116.7(7) . .
C4 Ru1 C3 C8 119.1(11) . .
C4 Ru1 C5 C1 118.6(7) . .
C4 Ru1 C5 C10 -118.7(10) . .
C4 Ru1 C37 C38 -89(70) . .
C5 Ru1 P1 C24 173.5(4) . .
C5 Ru1 P1 C25 56.6(4) . .
C5 Ru1 P1 C31 -67.1(4) . .
C5 Ru1 P2 C11 124.5(4) . .
C5 Ru1 P2 C17 2.5(4) . .
C5 Ru1 P2 C23 -116.4(4) . .
C5 Ru1 C1 C2 116.6(7) . .
C5 Ru1 C1 C6 -123.1(10) . .
C5 Ru1 C2 C1 -37.3(4) . .
C5 Ru1 C2 C3 81.0(5) . .
C5 Ru1 C2 C7 -160.2(10) . .
C5 Ru1 C3 C2 -78.3(5) . .
C5 Ru1 C3 C4 38.4(5) . .
C5 Ru1 C3 C8 157.4(10) . .
C5 Ru1 C4 C3 -114.8(7) . .
C5 Ru1 C4 C9 124.9(10) . .
C5 Ru1 C37 C38 -101(70) . .
C5 C1 C2 Ru1 63.0(4) . .
C5 C1 C2 C3 0.7(7) . .
C5 C1 C2 C7 -170.4(7) . .
C6 C1 C2 Ru1 -125.1(7) . .
C6 C1 C2 C3 172.6(7) . .
C6 C1 C2 C7 1.5(11) . .
C6 C1 C5 Ru1 125.7(7) . .
C6 C1 C5 C4 -173.8(7) . .
C6 C1 C5 C10 -2.1(11) . .
C7 C2 C3 Ru1 -125.9(7) . .
C7 C2 C3 C4 172.3(6) . .
C7 C2 C3 C8 -4.3(11) . .
C8 C3 C4 Ru1 -120.2(7) . .
C8 C3 C4 C5 174.6(7) . .
C8 C3 C4 C9 0.8(11) . .
C9 C4 C5 Ru1 -122.0(8) . .
C9 C4 C5 C1 176.2(7) . .
C9 C4 C5 C10 4.3(12) . .
C11 P2 C17 C18 -39.1(7) . .
C11 P2 C17 C22 149.3(6) . .
C11 P2 C23 C24 120.8(6) . .
C11 C12 C13 C14 1.1(15) . .
C12 C11 C16 C15 0.1(14) . .
C12 C13 C14 C15 0.5(17) . .
C13 C14 C15 C16 -1.8(18) . .
C14 C15 C16 C11 1.5(17) . .
C16 C11 C12 C13 -1.4(12) . .
C17 P2 C11 C12 126.6(6) . .
C17 P2 C11 C16 -51.8(8) . .
C17 P2 C23 C24 -134.2(6) . .
C17 C18 C19 C20 0.2(13) . .
C18 C17 C22 C21 -1.3(11) . .
C18 C19 C20 C21 -1.4(14) . .
C19 C20 C21 C22 1.3(14) . .
C20 C21 C22 C17 0.1(13) . .
C22 C17 C18 C19 1.2(12) . .
C23 P2 C11 C12 -125.7(6) . .
C23 P2 C11 C16 55.9(8) . .
C23 P2 C17 C18 -145.4(6) . .
C23 P2 C17 C22 43.1(6) . .
C24 P1 C25 C26 -124.5(6) . .
C24 P1 C25 C30 53.9(7) . .
C24 P1 C31 C32 -148.8(7) . .
C24 P1 C31 C36 38.1(8) . .
C25 P1 C24 C23 83.5(6) . .
C25 P1 C31 C32 -44.0(8) . .
C25 P1 C31 C36 142.9(7) . .
C25 C26 C27 C28 1.0(13) . .
C26 C25 C30 C29 0.9(13) . .
C26 C27 C28 C29 -0.9(16) . .
C27 C28 C29 C30 0.8(18) . .
C28 C29 C30 C25 -0.8(16) . .
C30 C25 C26 C27 -1.0(12) . .
C31 P1 C24 C23 -171.9(5) . .
C31 P1 C25 C26 126.7(7) . .
C31 P1 C25 C30 -55.0(7) . .
C31 C32 C33 C34 2.5(17) . .
C32 C31 C36 C35 0.3(14) . .
C32 C33 C34 C35 -4(2) . .
C33 C34 C35 C36 4(2) . .
C34 C35 C36 C31 -2.0(17) . .
C36 C31 C32 C33 -0.6(14) . .
C37 Ru1 P1 C24 -54.3(3) . .
C37 Ru1 P1 C25 -171.2(4) . .
C37 Ru1 P1 C31 65.1(4) . .
C37 Ru1 P2 C11 -51.7(4) . .
C37 Ru1 P2 C17 -173.7(3) . .
C37 Ru1 P2 C23 67.4(4) . .
C37 Ru1 C1 C2 32.4(8) . .
C37 Ru1 C1 C5 -84.2(8) . .
C37 Ru1 C1 C6 152.7(8) . .
C37 Ru1 C2 C1 -163.2(5) . .
C37 Ru1 C2 C3 -44.9(5) . .
C37 Ru1 C2 C7 74.0(10) . .
C37 Ru1 C3 C2 141.2(5) . .
C37 Ru1 C3 C4 -102.1(5) . .
C37 Ru1 C3 C8 16.9(9) . .
C37 Ru1 C4 C3 80.4(5) . .
C37 Ru1 C4 C5 -164.8(5) . .
C37 Ru1 C4 C9 -39.9(8) . .
C37 Ru1 C5 C1 139.4(5) . .
C37 Ru1 C5 C4 20.8(6) . .
C37 Ru1 C5 C10 -97.9(9) . .
C37 C38 C39 C43' -2(20) . .
C37 C38 C39 S1' 176(100) . .
C37 C38 C39 C43 171(19) . .
C37 C38 C39 S1 -2(20) . .
C38 C39 C43 C40 -178.4(11) . .
C38 C39 S1 C41 178.8(6) . .
C39 C43' C41 C40 -2(2) . .
C39 C43' C41 C42 -179.6(13) . .
C39 C43' C41 S1 -179(4) . .
C39 S1' C40 C41 -2.3(8) . .
C39 S1' C40 C42 -178.2(7) . 3_776
C39 S1' C40 C43 5(2) . .
C40 S1' C39 C43' 0.9(10) . .
C40 S1' C39 C38 -177.3(6) . .
C40 S1' C39 C43 -5(2) . .
C40 S1' C39 S1 0.0(7) . .
C40 C41 C42 C40 3.3(14) . 3_776
C40 C41 S1 C39 -3.0(8) . .
C41 C43' C39 S1' 0(2) . .
C41 C43' C39 C38 178.1(11) . .
C41 C43' C39 C43 3(2) . .
C41 C43' C39 S1 179(4) . .
C41 C40 C43 C39 2(2) . .
C42 C40 C41 C43' 178.5(11) 3_776 .
C42 C40 C41 C42 -3.4(15) 3_776 .
C42 C40 C41 S1 179.9(7) 3_776 .
C42 C40 C43 C39 -175.8(12) 3_776 .
C42 C41 S1 C39 -179.9(7) . .
C43 C39 S1 C41 3.7(10) . .
C43 C40 C41 C43' -0.2(13) . .
C43 C40 C41 C42 177.9(11) . .
C43 C40 C41 S1 1.2(12) . .
S1 C39 C43 C40 -5(2) . .
S1 C41 C42 C40 -179.9(7) . 3_776
