#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:39:41 +0300 (Wed, 05 May 2021) $
#$Revision: 264902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706683.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_7706683
loop_
_publ_author_name
'Suzuki, Satoshi'
'Toda, Tatsuro'
'Kuwata, Shigeki'
_publ_section_title
;
 A diazene-bridged diruthenium complex with structural restraint defined
 by single meta-diphosphinobenzene.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4789
_journal_page_last               4795
_journal_paper_doi               10.1039/d0dt04398b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C50 H54 Cl4 P2 Ru2'
_chemical_formula_sum            'C50 H54 Cl4 P2 Ru2'
_chemical_formula_weight         1060.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2021-02-08 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.042(3)
_cell_angle_beta                 95.552(4)
_cell_angle_gamma                104.782(2)
_cell_formula_units_Z            2
_cell_length_a                   10.267(3)
_cell_length_b                   14.425(4)
_cell_length_c                   16.581(4)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     2281.9(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.020
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/diethyl ether'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0329P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7334
_reflns_number_total             10422
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0dt04398b2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7706683--7706685.cif.'
_cod_original_cell_volume        2281.7(10)
_cod_database_code               7706683
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.47212(2) 1.16028(2) 0.81538(2) 0.01021(7) Uani 1 1 d . . . . .
Ru2 Ru -0.21756(2) 0.65062(2) 0.82665(2) 0.01005(7) Uani 1 1 d . . . . .
Cl1 Cl 0.56787(8) 1.22836(6) 0.70752(5) 0.01753(17) Uani 1 1 d . . . . .
Cl2 Cl 0.38022(8) 1.28467(6) 0.88356(5) 0.01874(18) Uani 1 1 d . . . . .
Cl3 Cl -0.02766(8) 0.75115(6) 0.93103(5) 0.02020(18) Uani 1 1 d . . . . .
Cl4 Cl -0.38046(8) 0.74173(6) 0.82376(5) 0.01640(17) Uani 1 1 d . . . . .
P1 P 0.25803(8) 1.09792(6) 0.72992(5) 0.00928(16) Uani 1 1 d . . . . .
P2 P -0.12119(8) 0.74315(6) 0.73713(5) 0.00881(16) Uani 1 1 d . . . . .
C1 C 0.4921(3) 1.0174(2) 0.8389(2) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.6169(3) 1.0667(2) 0.8150(2) 0.0159(7) Uani 1 1 d . . . . .
C3 C 0.6772(3) 1.1601(2) 0.87623(19) 0.0135(7) Uani 1 1 d . . . . .
C4 C 0.5912(3) 1.1685(2) 0.93770(19) 0.0141(7) Uani 1 1 d . . . . .
C5 C 0.4747(3) 1.0811(2) 0.9139(2) 0.0152(7) Uani 1 1 d . . . . .
C6 C 0.4076(4) 0.9139(2) 0.7989(2) 0.0257(8) Uani 1 1 d . . . . .
H1 H 0.4452 0.8680 0.8226 0.039 Uiso 1 1 calc R U . . .
H2 H 0.4082 0.8988 0.7383 0.039 Uiso 1 1 calc R U . . .
H3 H 0.3137 0.9065 0.8094 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6812(4) 1.0264(3) 0.7434(2) 0.0249(8) Uani 1 1 d . . . . .
H4 H 0.7650 1.0131 0.7649 0.037 Uiso 1 1 calc R U . . .
H5 H 0.7032 1.0750 0.7102 0.037 Uiso 1 1 calc R U . . .
H6 H 0.6175 0.9646 0.7078 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8087(3) 1.2339(3) 0.8755(2) 0.0211(8) Uani 1 1 d . . . . .
H7 H 0.8851 1.2140 0.8993 0.032 Uiso 1 1 calc R U . . .
H8 H 0.8102 1.2996 0.9092 0.032 Uiso 1 1 calc R U . . .
H9 H 0.8170 1.2367 0.8177 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6204(3) 1.2505(3) 1.0169(2) 0.0215(8) Uani 1 1 d . . . . .
H10 H 0.6568 1.3145 1.0046 0.032 Uiso 1 1 calc R U . . .
H11 H 0.6876 1.2407 1.0580 0.032 Uiso 1 1 calc R U . . .
H12 H 0.5358 1.2496 1.0400 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3643(3) 1.0575(3) 0.9661(2) 0.0257(8) Uani 1 1 d . . . . .
H13 H 0.3363 1.1172 0.9879 0.038 Uiso 1 1 calc R U . . .
H14 H 0.3994 1.0350 1.0131 0.038 Uiso 1 1 calc R U . . .
H15 H 0.2856 1.0050 0.9313 0.038 Uiso 1 1 calc R U . . .
C11 C -0.2417(3) 0.4944(2) 0.7513(2) 0.0141(7) Uani 1 1 d . . . . .
C12 C -0.1568(3) 0.5146(2) 0.8303(2) 0.0161(7) Uani 1 1 d . . . . .
C13 C -0.2364(3) 0.5336(2) 0.8961(2) 0.0175(7) Uani 1 1 d . . . . .
C14 C -0.3699(3) 0.5278(2) 0.8573(2) 0.0154(7) Uani 1 1 d . . . . .
C15 C -0.3734(3) 0.5037(2) 0.7675(2) 0.0134(7) Uani 1 1 d . . . . .
C16 C -0.2055(3) 0.4575(2) 0.6665(2) 0.0187(7) Uani 1 1 d . . . . .
H16 H -0.2252 0.3850 0.6530 0.028 Uiso 1 1 calc R U . . .
H17 H -0.1081 0.4873 0.6674 0.028 Uiso 1 1 calc R U . . .
H18 H -0.2595 0.4759 0.6240 0.028 Uiso 1 1 calc R U . . .
C17 C -0.0129(3) 0.5088(3) 0.8448(2) 0.0245(8) Uani 1 1 d . . . . .
H19 H 0.0282 0.5135 0.7944 0.037 Uiso 1 1 calc R U . . .
H20 H -0.0132 0.4454 0.8571 0.037 Uiso 1 1 calc R U . . .
H21 H 0.0403 0.5636 0.8924 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1899(4) 0.5508(3) 0.9877(2) 0.0253(8) Uani 1 1 d . . . . .
H22 H -0.2066 0.4869 1.0019 0.038 Uiso 1 1 calc R U . . .
H23 H -0.2405 0.5913 1.0197 0.038 Uiso 1 1 calc R U . . .
H24 H -0.0920 0.5856 1.0016 0.038 Uiso 1 1 calc R U . . .
C19 C -0.4891(3) 0.5403(2) 0.8987(2) 0.0213(8) Uani 1 1 d . . . . .
H25 H -0.4572 0.5763 0.9579 0.032 Uiso 1 1 calc R U . . .
H26 H -0.5514 0.4748 0.8948 0.032 Uiso 1 1 calc R U . . .
H27 H -0.5371 0.5779 0.8706 0.032 Uiso 1 1 calc R U . . .
C20 C -0.5015(3) 0.4786(3) 0.7064(2) 0.0203(8) Uani 1 1 d . . . . .
H28 H -0.5716 0.4262 0.7193 0.031 Uiso 1 1 calc R U . . .
H29 H -0.4838 0.4554 0.6494 0.031 Uiso 1 1 calc R U . . .
H30 H -0.5334 0.5378 0.7105 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1279(3) 1.0289(2) 0.77934(19) 0.0109(6) Uani 1 1 d . . . . .
C22 C 0.0647(3) 0.9271(2) 0.74726(18) 0.0102(6) Uani 1 1 d . . . . .
H31 H 0.0910 0.8923 0.6987 0.012 Uiso 1 1 calc R U . . .
C23 C -0.0360(3) 0.8752(2) 0.78451(18) 0.0099(6) Uani 1 1 d . . . . .
C24 C -0.0734(3) 0.9268(2) 0.85629(19) 0.0115(6) Uani 1 1 d . . . . .
H32 H -0.1438 0.8933 0.8815 0.014 Uiso 1 1 calc R U . . .
C25 C -0.0073(3) 1.0273(2) 0.89081(19) 0.0125(6) Uani 1 1 d . . . . .
H33 H -0.0312 1.0616 0.9406 0.015 Uiso 1 1 calc R U . . .
C26 C 0.0929(3) 1.0779(2) 0.85336(19) 0.0112(6) Uani 1 1 d . . . . .
H34 H 0.1381 1.1463 0.8781 0.013 Uiso 1 1 calc R U . . .
C27 C 0.2481(3) 1.0129(2) 0.62784(19) 0.0108(6) Uani 1 1 d . . . . .
C28 C 0.1232(3) 0.9714(2) 0.57227(19) 0.0124(6) Uani 1 1 d . . . . .
H35 H 0.0438 0.9884 0.5874 0.015 Uiso 1 1 calc R U . . .
C29 C 0.1159(3) 0.9056(2) 0.4955(2) 0.0166(7) Uani 1 1 d . . . . .
H36 H 0.0310 0.8769 0.4588 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2319(3) 0.8813(2) 0.4720(2) 0.0192(7) Uani 1 1 d . . . . .
H37 H 0.2266 0.8364 0.4193 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3559(3) 0.9236(2) 0.5264(2) 0.0191(7) Uani 1 1 d . . . . .
H38 H 0.4358 0.9079 0.5106 0.023 Uiso 1 1 calc R U . . .
C32 C 0.3633(3) 0.9888(2) 0.6038(2) 0.0147(7) Uani 1 1 d . . . . .
H39 H 0.4482 1.0170 0.6406 0.018 Uiso 1 1 calc R U . . .
C33 C 0.1809(3) 1.1881(2) 0.69763(18) 0.0104(6) Uani 1 1 d . . . . .
C34 C 0.0662(3) 1.2114(2) 0.7251(2) 0.0168(7) Uani 1 1 d . . . . .
H40 H 0.0211 1.1781 0.7624 0.020 Uiso 1 1 calc R U . . .
C35 C 0.0169(3) 1.2828(2) 0.6987(2) 0.0193(7) Uani 1 1 d . . . . .
H41 H -0.0605 1.2986 0.7186 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0805(3) 1.3311(2) 0.6431(2) 0.0197(7) Uani 1 1 d . . . . .
H42 H 0.0472 1.3800 0.6251 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1919(3) 1.3074(2) 0.6146(2) 0.0180(7) Uani 1 1 d . . . . .
H43 H 0.2348 1.3391 0.5757 0.022 Uiso 1 1 calc R U . . .
C38 C 0.2426(3) 1.2370(2) 0.6423(2) 0.0141(7) Uani 1 1 d . . . . .
H44 H 0.3210 1.2223 0.6229 0.017 Uiso 1 1 calc R U . . .
C39 C 0.0127(3) 0.7007(2) 0.6884(2) 0.0133(7) Uani 1 1 d . . . . .
C40 C 0.0108(4) 0.6748(3) 0.6026(2) 0.0282(9) Uani 1 1 d . . . . .
H45 H -0.0621 0.6801 0.5656 0.034 Uiso 1 1 calc R U . . .
C41 C 0.1149(4) 0.6411(4) 0.5705(3) 0.0482(13) Uani 1 1 d . . . . .
H46 H 0.1128 0.6232 0.5115 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2222(4) 0.6334(3) 0.6238(3) 0.0403(11) Uani 1 1 d . . . . .
H47 H 0.2930 0.6097 0.6015 0.048 Uiso 1 1 calc R U . . .
C43 C 0.2252(4) 0.6605(3) 0.7097(2) 0.0281(9) Uani 1 1 d . . . . .
H48 H 0.2991 0.6565 0.7466 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1215(3) 0.6931(2) 0.7415(2) 0.0189(7) Uani 1 1 d . . . . .
H49 H 0.1238 0.7107 0.8005 0.023 Uiso 1 1 calc R U . . .
C45 C -0.2415(3) 0.7448(2) 0.64776(18) 0.0104(6) Uani 1 1 d . . . . .
C46 C -0.2349(3) 0.8285(2) 0.61839(19) 0.0149(7) Uani 1 1 d . . . . .
H50 H -0.1638 0.8879 0.6435 0.018 Uiso 1 1 calc R U . . .
C47 C -0.3319(3) 0.8257(3) 0.5524(2) 0.0188(7) Uani 1 1 d . . . . .
H51 H -0.3265 0.8833 0.5327 0.023 Uiso 1 1 calc R U . . .
C48 C -0.4367(3) 0.7392(3) 0.5150(2) 0.0189(7) Uani 1 1 d . . . . .
H52 H -0.5039 0.7378 0.4708 0.023 Uiso 1 1 calc R U . . .
C49 C -0.4418(3) 0.6551(3) 0.5432(2) 0.0172(7) Uani 1 1 d . . . . .
H53 H -0.5111 0.5951 0.5169 0.021 Uiso 1 1 calc R U . . .
C50 C -0.3457(3) 0.6583(2) 0.60971(19) 0.0155(7) Uani 1 1 d . . . . .
H54 H -0.3513 0.6006 0.6294 0.019 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(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
C5 Ru1 C4 38.16(12) . . ?
C5 Ru1 C1 37.50(12) . . ?
C4 Ru1 C1 62.75(12) . . ?
C5 Ru1 C3 62.91(12) . . ?
C4 Ru1 C3 36.91(11) . . ?
C1 Ru1 C3 62.64(12) . . ?
C5 Ru1 C2 62.57(12) . . ?
C4 Ru1 C2 62.02(11) . . ?
C1 Ru1 C2 37.37(12) . . ?
C3 Ru1 C2 37.28(11) . . ?
C5 Ru1 P1 108.89(9) . . ?
C4 Ru1 P1 145.17(9) . . ?
C1 Ru1 P1 98.00(9) . . ?
C3 Ru1 P1 158.00(9) . . ?
C2 Ru1 P1 120.82(9) . . ?
C5 Ru1 Cl2 98.21(9) . . ?
C4 Ru1 Cl2 89.77(9) . . ?
C1 Ru1 Cl2 134.01(9) . . ?
C3 Ru1 Cl2 116.52(8) . . ?
C2 Ru1 Cl2 151.53(8) . . ?
P1 Ru1 Cl2 84.14(3) . . ?
C5 Ru1 Cl1 153.27(9) . . ?
C4 Ru1 Cl1 124.48(9) . . ?
C1 Ru1 Cl1 123.61(9) . . ?
C3 Ru1 Cl1 92.35(9) . . ?
C2 Ru1 Cl1 91.84(9) . . ?
P1 Ru1 Cl1 90.29(3) . . ?
Cl2 Ru1 Cl1 102.23(3) . . ?
C12 Ru2 C13 37.90(12) . . ?
C12 Ru2 C14 62.84(12) . . ?
C13 Ru2 C14 37.38(12) . . ?
C12 Ru2 C15 62.47(12) . . ?
C13 Ru2 C15 62.64(12) . . ?
C14 Ru2 C15 37.68(12) . . ?
C12 Ru2 C11 37.22(11) . . ?
C13 Ru2 C11 62.63(12) . . ?
C14 Ru2 C11 62.61(12) . . ?
C15 Ru2 C11 37.23(11) . . ?
C12 Ru2 P2 117.60(9) . . ?
C13 Ru2 P2 154.71(9) . . ?
C14 Ru2 P2 154.31(9) . . ?
C15 Ru2 P2 117.51(9) . . ?
C11 Ru2 P2 101.39(9) . . ?
C12 Ru2 Cl4 152.96(9) . . ?
C13 Ru2 Cl4 121.62(9) . . ?
C14 Ru2 Cl4 90.70(9) . . ?
C15 Ru2 Cl4 93.52(9) . . ?
C11 Ru2 Cl4 126.92(9) . . ?
P2 Ru2 Cl4 83.52(3) . . ?
C12 Ru2 Cl3 91.61(9) . . ?
C13 Ru2 Cl3 88.09(9) . . ?
C14 Ru2 Cl3 119.09(9) . . ?
C15 Ru2 Cl3 150.27(9) . . ?
C11 Ru2 Cl3 125.71(9) . . ?
P2 Ru2 Cl3 86.46(3) . . ?
Cl4 Ru2 Cl3 107.26(3) . . ?
C27 P1 C21 104.51(14) . . ?
C27 P1 C33 100.45(14) . . ?
C21 P1 C33 103.79(14) . . ?
C27 P1 Ru1 116.47(10) . . ?
C21 P1 Ru1 112.63(10) . . ?
C33 P1 Ru1 117.23(10) . . ?
C39 P2 C23 102.26(14) . . ?
C39 P2 C45 104.02(14) . . ?
C23 P2 C45 102.87(14) . . ?
C39 P2 Ru2 114.05(11) . . ?
C23 P2 Ru2 116.58(10) . . ?
C45 P2 Ru2 115.31(10) . . ?
C5 C1 C2 107.4(3) . . ?
C5 C1 C6 126.4(3) . . ?
C2 C1 C6 125.7(3) . . ?
C5 C1 Ru1 69.65(18) . . ?
C2 C1 Ru1 71.69(18) . . ?
C6 C1 Ru1 129.9(2) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 C7 124.6(3) . . ?
C1 C2 C7 126.8(3) . . ?
C3 C2 Ru1 71.27(17) . . ?
C1 C2 Ru1 70.93(17) . . ?
C7 C2 Ru1 127.3(2) . . ?
C4 C3 C2 107.9(3) . . ?
C4 C3 C8 126.4(3) . . ?
C2 C3 C8 125.7(3) . . ?
C4 C3 Ru1 70.83(17) . . ?
C2 C3 Ru1 71.45(16) . . ?
C8 C3 Ru1 124.2(2) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C9 126.0(3) . . ?
C5 C4 C9 125.7(3) . . ?
C3 C4 Ru1 72.25(17) . . ?
C5 C4 Ru1 69.75(17) . . ?
C9 C4 Ru1 126.8(2) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C10 126.6(3) . . ?
C4 C5 C10 124.9(3) . . ?
C1 C5 Ru1 72.84(18) . . ?
C4 C5 Ru1 72.09(18) . . ?
C10 C5 Ru1 126.5(2) . . ?
C1 C6 H1 109.5 . . ?
C1 C6 H2 109.5 . . ?
H1 C6 H2 109.5 . . ?
C1 C6 H3 109.5 . . ?
H1 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C2 C7 H4 109.5 . . ?
C2 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C2 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C3 C8 H7 109.5 . . ?
C3 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C3 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C4 C9 H10 109.5 . . ?
C4 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
C4 C9 H12 109.5 . . ?
H10 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
C5 C10 H13 109.5 . . ?
C5 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C5 C10 H15 109.5 . . ?
H13 C10 H15 109.5 . . ?
H14 C10 H15 109.5 . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C16 125.9(3) . . ?
C15 C11 C16 125.9(3) . . ?
C12 C11 Ru2 69.97(17) . . ?
C15 C11 Ru2 71.03(17) . . ?
C16 C11 Ru2 130.3(2) . . ?
C11 C12 C13 108.5(3) . . ?
C11 C12 C17 127.0(3) . . ?
C13 C12 C17 124.3(3) . . ?
C11 C12 Ru2 72.81(17) . . ?
C13 C12 Ru2 71.51(17) . . ?
C17 C12 Ru2 125.6(2) . . ?
C14 C13 C12 107.7(3) . . ?
C14 C13 C18 126.2(3) . . ?
C12 C13 C18 126.1(3) . . ?
C14 C13 Ru2 71.50(18) . . ?
C12 C13 Ru2 70.60(18) . . ?
C18 C13 Ru2 125.8(2) . . ?
C13 C14 C15 107.9(3) . . ?
C13 C14 C19 128.0(3) . . ?
C15 C14 C19 124.1(3) . . ?
C13 C14 Ru2 71.12(18) . . ?
C15 C14 Ru2 71.57(17) . . ?
C19 C14 Ru2 124.4(2) . . ?
C11 C15 C14 108.0(3) . . ?
C11 C15 C20 128.6(3) . . ?
C14 C15 C20 122.8(3) . . ?
C11 C15 Ru2 71.74(17) . . ?
C14 C15 Ru2 70.75(17) . . ?
C20 C15 Ru2 130.2(2) . . ?
C11 C16 H16 109.5 . . ?
C11 C16 H17 109.5 . . ?
H16 C16 H17 109.5 . . ?
C11 C16 H18 109.5 . . ?
H16 C16 H18 109.5 . . ?
H17 C16 H18 109.5 . . ?
C12 C17 H19 109.5 . . ?
C12 C17 H20 109.5 . . ?
H19 C17 H20 109.5 . . ?
C12 C17 H21 109.5 . . ?
H19 C17 H21 109.5 . . ?
H20 C17 H21 109.5 . . ?
C13 C18 H22 109.5 . . ?
C13 C18 H23 109.5 . . ?
H22 C18 H23 109.5 . . ?
C13 C18 H24 109.5 . . ?
H22 C18 H24 109.5 . . ?
H23 C18 H24 109.5 . . ?
C14 C19 H25 109.5 . . ?
C14 C19 H26 109.5 . . ?
H25 C19 H26 109.5 . . ?
C14 C19 H27 109.5 . . ?
H25 C19 H27 109.5 . . ?
H26 C19 H27 109.5 . . ?
C15 C20 H28 109.5 . . ?
C15 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
C15 C20 H30 109.5 . . ?
H28 C20 H30 109.5 . . ?
H29 C20 H30 109.5 . . ?
C22 C21 C26 118.2(3) . . ?
C22 C21 P1 122.2(2) . . ?
C26 C21 P1 119.6(2) . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H31 119.1 . . ?
C21 C22 H31 119.1 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 P2 120.1(2) . . ?
C24 C23 P2 121.1(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H32 120.0 . . ?
C23 C24 H32 120.0 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H33 119.6 . . ?
C24 C25 H33 119.6 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H34 119.8 . . ?
C21 C26 H34 119.8 . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 P1 120.6(2) . . ?
C28 C27 P1 120.5(2) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H35 119.9 . . ?
C27 C28 H35 119.9 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H36 119.7 . . ?
C30 C29 H36 119.7 . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H37 120.3 . . ?
C31 C30 H37 120.3 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H38 119.9 . . ?
C30 C31 H38 119.9 . . ?
C27 C32 C31 120.7(3) . . ?
C27 C32 H39 119.6 . . ?
C31 C32 H39 119.6 . . ?
C38 C33 C34 118.0(3) . . ?
C38 C33 P1 117.1(2) . . ?
C34 C33 P1 124.9(2) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H40 119.6 . . ?
C33 C34 H40 119.6 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H41 119.9 . . ?
C34 C35 H41 119.9 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H42 120.3 . . ?
C35 C36 H42 120.3 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H43 119.8 . . ?
C38 C37 H43 119.8 . . ?
C33 C38 C37 121.2(3) . . ?
C33 C38 H44 119.4 . . ?
C37 C38 H44 119.4 . . ?
C40 C39 C44 118.9(3) . . ?
C40 C39 P2 123.7(3) . . ?
C44 C39 P2 117.5(2) . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H45 119.9 . . ?
C41 C40 H45 119.9 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H46 119.7 . . ?
C42 C41 H46 119.7 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H47 120.3 . . ?
C41 C42 H47 120.3 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H48 120.0 . . ?
C42 C43 H48 120.0 . . ?
C43 C44 C39 121.0(3) . . ?
C43 C44 H49 119.5 . . ?
C39 C44 H49 119.5 . . ?
C46 C45 C50 118.9(3) . . ?
C46 C45 P2 123.3(2) . . ?
C50 C45 P2 117.8(2) . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H50 119.8 . . ?
C47 C46 H50 119.8 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H51 119.8 . . ?
C46 C47 H51 119.8 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H52 120.4 . . ?
C47 C48 H52 120.4 . . ?
C48 C49 C50 120.3(3) . . ?
C48 C49 H53 119.9 . . ?
C50 C49 H53 119.9 . . ?
C45 C50 C49 120.8(3) . . ?
C45 C50 H54 119.6 . . ?
C49 C50 H54 119.6 . . ?
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 C5 2.196(3) . ?
Ru1 C4 2.227(3) . ?
Ru1 C1 2.238(3) . ?
Ru1 C3 2.245(3) . ?
Ru1 C2 2.248(3) . ?
Ru1 P1 2.3369(9) . ?
Ru1 Cl2 2.3543(9) . ?
Ru1 Cl1 2.4020(9) . ?
Ru2 C12 2.217(3) . ?
Ru2 C13 2.229(3) . ?
Ru2 C14 2.234(3) . ?
Ru2 C15 2.245(3) . ?
Ru2 C11 2.254(3) . ?
Ru2 P2 2.3382(9) . ?
Ru2 Cl4 2.3793(9) . ?
Ru2 Cl3 2.3814(9) . ?
P1 C27 1.829(3) . ?
P1 C21 1.830(3) . ?
P1 C33 1.835(3) . ?
P2 C39 1.827(3) . ?
P2 C23 1.831(3) . ?
P2 C45 1.843(3) . ?
C1 C5 1.426(5) . ?
C1 C2 1.437(5) . ?
C1 C6 1.484(5) . ?
C2 C3 1.436(4) . ?
C2 C7 1.491(4) . ?
C3 C4 1.416(4) . ?
C3 C8 1.494(4) . ?
C4 C5 1.446(5) . ?
C4 C9 1.502(4) . ?
C5 C10 1.508(4) . ?
C6 H1 0.9800 . ?
C6 H2 0.9800 . ?
C6 H3 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C9 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C10 H15 0.9800 . ?
C11 C12 1.427(4) . ?
C11 C15 1.436(4) . ?
C11 C16 1.505(4) . ?
C12 C13 1.444(5) . ?
C12 C17 1.501(5) . ?
C13 C14 1.430(5) . ?
C13 C18 1.492(4) . ?
C14 C15 1.446(4) . ?
C14 C19 1.491(4) . ?
C15 C20 1.490(4) . ?
C16 H16 0.9800 . ?
C16 H17 0.9800 . ?
C16 H18 0.9800 . ?
C17 H19 0.9800 . ?
C17 H20 0.9800 . ?
C17 H21 0.9800 . ?
C18 H22 0.9800 . ?
C18 H23 0.9800 . ?
C18 H24 0.9800 . ?
C19 H25 0.9800 . ?
C19 H26 0.9800 . ?
C19 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C20 H30 0.9800 . ?
C21 C22 1.398(4) . ?
C21 C26 1.399(4) . ?
C22 C23 1.395(4) . ?
C22 H31 0.9500 . ?
C23 C24 1.397(4) . ?
C24 C25 1.392(4) . ?
C24 H32 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H33 0.9500 . ?
C26 H34 0.9500 . ?
C27 C32 1.384(4) . ?
C27 C28 1.408(4) . ?
C28 C29 1.388(4) . ?
C28 H35 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H36 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H37 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H38 0.9500 . ?
C32 H39 0.9500 . ?
C33 C38 1.384(4) . ?
C33 C34 1.395(4) . ?
C34 C35 1.391(4) . ?
C34 H40 0.9500 . ?
C35 C36 1.391(5) . ?
C35 H41 0.9500 . ?
C36 C37 1.370(5) . ?
C36 H42 0.9500 . ?
C37 C38 1.396(4) . ?
C37 H43 0.9500 . ?
C38 H44 0.9500 . ?
C39 C40 1.384(5) . ?
C39 C44 1.397(4) . ?
C40 C41 1.386(5) . ?
C40 H45 0.9500 . ?
C41 C42 1.388(6) . ?
C41 H46 0.9500 . ?
C42 C43 1.384(5) . ?
C42 H47 0.9500 . ?
C43 C44 1.373(5) . ?
C43 H48 0.9500 . ?
C44 H49 0.9500 . ?
C45 C46 1.389(4) . ?
C45 C50 1.390(4) . ?
C46 C47 1.393(4) . ?
C46 H50 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H51 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H52 0.9500 . ?
C49 C50 1.392(4) . ?
C49 H53 0.9500 . ?
C50 H54 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C2 C3 -171.8(3) . . . . ?
Ru1 C1 C2 C3 61.8(2) . . . . ?
C5 C1 C2 C7 176.4(3) . . . . ?
C6 C1 C2 C7 3.7(5) . . . . ?
Ru1 C1 C2 C7 -122.8(3) . . . . ?
C5 C1 C2 Ru1 -60.8(2) . . . . ?
C6 C1 C2 Ru1 126.5(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C4 -175.3(3) . . . . ?
Ru1 C2 C3 C4 61.8(2) . . . . ?
C1 C2 C3 C8 179.2(3) . . . . ?
C7 C2 C3 C8 3.6(5) . . . . ?
Ru1 C2 C3 C8 -119.3(3) . . . . ?
C1 C2 C3 Ru1 -61.5(2) . . . . ?
C7 C2 C3 Ru1 122.9(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C8 C3 C4 C5 179.7(3) . . . . ?
Ru1 C3 C4 C5 60.8(2) . . . . ?
C2 C3 C4 C9 174.8(3) . . . . ?
C8 C3 C4 C9 -4.1(5) . . . . ?
Ru1 C3 C4 C9 -123.0(3) . . . . ?
C2 C3 C4 Ru1 -62.2(2) . . . . ?
C8 C3 C4 Ru1 118.9(3) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C6 C1 C5 C4 170.8(3) . . . . ?
Ru1 C1 C5 C4 -63.9(2) . . . . ?
C2 C1 C5 C10 -174.7(3) . . . . ?
C6 C1 C5 C10 -2.1(5) . . . . ?
Ru1 C1 C5 C10 123.1(3) . . . . ?
C2 C1 C5 Ru1 62.1(2) . . . . ?
C6 C1 C5 Ru1 -125.2(3) . . . . ?
C3 C4 C5 C1 2.0(4) . . . . ?
C9 C4 C5 C1 -174.2(3) . . . . ?
Ru1 C4 C5 C1 64.4(2) . . . . ?
C3 C4 C5 C10 175.1(3) . . . . ?
C9 C4 C5 C10 -1.1(5) . . . . ?
Ru1 C4 C5 C10 -122.5(3) . . . . ?
C3 C4 C5 Ru1 -62.4(2) . . . . ?
C9 C4 C5 Ru1 121.4(3) . . . . ?
C15 C11 C12 C13 1.7(4) . . . . ?
C16 C11 C12 C13 -171.2(3) . . . . ?
Ru2 C11 C12 C13 63.0(2) . . . . ?
C15 C11 C12 C17 176.7(3) . . . . ?
C16 C11 C12 C17 3.8(5) . . . . ?
Ru2 C11 C12 C17 -122.0(3) . . . . ?
C15 C11 C12 Ru2 -61.3(2) . . . . ?
C16 C11 C12 Ru2 125.8(3) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C17 C12 C13 C14 -176.7(3) . . . . ?
Ru2 C12 C13 C14 62.3(2) . . . . ?
C11 C12 C13 C18 175.4(3) . . . . ?
C17 C12 C13 C18 0.3(5) . . . . ?
Ru2 C12 C13 C18 -120.7(3) . . . . ?
C11 C12 C13 Ru2 -63.9(2) . . . . ?
C17 C12 C13 Ru2 121.0(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C18 C13 C14 C15 -176.2(3) . . . . ?
Ru2 C13 C14 C15 62.5(2) . . . . ?
C12 C13 C14 C19 179.0(3) . . . . ?
C18 C13 C14 C19 2.0(5) . . . . ?
Ru2 C13 C14 C19 -119.3(3) . . . . ?
C12 C13 C14 Ru2 -61.7(2) . . . . ?
C18 C13 C14 Ru2 121.3(3) . . . . ?
C12 C11 C15 C14 -1.2(4) . . . . ?
C16 C11 C15 C14 171.7(3) . . . . ?
Ru2 C11 C15 C14 -61.8(2) . . . . ?
C12 C11 C15 C20 -172.0(3) . . . . ?
C16 C11 C15 C20 0.9(5) . . . . ?
Ru2 C11 C15 C20 127.4(3) . . . . ?
C12 C11 C15 Ru2 60.6(2) . . . . ?
C16 C11 C15 Ru2 -126.5(3) . . . . ?
C13 C14 C15 C11 0.2(4) . . . . ?
C19 C14 C15 C11 -178.0(3) . . . . ?
Ru2 C14 C15 C11 62.4(2) . . . . ?
C13 C14 C15 C20 171.7(3) . . . . ?
C19 C14 C15 C20 -6.5(5) . . . . ?
Ru2 C14 C15 C20 -126.1(3) . . . . ?
C13 C14 C15 Ru2 -62.2(2) . . . . ?
C19 C14 C15 Ru2 119.5(3) . . . . ?
C27 P1 C21 C22 12.3(3) . . . . ?
C33 P1 C21 C22 117.2(3) . . . . ?
Ru1 P1 C21 C22 -115.0(2) . . . . ?
C27 P1 C21 C26 -170.0(2) . . . . ?
C33 P1 C21 C26 -65.1(3) . . . . ?
Ru1 P1 C21 C26 62.7(3) . . . . ?
C26 C21 C22 C23 3.3(4) . . . . ?
P1 C21 C22 C23 -179.0(2) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C21 C22 C23 P2 177.1(2) . . . . ?
C39 P2 C23 C22 31.1(3) . . . . ?
C45 P2 C23 C22 -76.6(3) . . . . ?
Ru2 P2 C23 C22 156.2(2) . . . . ?
C39 P2 C23 C24 -151.3(3) . . . . ?
C45 P2 C23 C24 101.0(3) . . . . ?
Ru2 P2 C23 C24 -26.2(3) . . . . ?
C22 C23 C24 C25 -2.1(4) . . . . ?
P2 C23 C24 C25 -179.7(2) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C22 C21 C26 C25 -3.5(4) . . . . ?
P1 C21 C26 C25 178.8(2) . . . . ?
C21 P1 C27 C32 -125.5(3) . . . . ?
C33 P1 C27 C32 127.2(3) . . . . ?
Ru1 P1 C27 C32 -0.5(3) . . . . ?
C21 P1 C27 C28 54.8(3) . . . . ?
C33 P1 C27 C28 -52.5(3) . . . . ?
Ru1 P1 C27 C28 179.8(2) . . . . ?
C32 C27 C28 C29 1.4(5) . . . . ?
P1 C27 C28 C29 -178.9(2) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C28 C27 C32 C31 -0.7(5) . . . . ?
P1 C27 C32 C31 179.6(3) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C27 P1 C33 C38 -58.5(3) . . . . ?
C21 P1 C33 C38 -166.4(2) . . . . ?
Ru1 P1 C33 C38 68.7(3) . . . . ?
C27 P1 C33 C34 122.1(3) . . . . ?
C21 P1 C33 C34 14.2(3) . . . . ?
Ru1 P1 C33 C34 -110.7(3) . . . . ?
C38 C33 C34 C35 -1.0(5) . . . . ?
P1 C33 C34 C35 178.4(2) . . . . ?
C33 C34 C35 C36 1.0(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
P1 C33 C38 C37 -179.6(2) . . . . ?
C36 C37 C38 C33 1.3(5) . . . . ?
C23 P2 C39 C40 -108.5(3) . . . . ?
C45 P2 C39 C40 -1.7(3) . . . . ?
Ru2 P2 C39 C40 124.7(3) . . . . ?
C23 P2 C39 C44 72.3(3) . . . . ?
C45 P2 C39 C44 179.1(3) . . . . ?
Ru2 P2 C39 C44 -54.4(3) . . . . ?
C44 C39 C40 C41 0.6(6) . . . . ?
P2 C39 C40 C41 -178.5(3) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C40 C41 C42 C43 -0.6(7) . . . . ?
C41 C42 C43 C44 1.1(7) . . . . ?
C42 C43 C44 C39 -0.8(6) . . . . ?
C40 C39 C44 C43 -0.1(5) . . . . ?
P2 C39 C44 C43 179.1(3) . . . . ?
C39 P2 C45 C46 -92.9(3) . . . . ?
C23 P2 C45 C46 13.4(3) . . . . ?
Ru2 P2 C45 C46 141.4(2) . . . . ?
C39 P2 C45 C50 88.8(3) . . . . ?
C23 P2 C45 C50 -164.9(2) . . . . ?
Ru2 P2 C45 C50 -36.9(3) . . . . ?
C50 C45 C46 C47 0.6(5) . . . . ?
P2 C45 C46 C47 -177.7(2) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C46 C47 C48 C49 -1.3(5) . . . . ?
C47 C48 C49 C50 2.0(5) . . . . ?
C46 C45 C50 C49 0.2(5) . . . . ?
P2 C45 C50 C49 178.5(2) . . . . ?
C48 C49 C50 C45 -1.5(5) . . . . ?
