#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:30:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349302.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_4349302
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         'C46.6 H40 Cl6.4 N2 O12 Ru2'
_chemical_formula_sum            'C46.6 H40 Cl6.4 N2 O12 Ru2'
_chemical_formula_weight         1249.07
_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                80.29(6)
_cell_angle_beta                 78.65(6)
_cell_angle_gamma                84.40(6)
_cell_formula_units_Z            1
_cell_length_a                   9.882(15)
_cell_length_b                   11.598(17)
_cell_length_c                   13.116(17)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    112
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      1.60
_cell_volume                     1450(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 0.961
_diffrn_measured_fraction_theta_max 0.952
_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  0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9602
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.603
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626.40
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.56
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1682
_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          0.3973
_refine_ls_wR_factor_ref         0.4563
_reflns_number_gt                3066
_reflns_number_total             5417
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b02349_si_002.cif
_cod_data_source_block           Ru-anis-phz_70'
_cod_original_cell_volume        1449(4)
_cod_database_code               4349302
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 0.11969(10) -0.00632(12) 0.48534(9) 0.0578(6) Uani 1 2 d .
Cl1 Cl 0.0262(11) 0.6520(10) 0.7329(9) 0.049(3) Uani 0.3 2 d .
Cl2 Cl 0.0089(15) 0.2032(14) -0.1734(11) 0.078(4) Uani 0.3 2 d .
Cl3 Cl 0.5735(4) -0.1450(5) 0.2607(4) 0.0928(17) Uani 1 2 d .
Cl4 Cl 0.3560(5) -0.2267(5) 0.1698(4) 0.0961(17) Uani 1 2 d .
Cl5 Cl 0.6318(15) 0.5393(10) 0.1222(8) 0.067(4) Uani 0.3 2 d .
Cl6 Cl 0.7925(18) 0.4877(14) -0.0719(10) 0.085(4) Uani 0.3 2 d .
O1 O 0.1187(9) 0.1624(9) 0.5183(8) 0.058(3) Uani 1 2 d .
O2 O -0.2367(10) 0.3830(10) 0.5805(9) 0.073(3) Uani 1 2 d .
O3 O -0.1186(9) 0.1747(9) 0.5501(7) 0.054(2) Uani 1 2 d .
O4 O 0.1248(9) 0.0461(9) 0.3265(7) 0.056(3) Uani 1 2 d .
O5 O 0.2551(11) 0.1162(12) 0.1357(9) 0.082(4) Uani 1 2 d .
O6 O -0.1114(9) 0.0580(9) 0.3535(7) 0.053(2) Uani 1 2 d .
N1 N 0.3682(9) -0.0184(10) 0.4710(8) 0.044(2) Uani 1 2 d .
C1 C -0.0021(14) 0.2171(16) 0.5460(11) 0.063(4) Uani 1 2 d .
C2 C 0.0003(15) 0.3336(16) 0.5875(12) 0.064(4) Uani 1 2 d .
C3 C 0.1293(17) 0.3564(18) 0.6159(14) 0.079(5) Uani 1 2 d .
C4 C 0.1332(18) 0.4474(18) 0.6653(18) 0.095(7) Uani 1 2 d .
C5 C 0.020(2) 0.543(2) 0.6792(19) 0.121(9) Uani 1 2 d .
C6 C -0.113(2) 0.513(2) 0.6536(16) 0.093(6) Uani 1 2 d .
C7 C -0.1166(16) 0.4106(17) 0.6086(13) 0.070(5) Uani 1 2 d .
C8 C -0.3636(15) 0.4690(17) 0.6003(15) 0.082(5) Uani 1 2 d .
C9 C 0.0068(14) 0.0646(14) 0.2942(12) 0.059(4) Uani 1 2 d .
C10 C 0.0078(15) 0.1057(14) 0.1744(10) 0.055(4) Uani 1 2 d .
C11 C 0.1316(16) 0.1279(18) 0.0982(13) 0.073(5) Uani 1 2 d .
C12 C 0.3851(18) 0.1410(18) 0.0548(13) 0.085(6) Uani 1 2 d .
C13 C 0.123(2) 0.161(2) -0.0052(14) 0.090(6) Uani 1 2 d .
C14 C -0.011(2) 0.175(2) -0.0376(15) 0.112(8) Uani 1 2 d .
C15 C -0.124(2) 0.147(2) 0.0366(13) 0.117(9) Uani 1 2 d .
C16 C -0.1169(18) 0.1167(16) 0.1403(14) 0.079(5) Uani 1 2 d .
C17 C 0.4421(13) 0.0806(13) 0.4287(11) 0.052(2) Uani 1 2 d .
C18 C 0.5732(12) 0.0960(13) 0.4571(11) 0.052(2) Uani 1 2 d .
C19 C 0.6329(13) 0.2093(13) 0.4170(11) 0.054(2) Uani 1 2 d .
C20 C 0.5858(14) 0.2847(14) 0.3402(11) 0.058(2) Uani 1 2 d .
C21 C 0.4595(13) 0.2590(13) 0.3050(11) 0.056(2) Uani 1 2 d .
C22 C 0.3890(12) 0.1614(13) 0.3472(10) 0.053(2) Uani 1 2 d .
C23 C 0.3889(16) -0.1522(16) 0.2664(12) 0.071(5) Uani 1 2 d .
C24 C 0.786(6) 0.476(5) 0.055(3) 0.077(5) Uani 0.3 2 d .
H3 H 0.21026 0.30688 0.59926 0.0947 Uiso 1 2 calc R
H4 H 0.2134 0.45195 0.69388 0.1142 Uiso 1 2 calc R
H6 H -0.19475 0.5629 0.66758 0.1118 Uiso 1 2 calc R
H8A H -0.44174 0.44092 0.57772 0.0988 Uiso 1 2 calc R
H8B H -0.38773 0.47456 0.67551 0.0988 Uiso 1 2 calc R
H8C H -0.34261 0.54645 0.56025 0.0988 Uiso 1 2 calc R
H12A H 0.46522 0.1301 0.08994 0.1023 Uiso 1 2 calc R
H12B H 0.39675 0.08695 0.00328 0.1023 Uiso 1 2 calc R
H12C H 0.37742 0.22191 0.01877 0.1023 Uiso 1 2 calc R
H13 H 0.20419 0.17484 -0.05631 0.1083 Uiso 1 2 calc R
H15 H -0.21134 0.15002 0.01556 0.1407 Uiso 1 2 calc R
H16 H -0.1995 0.10249 0.19026 0.0944 Uiso 1 2 calc R
H19 H 0.70633 0.22989 0.44604 0.0647 Uiso 1 2 calc R
H20 H 0.63262 0.35325 0.30879 0.0693 Uiso 1 2 calc R
H21 H 0.42636 0.31268 0.25082 0.0672 Uiso 1 2 calc R
H22 H 0.30792 0.14721 0.3238 0.0641 Uiso 1 2 calc R
H23A H 0.34701 -0.19247 0.33661 0.0847 Uiso 1 2 calc R
H23B H 0.34492 -0.07164 0.25702 0.0847 Uiso 1 2 calc R
H24A H 0.86535 0.51452 0.06742 0.0929 Uiso 0.3 2 calc R
H24B H 0.79595 0.39214 0.08484 0.0929 Uiso 0.3 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
Ru Ru -1.2594 0.8363
;
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)
;
C C 0.0033 0.0016
;
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 90.5(2) yes 2_556 .
Ru1 Ru1 O3 89.0(2) yes 2_556 2_556
Ru1 Ru1 O4 90.1(3) yes 2_556 .
Ru1 Ru1 O6 89.1(2) yes 2_556 2_556
Ru1 Ru1 N1 174.9(3) yes 2_556 .
O1 Ru1 O3 178.9(4) yes . 2_556
O1 Ru1 O4 94.6(4) yes . .
O1 Ru1 O6 85.1(4) yes . 2_556
O1 Ru1 N1 87.4(4) yes . .
O3 Ru1 O4 84.5(4) yes 2_556 .
O3 Ru1 O6 95.8(4) yes 2_556 2_556
O3 Ru1 N1 93.2(4) yes 2_556 .
O4 Ru1 O6 179.1(3) yes . 2_556
O4 Ru1 N1 94.6(3) yes . .
O6 Ru1 N1 86.2(3) yes 2_556 .
Ru1 O1 C1 117.3(10) yes . .
C7 O2 C8 116.5(14) yes . .
Ru1 O3 C1 118.9(9) yes 2_556 .
Ru1 O4 C9 117.5(8) yes . .
C11 O5 C12 116.6(12) yes . .
Ru1 O6 C9 118.2(9) yes 2_556 .
Ru1 N1 C17 119.9(8) yes . .
Ru1 N1 C18 118.8(7) yes . 2_656
C17 N1 C18 114.7(11) yes . 2_656
O1 C1 O3 124.4(16) yes . .
O1 C1 C2 116.0(13) yes . .
O3 C1 C2 119.3(12) yes . .
C1 C2 C3 116.6(14) yes . .
C1 C2 C7 123.8(15) yes . .
C3 C2 C7 119.3(18) yes . .
C2 C3 C4 119.7(16) yes . .
C3 C4 C5 125(2) yes . .
Cl1 C5 C4 125(2) yes . .
Cl1 C5 C6 121.4(18) yes . .
C4 C5 C6 113(2) yes . .
C5 C6 C7 120.0(18) yes . .
O2 C7 C2 116.3(17) yes . .
O2 C7 C6 121.2(15) yes . .
C2 C7 C6 122.4(17) yes . .
O4 C9 O6 125.1(13) yes . .
O4 C9 C10 118.5(11) yes . .
O6 C9 C10 116.3(12) yes . .
C9 C10 C11 123.4(14) yes . .
C9 C10 C16 117.8(12) yes . .
C11 C10 C16 118.7(14) yes . .
O5 C11 C10 117.0(14) yes . .
O5 C11 C13 123.8(15) yes . .
C10 C11 C13 119.2(16) yes . .
C11 C13 C14 120.4(17) yes . .
Cl2 C14 C13 110.7(15) yes . .
Cl2 C14 C15 130(2) yes . .
C13 C14 C15 118.2(18) yes . .
C14 C15 C16 122(2) yes . .
C10 C16 C15 121.5(15) yes . .
N1 C17 C18 121.9(12) yes . .
N1 C17 C22 116.6(12) yes . .
C18 C17 C22 121.2(12) yes . .
N1 C18 C17 123.4(12) yes 2_656 .
N1 C18 C19 119.2(13) yes 2_656 .
C17 C18 C19 116.7(12) yes . .
C18 C19 C20 121.4(14) yes . .
C19 C20 C21 118.9(13) yes . .
C20 C21 C22 122.8(13) yes . .
C17 C22 C21 117.6(13) yes . .
Cl3 C23 Cl4 111.9(9) yes . .
Cl5 C24 Cl6 114(3) yes . .
C2 C3 H3 120.128 no . .
C4 C3 H3 120.140 no . .
C3 C4 H4 117.597 no . .
C5 C4 H4 117.593 no . .
C5 C6 H6 119.999 no . .
C7 C6 H6 119.996 no . .
O2 C8 H8A 109.475 no . .
O2 C8 H8B 109.473 no . .
O2 C8 H8C 109.469 no . .
H8A C8 H8B 109.469 no . .
H8A C8 H8C 109.474 no . .
H8B C8 H8C 109.467 no . .
O5 C12 H12A 109.473 no . .
O5 C12 H12B 109.467 no . .
O5 C12 H12C 109.468 no . .
H12A C12 H12B 109.471 no . .
H12A C12 H12C 109.472 no . .
H12B C12 H12C 109.476 no . .
C11 C13 H13 119.794 no . .
C14 C13 H13 119.804 no . .
C14 C15 H15 119.101 no . .
C16 C15 H15 119.101 no . .
C10 C16 H16 119.257 no . .
C15 C16 H16 119.252 no . .
C18 C19 H19 119.298 no . .
C20 C19 H19 119.305 no . .
C19 C20 H20 120.551 no . .
C21 C20 H20 120.550 no . .
C20 C21 H21 118.609 no . .
C22 C21 H21 118.617 no . .
C17 C22 H22 121.224 no . .
C21 C22 H22 121.221 no . .
Cl3 C23 H23A 109.231 no . .
Cl3 C23 H23B 109.239 no . .
Cl4 C23 H23A 109.231 no . .
Cl4 C23 H23B 109.235 no . .
H23A C23 H23B 107.914 no . .
Cl5 C24 H24A 108.836 no . .
Cl5 C24 H24B 108.840 no . .
Cl6 C24 H24A 108.842 no . .
Cl6 C24 H24B 108.847 no . .
H24A C24 H24B 107.694 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 2.315(4) yes 2_556
Ru1 O1 2.073(11) yes .
Ru1 O3 2.084(11) yes 2_556
Ru1 O4 2.061(9) yes .
Ru1 O6 2.085(9) yes 2_556
Ru1 N1 2.418(10) yes .
Cl1 C5 1.56(3) yes .
Cl2 C14 1.73(2) yes .
Cl3 C23 1.820(17) yes .
Cl4 C23 1.74(2) yes .
Cl5 C24 1.76(6) yes .
Cl6 C24 1.64(5) yes .
O1 C1 1.311(16) yes .
O2 C7 1.39(2) yes .
O2 C8 1.533(19) yes .
O3 C1 1.284(18) yes .
O4 C9 1.304(17) yes .
O5 C11 1.39(2) yes .
O5 C12 1.513(19) yes .
O6 C9 1.271(15) yes .
N1 C17 1.396(18) yes .
N1 C18 1.364(17) yes 2_656
C1 C2 1.54(3) yes .
C2 C3 1.46(3) yes .
C2 C7 1.40(2) yes .
C3 C4 1.34(3) yes .
C4 C5 1.51(3) yes .
C5 C6 1.50(3) yes .
C6 C7 1.42(3) yes .
C9 C10 1.56(2) yes .
C10 C11 1.43(2) yes .
C10 C16 1.38(2) yes .
C11 C13 1.36(3) yes .
C13 C14 1.45(3) yes .
C14 C15 1.36(3) yes .
C15 C16 1.36(2) yes .
C17 C18 1.45(2) yes .
C17 C22 1.443(19) yes .
C18 C19 1.46(2) yes .
C19 C20 1.34(2) yes .
C20 C21 1.49(2) yes .
C21 C22 1.36(2) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C6 H6 0.950 no .
C8 H8A 0.980 no .
C8 H8B 0.980 no .
C8 H8C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 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 3.500(14) no 2_656
Ru1 C22 3.474(13) no .
O1 C3 2.79(3) no .
O1 C9 3.430(17) no 2_556
O1 C17 3.286(15) no .
O1 C22 3.133(15) no .
O2 O3 2.636(16) no .
O2 C1 2.880(18) no .
O3 O6 3.582(13) no 2_556
O3 C7 2.97(2) no .
O3 C9 3.387(18) no 2_556
O4 O5 2.614(14) no .
O4 C1 3.43(2) no 2_556
O4 C11 2.97(2) no .
O4 C22 3.124(18) no .
O5 C9 2.926(17) no .
O5 C22 3.43(2) no .
O6 C1 3.411(19) no 2_556
O6 C16 2.77(2) no .
N1 N1 2.941(15) no 2_656
C1 C9 3.57(2) no 2_556
C2 C5 2.93(3) no .
C3 C6 2.88(3) no .
C4 C7 2.81(3) no .
C6 C8 2.82(3) no .
C10 C14 2.80(2) no .
C11 C15 2.78(3) no .
C12 C13 2.83(3) no .
C13 C16 2.76(3) no .
C17 C17 2.748(19) no 2_656
C17 C20 2.84(2) no .
C18 C18 2.73(2) no 2_656
C18 C21 2.83(2) no .
C19 C22 2.87(2) no .
Cl1 Cl6 3.523(18) no 1_456
Cl1 O6 3.492(15) no 2_566
Cl1 C9 3.24(2) no 2_566
Cl1 C10 3.21(2) no 2_566
Cl2 Cl4 3.581(16) no 2_555
Cl2 C2 3.26(2) no 1_554
Cl2 C3 3.11(2) no 1_554
Cl2 C4 3.41(2) no 1_554
Cl3 N1 3.530(12) no .
Cl4 Cl2 3.581(16) no 2_555
Cl4 O2 3.506(12) no 2_556
Cl4 C12 3.571(17) no 2_655
Cl6 Cl1 3.523(18) no 1_654
Cl6 C5 3.58(3) no 1_654
Cl6 C6 3.51(2) no 1_654
O2 Cl4 3.506(12) no 2_556
O2 C4 3.50(2) no 2_566
O2 C23 3.35(2) no 2_556
O3 C19 3.240(18) no 1_455
O3 C23 3.223(17) no 2_556
O4 C23 3.369(19) no .
O5 C23 3.56(2) no .
O6 Cl1 3.492(15) no 2_566
O6 C18 3.165(15) no 1_455
O6 C19 2.993(16) no 1_455
N1 Cl3 3.530(12) no .
N1 C23 3.28(2) no .
C2 Cl2 3.26(2) no 1_556
C2 C5 3.58(3) no 2_566
C2 C6 3.39(2) no 2_566
C3 Cl2 3.11(2) no 1_556
C4 Cl2 3.41(2) no 1_556
C4 O2 3.50(2) no 2_566
C5 Cl6 3.58(3) no 1_456
C5 C2 3.58(3) no 2_566
C6 Cl6 3.51(2) no 1_456
C6 C2 3.39(2) no 2_566
C8 C20 3.53(2) no 2_566
C8 C21 3.56(3) no 2_566
C9 Cl1 3.24(2) no 2_566
C10 Cl1 3.21(2) no 2_566
C12 Cl4 3.571(17) no 2_655
C18 O6 3.165(15) no 1_655
C19 O3 3.240(18) no 1_655
C19 O6 2.993(16) no 1_655
C20 C8 3.53(2) no 2_566
C21 C8 3.56(3) no 2_566
C23 O2 3.35(2) no 2_556
C23 O3 3.223(17) no 2_556
C23 O4 3.369(19) no .
C23 O5 3.56(2) no .
C23 N1 3.28(2) no .
Ru1 H19 3.0725 no 2_656
Ru1 H22 2.9902 no .
Cl1 H4 2.8739 no .
Cl1 H6 2.8364 no .
Cl2 H13 2.6582 no .
Cl2 H15 2.9802 no .
O1 H3 2.4548 no .
O1 H22 2.8717 no .
O2 H6 2.6438 no .
O4 H22 2.2419 no .
O5 H13 2.6286 no .
O5 H22 2.7078 no .
O6 H16 2.4255 no .
N1 H19 2.6230 no 2_656
N1 H22 2.5981 no .
C1 H3 2.6878 no .
C2 H4 3.2615 no .
C2 H6 3.3223 no .
C4 H6 3.3804 no .
C5 H3 3.3679 no .
C6 H4 3.3602 no .
C6 H8B 2.7452 no .
C6 H8C 2.7487 no .
C7 H3 3.3215 no .
C7 H8A 3.2942 no .
C7 H8B 2.7211 no .
C7 H8C 2.7211 no .
C8 H6 2.4517 no .
C9 H16 2.6311 no .
C9 H22 3.3258 no .
C10 H13 3.2771 no .
C10 H15 3.2387 no .
C11 H12A 3.2795 no .
C11 H12B 2.7039 no .
C11 H12C 2.7040 no .
C11 H16 3.2810 no .
C12 H13 2.4835 no .
C12 H22 3.4715 no .
C13 H12B 2.7788 no .
C13 H12C 2.7709 no .
C13 H15 3.2700 no .
C14 H16 3.2209 no .
C15 H13 3.2612 no .
C17 H19 3.3343 no .
C17 H21 3.2638 no .
C18 H20 3.3108 no .
C18 H22 3.3809 no .
C19 H21 3.2778 no .
C20 H22 3.3662 no .
C21 H12A 3.3963 no .
C21 H19 3.3003 no .
C22 H12A 3.3830 no .
C22 H20 3.3453 no .
H3 H4 2.2587 no .
H6 H8A 3.4229 no .
H6 H8B 2.2281 no .
H6 H8C 2.2600 no .
H12A H13 3.4573 no .
H12A H21 3.1802 no .
H12A H22 3.1831 no .
H12B H13 2.2822 no .
H12C H13 2.2859 no .
H12C H21 3.5164 no .
H15 H16 2.2879 no .
H19 H20 2.2938 no .
H20 H21 2.4232 no .
H21 H22 2.3123 no .
Ru1 H23A 3.5017 no .
Ru1 H23B 3.5083 no .
Cl1 H19 3.3984 no 2_666
Cl1 H20 3.3039 no 2_666
Cl1 H24A 3.2761 no 2_666
Cl1 H24B 3.1830 no 2_666
Cl2 H3 3.3493 no 1_554
Cl3 H3 3.3260 no 2_656
Cl3 H12B 3.3734 no 2_655
Cl3 H13 3.1592 no 2_655
Cl4 H8B 3.2532 no 2_556
Cl4 H12A 3.5655 no 2_655
Cl4 H12B 3.3315 no 2_655
Cl4 H12C 3.2371 no 2_655
Cl4 H15 3.0227 no 2_555
Cl5 H4 3.1196 no 2_666
Cl5 H8B 3.2087 no 2_566
Cl5 H12C 3.0641 no 2_665
Cl5 H20 2.9773 no .
Cl5 H21 3.4743 no .
Cl6 H6 3.3617 no 1_654
Cl6 H24A 3.3909 no 2_765
O2 H19 2.8674 no 1_455
O2 H23A 2.5385 no 2_556
O3 H19 2.3839 no 1_455
O3 H23A 2.4568 no 2_556
O3 H23B 3.1786 no 2_556
O4 H23A 3.3612 no .
O4 H23B 2.5466 no .
O5 H23B 2.6602 no .
O6 H19 2.8190 no 1_455
N1 H23A 2.9426 no .
N1 H23B 3.0300 no .
C1 H19 3.3738 no 1_455
C1 H23A 3.4709 no 2_556
C2 H6 3.5900 no 2_566
C3 H8C 2.9526 no 2_566
C4 H8C 3.2540 no 2_566
C4 H20 3.5261 no 2_666
C7 H23A 3.4590 no 2_556
C8 H3 3.5800 no 2_566
C8 H8A 3.2852 no 2_466
C8 H20 3.3541 no 2_566
C8 H21 3.3906 no 2_566
C8 H23A 3.1704 no 2_556
C9 H23B 3.5338 no .
C12 H12B 3.3372 no 2_655
C12 H23B 3.2928 no .
C14 H24B 3.4358 no 1_455
C15 H24B 3.0075 no 1_455
C16 H24B 3.2249 no 1_455
C17 H23B 3.4108 no .
C18 H23A 3.3510 no 2_656
C19 H16 3.4680 no 1_655
C19 H23A 3.2483 no 2_656
C20 H8B 3.2513 no 2_566
C20 H8C 3.1669 no 2_566
C20 H16 3.4224 no 1_655
C21 H6 3.1729 no 2_566
C21 H8B 3.1445 no 2_566
C21 H8C 3.0960 no 2_566
C22 H6 3.5614 no 2_566
C22 H23B 3.2258 no .
C24 H4 3.5313 no 2_666
C24 H20 3.4984 no .
C24 H24A 3.5065 no 2_765
H3 Cl2 3.3493 no 1_556
H3 Cl3 3.3260 no 2_656
H3 C8 3.5800 no 2_566
H3 H6 3.5965 no 2_566
H3 H8C 2.6715 no 2_566
H4 Cl5 3.1196 no 2_666
H4 C24 3.5313 no 2_666
H4 H8A 3.4479 no 1_655
H4 H8C 3.3239 no 2_566
H4 H20 2.8362 no 2_666
H4 H24A 3.1545 no 2_666
H6 Cl6 3.3617 no 1_456
H6 C2 3.5900 no 2_566
H6 C21 3.1729 no 2_566
H6 C22 3.5614 no 2_566
H6 H3 3.5965 no 2_566
H6 H21 2.7163 no 2_566
H6 H22 3.4513 no 2_566
H8A C8 3.2852 no 2_466
H8A H4 3.4479 no 1_455
H8A H8A 2.6520 no 2_466
H8A H8C 3.0339 no 2_466
H8A H19 3.2934 no 1_455
H8A H20 3.2691 no 2_566
H8A H23A 3.0392 no 2_556
H8B Cl4 3.2532 no 2_556
H8B Cl5 3.2087 no 2_566
H8B C20 3.2513 no 2_566
H8B C21 3.1445 no 2_566
H8B H20 2.9810 no 2_566
H8B H21 2.7647 no 2_566
H8B H23A 3.2839 no 2_556
H8C C3 2.9526 no 2_566
H8C C4 3.2540 no 2_566
H8C C20 3.1669 no 2_566
H8C C21 3.0960 no 2_566
H8C H3 2.6715 no 2_566
H8C H4 3.3239 no 2_566
H8C H8A 3.0339 no 2_466
H8C H20 3.2561 no 2_566
H8C H21 3.1288 no 2_566
H12A Cl4 3.5655 no 2_655
H12A H12B 3.0666 no 2_655
H12A H15 3.1720 no 1_655
H12A H23B 3.0785 no .
H12B Cl3 3.3734 no 2_655
H12B Cl4 3.3315 no 2_655
H12B C12 3.3372 no 2_655
H12B H12A 3.0666 no 2_655
H12B H12B 2.7249 no 2_655
H12B H15 3.5159 no 2_555
H12B H23B 3.4882 no .
H12C Cl4 3.2371 no 2_655
H12C Cl5 3.0641 no 2_665
H13 Cl3 3.1592 no 2_655
H13 H24A 3.5850 no 2_665
H15 Cl4 3.0227 no 2_555
H15 H12A 3.1720 no 1_455
H15 H12B 3.5159 no 2_555
H15 H24B 3.1052 no 1_455
H16 C19 3.4680 no 1_455
H16 C20 3.4224 no 1_455
H16 H24B 3.4097 no 1_455
H19 Cl1 3.3984 no 2_666
H19 O2 2.8674 no 1_655
H19 O3 2.3839 no 1_655
H19 O6 2.8190 no 1_655
H19 C1 3.3738 no 1_655
H19 H8A 3.2934 no 1_655
H19 H23A 2.7619 no 2_656
H20 Cl1 3.3039 no 2_666
H20 Cl5 2.9773 no .
H20 C4 3.5261 no 2_666
H20 C8 3.3541 no 2_566
H20 C24 3.4984 no .
H20 H4 2.8362 no 2_666
H20 H8A 3.2691 no 2_566
H20 H8B 2.9810 no 2_566
H20 H8C 3.2561 no 2_566
H20 H24B 3.0438 no .
H21 Cl5 3.4743 no .
H21 C8 3.3906 no 2_566
H21 H6 2.7163 no 2_566
H21 H8B 2.7647 no 2_566
H21 H8C 3.1288 no 2_566
H22 H6 3.4513 no 2_566
H22 H23B 2.7904 no .
H23A Ru1 3.5017 no .
H23A O2 2.5385 no 2_556
H23A O3 2.4568 no 2_556
H23A O4 3.3612 no .
H23A N1 2.9426 no .
H23A C1 3.4709 no 2_556
H23A C7 3.4590 no 2_556
H23A C8 3.1704 no 2_556
H23A C18 3.3510 no 2_656
H23A C19 3.2483 no 2_656
H23A H8A 3.0392 no 2_556
H23A H8B 3.2839 no 2_556
H23A H19 2.7619 no 2_656
H23B Ru1 3.5083 no .
H23B O3 3.1786 no 2_556
H23B O4 2.5466 no .
H23B O5 2.6602 no .
H23B N1 3.0300 no .
H23B C9 3.5338 no .
H23B C12 3.2928 no .
H23B C17 3.4108 no .
H23B C22 3.2258 no .
H23B H12A 3.0785 no .
H23B H12B 3.4882 no .
H23B H22 2.7904 no .
H24A Cl1 3.2761 no 2_666
H24A Cl6 3.3909 no 2_765
H24A C24 3.5065 no 2_765
H24A H4 3.1545 no 2_666
H24A H13 3.5850 no 2_665
H24A H24A 2.9149 no 2_765
H24B Cl1 3.1830 no 2_666
H24B C14 3.4358 no 1_655
H24B C15 3.0075 no 1_655
H24B C16 3.2249 no 1_655
H24B H15 3.1052 no 1_655
H24B H16 3.4097 no 1_655
H24B H20 3.0438 no .
