#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:32:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179484 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338169.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_4338169
loop_
_publ_author_name
'Nishio, Masaki'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Magnetic sponge phenomena associated with interchain dipole-dipole
 interactions in a series of ferrimagnetic chain compounds doped with
 minor diamagnetic species.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4716
_journal_page_last               4723
_journal_paper_doi               10.1021/ic500413j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H24 Cl4 N8 O12 Ru2 S2'
_chemical_formula_sum            'C44 H24 Cl4 N8 O12 Ru2 S2'
_chemical_formula_weight         1264.79
_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                114.00(3)
_cell_angle_beta                 94.84(5)
_cell_angle_gamma                93.09(5)
_cell_formula_units_Z            1
_cell_length_a                   10.544(11)
_cell_length_b                   10.858(9)
_cell_length_c                   11.739(10)
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.34
_cell_volume                     1218(2)
_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      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0342
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             628.00
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.890
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     287
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0915P)²+5.2401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                3117
_reflns_number_total             4180
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic500413j_si_002.cif
_cod_data_source_block           1-D_Ru-BTDA-TCNQ_1-dry_hm
_cod_depositor_comments          'Adding full bibliography for 4338169.cif.'
_cod_original_cell_volume        1217.7(19)
_cod_database_code               4338169
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 0.06507(5) 0.00427(7) 0.42773(5) 0.0308(3) Uani 1.0 2 d .
Cl1 Cl 0.5918(3) 0.4118(3) 1.1227(3) 0.0738(9) Uani 1.0 2 d .
Cl2 Cl -0.3550(3) 0.6723(3) 0.4587(2) 0.0498(6) Uani 1.0 2 d .
S1 S 0.41072(18) -0.1882(3) -0.32073(18) 0.0389(5) Uani 1.0 2 d .
O1 O 0.2134(5) 0.0816(6) 0.5661(5) 0.0307(10) Uani 1.0 2 d .
O2 O 0.0848(5) 0.0784(6) 0.7085(5) 0.0338(10) Uani 1.0 2 d .
O3 O 0.4601(5) 0.1348(6) 0.6501(6) 0.0411(11) Uani 1.0 2 d .
O4 O 0.0142(5) 0.1910(6) 0.4593(5) 0.0299(9) Uani 1.0 2 d .
O5 O -0.1157(5) 0.1831(6) 0.6000(5) 0.0306(10) Uani 1.0 2 d .
O6 O -0.2039(6) 0.4439(6) 0.7395(6) 0.0449(11) Uani 1.0 2 d .
N1 N 0.1729(5) 0.0102(7) 0.2706(6) 0.0286(11) Uani 1.0 2 d .
N2 N 0.0415(7) -0.1769(8) -0.1135(7) 0.0507(16) Uani 1.0 2 d .
N3 N 0.3228(6) -0.1457(7) -0.2065(6) 0.0370(10) Uani 1.0 2 d .
N4 N 0.5504(6) -0.1169(7) -0.2455(6) 0.0371(10) Uani 1.0 2 d .
C1 C 0.2026(7) -0.0078(8) 0.1740(7) 0.0321(11) Uani 1.0 2 d .
C2 C 0.2384(7) -0.0455(9) 0.0482(7) 0.0351(10) Uani 1.0 2 d .
C3 C 0.1311(8) -0.1168(9) -0.0453(8) 0.0390(13) Uani 1.0 2 d .
C4 C 0.3630(7) -0.0193(9) 0.0253(7) 0.0334(11) Uani 1.0 2 d .
C5 C 0.4016(7) -0.0714(9) -0.0990(7) 0.0349(10) Uani 1.0 2 d .
C6 C 0.5349(7) -0.0546(9) -0.1229(7) 0.0359(11) Uani 1.0 2 d .
C7 C 0.1936(7) 0.1079(8) 0.6797(8) 0.0335(9) Uani 1.0 2 d .
C8 C 0.2986(8) 0.1757(9) 0.7863(8) 0.0388(10) Uani 1.0 2 d .
C9 C 0.4287(8) 0.1926(9) 0.7680(8) 0.0399(10) Uani 1.0 2 d .
C10 C 0.5943(7) 0.1517(10) 0.6318(9) 0.0469(17) Uani 1.0 2 d .
C11 C 0.5187(8) 0.2664(9) 0.8750(8) 0.0429(12) Uani 1.0 2 d .
C12 C 0.4782(8) 0.3195(10) 0.9911(9) 0.0455(12) Uani 1.0 2 d .
C13 C 0.3519(8) 0.3027(10) 1.0134(9) 0.0472(12) Uani 1.0 2 d .
C14 C 0.2638(8) 0.2291(9) 0.9079(8) 0.0440(12) Uani 1.0 2 d .
C15 C -0.0723(7) 0.2404(8) 0.5313(7) 0.0315(9) Uani 1.0 2 d .
C16 C -0.1274(7) 0.3620(9) 0.5298(8) 0.0349(9) Uani 1.0 2 d .
C17 C -0.1970(8) 0.4521(9) 0.6245(8) 0.0395(10) Uani 1.0 2 d .
C18 C -0.0885(9) 0.4694(10) 0.8181(9) 0.0524(18) Uani 1.0 2 d .
C19 C -0.2645(8) 0.5487(9) 0.6037(8) 0.0400(11) Uani 1.0 2 d .
C20 C -0.2656(8) 0.5570(9) 0.4863(8) 0.0386(11) Uani 1.0 2 d .
C21 C -0.1906(7) 0.4781(9) 0.3966(8) 0.0368(11) Uani 1.0 2 d .
C22 C -0.1244(7) 0.3820(9) 0.4178(8) 0.0358(11) Uani 1.0 2 d .
H10A H 0.6156 0.2440 0.6397 0.0563 Uiso 1.0 2 calc R
H10B H 0.6085 0.0866 0.5480 0.0563 Uiso 1.0 2 calc R
H10C H 0.6487 0.1358 0.6955 0.0563 Uiso 1.0 2 calc R
H11 H 0.6065 0.2787 0.8657 0.0515 Uiso 1.0 2 calc R
H13 H 0.3271 0.3393 1.0958 0.0566 Uiso 1.0 2 calc R
H14 H 0.1770 0.2150 0.9194 0.0528 Uiso 1.0 2 calc R
H18A H -0.0294 0.4037 0.7750 0.0628 Uiso 1.0 2 calc R
H18B H -0.1053 0.4610 0.8956 0.0628 Uiso 1.0 2 calc R
H18C H -0.0503 0.5612 0.8385 0.0628 Uiso 1.0 2 calc R
H19 H -0.3094 0.6085 0.6674 0.0480 Uiso 1.0 2 calc R
H21 H -0.1852 0.4906 0.3216 0.0441 Uiso 1.0 2 calc R
H22 H -0.0751 0.3273 0.3554 0.0430 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)
;
N N 0.0061 0.0033
;
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)
;
Cl Cl 0.1484 0.1585
;
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)
;
S S 0.1246 0.1234
;
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 89.41(18) yes 2_556 .
Ru1 Ru1 O2 89.20(18) yes 2_556 2_556
Ru1 Ru1 O4 89.27(17) yes 2_556 .
Ru1 Ru1 O5 89.59(17) yes 2_556 2_556
Ru1 Ru1 N1 173.50(15) yes 2_556 .
O1 Ru1 O2 177.9(3) yes . 2_556
O1 Ru1 O4 91.7(2) yes . .
O1 Ru1 O5 87.6(2) yes . 2_556
O1 Ru1 N1 96.8(3) yes . .
O2 Ru1 O4 89.8(3) yes 2_556 .
O2 Ru1 O5 90.8(3) yes 2_556 2_556
O2 Ru1 N1 84.6(3) yes 2_556 .
O4 Ru1 O5 178.7(3) yes . 2_556
O4 Ru1 N1 88.7(3) yes . .
O5 Ru1 N1 92.5(3) yes 2_556 .
N3 S1 N4 101.1(4) yes . .
Ru1 O1 C7 119.3(5) yes . .
Ru1 O2 C7 119.6(5) yes 2_556 .
C9 O3 C10 117.7(6) yes . .
Ru1 O4 C15 120.0(6) yes . .
Ru1 O5 C15 118.6(5) yes 2_556 .
C17 O6 C18 116.9(7) yes . .
Ru1 N1 C1 163.4(5) yes . .
S1 N3 C5 106.9(5) yes . .
S1 N4 C6 107.1(6) yes . .
N1 C1 C2 174.1(10) yes . .
C1 C2 C3 110.9(7) yes . .
C1 C2 C4 122.7(6) yes . .
C3 C2 C4 126.4(8) yes . .
N2 C3 C2 174.7(11) yes . .
C2 C4 C5 122.4(6) yes . .
C2 C4 C6 123.6(7) yes . 2_655
C5 C4 C6 114.0(7) yes . 2_655
N3 C5 C4 125.0(7) yes . .
N3 C5 C6 112.3(7) yes . .
C4 C5 C6 122.7(6) yes . .
N4 C6 C4 124.0(7) yes . 2_655
N4 C6 C5 112.7(6) yes . .
C4 C6 C5 123.3(7) yes 2_655 .
O1 C7 O2 122.4(6) yes . .
O1 C7 C8 120.8(7) yes . .
O2 C7 C8 116.7(8) yes . .
C7 C8 C9 123.1(8) yes . .
C7 C8 C14 117.5(7) yes . .
C9 C8 C14 119.4(7) yes . .
O3 C9 C8 117.9(7) yes . .
O3 C9 C11 123.8(8) yes . .
C8 C9 C11 118.3(8) yes . .
C9 C11 C12 119.6(8) yes . .
Cl1 C12 C11 118.7(7) yes . .
Cl1 C12 C13 117.4(7) yes . .
C11 C12 C13 123.9(8) yes . .
C12 C13 C14 116.4(9) yes . .
C8 C14 C13 122.5(8) yes . .
O4 C15 O5 121.9(8) yes . .
O4 C15 C16 118.1(9) yes . .
O5 C15 C16 119.9(7) yes . .
C15 C16 C17 125.9(9) yes . .
C15 C16 C22 116.7(7) yes . .
C17 C16 C22 117.0(9) yes . .
O6 C17 C16 122.0(9) yes . .
O6 C17 C19 116.9(7) yes . .
C16 C17 C19 121.1(9) yes . .
C17 C19 C20 119.1(8) yes . .
Cl2 C20 C19 118.9(6) yes . .
Cl2 C20 C21 120.3(8) yes . .
C19 C20 C21 120.7(9) yes . .
C20 C21 C22 119.5(9) yes . .
C16 C22 C21 122.2(8) yes . .
O3 C10 H10A 109.473 no . .
O3 C10 H10B 109.469 no . .
O3 C10 H10C 109.471 no . .
H10A C10 H10B 109.471 no . .
H10A C10 H10C 109.470 no . .
H10B C10 H10C 109.474 no . .
C9 C11 H11 120.217 no . .
C12 C11 H11 120.210 no . .
C12 C13 H13 121.821 no . .
C14 C13 H13 121.823 no . .
C8 C14 H14 118.769 no . .
C13 C14 H14 118.773 no . .
O6 C18 H18A 109.471 no . .
O6 C18 H18B 109.470 no . .
O6 C18 H18C 109.476 no . .
H18A C18 H18B 109.470 no . .
H18A C18 H18C 109.471 no . .
H18B C18 H18C 109.468 no . .
C17 C19 H19 120.434 no . .
C20 C19 H19 120.436 no . .
C20 C21 H21 120.253 no . .
C22 C21 H21 120.254 no . .
C16 C22 H22 118.916 no . .
C21 C22 H22 118.918 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 2.2974(19) yes 2_556
Ru1 O1 2.028(5) yes .
Ru1 O2 2.028(5) yes 2_556
Ru1 O4 2.019(6) yes .
Ru1 O5 2.034(6) yes 2_556
Ru1 N1 2.268(7) yes .
Cl1 C12 1.768(9) yes .
Cl2 C20 1.722(11) yes .
S1 N3 1.620(7) yes .
S1 N4 1.628(6) yes .
O1 C7 1.284(11) yes .
O2 C7 1.282(10) yes .
O3 C9 1.345(11) yes .
O3 C10 1.462(10) yes .
O4 C15 1.284(9) yes .
O5 C15 1.298(12) yes .
O6 C17 1.395(12) yes .
O6 C18 1.406(11) yes .
N1 C1 1.143(11) yes .
N2 C3 1.158(10) yes .
N3 C5 1.363(9) yes .
N4 C6 1.348(10) yes .
C1 C2 1.453(12) yes .
C2 C3 1.445(10) yes .
C2 C4 1.401(11) yes .
C4 C5 1.438(11) yes .
C4 C6 1.438(10) yes 2_655
C5 C6 1.472(11) yes .
C7 C8 1.504(10) yes .
C8 C9 1.420(12) yes .
C8 C14 1.395(12) yes .
C9 C11 1.420(11) yes .
C11 C12 1.363(13) yes .
C12 C13 1.395(13) yes .
C13 C14 1.399(11) yes .
C15 C16 1.477(13) yes .
C16 C17 1.436(11) yes .
C16 C22 1.419(14) yes .
C17 C19 1.389(14) yes .
C19 C20 1.417(14) yes .
C20 C21 1.395(11) yes .
C21 C22 1.378(14) yes .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C11 H11 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C18 H18A 0.980 no .
C18 H18B 0.980 no .
C18 H18C 0.980 no .
C19 H19 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 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
O1 O3 2.648(7) no .
O1 C9 2.949(9) no .
O1 C15 3.413(10) no 2_556
O2 C14 2.743(9) no .
O2 C15 3.587(12) no .
O2 C15 3.448(9) no 2_556
O3 C7 2.874(10) no .
O4 C7 3.514(11) no .
O4 C7 3.509(9) no 2_556
O4 C22 2.775(12) no .
O5 O6 2.886(8) no .
O5 C7 3.545(10) no .
O5 C7 3.503(8) no 2_556
O5 C17 2.995(12) no .
O5 C18 3.099(10) no .
O6 C15 3.047(9) no .
N1 N4 3.162(10) no 2_655
N1 C3 3.369(11) no .
N1 C4 3.565(11) no .
N2 N3 3.293(11) no .
N2 C1 3.362(10) no .
N3 C2 2.970(11) no .
N3 C3 2.827(11) no .
N4 C1 2.766(10) no 2_655
N4 C2 2.970(9) no 2_655
C1 C6 2.982(12) no 2_655
C3 C5 3.030(12) no .
C4 C4 3.038(11) no 2_655
C5 C5 2.832(10) no 2_655
C6 C6 2.818(11) no 2_655
C8 C12 2.768(11) no .
C9 C13 2.843(13) no .
C10 C11 2.817(13) no .
C11 C14 2.779(13) no .
C15 C18 3.298(11) no .
C16 C18 3.080(13) no .
C16 C20 2.821(14) no .
C17 C21 2.809(14) no .
C18 C19 3.416(15) no .
C19 C22 2.801(11) no .
Cl1 N3 3.545(10) no 2_656
Cl1 C5 3.598(11) no 2_656
Cl1 C21 3.580(9) no 1_656
Cl2 O1 3.119(7) no 2_566
Cl2 O3 3.071(8) no 2_566
Cl2 N4 3.557(7) no 1_466
Cl2 C9 3.576(12) no 2_566
Cl2 C10 3.586(11) no 2_566
S1 C16 3.591(8) no 2_555
S1 C21 3.560(9) no 2_555
S1 C22 3.409(9) no 2_555
O1 Cl2 3.119(7) no 2_566
O1 C10 3.534(10) no 2_656
O3 Cl2 3.071(8) no 2_566
O3 N4 3.562(12) no 1_556
O3 C10 3.475(10) no 2_656
O4 C20 3.526(11) no 2_566
O5 C10 3.129(10) no 1_455
O6 C10 3.428(11) no 1_455
N1 C10 3.472(13) no 2_656
N2 C1 3.544(13) no 2_555
N2 C22 3.571(11) no 2_555
N3 Cl1 3.545(10) no 2_656
N3 C8 3.548(14) no 1_554
N3 C21 3.512(10) no 2_555
N3 C22 3.237(9) no 2_555
N4 Cl2 3.557(7) no 1_644
N4 O3 3.562(12) no 1_554
C1 N2 3.544(13) no 2_555
C4 C11 3.577(15) no 2_656
C4 C13 3.563(15) no 1_554
C5 Cl1 3.598(11) no 2_656
C6 C11 3.509(15) no 1_554
C8 N3 3.548(14) no 1_556
C9 Cl2 3.576(12) no 2_566
C10 Cl2 3.586(11) no 2_566
C10 O1 3.534(10) no 2_656
C10 O3 3.475(10) no 2_656
C10 O5 3.129(10) no 1_655
C10 O6 3.428(11) no 1_655
C10 N1 3.472(13) no 2_656
C11 C4 3.577(15) no 2_656
C11 C6 3.509(15) no 1_556
C13 C4 3.563(15) no 1_556
C16 S1 3.591(8) no 2_555
C16 C21 3.559(11) no 2_566
C16 C22 3.563(12) no 2_566
C20 O4 3.526(11) no 2_566
C21 Cl1 3.580(9) no 1_454
C21 S1 3.560(9) no 2_555
C21 N3 3.512(10) no 2_555
C21 C16 3.559(11) no 2_566
C22 S1 3.409(9) no 2_555
C22 N2 3.571(11) no 2_555
C22 N3 3.237(9) no 2_555
C22 C16 3.563(12) no 2_566
C22 C22 3.402(11) no 2_566
Cl1 H11 2.7880 no .
Cl1 H13 2.8141 no .
Cl2 H19 2.8162 no .
Cl2 H21 2.8240 no .
S1 H10A 3.5251 no 2_655
S1 H10B 3.2719 no 2_655
O2 H14 2.3932 no .
O2 H18A 3.5926 no .
O3 H11 2.6631 no .
O4 H18A 3.5667 no .
O4 H22 2.4472 no .
O5 H18A 2.4965 no .
O5 H18B 3.5415 no .
O6 H19 2.5372 no .
N2 H14 3.4952 no 2_556
C7 H14 2.5970 no .
C8 H11 3.3026 no .
C8 H13 3.3097 no .
C9 H10A 2.7439 no .
C9 H10B 3.1979 no .
C9 H10C 2.5581 no .
C9 H14 3.2836 no .
C10 H11 2.5092 no .
C11 H10A 2.9477 no .
C11 H10C 2.5684 no .
C11 H13 3.2884 no .
C12 H14 3.2353 no .
C13 H11 3.2826 no .
C15 H18A 2.6648 no .
C15 H22 2.5951 no .
C16 H18A 2.8194 no .
C16 H18C 3.3785 no .
C16 H19 3.3198 no .
C16 H21 3.3034 no .
C17 H18A 2.6169 no .
C17 H18B 3.2077 no .
C17 H18C 2.6143 no .
C17 H22 3.2954 no .
C18 H19 3.5634 no .
C19 H18C 3.3664 no .
C19 H21 3.3006 no .
C20 H22 3.2495 no .
C21 H19 3.2988 no .
H10A H11 2.5344 no .
H10B H11 3.4564 no .
H10C H11 2.0734 no .
H13 H14 2.3573 no .
H18C H19 3.4396 no .
H21 H22 2.3163 no .
Ru1 H10C 3.5993 no 2_656
Cl1 H21 2.9910 no 1_656
Cl2 H10A 3.2085 no 2_566
O1 H10B 2.7316 no 2_656
O1 H10C 3.5131 no 2_656
O3 H10B 2.5870 no 2_656
O5 H10A 2.9759 no 1_455
O5 H10B 2.9637 no 1_455
O5 H10C 2.9139 no 1_455
O6 H10A 2.6106 no 1_455
O6 H10C 3.4305 no 1_455
O6 H11 3.4186 no 1_455
O6 H13 2.8324 no 2_567
N1 H10B 3.4939 no 2_656
N1 H10C 2.6305 no 2_656
N2 H18C 2.7657 no 1_544
N2 H22 2.7052 no 2_555
N3 H21 3.5948 no 2_555
N3 H22 3.1038 no 2_555
N4 H10C 3.2326 no 1_554
N4 H19 3.2195 no 1_644
C1 H10C 2.8806 no 2_656
C1 H11 3.5492 no 2_656
C2 H11 3.5147 no 2_656
C3 H18C 3.5638 no 1_544
C3 H22 3.3981 no 2_555
C4 H11 3.5546 no 2_656
C7 H10B 3.5764 no 2_656
C10 H10B 3.1497 no 2_656
C13 H19 3.5443 no 2_567
C16 H10A 3.4945 no 1_455
C16 H21 3.5578 no 2_566
C16 H22 3.5775 no 2_566
C17 H10A 2.9907 no 1_455
C17 H13 3.5832 no 2_567
C17 H22 3.5660 no 2_566
C18 H13 3.3094 no 2_567
C18 H18B 3.5568 no 2_567
C18 H21 3.5281 no 2_566
C19 H13 3.3687 no 2_567
H10A Cl2 3.2085 no 2_566
H10A O5 2.9759 no 1_655
H10A O6 2.6106 no 1_655
H10A C16 3.4945 no 1_655
H10A C17 2.9907 no 1_655
H10B O1 2.7316 no 2_656
H10B O3 2.5870 no 2_656
H10B O5 2.9637 no 1_655
H10B N1 3.4939 no 2_656
H10B C7 3.5764 no 2_656
H10B C10 3.1497 no 2_656
H10B H10B 2.7233 no 2_656
H10C Ru1 3.5993 no 2_656
H10C O1 3.5131 no 2_656
H10C O5 2.9139 no 1_655
H10C O6 3.4305 no 1_655
H10C N1 2.6305 no 2_656
H10C N4 3.2326 no 1_556
H10C C1 2.8806 no 2_656
H11 O6 3.4186 no 1_655
H11 C1 3.5492 no 2_656
H11 C2 3.5147 no 2_656
H11 C4 3.5546 no 2_656
H11 H18B 3.4472 no 1_655
H13 O6 2.8324 no 2_567
H13 C17 3.5832 no 2_567
H13 C18 3.3094 no 2_567
H13 C19 3.3687 no 2_567
H13 H18B 3.2536 no 2_567
H13 H18C 3.2132 no 2_567
H13 H19 2.6272 no 2_567
H14 H18B 3.4657 no 2_567
H14 H18C 3.3373 no 2_567
H18A H21 2.9890 no 2_566
H18B C18 3.5568 no 2_567
H18B H11 3.4472 no 1_455
H18B H13 3.2536 no 2_567
H18B H14 3.4657 no 2_567
H18B H18B 2.9748 no 2_567
H18B H18C 3.5047 no 2_567
H18C N2 2.7657 no 1_566
H18C C3 3.5638 no 1_566
H18C H13 3.2132 no 2_567
H18C H14 3.3373 no 2_567
H18C H18B 3.5047 no 2_567
H18C H21 3.1766 no 2_566
H18C H22 3.3127 no 2_566
H19 N4 3.2195 no 1_466
H19 C13 3.5443 no 2_567
H19 H13 2.6272 no 2_567
H21 Cl1 2.9910 no 1_454
H21 N3 3.5948 no 2_555
H21 C16 3.5578 no 2_566
H21 C18 3.5281 no 2_566
H21 H18A 2.9890 no 2_566
H21 H18C 3.1766 no 2_566
H22 N2 2.7052 no 2_555
H22 N3 3.1038 no 2_555
H22 C3 3.3981 no 2_555
H22 C16 3.5775 no 2_566
H22 C17 3.5660 no 2_566
H22 H18C 3.3127 no 2_566
