#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180051 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034506.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_7034506
loop_
_publ_author_name
'Kosaka, Wataru'
'Itoh, Masahisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 The effect of chlorine and fluorine substitutions on tuning the
 ionization potential of benzoate-bridged paddlewheel diruthenium(ii, ii)
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8156
_journal_page_last               8168
_journal_paper_doi               10.1039/c5dt00505a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C40 H28 Cl16 O11 Ru2'
_chemical_formula_sum            'C40 H28 Cl16 O11 Ru2'
_chemical_formula_weight         1454.04
_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
_audit_update_record
;
2014-12-24 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.328(4)
_cell_angle_beta                 97.679(4)
_cell_angle_gamma                93.683(4)
_cell_formula_units_Z            1
_cell_length_a                   9.008(2)
_cell_length_b                   11.722(3)
_cell_length_c                   12.262(3)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.60
_cell_volume                     1268.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     347
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0519P)²+1.6276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                3585
_reflns_number_total             4385
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5dt00505a2.cif
_cod_data_source_block           Ru2-2345Cl4
_cod_depositor_comments
'Adding full bibliography for 7034506--7034522.cif.'
_cod_database_code               7034506
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 0.87665(8) -0.02953(6) 0.97147(6) 0.0147(3) Uani 1.0 2 d .
Cl1 Cl 1.2124(3) 0.3725(3) 0.8855(3) 0.0263(6) Uani 0.9300 2 d .
Cl2 Cl 1.1083(4) 0.5850(3) 0.7853(3) 0.0296(7) Uani 0.9300 2 d .
Cl3 Cl 1.168(6) 0.555(4) 0.796(4) 0.029(3) Uani 0.0700 2 d .
Cl4 Cl 0.7739(4) 0.6394(3) 0.7668(3) 0.0300(7) Uani 0.9300 2 d .
Cl5 Cl 0.855(6) 0.655(4) 0.757(4) 0.031(3) Uani 0.0700 2 d .
Cl6 Cl 0.5406(3) 0.4753(3) 0.8536(3) 0.0324(7) Uani 0.9300 2 d .
Cl7 Cl 0.576(5) 0.521(4) 0.819(4) 0.033(3) Uani 0.0700 2 d .
Cl8 Cl 0.618(4) 0.297(3) 0.923(3) 0.022(3) Uani 0.0700 2 d .
Cl9 Cl 1.2284(4) 0.1427(3) 0.6960(2) 0.0333(7) Uani 1.0 2 d .
Cl10 Cl 1.3170(4) 0.0695(3) 0.4630(3) 0.0402(7) Uani 1.0 2 d .
Cl11 Cl 1.2110(4) -0.1751(3) 0.3351(3) 0.0504(9) Uani 1.0 2 d .
Cl12 Cl 1.0157(5) -0.3487(3) 0.4449(3) 0.0513(9) Uani 1.0 2 d .
O1 O 0.8395(7) 0.1349(5) 0.9379(5) 0.0180(12) Uani 1.0 2 d .
O2 O 1.0825(7) 0.1935(6) 0.9938(5) 0.0184(13) Uani 1.0 2 d .
O3 O 0.9211(7) -0.0693(6) 0.8102(5) 0.0181(12) Uani 1.0 2 d .
O4 O 1.1650(7) -0.0095(6) 0.8678(5) 0.0186(13) Uani 1.0 2 d .
O5 O 0.6223(7) -0.0730(6) 0.9167(6) 0.0253(13) Uani 1.0 2 d .
O6 O 0.393(3) 0.519(3) 0.5513(19) 0.135(8) Uani 0.5000 2 d .
C1 C 0.9517(11) 0.2094(8) 0.9518(8) 0.0176(13) Uani 1.0 2 d .
C2 C 0.9193(11) 0.3222(8) 0.9125(8) 0.0187(13) Uani 1.0 2 d .
C3 C 1.0264(11) 0.3969(8) 0.8785(8) 0.0200(15) Uani 1.0 2 d .
C4 C 0.9812(11) 0.4944(8) 0.8325(8) 0.0211(15) Uani 1.0 2 d .
C5 C 0.8326(11) 0.5199(8) 0.8232(8) 0.0226(15) Uani 1.0 2 d .
C6 C 0.7270(11) 0.4475(9) 0.8606(8) 0.0230(15) Uani 1.0 2 d .
C7 C 0.7702(11) 0.3503(8) 0.9036(8) 0.0212(14) Uani 1.0 2 d .
C8 C 1.0551(11) -0.0484(8) 0.7940(8) 0.0184(13) Uani 1.0 2 d .
C9 C 1.0886(11) -0.0732(9) 0.6772(8) 0.0221(14) Uani 1.0 2 d .
C10 C 1.1744(12) 0.0051(9) 0.6289(8) 0.0244(16) Uani 1.0 2 d .
C11 C 1.2128(12) -0.0261(9) 0.5230(8) 0.0270(16) Uani 1.0 2 d .
C12 C 1.1642(13) -0.1365(10) 0.4652(8) 0.0292(16) Uani 1.0 2 d .
C13 C 1.0776(13) -0.2124(9) 0.5127(9) 0.0301(16) Uani 1.0 2 d .
C14 C 1.0401(12) -0.1806(9) 0.6184(8) 0.0266(16) Uani 1.0 2 d .
C15 C 0.5491(12) -0.0441(9) 0.8126(9) 0.0309(17) Uani 1.0 2 d .
C16 C 0.4837(13) -0.1579(10) 0.7488(10) 0.0360(18) Uani 1.0 2 d .
C17 C 0.4275(13) -0.2180(10) 0.8379(10) 0.0365(18) Uani 1.0 2 d .
C18 C 0.5410(12) -0.1740(10) 0.9423(9) 0.0308(17) Uani 1.0 2 d .
C19 C 0.544(7) 0.373(7) 0.460(5) 0.136(8) Uani 0.5000 2 d .
C21 C 0.517(7) 0.402(9) 0.532(6) 0.136(8) Uani 0.5000 2 d .
C22 C 0.453(7) 0.404(10) 0.527(6) 0.135(8) Uani 0.5000 2 d .
C23 C 0.393(3) 0.519(3) 0.5513(19) 0.214(8) Uani 0.5000 2 d .
H14 H 0.9773 -0.2382 0.6565 0.0302 Uiso 1.0 2 calc R
H15A H 0.6224 -0.0064 0.7724 0.0371 Uiso 1.0 2 calc R
H15B H 0.4692 0.0082 0.8253 0.0371 Uiso 1.0 2 calc R
H16A H 0.4006 -0.1478 0.6901 0.0432 Uiso 1.0 2 calc R
H16B H 0.5611 -0.2004 0.7147 0.0432 Uiso 1.0 2 calc R
H17A H 0.4259 -0.3028 0.8193 0.0438 Uiso 1.0 2 calc R
H17B H 0.3251 -0.1975 0.8487 0.0438 Uiso 1.0 2 calc R
H18A H 0.4882 -0.1540 1.0071 0.0370 Uiso 1.0 2 calc R
H18B H 0.6103 -0.2336 0.9593 0.0370 Uiso 1.0 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)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
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
Ru1 Ru1 O1 89.27(17) yes 2_757 .
Ru1 Ru1 O2 89.80(17) yes 2_757 2_757
Ru1 Ru1 O3 90.03(17) yes 2_757 .
Ru1 Ru1 O4 89.41(17) yes 2_757 2_757
Ru1 Ru1 O5 175.06(18) yes 2_757 .
O1 Ru1 O2 179.1(3) yes . 2_757
O1 Ru1 O3 88.4(3) yes . .
O1 Ru1 O4 91.9(3) yes . 2_757
O1 Ru1 O5 86.2(3) yes . .
O2 Ru1 O3 91.7(3) yes 2_757 .
O2 Ru1 O4 88.0(3) yes 2_757 2_757
O2 Ru1 O5 94.8(3) yes 2_757 .
O3 Ru1 O4 179.3(3) yes . 2_757
O3 Ru1 O5 91.7(3) yes . .
O4 Ru1 O5 88.9(3) yes 2_757 .
Cl7 Cl6 C6 76(3) yes . .
Cl6 Cl7 C6 77(4) yes . .
Ru1 O1 C1 118.1(6) yes . .
Ru1 O2 C1 117.6(6) yes 2_757 .
Ru1 O3 C8 116.6(5) yes . .
Ru1 O4 C8 117.9(6) yes 2_757 .
Ru1 O5 C15 121.1(6) yes . .
Ru1 O5 C18 123.2(6) yes . .
C15 O5 C18 108.4(7) yes . .
C19 O6 C21 115(5) yes 2_666 .
C19 O6 C21 35(4) yes 2_666 2_666
C19 O6 C22 129(5) yes 2_666 .
C21 O6 C21 92(5) yes . 2_666
C21 O6 C22 16(4) yes . .
C21 O6 C22 102(5) yes 2_666 .
O1 C1 O2 124.9(9) yes . .
O1 C1 C2 115.0(8) yes . .
O2 C1 C2 120.1(8) yes . .
C1 C2 C3 124.3(9) yes . .
C1 C2 C7 117.0(9) yes . .
C3 C2 C7 118.6(9) yes . .
Cl1 C3 C2 123.2(8) yes . .
Cl1 C3 C4 117.1(8) yes . .
C2 C3 C4 119.7(9) yes . .
Cl2 C4 Cl3 20.4(14) yes . .
Cl2 C4 C3 120.9(8) yes . .
Cl2 C4 C5 118.3(8) yes . .
Cl3 C4 C3 100.6(16) yes . .
Cl3 C4 C5 138.7(16) yes . .
C3 C4 C5 120.7(9) yes . .
Cl4 C5 Cl5 24.0(15) yes . .
Cl4 C5 C4 121.7(8) yes . .
Cl4 C5 C6 118.8(8) yes . .
Cl5 C5 C4 97.6(16) yes . .
Cl5 C5 C6 142.9(17) yes . .
C4 C5 C6 119.5(9) yes . .
Cl6 C6 Cl7 27.0(16) yes . .
Cl6 C6 C5 122.0(8) yes . .
Cl6 C6 C7 118.1(8) yes . .
Cl7 C6 C5 95.2(17) yes . .
Cl7 C6 C7 144.6(17) yes . .
C5 C6 C7 120.0(10) yes . .
Cl8 C7 C2 137.9(15) yes . .
Cl8 C7 C6 100.5(15) yes . .
C2 C7 C6 121.4(10) yes . .
O3 C8 O4 126.0(9) yes . .
O3 C8 C9 117.4(8) yes . .
O4 C8 C9 116.6(9) yes . .
C8 C9 C10 122.5(8) yes . .
C8 C9 C14 118.0(9) yes . .
C10 C9 C14 119.3(9) yes . .
Cl9 C10 C9 120.9(8) yes . .
Cl9 C10 C11 118.9(8) yes . .
C9 C10 C11 120.2(9) yes . .
Cl10 C11 C10 120.5(8) yes . .
Cl10 C11 C12 120.0(8) yes . .
C10 C11 C12 119.6(10) yes . .
Cl11 C12 C11 119.7(9) yes . .
Cl11 C12 C13 120.4(8) yes . .
C11 C12 C13 119.9(10) yes . .
Cl12 C13 C12 121.5(8) yes . .
Cl12 C13 C14 118.4(9) yes . .
C12 C13 C14 120.2(9) yes . .
C9 C14 C13 120.8(10) yes . .
O5 C15 C16 104.4(9) yes . .
C15 C16 C17 101.8(9) yes . .
C16 C17 C18 104.1(9) yes . .
O5 C18 C17 105.7(9) yes . .
O6 C19 C21 91(8) yes 2_666 .
O6 C19 C22 98(7) yes 2_666 .
O6 C19 C23 0(2) yes 2_666 2_666
C21 C19 C22 25(5) yes . .
C21 C19 C23 91(8) yes . 2_666
C22 C19 C23 98(7) yes . 2_666
O6 C21 O6 88(5) yes . 2_666
O6 C21 C19 123(9) yes . .
O6 C21 C22 46(14) yes . .
O6 C21 C23 0.0(17) yes . .
O6 C21 C23 88(5) yes . 2_666
O6 C21 C19 54(7) yes 2_666 .
O6 C21 C22 115(15) yes 2_666 .
O6 C21 C23 88(5) yes 2_666 .
O6 C21 C23 0.0(19) yes 2_666 2_666
C19 C21 C22 109(12) yes . .
C19 C21 C23 123(9) yes . .
C19 C21 C23 54(7) yes . 2_666
C22 C21 C23 46(14) yes . .
C22 C21 C23 115(15) yes . 2_666
C23 C21 C23 88(5) yes . 2_666
O6 C22 C19 129(9) yes . .
O6 C22 C21 119(17) yes . .
O6 C22 C23 0(2) yes . .
O6 C22 C23 88(6) yes . 2_666
C19 C22 C21 46(10) yes . .
C19 C22 C23 129(9) yes . .
C19 C22 C23 43(5) yes . 2_666
C21 C22 C23 119(17) yes . .
C21 C22 C23 50(13) yes . 2_666
C23 C22 C23 88(6) yes . 2_666
C19 C23 C21 115(5) yes 2_666 .
C19 C23 C21 35(4) yes 2_666 2_666
C19 C23 C22 129(5) yes 2_666 .
C19 C23 C22 39(4) yes 2_666 2_666
C21 C23 C21 92(5) yes . 2_666
C21 C23 C22 16(4) yes . .
C21 C23 C22 80(5) yes . 2_666
C21 C23 C22 102(5) yes 2_666 .
C21 C23 C22 15(4) yes 2_666 2_666
C22 C23 C22 92(5) yes . 2_666
C9 C14 H14 118.074 no . .
C13 C14 H14 121.066 no . .
O5 C15 H15A 110.873 no . .
O5 C15 H15B 110.875 no . .
C16 C15 H15A 110.870 no . .
C16 C15 H15B 110.870 no . .
H15A C15 H15B 108.912 no . .
C15 C16 H16A 111.402 no . .
C15 C16 H16B 111.397 no . .
C17 C16 H16A 111.401 no . .
C17 C16 H16B 111.401 no . .
H16A C16 H16B 109.264 no . .
C16 C17 H17A 110.924 no . .
C16 C17 H17B 110.931 no . .
C18 C17 H17A 110.923 no . .
C18 C17 H17B 110.928 no . .
H17A C17 H17B 108.948 no . .
O5 C18 H18A 110.605 no . .
O5 C18 H18B 110.610 no . .
C17 C18 H18A 110.608 no . .
C17 C18 H18B 110.612 no . .
H18A C18 H18B 108.742 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 Ru1 2.2738(11) yes 2_757
Ru1 O1 2.060(7) yes .
Ru1 O2 2.066(7) yes 2_757
Ru1 O3 2.071(6) yes .
Ru1 O4 2.056(6) yes 2_757
Ru1 O5 2.305(7) yes .
Cl1 C3 1.711(10) yes .
Cl2 C4 1.718(11) yes .
Cl3 C4 1.91(5) yes .
Cl4 C5 1.722(11) yes .
Cl5 C5 1.87(5) yes .
Cl6 Cl7 0.80(5) yes .
Cl6 C6 1.724(11) yes .
Cl7 C6 1.71(5) yes .
Cl8 C7 1.53(4) yes .
Cl9 C10 1.723(10) yes .
Cl10 C11 1.715(12) yes .
Cl11 C12 1.717(11) yes .
Cl12 C13 1.725(11) yes .
O1 C1 1.271(11) yes .
O2 C1 1.257(11) yes .
O3 C8 1.263(12) yes .
O4 C8 1.266(10) yes .
O5 C15 1.446(13) yes .
O5 C18 1.444(13) yes .
O6 C19 1.39(9) yes 2_666
O6 C21 1.83(10) yes .
O6 C21 1.71(10) yes 2_666
O6 C22 1.49(12) yes .
C1 C2 1.497(14) yes .
C2 C3 1.401(14) yes .
C2 C7 1.397(14) yes .
C3 C4 1.397(14) yes .
C4 C5 1.384(15) yes .
C5 C6 1.396(15) yes .
C6 C7 1.373(14) yes .
C8 C9 1.499(13) yes .
C9 C10 1.401(15) yes .
C9 C14 1.382(13) yes .
C10 C11 1.398(14) yes .
C11 C12 1.407(14) yes .
C12 C13 1.379(16) yes .
C13 C14 1.395(15) yes .
C15 C16 1.499(15) yes .
C16 C17 1.499(18) yes .
C17 C18 1.537(14) yes .
C19 C21 0.97(10) yes .
C19 C22 1.28(10) yes .
C19 C23 1.39(9) yes 2_666
C21 C22 0.57(9) yes .
C21 C23 1.83(10) yes .
C21 C23 1.71(10) yes 2_666
C22 C23 1.49(12) yes .
C22 C23 2.02(9) yes 2_666
C14 H14 1.047 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.990 no .
C18 H18B 0.990 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 Cl2 3.061(5) no .
Cl1 Cl3 2.55(5) no .
Cl1 Cl9 3.350(4) no .
Cl1 O2 2.889(7) no .
Cl1 C1 3.188(10) no .
Cl2 Cl4 3.104(5) no .
Cl2 Cl5 2.47(5) no .
Cl3 Cl5 3.13(7) no .
Cl4 Cl6 3.139(5) no .
Cl4 Cl7 2.39(5) no .
Cl5 Cl7 3.10(7) no .
Cl6 Cl8 2.47(4) no .
Cl7 Cl8 3.09(6) no .
Cl8 O1 2.84(4) no .
Cl8 C1 3.23(4) no .
Cl8 C5 3.59(4) no .
Cl9 Cl10 3.100(4) no .
Cl9 O4 3.015(7) no .
Cl9 C8 3.104(10) no .
Cl10 Cl11 3.114(5) no .
Cl11 Cl12 3.150(5) no .
O1 C7 2.710(12) no .
O1 C8 3.463(12) no .
O1 C8 3.588(11) no 2_757
O1 C15 3.317(11) no .
O2 C3 2.960(12) no .
O2 C7 3.587(12) no .
O2 C8 3.476(11) no .
O2 C8 3.595(12) no 2_757
O2 C18 3.407(12) no 2_757
O3 C1 3.474(11) no .
O3 C10 3.536(13) no .
O3 C14 2.907(12) no .
O3 C15 3.386(13) no .
O4 C1 3.438(12) no .
O4 C10 2.968(12) no .
O4 C14 3.445(11) no .
C2 C5 2.798(14) no .
C3 C6 2.785(14) no .
C4 C7 2.763(14) no .
C9 C12 2.796(14) no .
C10 C13 2.783(14) no .
C11 C14 2.781(16) no .
C19 C19 3.20(11) no 2_666
Cl1 Cl6 3.212(4) no 1_655
Cl1 C6 3.488(10) no 2_767
Cl2 C17 3.505(11) no 1_665
Cl3 Cl6 3.55(5) no 1_655
Cl3 C17 3.37(5) no 1_665
Cl4 O2 3.364(6) no 2_767
Cl4 O3 3.531(7) no 1_565
Cl5 O2 3.29(4) no 2_767
Cl5 O3 3.22(4) no 1_565
Cl5 C14 3.26(5) no 1_565
Cl6 Cl1 3.212(4) no 1_455
Cl6 Cl3 3.55(5) no 1_455
Cl7 O6 3.47(5) no .
Cl7 C17 3.41(5) no 1_565
Cl7 C21 3.58(9) no .
Cl7 C23 3.47(5) no .
Cl8 C17 3.25(4) no 2_657
Cl8 C18 2.80(4) no 2_657
Cl10 C16 3.568(13) no 2_756
Cl11 O1 3.414(7) no 2_756
Cl11 C1 3.587(9) no 2_756
Cl11 C2 3.319(9) no 2_756
Cl11 C7 3.384(10) no 2_756
O1 Cl11 3.414(7) no 2_756
O2 Cl4 3.364(6) no 2_767
O2 Cl5 3.29(4) no 2_767
O3 Cl4 3.531(7) no 1_545
O3 Cl5 3.22(4) no 1_545
O4 C17 3.528(14) no 1_655
O5 O5 3.571(10) no 2_657
O6 Cl7 3.47(5) no .
C1 Cl11 3.587(9) no 2_756
C2 Cl11 3.319(9) no 2_756
C2 C4 3.534(12) no 2_767
C4 C2 3.534(12) no 2_767
C6 Cl1 3.488(10) no 2_767
C7 Cl11 3.384(10) no 2_756
C14 Cl5 3.26(5) no 1_545
C16 Cl10 3.568(13) no 2_756
C16 C19 3.33(7) no 2_656
C17 Cl2 3.505(11) no 1_445
C17 Cl3 3.37(5) no 1_445
C17 Cl7 3.41(5) no 1_545
C17 Cl8 3.25(4) no 2_657
C17 O4 3.528(14) no 1_455
C18 Cl8 2.80(4) no 2_657
C19 C16 3.33(7) no 2_656
C21 Cl7 3.58(9) no .
C23 Cl7 3.47(5) no .
Ru1 H15A 3.1671 no .
Ru1 H18B 3.2518 no .
Cl1 H18B 3.0217 no 2_757
Cl8 H15B 3.5514 no .
Cl12 H14 2.8237 no .
O1 H15A 2.8897 no .
O1 H15B 3.5844 no .
O2 H18B 2.7467 no 2_757
O3 H14 2.6757 no .
O3 H15A 2.8290 no .
O3 H16B 3.4829 no .
O5 H16A 3.1848 no .
O5 H16B 2.6935 no .
O5 H17A 3.1330 no .
O5 H17B 2.9300 no .
C8 H14 2.6097 no .
C10 H14 3.3406 no .
C12 H14 3.3569 no .
C15 H17A 3.1764 no .
C15 H17B 2.7345 no .
C15 H18A 2.9480 no .
C15 H18B 3.0636 no .
C16 H18A 3.1572 no .
C16 H18B 2.9466 no .
C17 H15A 3.1947 no .
C17 H15B 2.6811 no .
C18 H15A 3.1638 no .
C18 H15B 2.7845 no .
C18 H16A 3.2409 no .
C18 H16B 2.8007 no .
H15A H16A 2.5233 no .
H15A H16B 2.3027 no .
H15B H16A 2.2979 no .
H15B H16B 2.8670 no .
H15B H17B 2.7309 no .
H15B H18A 3.1046 no .
H16A H17A 2.5594 no .
H16A H17B 2.2748 no .
H16B H17A 2.2785 no .
H16B H17B 2.8553 no .
H16B H18B 3.0515 no .
H17A H18A 2.6777 no .
H17A H18B 2.2533 no .
H17B H18A 2.2546 no .
H17B H18B 2.8246 no .
Cl2 H14 2.9720 no 1_565
Cl2 H17A 3.0240 no 1_665
Cl2 H17B 3.0600 no 1_665
Cl3 H14 3.5457 no 1_565
Cl3 H17A 2.7330 no 1_665
Cl3 H17B 3.0980 no 1_665
Cl4 H14 2.8396 no 1_565
Cl4 H16B 2.8374 no 1_565
Cl4 H17A 3.3765 no 1_565
Cl4 H18B 3.2055 no 1_565
Cl5 H14 2.2174 no 1_565
Cl5 H16B 3.2529 no 1_565
Cl6 H17A 2.9185 no 1_565
Cl6 H18B 3.4780 no 1_565
Cl7 H17A 2.5354 no 1_565
Cl7 H18B 3.1267 no 1_565
Cl8 H17A 3.2305 no 2_657
Cl8 H17B 3.1592 no 2_657
Cl8 H18A 2.1963 no 2_657
Cl8 H18B 2.7801 no 2_657
Cl9 H15B 3.1400 no 1_655
Cl10 H15A 3.0170 no 2_756
Cl10 H16A 3.5000 no 2_756
Cl10 H16B 3.0950 no 2_756
Cl11 H15A 3.0577 no 2_756
O1 H17B 3.2045 no 2_657
O1 H18A 3.1295 no 2_657
O4 H15B 2.8563 no 1_655
O4 H16A 3.5576 no 1_655
O4 H17B 2.7129 no 1_655
O5 H15B 3.3815 no 2_657
O5 H18A 2.9825 no 2_657
C7 H18A 3.5419 no 2_657
C8 H17B 3.1346 no 1_655
C9 H16A 2.9869 no 1_655
C9 H17B 3.3262 no 1_655
C10 H15B 3.3333 no 1_655
C10 H16A 2.8873 no 1_655
C11 H16A 3.0372 no 1_655
C12 H16A 3.2737 no 1_655
C13 H16A 3.3732 no 1_655
C14 H16A 3.2342 no 1_655
C14 H17B 3.5881 no 1_655
C15 H18A 3.0623 no 2_657
C18 H15B 3.2539 no 2_657
C19 H16A 3.1252 no 2_656
C19 H16B 2.7708 no 2_656
C19 H17A 3.4675 no 2_656
C21 H16B 3.5513 no 2_656
C22 H16B 3.5477 no 2_656
H14 Cl2 2.9720 no 1_545
H14 Cl3 3.5457 no 1_545
H14 Cl4 2.8396 no 1_545
H14 Cl5 2.2174 no 1_545
H15A Cl10 3.0170 no 2_756
H15A Cl11 3.0577 no 2_756
H15A H18A 3.3909 no 2_657
H15B Cl9 3.1400 no 1_455
H15B O4 2.8563 no 1_455
H15B O5 3.3815 no 2_657
H15B C10 3.3333 no 1_455
H15B C18 3.2539 no 2_657
H15B H18A 2.4698 no 2_657
H16A Cl10 3.5000 no 2_756
H16A O4 3.5576 no 1_455
H16A C9 2.9869 no 1_455
H16A C10 2.8873 no 1_455
H16A C11 3.0372 no 1_455
H16A C12 3.2737 no 1_455
H16A C13 3.3732 no 1_455
H16A C14 3.2342 no 1_455
H16A C19 3.1252 no 2_656
H16B Cl4 2.8374 no 1_545
H16B Cl5 3.2529 no 1_545
H16B Cl10 3.0950 no 2_756
H16B C19 2.7708 no 2_656
H16B C21 3.5513 no 2_656
H16B C22 3.5477 no 2_656
H17A Cl2 3.0240 no 1_445
H17A Cl3 2.7330 no 1_445
H17A Cl4 3.3765 no 1_545
H17A Cl6 2.9185 no 1_545
H17A Cl7 2.5354 no 1_545
H17A Cl8 3.2305 no 2_657
H17A C19 3.4675 no 2_656
H17B Cl2 3.0600 no 1_445
H17B Cl3 3.0980 no 1_445
H17B Cl8 3.1592 no 2_657
H17B O1 3.2045 no 2_657
H17B O4 2.7129 no 1_455
H17B C8 3.1346 no 1_455
H17B C9 3.3262 no 1_455
H17B C14 3.5881 no 1_455
H18A Cl8 2.1963 no 2_657
H18A O1 3.1295 no 2_657
H18A O5 2.9825 no 2_657
H18A C7 3.5419 no 2_657
H18A C15 3.0623 no 2_657
H18A H15A 3.3909 no 2_657
H18A H15B 2.4698 no 2_657
H18B Cl4 3.2055 no 1_545
H18B Cl6 3.4780 no 1_545
H18B Cl7 3.1267 no 1_545
H18B Cl8 2.7801 no 2_657
