#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:30:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349296.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_4349296
loop_
_publ_author_name
'Zhang, Jun'
'Kosaka, Wataru'
'Fukunaga, Hiroki'
'Kitagawa, Susumu'
'Takata, Masaki'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Regulation of NO Uptake in Flexible Ru Dimer Chain Compounds with Highly
 Electron Donating Dopants.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12085
_journal_page_last               12092
_journal_paper_doi               10.1021/acs.inorgchem.6b02349
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C47.5 H40 Cl10 N2 O12 Ru2'
_chemical_formula_sum            'C47.5 H40 Cl10 N2 O12 Ru2'
_chemical_formula_weight         1387.51
_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
_cell_angle_alpha                83.38(6)
_cell_angle_beta                 78.43(4)
_cell_angle_gamma                84.24(5)
_cell_formula_units_Z            1
_cell_length_a                   9.924(16)
_cell_length_b                   11.943(18)
_cell_length_c                   12.99(2)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    112
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      1.72
_cell_volume                     1494(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.965
_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  0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9053
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.607
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             693.00
_exptl_crystal_size_max          0.864
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1433
_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_gt          0.3595
_refine_ls_wR_factor_ref         0.4110
_reflns_number_gt                3222
_reflns_number_total             5082
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b02349_si_002.cif
_cod_data_source_block           Ru-anis-phz_34'
_cod_database_code               4349296
loop_
_symmetry_equiv_pos_site_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.11965(9) 0.99195(9) 0.98512(8) 0.0619(5) Uani 1 2 d .
Cl1 Cl -0.0095(11) 1.2091(8) 0.3335(6) 0.153(3) Uani 0.75 2 d .
Cl2 Cl -0.0306(7) 0.3391(5) 0.7815(6) 0.114(2) Uani 0.75 2 d .
Cl3 Cl 0.320(3) 0.4694(18) 0.3755(15) 0.448(16) Uani 0.75 2 d .
Cl4 Cl 0.202(3) 0.489(3) 0.564(2) 0.490(19) Uani 0.75 2 d .
Cl5 Cl 0.5795(5) 0.8546(6) 0.7628(5) 0.139(2) Uani 1 2 d .
Cl6 Cl 0.3738(8) 0.7610(7) 0.6638(5) 0.168(3) Uani 1 2 d .
O1 O 0.1246(8) 1.0406(7) 0.8236(7) 0.061(2) Uani 1 2 d .
O2 O -0.1086(9) 1.0562(8) 0.8520(7) 0.067(2) Uani 1 2 d .
O3 O 0.2572(14) 1.1162(14) 0.6388(11) 0.131(5) Uani 1 2 d .
O4 O 0.1192(8) 0.8249(7) 0.9487(7) 0.065(2) Uani 1 2 d .
O5 O -0.1181(8) 0.8393(7) 0.9801(7) 0.063(2) Uani 1 2 d .
O6 O 0.2393(11) 0.6205(10) 0.9220(10) 0.100(4) Uani 1 2 d .
N1 N 0.3689(8) 0.9812(7) 0.9708(8) 0.052(2) Uani 1 2 d .
C1 C 0.0116(14) 1.0621(13) 0.7933(10) 0.075(4) Uani 1 2 d .
C2 C 0.0082(19) 1.0997(15) 0.6769(13) 0.089(3) Uani 1 2 d .
C3 C 0.133(2) 1.1227(16) 0.5987(13) 0.092(3) Uani 1 2 d .
C4 C 0.384(2) 1.146(2) 0.5639(16) 0.151(9) Uani 1 2 d .
C5 C 0.120(2) 1.1566(15) 0.4960(14) 0.098(3) Uani 1 2 d .
C6 C -0.005(2) 1.1668(16) 0.4687(14) 0.102(3) Uani 1 2 d .
C7 C -0.127(2) 1.1451(16) 0.5365(14) 0.100(3) Uani 1 2 d .
C8 C -0.1213(19) 1.1109(15) 0.6409(14) 0.096(3) Uani 1 2 d .
C9 C 0.0022(14) 0.7863(12) 0.9496(10) 0.068(3) Uani 1 2 d .
C10 C 0.0019(15) 0.6722(11) 0.9110(13) 0.073(4) Uani 1 2 d .
C11 C 0.1161(16) 0.5957(14) 0.8931(13) 0.079(4) Uani 1 2 d .
C12 C 0.3640(18) 0.5362(17) 0.903(2) 0.147(10) Uani 1 2 d .
C13 C 0.1080(18) 0.4888(13) 0.8490(12) 0.082(4) Uani 1 2 d .
C14 C -0.022(2) 0.4715(14) 0.8295(14) 0.096(5) Uani 1 2 d .
C15 C -0.133(2) 0.5448(16) 0.8412(16) 0.113(7) Uani 1 2 d .
C16 C -0.1225(17) 0.6512(14) 0.8858(13) 0.086(5) Uani 1 2 d .
C17 C 0.4407(12) 1.0786(10) 0.9287(10) 0.060(3) Uani 1 2 d .
C18 C 0.5668(11) 1.0948(10) 0.9595(10) 0.057(3) Uani 1 2 d .
C19 C 0.6301(12) 1.1994(9) 0.9200(11) 0.061(3) Uani 1 2 d .
C20 C 0.5741(14) 1.2758(11) 0.8500(12) 0.076(4) Uani 1 2 d .
C21 C 0.4537(12) 1.2554(11) 0.8125(10) 0.064(3) Uani 1 2 d .
C22 C 0.3855(12) 1.1604(12) 0.8540(10) 0.067(3) Uani 1 2 d .
C23 C 0.335(10) 0.590(6) 0.449(5) 0.444(16) Uani 0.75 2 d .
C24 C 0.4053(19) 0.8427(18) 0.7621(14) 0.104(5) Uani 1 2 d .
H4A H 0.46181 1.13836 0.60133 0.1810 Uiso 1 2 calc R
H4B H 0.40364 1.09584 0.50752 0.1810 Uiso 1 2 calc R
H4C H 0.37187 1.22472 0.53339 0.1810 Uiso 1 2 calc R
H5 H 0.19976 1.17298 0.4441 0.1173 Uiso 1 2 calc R
H7 H -0.21212 1.15343 0.51251 0.1204 Uiso 1 2 calc R
H8 H -0.20361 1.09449 0.6895 0.1147 Uiso 1 2 calc R
H12A H 0.44123 0.56404 0.92656 0.1762 Uiso 1 2 calc R
H12B H 0.34176 0.46336 0.94277 0.1762 Uiso 1 2 calc R
H12C H 0.38964 0.52647 0.82757 0.1762 Uiso 1 2 calc R
H13A H 0.17594 0.48639 0.78203 0.0986 Uiso 1 2 calc R
H13B H 0.13543 0.42532 0.89864 0.0986 Uiso 1 2 calc R
H15 H -0.21615 0.52921 0.82175 0.1361 Uiso 1 2 calc R
H16A H -0.14708 0.71444 0.83483 0.1037 Uiso 1 2 calc R
H16B H -0.19398 0.65472 0.95075 0.1037 Uiso 1 2 calc R
H19 H 0.7109 1.21514 0.94274 0.0731 Uiso 1 2 calc R
H20 H 0.61656 1.34432 0.82565 0.0908 Uiso 1 2 calc R
H21 H 0.42103 1.30667 0.75976 0.0769 Uiso 1 2 calc R
H22 H 0.30184 1.14873 0.83336 0.0806 Uiso 1 2 calc R
H23A H 0.29236 0.66401 0.42289 0.5329 Uiso 0.75 2 calc R
H23B H 0.42771 0.59655 0.46413 0.5329 Uiso 0.75 2 calc R
H24A H 0.35963 0.91957 0.75155 0.1250 Uiso 1 2 calc R
H24B H 0.36147 0.80823 0.83226 0.1250 Uiso 1 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
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 O1 89.7(2) yes 2_577 .
Ru1 Ru1 O2 88.7(2) yes 2_577 2_577
Ru1 Ru1 O4 89.5(2) yes 2_577 .
Ru1 Ru1 O5 90.0(2) yes 2_577 2_577
Ru1 Ru1 N1 174.4(3) yes 2_577 .
O1 Ru1 O2 178.4(3) yes . 2_577
O1 Ru1 O4 86.5(4) yes . .
O1 Ru1 O5 92.8(4) yes . 2_577
O1 Ru1 N1 95.0(3) yes . .
O2 Ru1 O4 93.6(4) yes 2_577 .
O2 Ru1 O5 87.1(4) yes 2_577 2_577
O2 Ru1 N1 86.6(3) yes 2_577 .
O4 Ru1 O5 179.1(4) yes . 2_577
O4 Ru1 N1 93.9(3) yes . .
O5 Ru1 N1 86.7(3) yes 2_577 .
Ru1 O1 C1 117.9(7) yes . .
Ru1 O2 C1 117.8(9) yes 2_577 .
C3 O3 C4 117.6(15) yes . .
Ru1 O4 C9 118.3(8) yes . .
Ru1 O5 C9 116.9(8) yes 2_577 .
C11 O6 C12 118.3(14) yes . .
Ru1 N1 C17 119.0(7) yes . .
Ru1 N1 C18 120.2(6) yes . 2_677
C17 N1 C18 115.1(10) yes . 2_677
O1 C1 O2 125.8(12) yes . .
O1 C1 C2 120.5(12) yes . .
O2 C1 C2 113.7(13) yes . .
C1 C2 C3 122.4(16) yes . .
C1 C2 C8 119.8(14) yes . .
C3 C2 C8 117.8(15) yes . .
O3 C3 C2 115.7(15) yes . .
O3 C3 C5 125.7(16) yes . .
C2 C3 C5 118.3(18) yes . .
C3 C5 C6 120.3(17) yes . .
Cl1 C6 C5 116.4(14) yes . .
Cl1 C6 C7 118.5(16) yes . .
C5 C6 C7 125.1(17) yes . .
C6 C7 C8 117.6(19) yes . .
C2 C8 C7 120.9(16) yes . .
O4 C9 O5 125.1(13) yes . .
O4 C9 C10 118.5(11) yes . .
O5 C9 C10 116.4(12) yes . .
C9 C10 C11 124.5(14) yes . .
C9 C10 C16 114.5(12) yes . .
C11 C10 C16 120.8(15) yes . .
O6 C11 C10 118.4(15) yes . .
O6 C11 C13 120.9(13) yes . .
C10 C11 C13 120.7(15) yes . .
C11 C13 C14 115.3(14) yes . .
Cl2 C14 C13 114.3(12) yes . .
Cl2 C14 C15 119.6(17) yes . .
C13 C14 C15 126.1(18) yes . .
C14 C15 C16 117.5(19) yes . .
C10 C16 C15 119.5(14) yes . .
N1 C17 C18 120.2(11) yes . .
N1 C17 C22 119.5(11) yes . .
C18 C17 C22 120.2(11) yes . .
N1 C18 C17 124.6(10) yes 2_677 .
N1 C18 C19 117.6(11) yes 2_677 .
C17 C18 C19 117.7(11) yes . .
C18 C19 C20 120.3(12) yes . .
C19 C20 C21 121.9(12) yes . .
C20 C21 C22 119.2(12) yes . .
C17 C22 C21 120.3(12) yes . .
Cl3 C23 Cl4 78(3) yes . .
Cl5 C24 Cl6 115.2(10) yes . .
O3 C4 H4A 109.469 no . .
O3 C4 H4B 109.474 no . .
O3 C4 H4C 109.477 no . .
H4A C4 H4B 109.465 no . .
H4A C4 H4C 109.467 no . .
H4B C4 H4C 109.476 no . .
C3 C5 H5 119.855 no . .
C6 C5 H5 119.852 no . .
C6 C7 H7 121.197 no . .
C8 C7 H7 121.198 no . .
C2 C8 H8 119.562 no . .
C7 C8 H8 119.580 no . .
O6 C12 H12A 109.471 no . .
O6 C12 H12B 109.470 no . .
O6 C12 H12C 109.463 no . .
H12A C12 H12B 109.480 no . .
H12A C12 H12C 109.472 no . .
H12B C12 H12C 109.472 no . .
C11 C13 H13A 108.459 no . .
C11 C13 H13B 108.454 no . .
C14 C13 H13A 108.452 no . .
C14 C13 H13B 108.455 no . .
H13A C13 H13B 107.489 no . .
C14 C15 H15 121.274 no . .
C16 C15 H15 121.263 no . .
C10 C16 H16A 107.431 no . .
C10 C16 H16B 107.441 no . .
C15 C16 H16A 107.437 no . .
C15 C16 H16B 107.437 no . .
H16A C16 H16B 106.959 no . .
C18 C19 H19 119.838 no . .
C20 C19 H19 119.838 no . .
C19 C20 H20 119.040 no . .
C21 C20 H20 119.051 no . .
C20 C21 H21 120.417 no . .
C22 C21 H21 120.427 no . .
C17 C22 H22 119.847 no . .
C21 C22 H22 119.844 no . .
Cl3 C23 H23A 115.559 no . .
Cl3 C23 H23B 115.564 no . .
Cl4 C23 H23A 115.562 no . .
Cl4 C23 H23B 115.563 no . .
H23A C23 H23B 112.575 no . .
Cl5 C24 H24A 108.478 no . .
Cl5 C24 H24B 108.479 no . .
Cl6 C24 H24A 108.488 no . .
Cl6 C24 H24B 108.493 no . .
H24A C24 H24B 107.503 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 2.320(4) yes 2_577
Ru1 O1 2.104(9) yes .
Ru1 O2 2.112(10) yes 2_577
Ru1 O4 2.104(10) yes .
Ru1 O5 2.113(9) yes 2_577
Ru1 N1 2.435(9) yes .
Cl1 C6 1.78(2) yes .
Cl2 C14 1.782(19) yes .
Cl3 C23 1.85(8) yes .
Cl4 C23 2.14(8) yes .
Cl5 C24 1.75(2) yes .
Cl6 C24 1.79(2) yes .
O1 C1 1.255(17) yes .
O2 C1 1.285(15) yes .
O3 C3 1.42(3) yes .
O3 C4 1.48(2) yes .
O4 C9 1.289(17) yes .
O5 C9 1.303(15) yes .
O6 C11 1.42(2) yes .
O6 C12 1.51(2) yes .
N1 C17 1.422(15) yes .
N1 C18 1.406(15) yes 2_677
C1 C2 1.53(2) yes .
C2 C3 1.47(2) yes .
C2 C8 1.44(3) yes .
C3 C5 1.38(3) yes .
C5 C6 1.35(3) yes .
C6 C7 1.37(3) yes .
C7 C8 1.38(2) yes .
C9 C10 1.51(2) yes .
C10 C11 1.38(2) yes .
C10 C16 1.39(2) yes .
C11 C13 1.47(2) yes .
C13 C14 1.40(3) yes .
C14 C15 1.33(3) yes .
C15 C16 1.48(3) yes .
C17 C18 1.425(18) yes .
C17 C22 1.444(18) yes .
C18 C19 1.449(16) yes .
C19 C20 1.371(19) yes .
C20 C21 1.43(2) yes .
C21 C22 1.380(18) yes .
C4 H4A 0.980 no .
C4 H4B 0.980 no .
C4 H4C 0.980 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.990 no .
C13 H13B 0.990 no .
C15 H15 0.950 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23A 0.990 no .
C23 H23B 0.990 no .
C24 H24A 0.990 no .
C24 H24B 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
Ru1 C19 3.514(12) no 2_677
Ru1 C22 3.519(13) no .
O1 O3 2.605(15) no .
O1 C3 2.961(19) no .
O1 C9 3.489(17) no .
O1 C22 3.193(17) no .
O2 C8 2.77(2) no .
O2 C9 3.479(17) no .
O3 C1 2.906(18) no .
O3 C22 3.41(2) no .
O4 O6 2.635(14) no .
O4 C1 3.490(17) no .
O4 C11 2.92(2) no .
O4 C16 3.59(2) no .
O4 C19 3.259(17) no 2_677
O5 C1 3.545(16) no .
O5 C16 2.69(2) no .
O5 C17 3.277(14) no 2_577
O5 C22 3.066(14) no 2_577
O6 C9 2.912(17) no .
N1 N1 2.941(14) no 2_677
C2 C6 2.76(3) no .
C3 C7 2.84(3) no .
C4 C5 2.92(3) no .
C5 C8 2.79(2) no .
C10 C14 2.78(2) no .
C11 C15 2.83(3) no .
C12 C13 2.89(3) no .
C13 C16 2.85(2) no .
C17 C17 2.822(18) no 2_677
C17 C20 2.806(18) no .
C18 C18 2.737(16) no 2_677
C18 C21 2.858(17) no .
C19 C22 2.829(19) no .
Cl1 Cl6 3.591(14) no 2_576
Cl1 C10 3.315(18) no 2_576
Cl1 C16 3.234(18) no 2_576
Cl2 O2 3.519(12) no 1_545
Cl2 C1 3.283(17) no 1_545
Cl2 C2 3.26(2) no 1_545
Cl5 N1 3.465(12) no .
Cl6 Cl1 3.591(14) no 2_576
Cl6 C4 3.56(2) no 2_676
O1 C24 3.49(2) no .
O2 Cl2 3.519(12) no 1_565
O2 C18 3.254(14) no 1_455
O2 C19 2.995(14) no 1_455
O4 C24 3.351(19) no .
O6 C15 3.49(2) no 2_567
O6 C24 3.51(2) no .
N1 Cl5 3.465(12) no .
N1 C24 3.28(2) no .
C1 Cl2 3.283(17) no 1_565
C2 Cl2 3.26(2) no 1_565
C4 Cl6 3.56(2) no 2_676
C7 C23 3.60(7) no 2_576
C10 Cl1 3.315(18) no 2_576
C10 C13 3.50(2) no 2_567
C11 C14 3.56(2) no 2_567
C13 C10 3.50(2) no 2_567
C14 C11 3.56(2) no 2_567
C15 O6 3.49(2) no 2_567
C16 Cl1 3.234(18) no 2_576
C18 O2 3.254(14) no 1_655
C19 O2 2.995(14) no 1_655
C23 C7 3.60(7) no 2_576
C24 O1 3.49(2) no .
C24 O4 3.351(19) no .
C24 O6 3.51(2) no .
C24 N1 3.28(2) no .
Ru1 H19 3.0144 no 2_677
Ru1 H22 3.0103 no .
Cl1 H5 2.7281 no .
Cl1 H7 2.8166 no .
Cl2 H13A 2.8339 no .
Cl2 H13B 2.7934 no .
Cl2 H15 2.8051 no .
O1 H22 2.3159 no .
O2 H8 2.4594 no .
O3 H5 2.7000 no .
O3 H21 3.5888 no .
O3 H22 2.7293 no .
O4 H19 2.3868 no 2_677
O5 H16A 2.6122 no .
O5 H16B 2.4933 no .
O5 H22 2.7347 no 2_577
O6 H13A 2.7574 no .
O6 H13B 2.7133 no .
O6 H19 2.9196 no 2_677
N1 H19 2.6074 no 2_677
N1 H22 2.6495 no .
C1 H8 2.7198 no .
C1 H22 3.3112 no .
C2 H5 3.3092 no .
C2 H7 3.3212 no .
C3 H4A 3.2909 no .
C3 H4B 2.7095 no .
C3 H4C 2.7096 no .
C3 H8 3.3528 no .
C4 H5 2.6067 no .
C4 H21 3.4511 no .
C4 H22 3.4345 no .
C5 H4B 2.8622 no .
C5 H4C 2.8489 no .
C5 H7 3.2663 no .
C6 H8 3.2183 no .
C7 H5 3.2606 no .
C9 H16A 2.5673 no .
C9 H16B 2.6187 no .
C9 H19 3.4129 no 2_677
C10 H13A 3.1055 no .
C10 H13B 3.1168 no .
C10 H15 3.3384 no .
C11 H12A 3.3201 no .
C11 H12B 2.7501 no .
C11 H12C 2.7501 no .
C11 H16A 3.0346 no .
C11 H16B 3.0479 no .
C12 H13A 2.8150 no .
C12 H13B 2.7518 no .
C13 H12B 2.8040 no .
C13 H12C 2.8288 no .
C13 H15 3.2886 no .
C13 H16A 3.5228 no .
C13 H16B 3.5328 no .
C14 H16A 3.0421 no .
C14 H16B 3.0256 no .
C15 H13A 3.0393 no .
C15 H13B 3.0801 no .
C16 H13A 3.5080 no .
C16 H13B 3.5414 no .
C17 H19 3.3202 no .
C17 H21 3.3116 no .
C18 H20 3.3020 no .
C18 H22 3.3410 no .
C19 H12A 3.5761 no 2_677
C19 H21 3.2966 no .
C20 H22 3.2841 no .
C21 H4A 3.2044 no .
C21 H19 3.3025 no .
C22 H4A 3.2538 no .
C22 H20 3.2717 no .
H4A H5 3.5816 no .
H4A H21 2.9833 no .
H4A H22 3.1231 no .
H4B H5 2.3961 no .
H4C H5 2.4119 no .
H4C H21 3.3442 no .
H7 H8 2.3419 no .
H12A H19 3.3653 no 2_677
H12A H20 3.4411 no 2_677
H12B H13A 2.8812 no .
H12B H13B 2.3336 no .
H12C H13A 2.4185 no .
H12C H13B 2.8455 no .
H15 H16A 2.4147 no .
H15 H16B 2.4288 no .
H19 H20 2.3047 no .
H20 H21 2.3729 no .
H21 H22 2.3345 no .
Ru1 H24A 3.5951 no .
Ru1 H24B 3.5436 no .
Cl1 H16A 2.5481 no 2_576
Cl2 H19 3.3245 no 1_445
Cl2 H20 3.4279 no 1_445
Cl3 H4C 3.4278 no 1_545
Cl3 H12C 3.4938 no 2_666
Cl3 H15 2.9472 no 2_566
Cl3 H20 3.2335 no 2_676
Cl3 H23B 3.5405 no 2_666
Cl4 H4C 3.4475 no 1_545
Cl4 H13A 2.7906 no .
Cl5 H4B 3.4665 no 2_676
Cl5 H5 3.1355 no 2_676
Cl5 H16A 3.2848 no 1_655
Cl6 H4B 3.2659 no 2_676
Cl6 H4C 3.2183 no 2_676
Cl6 H7 3.0783 no 2_576
Cl6 H12C 3.3268 no .
Cl6 H23B 3.3592 no .
O1 H24A 2.6767 no .
O1 H24B 3.4588 no .
O2 H19 2.6814 no 1_455
O3 H24A 2.8319 no .
O4 H24A 3.3107 no .
O4 H24B 2.5743 no .
O5 H13B 3.3697 no 2_567
O6 H15 3.5695 no 2_567
O6 H16B 3.5339 no 2_567
O6 H24B 2.6888 no .
N1 H24A 3.0447 no .
N1 H24B 2.9081 no .
C4 H4B 3.5028 no 2_676
C4 H24A 3.4216 no .
C6 H23A 3.4756 no 2_576
C7 H23A 2.7104 no 2_576
C8 H23A 3.1513 no 2_576
C9 H13B 3.2570 no 2_567
C10 H13B 2.7628 no 2_567
C11 H13B 3.2980 no 2_567
C11 H16B 3.5244 no 2_567
C12 H12A 3.2728 no 2_667
C12 H16B 3.1843 no 2_567
C12 H20 3.3035 no 1_545
C12 H21 3.4269 no 1_545
C12 H24B 3.2725 no .
C13 H16B 3.1624 no 2_567
C15 H12B 3.1336 no 2_567
C15 H13B 3.4349 no 2_567
C16 H12B 3.0859 no 2_567
C16 H13B 2.8265 no 2_567
C17 H24A 3.4078 no .
C18 H24B 3.2904 no 2_677
C19 H8 3.4255 no 1_655
C19 H24B 3.2273 no 2_677
C20 H8 3.4849 no 1_655
C20 H12B 3.2030 no 1_565
C20 H12C 3.3631 no 1_565
C20 H23A 3.5447 no 2_676
C21 H12B 3.1507 no 1_565
C21 H12C 3.2564 no 1_565
C22 H24A 3.3586 no .
C23 H7 3.2355 no 2_576
C23 H20 3.5055 no 2_676
C23 H21 3.4494 no 2_676
C23 H23B 3.3522 no 2_666
H4A H4B 3.3187 no 2_676
H4A H7 3.2260 no 1_655
H4A H23A 3.5069 no 2_676
H4A H23B 3.4133 no 2_676
H4A H24A 3.1981 no .
H4B Cl5 3.4665 no 2_676
H4B Cl6 3.2659 no 2_676
H4B C4 3.5028 no 2_676
H4B H4A 3.3187 no 2_676
H4B H4B 2.8305 no 2_676
H4B H24A 3.5731 no .
H4C Cl3 3.4278 no 1_565
H4C Cl4 3.4475 no 1_565
H4C Cl6 3.2183 no 2_676
H4C H23B 3.0671 no 2_676
H5 Cl5 3.1355 no 2_676
H7 Cl6 3.0783 no 2_576
H7 C23 3.2355 no 2_576
H7 H4A 3.2260 no 1_455
H7 H23A 2.4287 no 2_576
H7 H23B 3.5004 no 2_576
H8 C19 3.4255 no 1_455
H8 C20 3.4849 no 1_455
H8 H23A 3.2034 no 2_576
H12A C12 3.2728 no 2_667
H12A H12A 2.6841 no 2_667
H12A H12B 2.9707 no 2_667
H12A H15 3.4028 no 1_655
H12A H20 3.2552 no 1_545
H12A H24B 3.1201 no .
H12B C15 3.1336 no 2_567
H12B C16 3.0859 no 2_567
H12B C20 3.2030 no 1_545
H12B C21 3.1507 no 1_545
H12B H12A 2.9707 no 2_667
H12B H15 3.0718 no 2_567
H12B H16B 2.2815 no 2_567
H12B H20 3.1356 no 1_545
H12B H21 3.1237 no 1_545
H12C Cl3 3.4938 no 2_666
H12C Cl6 3.3268 no .
H12C C20 3.3631 no 1_545
H12C C21 3.2564 no 1_545
H12C H20 2.9684 no 1_545
H12C H21 2.8327 no 1_545
H12C H24B 3.3553 no .
H13A Cl4 2.7906 no .
H13A H21 3.0693 no 1_545
H13B O5 3.3697 no 2_567
H13B C9 3.2570 no 2_567
H13B C10 2.7628 no 2_567
H13B C11 3.2980 no 2_567
H13B C15 3.4349 no 2_567
H13B C16 2.8265 no 2_567
H13B H16B 2.2348 no 2_567
H13B H21 3.3214 no 1_545
H15 Cl3 2.9472 no 2_566
H15 O6 3.5695 no 2_567
H15 H12A 3.4028 no 1_455
H15 H12B 3.0718 no 2_567
H15 H20 2.8829 no 1_445
H16A Cl1 2.5481 no 2_576
H16A Cl5 3.2848 no 1_455
H16B O6 3.5339 no 2_567
H16B C11 3.5244 no 2_567
H16B C12 3.1843 no 2_567
H16B C13 3.1624 no 2_567
H16B H12B 2.2815 no 2_567
H16B H13B 2.2348 no 2_567
H19 Cl2 3.3245 no 1_665
H19 O2 2.6814 no 1_655
H19 H24B 2.8551 no 2_677
H20 Cl2 3.4279 no 1_665
H20 Cl3 3.2335 no 2_676
H20 C12 3.3035 no 1_565
H20 C23 3.5055 no 2_676
H20 H12A 3.2552 no 1_565
H20 H12B 3.1356 no 1_565
H20 H12C 2.9684 no 1_565
H20 H15 2.8829 no 1_665
H20 H23A 3.1848 no 2_676
H21 C12 3.4269 no 1_565
H21 C23 3.4494 no 2_676
H21 H12B 3.1237 no 1_565
H21 H12C 2.8327 no 1_565
H21 H13A 3.0693 no 1_565
H21 H13B 3.3214 no 1_565
H21 H23A 3.3388 no 2_676
H21 H23B 3.1424 no 2_676
H22 H24A 3.0103 no .
H23A C6 3.4756 no 2_576
H23A C7 2.7104 no 2_576
H23A C8 3.1513 no 2_576
H23A C20 3.5447 no 2_676
H23A H4A 3.5069 no 2_676
H23A H7 2.4287 no 2_576
H23A H8 3.2034 no 2_576
H23A H20 3.1848 no 2_676
H23A H21 3.3388 no 2_676
H23B Cl3 3.5405 no 2_666
H23B Cl6 3.3592 no .
H23B C23 3.3522 no 2_666
H23B H4A 3.4133 no 2_676
H23B H4C 3.0671 no 2_676
H23B H7 3.5004 no 2_576
H23B H21 3.1424 no 2_676
H23B H23B 2.7610 no 2_666
H24A Ru1 3.5951 no .
H24A O1 2.6767 no .
H24A O3 2.8319 no .
H24A O4 3.3107 no .
H24A N1 3.0447 no .
H24A C4 3.4216 no .
H24A C17 3.4078 no .
H24A C22 3.3586 no .
H24A H4A 3.1981 no .
H24A H4B 3.5731 no .
H24A H22 3.0103 no .
H24B Ru1 3.5436 no .
H24B O1 3.4588 no .
H24B O4 2.5743 no .
H24B O6 2.6888 no .
H24B N1 2.9081 no .
H24B C12 3.2725 no .
H24B C18 3.2904 no 2_677
H24B C19 3.2273 no 2_677
H24B H12A 3.1201 no .
H24B H12C 3.3553 no .
H24B H19 2.8551 no 2_677
