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#$Date: 2021-07-05 20:42:38 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707429.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_7707429
loop_
_publ_author_name
'Mészáros, János P'
'Pape, Veronika F. S.'
'Szakács, Gergely'
'Németi, Gábor'
'Dénes, Márk'
'Holczbauer, Tamás'
'May, Nóra V'
'Enyedy, Éva A'
_publ_section_title
;
 Half-sandwich organometallic Ru and Rh complexes of (N,N) donor
 compounds: effect of ligand methylation on solution speciation and
 anticancer activity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8218
_journal_page_last               8231
_journal_paper_doi               10.1039/d1dt00808k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C21 H20 Cl N2 Ru, 2(C H4 O), Cl'
_chemical_formula_sum            'C23 H28 Cl2 N2 O2 Ru'
_chemical_formula_weight         536.44
_chemical_name_systematic
'Chloro-(η6-toluene)-( 2,9-dimethyl-1,10-phenanthroline )- rutenium(II) chloride dimethanol solvate''
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.267(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2258(5)
_cell_length_b                   12.7669(6)
_cell_length_c                   16.5508(8)
_cell_measurement_reflns_used    39251
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      3.045
_cell_volume                     2252.5(2)
_computing_cell_refinement
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_collection
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction
'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      126(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.044
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+4.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4347
_reflns_number_total             5139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00808k2.cif
_cod_data_source_block           IV_RutolneoCl_Cl_2CH3OH
_cod_depositor_comments
'Adding full bibliography for 7707424--7707429.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707429
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58864(3) -0.04124(2) 0.23611(2) 0.01771(8) Uani 1 1 d . . . . .
Cl1 Cl 0.61269(8) 0.12027(7) 0.16908(6) 0.02532(19) Uani 1 1 d . . . . .
N1 N 0.6864(3) 0.0342(2) 0.35188(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.4401(2) 0.0297(2) 0.27065(16) 0.0178(6) Uani 1 1 d . . . . .
C10 C 0.3183(3) 0.0374(3) 0.2255(2) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.6534(3) 0.1093(3) 0.4788(2) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.2746(3) 0.0152(3) 0.1320(2) 0.0296(9) Uani 1 1 d . . . . .
H14A H 0.344874 0.017700 0.110728 0.044 Uiso 1 1 calc R U . . .
H14B H 0.213894 0.066829 0.103341 0.044 Uiso 1 1 calc R U . . .
H14C H 0.237131 -0.053093 0.122085 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4404(4) 0.1365(3) 0.4804(2) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.384513 0.157067 0.508649 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3937(3) 0.0989(3) 0.3951(2) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.8104(3) 0.0486(3) 0.3869(2) 0.0246(7) Uani 1 1 d . . . . .
C11 C 0.4774(3) 0.0639(2) 0.3539(2) 0.0186(7) Uani 1 1 d . . . . .
C5 C 0.5656(4) 0.1426(3) 0.5205(2) 0.0253(8) Uani 1 1 d . . . . .
H5 H 0.594864 0.168568 0.575711 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8985(3) 0.0218(3) 0.3382(3) 0.0319(9) Uani 1 1 d . . . . .
H13A H 0.919152 -0.051288 0.345060 0.048 Uiso 1 1 calc R U . . .
H13B H 0.973629 0.062718 0.359261 0.048 Uiso 1 1 calc R U . . .
H13C H 0.859048 0.036922 0.278960 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7841(4) 0.1190(3) 0.5155(2) 0.0292(8) Uani 1 1 d . . . . .
H3 H 0.818176 0.144570 0.570524 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6089(3) 0.0676(2) 0.3965(2) 0.0187(7) Uani 1 1 d . . . . .
C8 C 0.2650(3) 0.0977(3) 0.3481(2) 0.0249(8) Uani 1 1 d . . . . .
H8 H 0.205296 0.116346 0.373712 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2294(3) 0.0689(3) 0.2647(2) 0.0246(8) Uani 1 1 d . . . . .
H9 H 0.144744 0.069941 0.233110 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7238(4) -0.1443(3) 0.2015(2) 0.0267(8) Uani 1 1 d . . . . .
H16 H 0.804742 -0.130205 0.200831 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7042(4) -0.1800(3) 0.2770(2) 0.0304(9) Uani 1 1 d . . . . .
H17 H 0.772464 -0.188532 0.325933 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6426(4) -0.0888(3) 0.0478(2) 0.0306(9) Uani 1 1 d . . . . .
H21A H 0.563470 -0.080632 0.004004 0.046 Uiso 1 1 calc R U . . .
H21B H 0.693915 -0.137225 0.029098 0.046 Uiso 1 1 calc R U . . .
H21C H 0.684196 -0.022180 0.059544 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6212(3) -0.1298(3) 0.1270(2) 0.0237(8) Uani 1 1 d . . . . .
C20 C 0.4988(4) -0.1503(3) 0.1297(2) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.430228 -0.140520 0.081206 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8598(3) 0.0904(3) 0.4693(2) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.946125 0.098682 0.492671 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4803(4) -0.1857(3) 0.2059(3) 0.0301(9) Uani 1 1 d . . . . .
H19 H 0.399326 -0.197716 0.207452 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5829(4) -0.2028(3) 0.2792(3) 0.0315(9) Uani 1 1 d . . . . .
H18 H 0.570674 -0.228862 0.328478 0.038 Uiso 1 1 calc R U . . .
O1 O 0.9936(3) 0.2021(3) 0.1197(2) 0.0477(8) Uani 1 1 d . . . . .
C22 C 0.9068(5) 0.1249(4) 0.0797(4) 0.0580(14) Uani 1 1 d . . . . .
H22A H 0.949935 0.059964 0.079484 0.087 Uiso 1 1 calc R U . . .
H22B H 0.863853 0.145723 0.022177 0.087 Uiso 1 1 calc R U . . .
H22C H 0.847152 0.115875 0.109872 0.087 Uiso 1 1 calc R U . . .
Cl2 Cl 0.14216(9) 0.27502(9) 0.00222(7) 0.0373(2) Uani 1 1 d . . . . .
C23 C -0.0893(6) 0.1978(5) -0.2139(4) 0.0740(18) Uani 1 1 d D . . . .
H23A H -0.134617 0.242044 -0.186829 0.111 Uiso 1 1 calc R U . A 1
H23B H -0.147496 0.156860 -0.257281 0.111 Uiso 1 1 calc R U . A 1
H23C H -0.039737 0.240203 -0.239012 0.111 Uiso 1 1 calc R U . A 1
O2A O -0.0074(5) 0.1282(4) -0.1508(3) 0.0635(18) Uani 0.784(10) 1 d . . P B 1
O2B O -0.1180(19) 0.1975(17) -0.1388(9) 0.073(8) Uani 0.216(10) 1 d D . P B 2
H2B H -0.085409 0.146533 -0.110261 0.110 Uiso 0.216(10) 1 calc R U P B 2
H2A H 0.026(9) 0.175(8) -0.099(6) 0.110 Uiso 0.784(10) 1 d . U P B 1
H1O H 1.037(5) 0.223(5) 0.081(4) 0.077(19) Uiso 1 1 d . . . . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N2 77.94(10) . . ?
N1 Ru1 C17 89.95(13) . . ?
N2 Ru1 C17 134.79(13) . . ?
N1 Ru1 C19 133.32(13) . . ?
N2 Ru1 C19 89.64(13) . . ?
C17 Ru1 C19 67.53(15) . . ?
N1 Ru1 C18 101.16(13) . . ?
N2 Ru1 C18 101.99(13) . . ?
C17 Ru1 C18 37.54(15) . . ?
C19 Ru1 C18 37.47(15) . . ?
N1 Ru1 C16 107.53(12) . . ?
N2 Ru1 C16 168.69(13) . . ?
C17 Ru1 C16 37.48(14) . . ?
C19 Ru1 C16 79.42(15) . . ?
C18 Ru1 C16 67.50(15) . . ?
N1 Ru1 C20 168.28(12) . . ?
N2 Ru1 C20 106.29(12) . . ?
C17 Ru1 C20 79.33(14) . . ?
C19 Ru1 C20 37.50(14) . . ?
C18 Ru1 C20 67.41(14) . . ?
C16 Ru1 C20 66.45(14) . . ?
N1 Ru1 C15 141.66(12) . . ?
N2 Ru1 C15 139.99(12) . . ?
C17 Ru1 C15 67.08(14) . . ?
C19 Ru1 C15 67.10(14) . . ?
C18 Ru1 C15 79.48(14) . . ?
C16 Ru1 C15 36.80(13) . . ?
C20 Ru1 C15 36.75(13) . . ?
N1 Ru1 Cl1 85.75(8) . . ?
N2 Ru1 Cl1 88.26(8) . . ?
C17 Ru1 Cl1 134.61(11) . . ?
C19 Ru1 Cl1 139.27(11) . . ?
C18 Ru1 Cl1 168.59(10) . . ?
C16 Ru1 Cl1 101.87(10) . . ?
C20 Ru1 Cl1 105.13(10) . . ?
C15 Ru1 Cl1 89.46(9) . . ?
C1 N1 C12 118.1(3) . . ?
C1 N1 Ru1 128.8(2) . . ?
C12 N1 Ru1 113.0(2) . . ?
C10 N2 C11 118.0(3) . . ?
C10 N2 Ru1 129.1(2) . . ?
C11 N2 Ru1 112.7(2) . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C14 120.5(3) . . ?
C9 C10 C14 118.7(3) . . ?
C12 C4 C3 117.3(3) . . ?
C12 C4 C5 119.5(3) . . ?
C3 C4 C5 123.2(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C11 C7 C8 117.2(3) . . ?
C11 C7 C6 119.8(3) . . ?
C8 C7 C6 123.0(3) . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 C13 120.4(3) . . ?
C2 C1 C13 118.9(3) . . ?
N2 C11 C7 123.3(3) . . ?
N2 C11 C12 116.7(3) . . ?
C7 C11 C12 120.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
N1 C12 C4 123.2(3) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 119.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 Ru1 69.7(2) . . ?
C15 C16 Ru1 73.2(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Ru1 C16 H16 129.8 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 Ru1 71.8(2) . . ?
C16 C17 Ru1 72.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
Ru1 C17 H17 127.9 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 C21 119.9(3) . . ?
C20 C15 C21 121.1(3) . . ?
C16 C15 Ru1 70.0(2) . . ?
C20 C15 Ru1 70.39(19) . . ?
C21 C15 Ru1 129.5(3) . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 Ru1 72.9(2) . . ?
C19 C20 Ru1 69.5(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
Ru1 C20 H20 130.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 Ru1 71.7(2) . . ?
C20 C19 Ru1 73.0(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
Ru1 C19 H19 127.8 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 Ru1 70.9(2) . . ?
C17 C18 Ru1 70.6(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
Ru1 C18 H18 130.5 . . ?
C22 O1 H1O 108(4) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2A C23 H23A 109.5 . . ?
O2A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 O2A H2A 103(5) . . ?
C23 O2B H2B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.118(3) . ?
Ru1 N2 2.127(3) . ?
Ru1 C17 2.175(4) . ?
Ru1 C19 2.179(4) . ?
Ru1 C18 2.190(4) . ?
Ru1 C16 2.215(4) . ?
Ru1 C20 2.224(3) . ?
Ru1 C15 2.256(3) . ?
Ru1 Cl1 2.3965(9) . ?
N1 C1 1.342(4) . ?
N1 C12 1.374(4) . ?
N2 C10 1.341(4) . ?
N2 C11 1.379(4) . ?
C10 C9 1.409(5) . ?
C10 C14 1.496(5) . ?
C4 C12 1.400(5) . ?
C4 C3 1.407(5) . ?
C4 C5 1.434(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 C5 1.356(5) . ?
C6 C7 1.426(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.397(5) . ?
C7 C8 1.409(5) . ?
C1 C2 1.406(5) . ?
C1 C13 1.498(5) . ?
C11 C12 1.423(5) . ?
C5 H5 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 C2 1.359(5) . ?
C3 H3 0.9300 . ?
C8 C9 1.361(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C16 C17 1.411(5) . ?
C16 C15 1.411(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(6) . ?
C17 H17 0.9300 . ?
C21 C15 1.499(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 C20 1.412(5) . ?
C20 C19 1.416(5) . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C19 C18 1.403(6) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
O1 C22 1.398(6) . ?
O1 H1O 0.95(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O2B 1.377(9) . ?
C23 O2A 1.456(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O2A H2A 1.02(10) . ?
O2B H2B 0.8200 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 C10 C9 -6.8(5) . . . . ?
Ru1 N2 C10 C9 167.4(3) . . . . ?
C11 N2 C10 C14 171.7(3) . . . . ?
Ru1 N2 C10 C14 -14.0(5) . . . . ?
C5 C6 C7 C11 2.6(5) . . . . ?
C5 C6 C7 C8 -175.4(3) . . . . ?
C12 N1 C1 C2 4.0(5) . . . . ?
Ru1 N1 C1 C2 -172.8(3) . . . . ?
C12 N1 C1 C13 -174.9(3) . . . . ?
Ru1 N1 C1 C13 8.2(5) . . . . ?
C10 N2 C11 C7 4.9(5) . . . . ?
Ru1 N2 C11 C7 -170.3(3) . . . . ?
C10 N2 C11 C12 -172.0(3) . . . . ?
Ru1 N2 C11 C12 12.9(4) . . . . ?
C8 C7 C11 N2 0.4(5) . . . . ?
C6 C7 C11 N2 -177.8(3) . . . . ?
C8 C7 C11 C12 177.2(3) . . . . ?
C6 C7 C11 C12 -1.0(5) . . . . ?
C7 C6 C5 C4 -1.3(5) . . . . ?
C12 C4 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 C6 176.5(4) . . . . ?
C12 C4 C3 C2 1.6(5) . . . . ?
C5 C4 C3 C2 -176.5(4) . . . . ?
C1 N1 C12 C4 -4.4(5) . . . . ?
Ru1 N1 C12 C4 172.9(3) . . . . ?
C1 N1 C12 C11 172.2(3) . . . . ?
Ru1 N1 C12 C11 -10.5(4) . . . . ?
C3 C4 C12 N1 1.5(5) . . . . ?
C5 C4 C12 N1 179.8(3) . . . . ?
C3 C4 C12 C11 -175.0(3) . . . . ?
C5 C4 C12 C11 3.3(5) . . . . ?
N2 C11 C12 N1 -1.7(4) . . . . ?
C7 C11 C12 N1 -178.6(3) . . . . ?
N2 C11 C12 C4 175.0(3) . . . . ?
C7 C11 C12 C4 -1.9(5) . . . . ?
C11 C7 C8 C9 -3.7(5) . . . . ?
C6 C7 C8 C9 174.4(3) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
N2 C10 C9 C8 3.6(6) . . . . ?
C14 C10 C9 C8 -175.0(4) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
Ru1 C16 C17 C18 55.7(3) . . . . ?
C15 C16 C17 Ru1 -55.0(3) . . . . ?
C17 C16 C15 C20 0.8(5) . . . . ?
Ru1 C16 C15 C20 -52.5(3) . . . . ?
C17 C16 C15 C21 178.2(3) . . . . ?
Ru1 C16 C15 C21 124.8(3) . . . . ?
C17 C16 C15 Ru1 53.4(3) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
C21 C15 C20 C19 -177.9(3) . . . . ?
Ru1 C15 C20 C19 -52.9(3) . . . . ?
C16 C15 C20 Ru1 52.3(3) . . . . ?
C21 C15 C20 Ru1 -125.0(3) . . . . ?
C4 C3 C2 C1 -2.0(6) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
C13 C1 C2 C3 178.0(4) . . . . ?
C15 C20 C19 C18 -1.2(5) . . . . ?
Ru1 C20 C19 C18 -55.7(3) . . . . ?
C15 C20 C19 Ru1 54.5(3) . . . . ?
C20 C19 C18 C17 2.7(5) . . . . ?
Ru1 C19 C18 C17 -53.5(3) . . . . ?
C20 C19 C18 Ru1 56.3(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
Ru1 C17 C18 C19 53.6(3) . . . . ?
C16 C17 C18 Ru1 -56.1(3) . . . . ?
