#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029124.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_7029124
loop_
_publ_author_name
'Coetzee, Jacorien'
'Eastham, Graham R.'
'Slawin, Alexandra M. Z.'
'Cole-Hamilton, David J'
_publ_section_title
;
 Mixed anhydride complexes of rhodium(i) and ruthenium(ii) - their
 synthesis and ligand rearrangements.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3479
_journal_page_last               3491
_journal_paper_doi               10.1039/c3dt52552j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H52 Cl4 O6 P4 Ru2, C H Cl3'
_chemical_formula_sum            'C55 H53 Cl7 O6 P4 Ru2'
_chemical_formula_weight         1384.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.245(8)
_cell_angle_beta                 99.075(15)
_cell_angle_gamma                103.842(6)
_cell_formula_units_Z            1
_cell_length_a                   10.050(10)
_cell_length_b                   12.387(12)
_cell_length_c                   14.637(13)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.16
_cell_volume                     1626(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15883
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.455
_diffrn_reflns_theta_min         1.514
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             698.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.720
_refine_diff_density_min         -2.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1329
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3875
_reflns_number_gt                4807
_reflns_number_total             5925
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt52552j.txt
_cod_data_source_block           18
_cod_database_code               7029124
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.15803(7) 0.05063(6) 0.95632(6) 0.0280(4) Uani 1.0 2 d .
Cl1 Cl 0.4020(3) 0.1455(3) 1.03962(19) 0.0340(7) Uani 1.0 2 d .
Cl2 Cl 0.0897(3) 0.0636(2) 1.11449(18) 0.0302(6) Uani 1.0 2 d .
Cl3 Cl 0.5581(7) 0.1664(5) 0.4594(4) 0.0440(13) Uani 0.5000 2 d .
Cl4 Cl 0.4182(7) 0.3513(6) 0.4933(6) 0.0598(18) Uani 0.5000 2 d .
Cl5 Cl 0.5304(15) 0.2893(10) 0.3225(8) 0.116(5) Uani 0.5000 2 d .
P1 P 0.2070(3) -0.0118(3) 0.8119(2) 0.0299(7) Uani 1.0 2 d .
P2 P 0.1299(3) 0.2229(3) 0.9543(2) 0.0279(7) Uani 1.0 2 d .
O1 O 0.2251(7) -0.1485(7) 0.8077(5) 0.0338(16) Uani 1.0 2 d .
O2 O 0.1875(7) -0.1216(6) 0.9574(5) 0.0266(14) Uani 1.0 2 d .
O3 O -0.0327(7) 0.2149(6) 0.9072(6) 0.0349(17) Uani 1.0 2 d .
C1 C 0.2115(10) -0.1828(9) 0.8828(9) 0.035(3) Uani 1.0 2 d .
C2 C 0.2295(13) -0.3063(10) 0.8671(8) 0.038(3) Uani 1.0 2 d .
C3 C 0.2594(12) -0.3305(10) 0.9609(9) 0.040(3) Uani 1.0 2 d .
C4 C 0.3677(11) 0.0435(10) 0.7808(8) 0.035(3) Uani 1.0 2 d .
C5 C 0.4951(10) 0.0167(11) 0.8158(8) 0.038(3) Uani 1.0 2 d .
C6 C 0.6197(12) 0.0614(11) 0.7923(10) 0.049(3) Uani 1.0 2 d .
C7 C 0.6233(12) 0.1318(12) 0.7357(11) 0.056(4) Uani 1.0 2 d .
C8 C 0.5026(12) 0.1593(11) 0.6993(9) 0.044(3) Uani 1.0 2 d .
C9 C 0.3752(11) 0.1169(11) 0.7256(8) 0.039(3) Uani 1.0 2 d .
C10 C 0.0754(12) -0.0573(10) 0.6962(9) 0.039(3) Uani 1.0 2 d .
C11 C -0.0345(11) -0.0103(11) 0.6863(9) 0.040(3) Uani 1.0 2 d .
C12 C -0.1264(12) -0.0443(12) 0.5954(10) 0.051(3) Uani 1.0 2 d .
C13 C -0.1098(14) -0.1256(14) 0.5127(9) 0.058(4) Uani 1.0 2 d .
C14 C -0.0011(14) -0.1725(13) 0.5184(10) 0.055(4) Uani 1.0 2 d .
C15 C 0.0943(15) -0.1378(14) 0.6070(10) 0.061(4) Uani 1.0 2 d .
C16 C 0.1723(10) 0.3486(9) 1.0709(8) 0.032(3) Uani 1.0 2 d .
C17 C 0.2453(11) 0.3494(10) 1.1617(9) 0.040(3) Uani 1.0 2 d .
C18 C 0.2701(12) 0.4499(10) 1.2475(8) 0.039(3) Uani 1.0 2 d .
C19 C 0.2293(13) 0.5439(11) 1.2427(9) 0.048(3) Uani 1.0 2 d .
C20 C 0.1583(12) 0.5446(10) 1.1533(10) 0.047(3) Uani 1.0 2 d .
C21 C 0.1274(11) 0.4483(10) 1.0685(9) 0.038(3) Uani 1.0 2 d .
C22 C 0.2202(10) 0.2964(9) 0.8807(8) 0.034(3) Uani 1.0 2 d .
C23 C 0.3645(10) 0.3473(9) 0.9122(8) 0.031(3) Uani 1.0 2 d .
C24 C 0.4384(12) 0.4084(10) 0.8583(9) 0.042(3) Uani 1.0 2 d .
C25 C 0.3663(11) 0.4225(9) 0.7799(8) 0.037(3) Uani 1.0 2 d .
C26 C 0.2162(12) 0.3730(10) 0.7470(8) 0.043(3) Uani 1.0 2 d .
C27 C 0.1436(11) 0.3083(9) 0.7959(8) 0.034(3) Uani 1.0 2 d .
C28 C 0.462(3) 0.2389(17) 0.4026(16) 0.039(5) Uani 0.5000 2 d .
H2A H 0.1420 -0.3681 0.8213 0.0460 Uiso 1.0 2 calc R
H2B H 0.3080 -0.3135 0.8348 0.0460 Uiso 1.0 2 calc R
H3A H 0.1812 -0.3255 0.9927 0.0481 Uiso 1.0 2 calc R
H3B H 0.3475 -0.2712 1.0061 0.0481 Uiso 1.0 2 calc R
H3C H 0.2692 -0.4107 0.9453 0.0481 Uiso 1.0 2 calc R
H3 H -0.0650 0.1586 0.8517 0.0418 Uiso 1.0 2 calc R
H5 H 0.4928 -0.0317 0.8550 0.0461 Uiso 1.0 2 calc R
H6 H 0.7026 0.0435 0.8152 0.0584 Uiso 1.0 2 calc R
H7 H 0.7098 0.1627 0.7208 0.0671 Uiso 1.0 2 calc R
H8 H 0.5061 0.2053 0.6581 0.0533 Uiso 1.0 2 calc R
H9 H 0.2945 0.1389 0.7053 0.0467 Uiso 1.0 2 calc R
H11 H -0.0469 0.0462 0.7430 0.0479 Uiso 1.0 2 calc R
H12 H -0.2021 -0.0114 0.5895 0.0614 Uiso 1.0 2 calc R
H13 H -0.1755 -0.1494 0.4504 0.0701 Uiso 1.0 2 calc R
H14 H 0.0083 -0.2293 0.4608 0.0666 Uiso 1.0 2 calc R
H15 H 0.1738 -0.1665 0.6103 0.0735 Uiso 1.0 2 calc R
H17 H 0.2766 0.2838 1.1647 0.0478 Uiso 1.0 2 calc R
H18 H 0.3164 0.4515 1.3099 0.0470 Uiso 1.0 2 calc R
H19 H 0.2494 0.6117 1.3018 0.0575 Uiso 1.0 2 calc R
H20 H 0.1316 0.6126 1.1518 0.0562 Uiso 1.0 2 calc R
H21 H 0.0759 0.4475 1.0079 0.0454 Uiso 1.0 2 calc R
H23 H 0.4155 0.3418 0.9701 0.0374 Uiso 1.0 2 calc R
H24 H 0.5388 0.4393 0.8780 0.0504 Uiso 1.0 2 calc R
H25 H 0.4159 0.4659 0.7459 0.0442 Uiso 1.0 2 calc R
H26 H 0.1659 0.3842 0.6918 0.0513 Uiso 1.0 2 calc R
H27 H 0.0439 0.2724 0.7729 0.0408 Uiso 1.0 2 calc R
H28 H 0.3693 0.1769 0.3627 0.0473 Uiso 0.5000 2 calc R
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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl1 Ru1 Cl2 92.41(10) yes . .
Cl1 Ru1 Cl2 171.85(12) yes . 2_557
Cl1 Ru1 P1 91.85(11) yes . .
Cl1 Ru1 P2 91.44(10) yes . .
Cl1 Ru1 O2 88.34(17) yes . .
Cl2 Ru1 Cl2 82.16(10) yes . 2_557
Cl2 Ru1 P1 164.45(11) yes . .
Cl2 Ru1 P2 96.40(11) yes . .
Cl2 Ru1 O2 84.1(2) yes . .
Cl2 Ru1 P1 91.86(10) yes 2_557 .
Cl2 Ru1 P2 95.19(11) yes 2_557 .
Cl2 Ru1 O2 85.07(17) yes 2_557 .
P1 Ru1 P2 98.43(13) yes . .
P1 Ru1 O2 81.1(3) yes . .
P2 Ru1 O2 179.4(3) yes . .
Ru1 Cl2 Ru1 97.84(10) yes . 2_557
Ru1 P1 O1 100.6(3) yes . .
Ru1 P1 C4 127.2(4) yes . .
Ru1 P1 C10 121.9(5) yes . .
O1 P1 C4 97.7(5) yes . .
O1 P1 C10 100.4(5) yes . .
C4 P1 C10 102.4(6) yes . .
Ru1 P2 O3 114.6(3) yes . .
Ru1 P2 C16 119.4(5) yes . .
Ru1 P2 C22 119.5(4) yes . .
O3 P2 C16 100.3(5) yes . .
O3 P2 C22 99.0(5) yes . .
C16 P2 C22 100.4(5) yes . .
P1 O1 C1 119.9(7) yes . .
Ru1 O2 C1 115.7(8) yes . .
O1 C1 O2 122.7(11) yes . .
O1 C1 C2 113.5(10) yes . .
O2 C1 C2 123.8(12) yes . .
C1 C2 C3 113.9(9) yes . .
P1 C4 C5 120.8(10) yes . .
P1 C4 C9 120.6(9) yes . .
C5 C4 C9 118.5(11) yes . .
C4 C5 C6 120.3(13) yes . .
C5 C6 C7 119.9(13) yes . .
C6 C7 C8 121.9(13) yes . .
C7 C8 C9 118.6(14) yes . .
C4 C9 C8 120.7(12) yes . .
P1 C10 C11 123.4(9) yes . .
P1 C10 C15 118.6(10) yes . .
C11 C10 C15 117.6(11) yes . .
C10 C11 C12 120.5(11) yes . .
C11 C12 C13 120.5(14) yes . .
C12 C13 C14 121.1(12) yes . .
C13 C14 C15 119.8(13) yes . .
C10 C15 C14 120.3(15) yes . .
P2 C16 C17 122.7(9) yes . .
P2 C16 C21 117.5(9) yes . .
C17 C16 C21 119.8(10) yes . .
C16 C17 C18 118.0(12) yes . .
C17 C18 C19 121.0(12) yes . .
C18 C19 C20 121.6(10) yes . .
C19 C20 C21 120.1(13) yes . .
C16 C21 C20 119.6(12) yes . .
P2 C22 C23 118.7(9) yes . .
P2 C22 C27 121.5(8) yes . .
C23 C22 C27 119.7(11) yes . .
C22 C23 C24 120.3(11) yes . .
C23 C24 C25 120.1(10) yes . .
C24 C25 C26 120.7(12) yes . .
C25 C26 C27 119.8(12) yes . .
C22 C27 C26 119.3(9) yes . .
Cl3 C28 Cl4 111.0(13) yes . .
Cl3 C28 Cl5 115.9(17) yes . .
Cl4 C28 Cl5 112.3(13) yes . .
P2 O3 H3 109.476 no . .
C1 C2 H2A 108.769 no . .
C1 C2 H2B 108.762 no . .
C3 C2 H2A 108.766 no . .
C3 C2 H2B 108.769 no . .
H2A C2 H2B 107.650 no . .
C2 C3 H3A 109.474 no . .
C2 C3 H3B 109.469 no . .
C2 C3 H3C 109.475 no . .
H3A C3 H3B 109.471 no . .
H3A C3 H3C 109.468 no . .
H3B C3 H3C 109.470 no . .
C4 C5 H5 119.834 no . .
C6 C5 H5 119.837 no . .
C5 C6 H6 120.038 no . .
C7 C6 H6 120.047 no . .
C6 C7 H7 119.068 no . .
C8 C7 H7 119.061 no . .
C7 C8 H8 120.691 no . .
C9 C8 H8 120.696 no . .
C4 C9 H9 119.669 no . .
C8 C9 H9 119.670 no . .
C10 C11 H11 119.754 no . .
C12 C11 H11 119.767 no . .
C11 C12 H12 119.754 no . .
C13 C12 H12 119.764 no . .
C12 C13 H13 119.429 no . .
C14 C13 H13 119.425 no . .
C13 C14 H14 120.127 no . .
C15 C14 H14 120.114 no . .
C10 C15 H15 119.844 no . .
C14 C15 H15 119.837 no . .
C16 C17 H17 121.009 no . .
C18 C17 H17 121.013 no . .
C17 C18 H18 119.518 no . .
C19 C18 H18 119.520 no . .
C18 C19 H19 119.212 no . .
C20 C19 H19 119.223 no . .
C19 C20 H20 119.954 no . .
C21 C20 H20 119.955 no . .
C16 C21 H21 120.208 no . .
C20 C21 H21 120.216 no . .
C22 C23 H23 119.833 no . .
C24 C23 H23 119.825 no . .
C23 C24 H24 119.950 no . .
C25 C24 H24 119.957 no . .
C24 C25 H25 119.653 no . .
C26 C25 H25 119.647 no . .
C25 C26 H26 120.125 no . .
C27 C26 H26 120.117 no . .
C22 C27 H27 120.337 no . .
C26 C27 H27 120.344 no . .
Cl3 C28 H28 105.593 no . .
Cl4 C28 H28 105.582 no . .
Cl5 C28 H28 105.594 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 Cl1 2.379(3) yes .
Ru1 Cl2 2.486(4) yes .
Ru1 Cl2 2.421(3) yes 2_557
Ru1 P1 2.189(4) yes .
Ru1 P2 2.227(4) yes .
Ru1 O2 2.227(8) yes .
Cl3 C28 1.75(3) yes .
Cl4 C28 1.79(3) yes .
Cl5 C28 1.66(3) yes .
P1 O1 1.729(9) yes .
P1 C4 1.785(12) yes .
P1 C10 1.809(12) yes .
P2 O3 1.637(8) yes .
P2 C16 1.818(10) yes .
P2 C22 1.827(13) yes .
O1 C1 1.311(16) yes .
O2 C1 1.215(14) yes .
C1 C2 1.533(17) yes .
C2 C3 1.495(19) yes .
C4 C5 1.454(17) yes .
C4 C9 1.39(2) yes .
C5 C6 1.385(17) yes .
C6 C7 1.38(3) yes .
C7 C8 1.41(2) yes .
C8 C9 1.423(17) yes .
C10 C11 1.376(18) yes .
C10 C15 1.445(18) yes .
C11 C12 1.370(17) yes .
C12 C13 1.374(19) yes .
C13 C14 1.36(3) yes .
C14 C15 1.359(18) yes .
C16 C17 1.410(17) yes .
C16 C21 1.422(18) yes .
C17 C18 1.401(15) yes .
C18 C19 1.34(2) yes .
C19 C20 1.392(19) yes .
C20 C21 1.354(15) yes .
C22 C23 1.372(13) yes .
C22 C27 1.422(17) yes .
C23 C24 1.427(18) yes .
C24 C25 1.340(18) yes .
C25 C26 1.423(15) yes .
C26 C27 1.390(18) yes .
O3 H3 0.840 no .
C2 H2A 0.990 no .
C2 H2B 0.990 no .
C3 H3A 0.980 no .
C3 H3B 0.980 no .
C3 H3C 0.980 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 1.000 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cl1 C4 3.529(12) no .
Cl1 C5 3.544(12) no .
Cl1 C17 3.468(13) no .
Cl2 O3 3.262(9) no 2_557
Cl2 C10 3.459(14) no 2_557
Cl2 C11 3.284(14) no 2_557
Cl2 C17 3.307(12) no .
P1 C22 3.593(12) no .
O1 C5 2.942(13) no .
O1 C15 3.079(17) no .
O2 O3 3.039(12) no 2_557
O2 C3 2.862(16) no .
O3 C3 3.491(15) no 2_557
O3 C11 3.542(14) no .
O3 C21 2.971(11) no .
O3 C27 2.871(15) no .
C4 C7 2.806(18) no .
C4 C15 3.213(14) no .
C5 C8 2.81(2) no .
C6 C9 2.817(19) no .
C8 C24 3.505(17) no .
C9 C10 3.133(15) no .
C9 C15 3.420(16) no .
C9 C22 3.484(17) no .
C9 C23 3.312(15) no .
C9 C24 3.368(16) no .
C10 C13 2.764(17) no .
C11 C14 2.771(18) no .
C12 C15 2.74(3) no .
C16 C19 2.754(14) no .
C16 C23 3.246(17) no .
C17 C20 2.79(2) no .
C18 C21 2.773(18) no .
C21 C22 3.222(17) no .
C22 C25 2.793(18) no .
C23 C26 2.782(17) no .
C24 C27 2.798(15) no .
Cl1 C2 3.567(12) no 2_657
Cl1 C5 3.543(15) no 2_657
Cl4 Cl4 3.587(10) no 2_666
O3 C6 3.408(12) no 1_455
C2 Cl1 3.567(12) no 2_657
C5 Cl1 3.543(15) no 2_657
C6 O3 3.408(12) no 1_655
C13 C13 3.52(3) no 2_556
Ru1 H3 3.2848 no .
Ru1 H11 3.4361 no .
Ru1 H17 3.2797 no .
Cl1 H5 3.3124 no .
Cl1 H17 2.7701 no .
Cl1 H23 2.8989 no .
Cl2 H3 2.9060 no 2_557
Cl2 H11 2.8579 no 2_557
Cl2 H17 2.7140 no .
P1 H5 2.9286 no .
P1 H9 2.8581 no .
P1 H11 2.9260 no .
P1 H15 2.8873 no .
P2 H11 3.1116 no .
P2 H17 2.9687 no .
P2 H21 2.8527 no .
P2 H23 2.8312 no .
P2 H27 2.9529 no .
O1 H2A 2.7283 no .
O1 H2B 2.5001 no .
O1 H5 2.5955 no .
O1 H15 2.7802 no .
O2 H2A 2.9558 no .
O2 H2B 3.1187 no .
O2 H3A 2.7212 no .
O2 H3B 2.9020 no .
O2 H3 3.3394 no 2_557
O3 H3A 2.5809 no 2_557
O3 H11 2.6025 no .
O3 H21 2.6440 no .
O3 H27 2.4610 no .
C1 H3A 2.7363 no .
C1 H3B 2.7390 no .
C1 H3C 3.3734 no .
C1 H5 3.1572 no .
C3 H21 3.4974 no 2_557
C4 H6 3.3242 no .
C4 H8 3.2991 no .
C4 H15 2.9606 no .
C5 H7 3.2430 no .
C5 H9 3.3073 no .
C6 H8 3.2858 no .
C7 H5 3.2464 no .
C7 H9 3.2908 no .
C8 H6 3.2865 no .
C8 H24 3.5238 no .
C9 H5 3.2993 no .
C9 H7 3.2899 no .
C9 H15 3.3289 no .
C10 H9 2.8139 no .
C10 H12 3.2383 no .
C10 H14 3.2944 no .
C11 H3 2.7749 no .
C11 H9 3.3007 no .
C11 H13 3.2341 no .
C11 H15 3.2701 no .
C11 H27 3.1738 no .
C12 H14 3.2355 no .
C13 H11 3.2370 no .
C13 H15 3.2068 no .
C14 H12 3.2308 no .
C15 H9 3.2503 no .
C15 H11 3.2805 no .
C15 H13 3.2052 no .
C16 H3A 3.4459 no 2_557
C16 H3 3.4187 no .
C16 H18 3.2698 no .
C16 H20 3.2619 no .
C16 H23 3.0521 no .
C17 H19 3.2401 no .
C17 H21 3.3073 no .
C17 H23 3.4974 no .
C18 H20 3.2342 no .
C19 H17 3.2425 no .
C19 H21 3.2401 no .
C20 H2A 3.4250 no 2_557
C20 H18 3.2389 no .
C21 H2A 3.4655 no 2_557
C21 H3A 2.9571 no 2_557
C21 H17 3.3139 no .
C21 H19 3.2286 no .
C22 H3 2.8513 no .
C22 H9 3.0201 no .
C22 H11 3.3581 no .
C22 H21 3.0062 no .
C22 H24 3.2800 no .
C22 H26 3.2890 no .
C23 H9 3.1449 no .
C23 H25 3.2589 no .
C23 H27 3.2732 no .
C24 H8 3.4953 no .
C24 H9 3.1999 no .
C24 H26 3.2514 no .
C25 H8 3.4623 no .
C25 H9 3.1916 no .
C25 H23 3.2466 no .
C25 H27 3.2957 no .
C26 H9 3.0878 no .
C26 H24 3.2625 no .
C27 H3 2.8516 no .
C27 H9 2.9790 no .
C27 H11 3.1293 no .
C27 H21 3.3075 no .
C27 H23 3.2771 no .
C27 H25 3.2868 no .
H2A H3A 2.3431 no .
H2A H3B 2.8360 no .
H2A H3C 2.3241 no .
H2B H3A 2.8361 no .
H2B H3B 2.3410 no .
H2B H3C 2.3262 no .
H2B H5 3.4351 no .
H3A H3 3.1415 no 2_557
H3A H21 2.6599 no 2_557
H3C H21 3.5919 no 2_557
H3 H11 1.8254 no .
H3 H12 3.5986 no .
H3 H21 3.3861 no .
H3 H27 2.2790 no .
H5 H6 2.3332 no .
H6 H7 2.3135 no .
H7 H8 2.3536 no .
H8 H9 2.3788 no .
H8 H24 3.4991 no .
H8 H25 3.4737 no .
H9 H11 3.5361 no .
H9 H15 3.4205 no .
H9 H27 3.4368 no .
H11 H12 2.3126 no .
H11 H27 2.5998 no .
H12 H13 2.3126 no .
H13 H14 2.3012 no .
H14 H15 2.3090 no .
H17 H18 2.3583 no .
H17 H23 3.5548 no .
H18 H19 2.2730 no .
H19 H20 2.3300 no .
H20 H21 2.3063 no .
H21 H27 3.3588 no .
H23 H24 2.3745 no .
H24 H25 2.2842 no .
H25 H26 2.3702 no .
H26 H27 2.3467 no .
Cl1 H2B 3.0353 no 2_657
Cl1 H3B 2.9193 no 2_657
Cl1 H5 2.6536 no 2_657
Cl2 H6 2.9457 no 2_657
Cl3 H8 2.9470 no .
Cl3 H12 3.4705 no 2_556
Cl3 H15 3.0280 no 2_656
Cl3 H19 3.5811 no 2_667
Cl4 H8 3.5627 no .
Cl4 H13 3.4475 no 2_556
Cl4 H18 3.4085 no 1_554
Cl4 H18 3.3815 no 2_667
Cl4 H25 3.5275 no .
Cl5 H2B 3.0670 no 2_656
Cl5 H5 3.3541 no 2_656
Cl5 H17 3.1311 no 1_554
Cl5 H18 3.2969 no 1_554
Cl5 H25 3.4317 no 2_666
O2 H5 3.5358 no 2_657
O2 H6 3.0908 no 2_657
O3 H6 2.7885 no 1_455
O3 H7 3.2297 no 1_455
O3 H20 2.8634 no 2_567
C3 H20 3.4477 no 1_545
C3 H21 3.2548 no 1_545
C3 H23 3.3132 no 2_657
C5 H3B 3.2258 no 2_657
C6 H3B 3.1708 no 2_657
C6 H3 2.9827 no 1_655
C6 H11 3.5726 no 1_655
C6 H28 3.1486 no 2_656
C7 H3B 3.5599 no 2_657
C7 H3 3.2060 no 1_655
C7 H12 3.3318 no 1_655
C7 H19 3.3768 no 2_667
C7 H20 3.2444 no 2_667
C8 H19 3.3043 no 2_667
C9 H13 3.1999 no 2_556
C11 H6 3.5503 no 1_455
C11 H28 3.3292 no 2_556
C12 H7 3.5607 no 1_455
C12 H28 2.8671 no 2_556
C13 H9 3.3628 no 2_556
C13 H26 3.4842 no 2_556
C13 H28 3.4592 no 2_556
C14 H12 3.5911 no 2_556
C14 H26 3.2174 no 2_556
C16 H24 3.2139 no 2_667
C17 H24 3.2460 no 2_667
C17 H25 3.3978 no 2_667
C18 H24 3.2219 no 2_667
C18 H25 3.0537 no 2_667
C19 H7 3.3888 no 2_667
C19 H8 3.2920 no 2_667
C19 H24 3.1458 no 2_667
C19 H25 3.5763 no 2_667
C20 H3A 3.2450 no 1_565
C20 H3C 3.5567 no 1_565
C20 H7 3.3236 no 2_667
C20 H21 3.1023 no 2_567
C20 H24 3.1181 no 2_667
C20 H27 3.4355 no 2_567
C21 H3A 3.2836 no 1_565
C21 H3C 3.1507 no 1_565
C21 H20 3.5537 no 2_567
C21 H21 2.9218 no 2_567
C21 H24 3.1721 no 2_667
C22 H3C 3.3393 no 1_565
C23 H3B 3.4082 no 2_657
C23 H3C 3.2786 no 1_565
C23 H24 3.1800 no 2_667
C24 H3C 3.2015 no 1_565
C24 H23 3.1364 no 2_667
C25 H2B 3.3329 no 1_565
C25 H3C 3.1086 no 1_565
C26 H2A 3.3528 no 1_565
C26 H2B 3.5175 no 1_565
C26 H3C 3.1384 no 1_565
C26 H13 3.2034 no 2_556
C26 H14 3.1669 no 2_556
C27 H3C 3.2793 no 1_565
C27 H14 3.5460 no 2_556
C27 H20 3.2694 no 2_567
C28 H12 3.3976 no 2_556
H2A C26 3.3528 no 1_545
H2A H26 3.1496 no 1_545
H2B Cl1 3.0353 no 2_657
H2B Cl5 3.0670 no 2_656
H2B C25 3.3329 no 1_545
H2B C26 3.5175 no 1_545
H2B H25 3.1584 no 1_545
H2B H26 3.4697 no 1_545
H3A C20 3.2450 no 1_545
H3A C21 3.2836 no 1_545
H3A H6 3.5123 no 2_657
H3A H20 2.7489 no 1_545
H3A H21 2.8489 no 1_545
H3B Cl1 2.9193 no 2_657
H3B C5 3.2258 no 2_657
H3B C6 3.1708 no 2_657
H3B C7 3.5599 no 2_657
H3B C23 3.4082 no 2_657
H3B H5 3.4788 no 2_657
H3B H6 3.3956 no 2_657
H3B H23 2.7355 no 2_657
H3B H24 3.3544 no 2_657
H3C C20 3.5567 no 1_545
H3C C21 3.1507 no 1_545
H3C C22 3.3393 no 1_545
H3C C23 3.2786 no 1_545
H3C C24 3.2015 no 1_545
H3C C25 3.1086 no 1_545
H3C C26 3.1384 no 1_545
H3C C27 3.2793 no 1_545
H3C H20 3.4779 no 1_545
H3C H21 2.7631 no 1_545
H3C H23 3.0175 no 2_657
H3C H24 3.1398 no 2_657
H3C H25 3.5597 no 1_545
H3C H26 3.5948 no 1_545
H3 C6 2.9827 no 1_455
H3 C7 3.2060 no 1_455
H3 H6 2.3040 no 1_455
H3 H7 2.7473 no 1_455
H3 H20 3.0772 no 2_567
H5 Cl1 2.6536 no 2_657
H5 Cl5 3.3541 no 2_656
H5 O2 3.5358 no 2_657
H5 H3B 3.4788 no 2_657
H6 Cl2 2.9457 no 2_657
H6 O2 3.0908 no 2_657
H6 O3 2.7885 no 1_655
H6 C11 3.5503 no 1_655
H6 H3A 3.5123 no 2_657
H6 H3B 3.3956 no 2_657
H6 H3 2.3040 no 1_655
H6 H11 2.8769 no 1_655
H6 H12 3.4920 no 1_655
H6 H28 2.9608 no 2_656
H7 O3 3.2297 no 1_655
H7 C12 3.5607 no 1_655
H7 C19 3.3888 no 2_667
H7 C20 3.3236 no 2_667
H7 H3 2.7473 no 1_655
H7 H11 3.1466 no 1_655
H7 H12 2.8254 no 1_655
H7 H19 2.8568 no 2_667
H7 H20 2.7301 no 2_667
H7 H27 3.1716 no 1_655
H8 Cl3 2.9470 no .
H8 Cl4 3.5627 no .
H8 C19 3.2920 no 2_667
H8 H13 3.2538 no 2_556
H8 H19 2.7512 no 2_667
H9 C13 3.3628 no 2_556
H9 H13 2.4580 no 2_556
H11 C6 3.5726 no 1_455
H11 H6 2.8769 no 1_455
H11 H7 3.1466 no 1_455
H11 H28 3.4622 no 2_556
H12 Cl3 3.4705 no 2_556
H12 C7 3.3318 no 1_455
H12 C14 3.5911 no 2_556
H12 C28 3.3976 no 2_556
H12 H6 3.4920 no 1_455
H12 H7 2.8254 no 1_455
H12 H14 3.5030 no 2_556
H12 H28 2.6718 no 2_556
H13 Cl4 3.4475 no 2_556
H13 C9 3.1999 no 2_556
H13 C26 3.2034 no 2_556
H13 H8 3.2538 no 2_556
H13 H9 2.4580 no 2_556
H13 H26 3.0346 no 2_556
H14 C26 3.1669 no 2_556
H14 C27 3.5460 no 2_556
H14 H12 3.5030 no 2_556
H14 H26 2.4915 no 2_556
H14 H27 3.2271 no 2_556
H15 Cl3 3.0280 no 2_656
H17 Cl5 3.1311 no 1_556
H17 H25 3.5325 no 2_667
H18 Cl4 3.4085 no 1_556
H18 Cl4 3.3815 no 2_667
H18 Cl5 3.2969 no 1_556
H18 H25 2.9752 no 2_667
H19 Cl3 3.5811 no 2_667
H19 C7 3.3768 no 2_667
H19 C8 3.3043 no 2_667
H19 H7 2.8568 no 2_667
H19 H8 2.7512 no 2_667
H20 O3 2.8634 no 2_567
H20 C3 3.4477 no 1_565
H20 C7 3.2444 no 2_667
H20 C21 3.5537 no 2_567
H20 C27 3.2694 no 2_567
H20 H3A 2.7489 no 1_565
H20 H3C 3.4779 no 1_565
H20 H3 3.0772 no 2_567
H20 H7 2.7301 no 2_667
H20 H21 2.6446 no 2_567
H20 H24 3.5889 no 2_667
H20 H27 2.6803 no 2_567
H21 C3 3.2548 no 1_565
H21 C20 3.1023 no 2_567
H21 C21 2.9218 no 2_567
H21 H3A 2.8489 no 1_565
H21 H3C 2.7631 no 1_565
H21 H20 2.6446 no 2_567
H21 H21 2.2592 no 2_567
H23 C3 3.3132 no 2_657
H23 C24 3.1364 no 2_667
H23 H3B 2.7355 no 2_657
H23 H3C 3.0175 no 2_657
H23 H24 2.7960 no 2_667
H24 C16 3.2139 no 2_667
H24 C17 3.2460 no 2_667
H24 C18 3.2219 no 2_667
H24 C19 3.1458 no 2_667
H24 C20 3.1181 no 2_667
H24 C21 3.1721 no 2_667
H24 C23 3.1800 no 2_667
H24 H3B 3.3544 no 2_657
H24 H3C 3.1398 no 2_657
H24 H20 3.5889 no 2_667
H24 H23 2.7960 no 2_667
H25 Cl4 3.5275 no .
H25 Cl5 3.4317 no 2_666
H25 C17 3.3978 no 2_667
H25 C18 3.0537 no 2_667
H25 C19 3.5763 no 2_667
H25 H2B 3.1584 no 1_565
H25 H3C 3.5597 no 1_565
H25 H17 3.5325 no 2_667
H25 H18 2.9752 no 2_667
H26 C13 3.4842 no 2_556
H26 C14 3.2174 no 2_556
H26 H2A 3.1496 no 1_565
H26 H2B 3.4697 no 1_565
H26 H3C 3.5948 no 1_565
H26 H13 3.0346 no 2_556
H26 H14 2.4915 no 2_556
H27 C20 3.4355 no 2_567
H27 H7 3.1716 no 1_455
H27 H14 3.2271 no 2_556
H27 H20 2.6803 no 2_567
H28 C6 3.1486 no 2_656
H28 C11 3.3292 no 2_556
H28 C12 2.8671 no 2_556
H28 C13 3.4592 no 2_556
H28 H6 2.9608 no 2_656
H28 H11 3.4622 no 2_556
H28 H12 2.6718 no 2_556
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ru1 Cl2 Ru1 -173.90(11) no . . 2_557
Cl1 Ru1 P1 O1 89.92(12) no . . .
Cl1 Ru1 P1 C4 -18.3(3) no . . .
Cl1 Ru1 P1 C10 -160.68(18) no . . .
Cl1 Ru1 P2 O3 -176.72(16) no . . .
Cl1 Ru1 P2 C16 -57.74(15) no . . .
Cl1 Ru1 P2 C22 66.04(15) no . . .
Cl1 Ru1 O2 C1 -94.9(4) no . . .
Cl2 Ru1 Cl2 Ru1 -0.00(10) no . 2_557 2_557
Cl2 Ru1 Cl2 Ru1 0.00(10) no 2_557 . 2_557
Cl2 Ru1 P2 O3 -84.13(17) no . . .
Cl2 Ru1 P2 C16 34.85(15) no . . .
Cl2 Ru1 P2 C22 158.63(12) no . . .
P2 Ru1 Cl2 Ru1 94.38(11) no . . 2_557
Cl2 Ru1 O2 C1 172.5(4) no . . .
O2 Ru1 Cl2 Ru1 -85.81(17) no . . 2_557
Cl2 Ru1 P1 O1 -82.82(12) no 2_557 . .
Cl2 Ru1 P1 C4 169.0(2) no 2_557 . .
Cl2 Ru1 P1 C10 26.58(18) no 2_557 . .
P1 Ru1 Cl2 Ru1 165.58(12) no . 2_557 2_557
Cl2 Ru1 P2 O3 -1.46(17) no 2_557 . .
Cl2 Ru1 P2 C16 117.52(14) no 2_557 . .
Cl2 Ru1 P2 C22 -118.70(14) no 2_557 . .
P2 Ru1 Cl2 Ru1 -95.77(11) no . 2_557 2_557
Cl2 Ru1 O2 C1 89.9(4) no 2_557 . .
O2 Ru1 Cl2 Ru1 84.7(2) no . 2_557 2_557
P1 Ru1 P2 O3 91.20(17) no . . .
P1 Ru1 P2 C16 -149.82(14) no . . .
P1 Ru1 P2 C22 -26.04(14) no . . .
P2 Ru1 P1 O1 -178.35(10) no . . .
P2 Ru1 P1 C4 73.5(3) no . . .
P2 Ru1 P1 C10 -68.95(17) no . . .
P1 Ru1 O2 C1 -2.8(4) no . . .
O2 Ru1 P1 O1 1.89(17) no . . .
O2 Ru1 P1 C4 -106.3(3) no . . .
O2 Ru1 P1 C10 111.3(3) no . . .
Ru1 P1 O1 C1 -1.6(5) no . . .
Ru1 P1 C4 C5 73.5(8) no . . .
Ru1 P1 C4 C9 -104.0(7) no . . .
Ru1 P1 C10 C11 30.1(12) no . . .
Ru1 P1 C10 C15 -156.6(6) no . . .
O1 P1 C4 C5 -36.0(7) no . . .
O1 P1 C4 C9 146.5(7) no . . .
C4 P1 O1 C1 128.7(6) no . . .
O1 P1 C10 C11 139.6(9) no . . .
O1 P1 C10 C15 -47.1(9) no . . .
C10 P1 O1 C1 -127.1(6) no . . .
C4 P1 C10 C11 -120.1(10) no . . .
C4 P1 C10 C15 53.2(10) no . . .
C10 P1 C4 C5 -138.5(7) no . . .
C10 P1 C4 C9 44.0(8) no . . .
Ru1 P2 C16 C17 11.2(10) no . . .
Ru1 P2 C16 C21 -167.9(5) no . . .
Ru1 P2 C22 C23 -70.7(8) no . . .
Ru1 P2 C22 C27 113.3(7) no . . .
O3 P2 C16 C17 137.3(8) no . . .
O3 P2 C16 C21 -41.9(8) no . . .
O3 P2 C22 C23 164.2(7) no . . .
O3 P2 C22 C27 -11.8(8) no . . .
C16 P2 C22 C23 61.9(9) no . . .
C16 P2 C22 C27 -114.1(8) no . . .
C22 P2 C16 C17 -121.4(8) no . . .
C22 P2 C16 C21 59.4(8) no . . .
P1 O1 C1 O2 -0.6(12) no . . .
P1 O1 C1 C2 179.6(5) no . . .
Ru1 O2 C1 O1 2.6(11) no . . .
Ru1 O2 C1 C2 -177.6(5) no . . .
O1 C1 C2 C3 161.9(8) no . . .
O2 C1 C2 C3 -17.9(14) no . . .
P1 C4 C5 C6 -179.1(6) no . . .
P1 C4 C9 C8 -178.9(6) no . . .
C5 C4 C9 C8 3.5(14) no . . .
C9 C4 C5 C6 -1.6(14) no . . .
C4 C5 C6 C7 0.2(15) no . . .
C5 C6 C7 C8 -0.8(17) no . . .
C6 C7 C8 C9 2.7(17) no . . .
C7 C8 C9 C4 -4.1(15) no . . .
P1 C10 C11 C12 176.7(8) no . . .
P1 C10 C15 C14 -179.0(10) no . . .
C11 C10 C15 C14 -5(2) no . . .
C15 C10 C11 C12 3.3(18) no . . .
C10 C11 C12 C13 -0(2) no . . .
C11 C12 C13 C14 -1(3) no . . .
C12 C13 C14 C15 -1(3) no . . .
C13 C14 C15 C10 4(3) no . . .
P2 C16 C17 C18 -178.8(7) no . . .
P2 C16 C21 C20 -179.1(7) no . . .
C17 C16 C21 C20 1.7(16) no . . .
C21 C16 C17 C18 0.4(16) no . . .
C16 C17 C18 C19 -1.9(16) no . . .
C17 C18 C19 C20 1.4(19) no . . .
C18 C19 C20 C21 0.7(19) no . . .
C19 C20 C21 C16 -2.3(18) no . . .
P2 C22 C23 C24 -178.2(6) no . . .
P2 C22 C27 C26 175.0(7) no . . .
C23 C22 C27 C26 -1.0(15) no . . .
C27 C22 C23 C24 -2.1(15) no . . .
C22 C23 C24 C25 3.8(16) no . . .
C23 C24 C25 C26 -2.3(16) no . . .
C24 C25 C26 C27 -0.7(16) no . . .
C25 C26 C27 C22 2.4(16) no . . .
