#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:11:27 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304742 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720428.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_7720428
loop_
_publ_author_name
'Rosner, Alexander'
'Geisler, Heiko'
'Hejl, Michaela'
'Gradl, Mathias'
'Legin, Anton A.'
'Prado-Roller, Alexander'
'Jakupec, Michael A.'
'Heffeter, Petra'
'Berger, Walter'
'Keppler, Bernhard K.'
'Kandioller, Wolfgang'
_publ_section_title
;
 Naphthoquinone-derived tridentate Ru(II) and Os(II) organometallics with
 exceptional cytotoxicity: synthesis, characterization, stability in
 aqueous solution and biological in vitro evaluation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2254
_journal_page_last               2268
_journal_paper_doi               10.1039/d5dt01649e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '1(C29 H34 N2 O3 Ru)'
_chemical_formula_sum            'C29 H34 N2 O3 Ru'
_chemical_formula_weight         559.65
_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     dual
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                70.962(2)
_cell_angle_beta                 81.738(3)
_cell_angle_gamma                70.666(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4670(4)
_cell_length_b                   14.7959(5)
_cell_length_c                   15.8824(5)
_cell_measurement_reflns_used    118326
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      1.36
_cell_volume                     2611.15(15)
_computing_cell_refinement       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)'
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.528
_diffrn_source                   'Axo Mo'
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8768
_reflns_number_total             15110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01649e2.cif
_cod_data_source_block           alro156
_cod_database_code               7720428
_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.
;
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Ru1A Ru 0.47338(2) 0.37998(2) 0.73924(2) 0.03198(7) Uani 1 1 d . . . . .
O1A O 0.18496(16) 0.14484(14) 1.04642(12) 0.0493(5) Uani 1 1 d . . . . .
O2A O 0.35240(15) 0.30272(14) 0.77963(11) 0.0399(5) Uani 1 1 d . . . . .
O3A O 0.43793(15) 0.37743(14) 0.87070(11) 0.0419(5) Uani 1 1 d . . . . .
N1A N 0.54167(17) 0.21061(16) 0.89302(13) 0.0360(5) Uani 1 1 d . . . . .
N2A N 0.58207(17) 0.24230(15) 0.80832(13) 0.0328(5) Uani 1 1 d . . . . .
C1A C 0.5601(2) 0.49397(19) 0.68506(19) 0.0421(7) Uani 1 1 d . . . . .
C2A C 0.5992(2) 0.42073(18) 0.63896(18) 0.0428(8) Uani 1 1 d . . . . .
H2A H 0.678505 0.387579 0.635070 0.051 Uiso 1 1 calc R U . . .
C3A C 0.5242(3) 0.3960(2) 0.59909(17) 0.0468(8) Uani 1 1 d . . . . .
H3A H 0.553369 0.348452 0.566778 0.056 Uiso 1 1 calc R U . . .
C4A C 0.4074(3) 0.4404(2) 0.60635(19) 0.0531(8) Uani 1 1 d . . . . .
C5A C 0.3674(3) 0.5144(2) 0.65142(19) 0.0535(9) Uani 1 1 d . . . . .
H5A H 0.288086 0.547242 0.655386 0.064 Uiso 1 1 calc R U . . .
C6A C 0.4419(3) 0.53965(19) 0.68970(18) 0.0480(8) Uani 1 1 d . . . . .
H6A H 0.412348 0.589146 0.719933 0.058 Uiso 1 1 calc R U . . .
C7A C 0.6405(3) 0.5208(2) 0.7294(3) 0.0679(10) Uani 1 1 d . . . . .
H7A H 0.715116 0.466443 0.738469 0.081 Uiso 0.548(6) 1 calc R U P A 1
H7AA H 0.612773 0.524020 0.790989 0.081 Uiso 0.452(6) 1 calc R U P A 2
C8A C 0.6581(4) 0.6200(3) 0.6687(3) 0.0932(14) Uani 1 1 d . . . . .
H8AA H 0.697908 0.610024 0.613031 0.140 Uiso 1 1 calc R U . . .
H8AB H 0.703583 0.641992 0.698934 0.140 Uiso 1 1 calc R U . . .
H8AC H 0.584013 0.671238 0.655412 0.140 Uiso 1 1 calc R U . . .
C10A C 0.3261(4) 0.4056(3) 0.5735(2) 0.0948(15) Uani 1 1 d . . . . .
H10G H 0.368806 0.351083 0.548271 0.142 Uiso 1 1 calc R U . . .
H10H H 0.280021 0.461558 0.527563 0.142 Uiso 1 1 calc R U . . .
H10I H 0.276314 0.381347 0.623289 0.142 Uiso 1 1 calc R U . . .
C11A C 0.6756(2) 0.16843(18) 0.79888(16) 0.0345(6) Uani 1 1 d . . . . .
H11A H 0.722589 0.169476 0.746127 0.041 Uiso 1 1 calc R U . . .
C12A C 0.6936(2) 0.0898(2) 0.87796(17) 0.0422(7) Uani 1 1 d . . . . .
H12A H 0.754015 0.028529 0.889371 0.051 Uiso 1 1 calc R U . . .
C13A C 0.6060(2) 0.1189(2) 0.93621(17) 0.0406(7) Uani 1 1 d . . . . .
H13A H 0.593702 0.081033 0.995795 0.049 Uiso 1 1 calc R U . . .
C14A C 0.3436(2) 0.26565(19) 0.86553(16) 0.0365(6) Uani 1 1 d . . . . .
C15A C 0.4292(2) 0.2828(2) 0.91255(17) 0.0397(7) Uani 1 1 d . . . . .
C16A C 0.4117(2) 0.2572(2) 1.01298(17) 0.0480(8) Uani 1 1 d . . . . .
C17A C 0.4775(3) 0.2781(3) 1.0616(2) 0.0701(11) Uani 1 1 d . . . . .
H17A H 0.530468 0.312766 1.031493 0.084 Uiso 1 1 calc R U . . .
C18A C 0.4682(3) 0.2495(4) 1.1538(2) 0.0947(16) Uani 1 1 d . . . . .
H18A H 0.514075 0.264694 1.186978 0.114 Uiso 1 1 calc R U . . .
C19A C 0.3917(3) 0.1990(4) 1.1966(2) 0.0986(16) Uani 1 1 d . . . . .
H19A H 0.385623 0.177864 1.259933 0.118 Uiso 1 1 calc R U . . .
C20A C 0.3235(3) 0.1785(3) 1.1487(2) 0.0751(12) Uani 1 1 d . . . . .
H20A H 0.269598 0.145070 1.179186 0.090 Uiso 1 1 calc R U . . .
C21A C 0.3330(2) 0.2067(2) 1.05531(18) 0.0510(8) Uani 1 1 d . . . . .
C22A C 0.2574(2) 0.1857(2) 1.00430(17) 0.0433(7) Uani 1 1 d . . . . .
C23A C 0.2663(2) 0.2164(2) 0.90892(17) 0.0413(7) Uani 1 1 d . . . . .
C24A C 0.1887(2) 0.1962(2) 0.85794(18) 0.0471(8) Uani 1 1 d . . . . .
H24C H 0.189456 0.238650 0.795226 0.056 Uiso 1 1 calc R U . . .
H24D H 0.110126 0.216457 0.883083 0.056 Uiso 1 1 calc R U . . .
C25A C 0.2197(3) 0.0870(2) 0.85920(19) 0.0546(8) Uani 1 1 d . . . . .
H25A H 0.211029 0.047328 0.922789 0.066 Uiso 1 1 calc R U . . .
C26A C 0.3423(3) 0.0427(3) 0.8294(2) 0.0660(10) Uani 1 1 d . . . . .
H26C H 0.393208 0.052278 0.866069 0.079 Uiso 1 1 calc R U . . .
H26D H 0.357817 -0.030455 0.842138 0.079 Uiso 1 1 calc R U . . .
C27A C 0.3731(3) 0.0859(3) 0.7322(2) 0.0749(11) Uani 1 1 d . . . . .
H27D H 0.328859 0.071159 0.694947 0.112 Uiso 1 1 calc R U . . .
H27E H 0.454455 0.055891 0.720780 0.112 Uiso 1 1 calc R U . . .
H27F H 0.355925 0.158780 0.717908 0.112 Uiso 1 1 calc R U . . .
C28A C 0.1343(3) 0.0729(3) 0.8074(3) 0.0821(12) Uani 1 1 d . . . . .
H28C H 0.131390 0.119634 0.746103 0.098 Uiso 1 1 calc R U . . .
H28D H 0.162261 0.003742 0.802761 0.098 Uiso 1 1 calc R U . . .
C29A C 0.0139(4) 0.0910(4) 0.8495(4) 0.140(2) Uani 1 1 d . . . . .
H29D H -0.037855 0.090550 0.808712 0.211 Uiso 1 1 calc R U . . .
H29E H -0.011230 0.156151 0.861018 0.211 Uiso 1 1 calc R U . . .
H29F H 0.013431 0.037781 0.905744 0.211 Uiso 1 1 calc R U . . .
C9A C 0.5799(6) 0.5337(4) 0.8295(3) 0.067(2) Uani 0.548(6) 1 d . . P A 1
H9AA H 0.511251 0.591874 0.819786 0.101 Uiso 0.548(6) 1 calc R U P A 1
H9AB H 0.633945 0.543671 0.862129 0.101 Uiso 0.548(6) 1 calc R U P A 1
H9AC H 0.559590 0.473098 0.864156 0.101 Uiso 0.548(6) 1 calc R U P A 1
C9Z C 0.7648(8) 0.4317(9) 0.7291(10) 0.143(6) Uani 0.452(6) 1 d . . P A 2
H9ZA H 0.781378 0.422113 0.669784 0.214 Uiso 0.452(6) 1 calc R U P A 2
H9ZB H 0.760606 0.368640 0.773308 0.214 Uiso 0.452(6) 1 calc R U P A 2
H9ZC H 0.825246 0.451955 0.743841 0.214 Uiso 0.452(6) 1 calc R U P A 2
Ru1B Ru 0.88847(2) 0.32686(2) 0.18228(2) 0.04034(8) Uani 1 1 d . . . . .
O1B O 0.77931(14) 0.21919(12) 0.60278(11) 0.0348(4) Uani 1 1 d . . . . .
O2B O 0.90986(16) 0.33410(12) 0.30783(12) 0.0425(5) Uani 1 1 d . . . . .
O3B O 0.75423(14) 0.28508(12) 0.25600(11) 0.0366(4) Uani 1 1 d . . . . .
N1B N 0.89781(17) 0.14102(14) 0.31801(13) 0.0310(5) Uani 1 1 d . . . . .
N2B N 0.95959(17) 0.17271(14) 0.24369(13) 0.0338(5) Uani 1 1 d . . . . .
C11B C 1.0490(2) 0.09458(18) 0.24027(17) 0.0402(7) Uani 1 1 d . . . . .
H11B H 1.106135 0.094165 0.193739 0.048 Uiso 1 1 calc R U . . .
C12B C 1.0470(2) 0.01261(19) 0.31534(18) 0.0434(7) Uani 1 1 d . . . . .
H12B H 1.101319 -0.052212 0.329711 0.052 Uiso 1 1 calc R U . . .
C13B C 0.9492(2) 0.04599(17) 0.36407(16) 0.0338(6) Uani 1 1 d . . . . .
H13B H 0.923413 0.008688 0.419532 0.041 Uiso 1 1 calc R U . . .
C14B C 0.8570(2) 0.28219(16) 0.37096(16) 0.0329(6) Uani 1 1 d . . . . .
C15B C 0.7994(2) 0.22622(17) 0.33674(16) 0.0332(6) Uani 1 1 d . . . . .
C16B C 0.7159(2) 0.18259(17) 0.40219(16) 0.0304(6) Uani 1 1 d . . . . .
C17B C 0.6440(2) 0.1455(2) 0.37364(18) 0.0408(7) Uani 1 1 d . . . . .
H17B H 0.650292 0.143856 0.313798 0.049 Uiso 1 1 calc R U . . .
C18B C 0.5628(2) 0.1109(2) 0.4322(2) 0.0471(7) Uani 1 1 d . . . . .
H18B H 0.512733 0.086366 0.412423 0.056 Uiso 1 1 calc R U . . .
C19B C 0.5546(2) 0.1120(2) 0.51944(19) 0.0460(7) Uani 1 1 d . . . . .
H19B H 0.498103 0.089154 0.559328 0.055 Uiso 1 1 calc R U . . .
C20B C 0.6285(2) 0.14641(19) 0.54912(17) 0.0385(7) Uani 1 1 d . . . . .
H20B H 0.623928 0.145066 0.609724 0.046 Uiso 1 1 calc R U . . .
C21B C 0.7099(2) 0.18313(17) 0.49012(16) 0.0301(6) Uani 1 1 d . . . . .
C22B C 0.7843(2) 0.22525(17) 0.52204(16) 0.0304(6) Uani 1 1 d . . . . .
C23B C 0.8541(2) 0.27724(17) 0.45926(17) 0.0337(6) Uani 1 1 d . . . . .
C24B C 0.9180(2) 0.33022(19) 0.48992(18) 0.0444(7) Uani 1 1 d . . . . .
H24A H 0.869980 0.359963 0.535289 0.053 Uiso 1 1 calc R U . . .
H24B H 0.930639 0.385990 0.438608 0.053 Uiso 1 1 calc R U . . .
C25B C 1.0337(3) 0.2631(2) 0.5297(2) 0.0508(8) Uani 1 1 d . . . . .
H25B H 1.020411 0.206620 0.581064 0.061 Uiso 1 1 calc R U . . .
C26B C 1.0879(4) 0.3220(3) 0.5649(3) 0.0851(13) Uani 1 1 d . . . . .
H26A H 1.162077 0.276744 0.589544 0.102 Uiso 1 1 calc R U . . .
H26B H 1.103278 0.376928 0.513972 0.102 Uiso 1 1 calc R U . . .
C27B C 1.0178(5) 0.3673(3) 0.6362(3) 0.126(2) Uani 1 1 d . . . . .
H27A H 0.954215 0.425377 0.608690 0.189 Uiso 1 1 calc R U . . .
H27B H 1.065853 0.388750 0.664598 0.189 Uiso 1 1 calc R U . . .
H27C H 0.988130 0.316999 0.681128 0.189 Uiso 1 1 calc R U . . .
C28B C 1.1112(2) 0.2186(2) 0.4603(2) 0.0576(9) Uani 1 1 d . . . . .
H28A H 1.071558 0.182561 0.439192 0.069 Uiso 1 1 calc R U . . .
H28B H 1.122952 0.274391 0.408626 0.069 Uiso 1 1 calc R U . . .
C29B C 1.2261(3) 0.1474(3) 0.4921(3) 0.0797(12) Uani 1 1 d . . . . .
H29A H 1.262012 0.110497 0.449041 0.120 Uiso 1 1 calc R U . . .
H29B H 1.216638 0.099953 0.550236 0.120 Uiso 1 1 calc R U . . .
H29C H 1.274308 0.185612 0.497643 0.120 Uiso 1 1 calc R U . . .
C1B C 0.8416(12) 0.3493(8) 0.0425(7) 0.049(3) Uani 0.625(7) 1 d . U P B 1
C2B C 0.956(2) 0.3203(14) 0.0481(11) 0.036(3) Uani 0.625(7) 1 d . U P B 1
H2B H 1.001339 0.264601 0.028695 0.044 Uiso 0.625(7) 1 calc R U P B 1
C3B C 1.0114(12) 0.3735(12) 0.0839(10) 0.041(3) Uani 0.625(7) 1 d . U P B 1
H3B H 1.091870 0.353494 0.085896 0.050 Uiso 0.625(7) 1 calc R U P B 1
C4B C 0.9432(9) 0.4543(7) 0.1150(6) 0.047(2) Uani 0.625(7) 1 d . U P B 1
C5B C 0.8272(8) 0.4823(6) 0.1059(5) 0.045(3) Uani 0.625(7) 1 d . U P B 1
H5B H 0.780345 0.538467 0.124040 0.054 Uiso 0.625(7) 1 calc R U P B 1
C6B C 0.7767(8) 0.4339(7) 0.0724(5) 0.057(3) Uani 0.625(7) 1 d . U P B 1
H6B H 0.696311 0.456620 0.068654 0.068 Uiso 0.625(7) 1 calc R U P B 1
C7B C 0.7863(10) 0.2944(8) 0.0070(7) 0.078(3) Uani 0.625(7) 1 d . U P B 1
H7B H 0.702085 0.322316 0.015653 0.093 Uiso 0.625(7) 1 calc R U P B 1
C8B C 0.8128(7) 0.3125(5) -0.0899(4) 0.088(3) Uani 0.625(7) 1 d . U P B 1
H8BA H 0.894447 0.282328 -0.100035 0.133 Uiso 0.625(7) 1 calc R U P B 1
H8BB H 0.791626 0.384879 -0.119892 0.133 Uiso 0.625(7) 1 calc R U P B 1
H8BC H 0.769845 0.282205 -0.113832 0.133 Uiso 0.625(7) 1 calc R U P B 1
C9B C 0.8204(12) 0.1818(7) 0.0568(7) 0.120(5) Uani 0.625(7) 1 d . U P B 1
H9BA H 0.783475 0.148574 0.030776 0.180 Uiso 0.625(7) 1 calc R U P B 1
H9BB H 0.796306 0.171750 0.119822 0.180 Uiso 0.625(7) 1 calc R U P B 1
H9BC H 0.903151 0.153011 0.051625 0.180 Uiso 0.625(7) 1 calc R U P B 1
C10B C 0.9929(11) 0.5024(9) 0.1639(7) 0.118(5) Uani 0.625(7) 1 d . U P B 1
H10A H 0.966366 0.486142 0.226635 0.177 Uiso 0.625(7) 1 calc R U P B 1
H10B H 0.968277 0.575351 0.136796 0.177 Uiso 0.625(7) 1 calc R U P B 1
H10C H 1.076085 0.476869 0.160114 0.177 Uiso 0.625(7) 1 calc R U P B 1
C1Y C 0.838(2) 0.3748(13) 0.0568(12) 0.041(3) Uani 0.375(7) 1 d . U P B 2
C2Y C 0.965(3) 0.329(2) 0.058(2) 0.027(3) Uani 0.375(7) 1 d . U P B 2
H2Y H 0.998683 0.273291 0.035892 0.032 Uiso 0.375(7) 1 calc R U P B 2
C3Y C 1.034(2) 0.3629(19) 0.0903(17) 0.037(4) Uani 0.375(7) 1 d . U P B 2
H3Y H 1.113649 0.332487 0.087617 0.044 Uiso 0.375(7) 1 calc R U P B 2
C4Y C 0.9889(11) 0.4426(11) 0.1275(9) 0.029(3) Uani 0.375(7) 1 d . U P B 2
C5Y C 0.8683(13) 0.4903(10) 0.1275(8) 0.033(3) Uani 0.375(7) 1 d . U P B 2
H5Y H 0.836408 0.545258 0.151090 0.040 Uiso 0.375(7) 1 calc R U P B 2
C6Y C 0.7969(13) 0.4558(10) 0.0924(9) 0.034(4) Uani 0.375(7) 1 d . U P B 2
H6Y H 0.717285 0.488850 0.092827 0.040 Uiso 0.375(7) 1 calc R U P B 2
C7Y C 0.7600(15) 0.3352(12) 0.0280(10) 0.071(4) Uani 0.375(7) 1 d . U P B 2
H7Y H 0.696968 0.341842 0.074452 0.085 Uiso 0.375(7) 1 calc R U P B 2
C8Y C 0.7012(14) 0.4114(13) -0.0538(9) 0.150(7) Uani 0.375(7) 1 d . U P B 2
H8YA H 0.724820 0.471873 -0.068303 0.224 Uiso 0.375(7) 1 calc R U P B 2
H8YB H 0.618642 0.428715 -0.042344 0.224 Uiso 0.375(7) 1 calc R U P B 2
H8YC H 0.721958 0.383247 -0.103907 0.224 Uiso 0.375(7) 1 calc R U P B 2
C9Y C 0.7938(12) 0.2276(12) 0.0392(13) 0.078(5) Uani 0.375(7) 1 d . U P B 2
H9YA H 0.870822 0.206257 0.013421 0.117 Uiso 0.375(7) 1 calc R U P B 2
H9YB H 0.740712 0.213556 0.008821 0.117 Uiso 0.375(7) 1 calc R U P B 2
H9YC H 0.792413 0.190700 0.102810 0.117 Uiso 0.375(7) 1 calc R U P B 2
C10Y C 1.0598(13) 0.4710(13) 0.1742(9) 0.068(4) Uani 0.375(7) 1 d . U P B 2
H10D H 1.057345 0.541007 0.144467 0.103 Uiso 0.375(7) 1 calc R U P B 2
H10E H 1.138485 0.427470 0.173307 0.103 Uiso 0.375(7) 1 calc R U P B 2
H10F H 1.031135 0.463550 0.236090 0.103 Uiso 0.375(7) 1 calc R U P B 2
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'
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
O2A Ru1A C1A 164.93(9) . . ?
O2A Ru1A C2A 146.55(10) . . ?
O2A Ru1A C3A 110.41(10) . . ?
O2A Ru1A C4A 88.92(10) . . ?
O2A Ru1A C5A 97.05(10) . . ?
O2A Ru1A C6A 127.26(10) . . ?
O3A Ru1A O2A 77.20(7) . . ?
O3A Ru1A N2A 76.71(7) . . ?
O3A Ru1A C1A 103.65(10) . . ?
O3A Ru1A C2A 135.10(11) . . ?
O3A Ru1A C3A 172.32(10) . . ?
O3A Ru1A C4A 145.22(11) . . ?
O3A Ru1A C5A 111.35(10) . . ?
O3A Ru1A C6A 94.51(9) . . ?
N2A Ru1A O2A 82.81(8) . . ?
N2A Ru1A C1A 112.14(10) . . ?
N2A Ru1A C2A 95.45(9) . . ?
N2A Ru1A C3A 104.75(9) . . ?
N2A Ru1A C4A 133.57(11) . . ?
N2A Ru1A C5A 171.75(11) . . ?
N2A Ru1A C6A 146.54(11) . . ?
C1A Ru1A C3A 68.75(11) . . ?
C2A Ru1A C1A 38.22(10) . . ?
C2A Ru1A C3A 37.63(11) . . ?
C2A Ru1A C4A 68.12(12) . . ?
C4A Ru1A C1A 82.02(12) . . ?
C4A Ru1A C3A 37.26(12) . . ?
C5A Ru1A C1A 68.45(12) . . ?
C5A Ru1A C2A 80.09(11) . . ?
C5A Ru1A C3A 67.51(11) . . ?
C5A Ru1A C4A 38.27(12) . . ?
C6A Ru1A C1A 37.92(11) . . ?
C6A Ru1A C2A 67.93(10) . . ?
C6A Ru1A C3A 80.12(10) . . ?
C6A Ru1A C4A 68.72(12) . . ?
C6A Ru1A C5A 37.50(12) . . ?
C14A O2A Ru1A 112.85(17) . . ?
C15A O3A Ru1A 103.45(15) . . ?
N2A N1A C15A 112.60(19) . . ?
C13A N1A N2A 111.4(2) . . ?
C13A N1A C15A 135.6(2) . . ?
N1A N2A Ru1A 110.76(14) . . ?
C11A N2A Ru1A 143.18(16) . . ?
C11A N2A N1A 105.87(19) . . ?
C2A C1A Ru1A 69.97(15) . . ?
C2A C1A C7A 122.3(3) . . ?
C6A C1A Ru1A 69.86(16) . . ?
C6A C1A C2A 116.6(3) . . ?
C6A C1A C7A 121.0(3) . . ?
C7A C1A Ru1A 129.6(2) . . ?
Ru1A C2A H2A 129.4 . . ?
C1A C2A Ru1A 71.81(15) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A Ru1A 72.26(15) . . ?
C3A C2A C1A 121.8(3) . . ?
C3A C2A H2A 119.1 . . ?
Ru1A C3A H3A 132.3 . . ?
C2A C3A Ru1A 70.12(15) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A Ru1A 70.90(16) . . ?
C4A C3A C2A 120.5(3) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A Ru1A 71.84(17) . . ?
C3A C4A C5A 118.1(3) . . ?
C3A C4A C10A 120.9(3) . . ?
C5A C4A Ru1A 70.11(17) . . ?
C5A C4A C10A 120.9(3) . . ?
C10A C4A Ru1A 125.5(2) . . ?
Ru1A C5A H5A 130.5 . . ?
C4A C5A Ru1A 71.62(16) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A Ru1A 71.16(16) . . ?
C6A C5A C4A 121.2(3) . . ?
C6A C5A H5A 119.4 . . ?
Ru1A C6A H6A 129.9 . . ?
C1A C6A Ru1A 72.22(15) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A Ru1A 71.34(17) . . ?
C5A C6A C1A 121.7(3) . . ?
C5A C6A H6A 119.1 . . ?
C1A C7A H7A 109.9 . . ?
C1A C7A H7AA 112.2 . . ?
C1A C7A C8A 108.3(3) . . ?
C1A C7A C9A 108.2(3) . . ?
C1A C7A C9Z 104.7(4) . . ?
C8A C7A H7A 109.9 . . ?
C8A C7A H7AA 112.2 . . ?
C8A C7A C9A 110.5(3) . . ?
C8A C7A C9Z 106.7(6) . . ?
C9A C7A H7A 109.9 . . ?
C9Z C7A H7AA 112.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C10A H10G 109.5 . . ?
C4A C10A H10H 109.5 . . ?
C4A C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
N2A C11A H11A 125.1 . . ?
N2A C11A C12A 109.8(2) . . ?
C12A C11A H11A 125.1 . . ?
C11A C12A H12A 127.0 . . ?
C13A C12A C11A 106.0(2) . . ?
C13A C12A H12A 127.0 . . ?
N1A C13A C12A 106.9(2) . . ?
N1A C13A H13A 126.5 . . ?
C12A C13A H13A 126.5 . . ?
O2A C14A C15A 112.0(2) . . ?
O2A C14A C23A 124.2(3) . . ?
C23A C14A C15A 123.8(2) . . ?
O3A C15A N1A 106.01(19) . . ?
O3A C15A C14A 108.9(2) . . ?
O3A C15A C16A 114.8(2) . . ?
C14A C15A N1A 103.8(2) . . ?
C14A C15A C16A 115.0(2) . . ?
C16A C15A N1A 107.2(2) . . ?
C17A C16A C15A 120.1(3) . . ?
C17A C16A C21A 120.6(3) . . ?
C21A C16A C15A 119.2(3) . . ?
C16A C17A H17A 119.4 . . ?
C16A C17A C18A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A H18A 120.5 . . ?
C19A C18A C17A 118.9(4) . . ?
C19A C18A H18A 120.5 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(3) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C19A C20A C21A 120.7(3) . . ?
C21A C20A H20A 119.7 . . ?
C16A C21A C20A 118.0(3) . . ?
C16A C21A C22A 121.9(3) . . ?
C20A C21A C22A 120.1(3) . . ?
O1A C22A C21A 118.5(2) . . ?
O1A C22A C23A 121.8(3) . . ?
C23A C22A C21A 119.7(3) . . ?
C14A C23A C22A 119.6(3) . . ?
C14A C23A C24A 121.1(2) . . ?
C22A C23A C24A 119.3(2) . . ?
C23A C24A H24C 108.6 . . ?
C23A C24A H24D 108.6 . . ?
C23A C24A C25A 114.5(2) . . ?
H24C C24A H24D 107.6 . . ?
C25A C24A H24C 108.6 . . ?
C25A C24A H24D 108.6 . . ?
C24A C25A H25A 106.3 . . ?
C24A C25A C28A 110.8(3) . . ?
C26A C25A C24A 114.5(3) . . ?
C26A C25A H25A 106.3 . . ?
C26A C25A C28A 112.0(3) . . ?
C28A C25A H25A 106.3 . . ?
C25A C26A H26C 108.3 . . ?
C25A C26A H26D 108.3 . . ?
H26C C26A H26D 107.4 . . ?
C27A C26A C25A 115.8(3) . . ?
C27A C26A H26C 108.3 . . ?
C27A C26A H26D 108.3 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28C 108.7 . . ?
C25A C28A H28D 108.7 . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A C25A 114.1(3) . . ?
C29A C28A H28C 108.7 . . ?
C29A C28A H28D 108.7 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C9Z H9ZA 109.5 . . ?
C7A C9Z H9ZB 109.5 . . ?
C7A C9Z H9ZC 109.5 . . ?
H9ZA C9Z H9ZB 109.5 . . ?
H9ZA C9Z H9ZC 109.5 . . ?
H9ZB C9Z H9ZC 109.5 . . ?
O2B Ru1B N2B 82.01(7) . . ?
O2B Ru1B C2B 150.5(6) . . ?
O2B Ru1B C3B 113.0(5) . . ?
O2B Ru1B C4B 92.8(3) . . ?
O2B Ru1B C5B 103.0(3) . . ?
O2B Ru1B C6B 131.7(3) . . ?
O2B Ru1B C5Y 88.8(3) . . ?
O3B Ru1B O2B 77.70(7) . . ?
O3B Ru1B N2B 76.59(7) . . ?
O3B Ru1B C2B 130.3(6) . . ?
O3B Ru1B C3B 169.0(5) . . ?
O3B Ru1B C4B 142.3(3) . . ?
O3B Ru1B C5B 108.4(2) . . ?
O3B Ru1B C6B 91.8(2) . . ?
O3B Ru1B C2Y 137.2(10) . . ?
O3B Ru1B C5Y 117.6(4) . . ?
N2B Ru1B C2B 94.7(5) . . ?
N2B Ru1B C3B 106.8(4) . . ?
N2B Ru1B C4B 138.8(3) . . ?
N2B Ru1B C5B 173.4(2) . . ?
N2B Ru1B C6B 141.6(3) . . ?
N2B Ru1B C5Y 161.1(4) . . ?
C2B Ru1B C6B 65.1(6) . . ?
C3B Ru1B C2B 39.9(8) . . ?
C3B Ru1B C5B 67.5(4) . . ?
C3B Ru1B C6B 79.1(4) . . ?
C4B Ru1B C2B 70.5(6) . . ?
C4B Ru1B C3B 38.6(5) . . ?
C4B Ru1B C5B 37.8(3) . . ?
C4B Ru1B C6B 67.4(3) . . ?
C5B Ru1B C2B 78.9(5) . . ?
C5B Ru1B C6B 36.0(3) . . ?
C1Y Ru1B O2B 158.3(5) . . ?
C1Y Ru1B O3B 103.3(7) . . ?
C1Y Ru1B N2B 119.5(5) . . ?
C1Y Ru1B C2Y 43.4(12) . . ?
C1Y Ru1B C5Y 71.4(6) . . ?
C1Y Ru1B C6Y 40.4(5) . . ?
C2Y Ru1B O2B 144.1(11) . . ?
C2Y Ru1B N2B 96.6(8) . . ?
C2Y Ru1B C5Y 81.2(9) . . ?
C6Y Ru1B O2B 117.9(4) . . ?
C6Y Ru1B O3B 98.1(4) . . ?
C6Y Ru1B N2B 158.2(4) . . ?
C6Y Ru1B C2Y 72.7(10) . . ?
C6Y Ru1B C5Y 38.2(4) . . ?
C14B O2B Ru1B 112.51(18) . . ?
C15B O3B Ru1B 103.59(14) . . ?
N2B N1B C15B 112.18(17) . . ?
C13B N1B N2B 111.54(18) . . ?
C13B N1B C15B 135.21(19) . . ?
N1B N2B Ru1B 110.61(13) . . ?
C11B N2B Ru1B 142.86(16) . . ?
C11B N2B N1B 106.26(19) . . ?
N2B C11B H11B 125.0 . . ?
N2B C11B C12B 110.0(2) . . ?
C12B C11B H11B 125.0 . . ?
C11B C12B H12B 127.3 . . ?
C13B C12B C11B 105.4(2) . . ?
C13B C12B H12B 127.3 . . ?
N1B C13B C12B 106.7(2) . . ?
N1B C13B H13B 126.7 . . ?
C12B C13B H13B 126.7 . . ?
O2B C14B C15B 112.2(2) . . ?
O2B C14B C23B 124.1(3) . . ?
C23B C14B C15B 123.7(2) . . ?
O3B C15B N1B 106.16(18) . . ?
O3B C15B C14B 109.60(19) . . ?
O3B C15B C16B 113.2(2) . . ?
C14B C15B N1B 103.3(2) . . ?
C16B C15B N1B 108.80(18) . . ?
C16B C15B C14B 114.9(2) . . ?
C17B C16B C15B 119.9(2) . . ?
C17B C16B C21B 120.8(2) . . ?
C21B C16B C15B 119.3(2) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0(3) . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0(3) . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 119.9 . . ?
C18B C19B C20B 120.3(2) . . ?
C20B C19B H19B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C19B C20B C21B 120.3(3) . . ?
C21B C20B H20B 119.9 . . ?
C16B C21B C20B 118.6(3) . . ?
C16B C21B C22B 121.9(2) . . ?
C20B C21B C22B 119.5(2) . . ?
O1B C22B C21B 119.1(2) . . ?
O1B C22B C23B 121.2(3) . . ?
C23B C22B C21B 119.6(2) . . ?
C14B C23B C22B 119.2(3) . . ?
C14B C23B C24B 121.3(2) . . ?
C22B C23B C24B 119.4(2) . . ?
C23B C24B H24A 108.6 . . ?
C23B C24B H24B 108.6 . . ?
C23B C24B C25B 114.8(2) . . ?
H24A C24B H24B 107.6 . . ?
C25B C24B H24A 108.6 . . ?
C25B C24B H24B 108.6 . . ?
C24B C25B H25B 108.1 . . ?
C26B C25B C24B 110.7(3) . . ?
C26B C25B H25B 108.1 . . ?
C28B C25B C24B 109.8(3) . . ?
C28B C25B H25B 108.1 . . ?
C28B C25B C26B 111.8(3) . . ?
C25B C26B H26A 108.4 . . ?
C25B C26B H26B 108.4 . . ?
H26A C26B H26B 107.4 . . ?
C27B C26B C25B 115.6(4) . . ?
C27B C26B H26A 108.4 . . ?
C27B C26B H26B 108.4 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C25B C28B H28A 108.4 . . ?
C25B C28B H28B 108.4 . . ?
H28A C28B H28B 107.5 . . ?
C29B C28B C25B 115.3(3) . . ?
C29B C28B H28A 108.4 . . ?
C29B C28B H28B 108.4 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C2B C1B Ru1B 69.5(8) . . ?
C2B C1B C6B 117.2(11) . . ?
C2B C1B C7B 120.9(11) . . ?
C6B C1B Ru1B 69.6(5) . . ?
C6B C1B C7B 121.9(11) . . ?
C7B C1B Ru1B 131.8(7) . . ?
Ru1B C2B H2B 129.9 . . ?
C1B C2B Ru1B 75.3(9) . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.3(14) . . ?
C3B C2B Ru1B 68.0(8) . . ?
C3B C2B H2B 119.3 . . ?
Ru1B C3B H3B 129.9 . . ?
C2B C3B Ru1B 72.1(9) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B Ru1B 69.9(7) . . ?
C4B C3B C2B 119.1(11) . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B Ru1B 71.4(7) . . ?
C3B C4B C10B 121.7(11) . . ?
C5B C4B Ru1B 72.4(5) . . ?
C5B C4B C3B 117.2(11) . . ?
C5B C4B C10B 120.9(11) . . ?
C10B C4B Ru1B 121.9(6) . . ?
Ru1B C5B H5B 129.9 . . ?
C4B C5B Ru1B 69.9(5) . . ?
C4B C5B H5B 118.2 . . ?
C6B C5B Ru1B 74.8(5) . . ?
C6B C5B C4B 123.5(9) . . ?
C6B C5B H5B 118.2 . . ?
Ru1B C6B H6B 131.4 . . ?
C1B C6B Ru1B 73.2(6) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B Ru1B 69.2(5) . . ?
C5B C6B C1B 121.6(9) . . ?
C5B C6B H6B 119.2 . . ?
C1B C7B H7B 107.8 . . ?
C1B C7B C9B 112.1(9) . . ?
C8B C7B C1B 110.0(8) . . ?
C8B C7B H7B 107.8 . . ?
C8B C7B C9B 111.2(9) . . ?
C9B C7B H7B 107.8 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4B C10B H10A 109.5 . . ?
C4B C10B H10B 109.5 . . ?
C4B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C2Y C1Y Ru1B 70.2(13) . . ?
C6Y C1Y Ru1B 71.9(9) . . ?
C6Y C1Y C2Y 114.2(19) . . ?
C6Y C1Y C7Y 121.1(18) . . ?
C7Y C1Y Ru1B 122.5(13) . . ?
C7Y C1Y C2Y 124.5(16) . . ?
Ru1B C2Y H2Y 127.2 . . ?
C1Y C2Y Ru1B 66.4(14) . . ?
C1Y C2Y H2Y 118.4 . . ?
C3Y C2Y Ru1B 79.9(16) . . ?
C3Y C2Y C1Y 123(2) . . ?
C3Y C2Y H2Y 118.4 . . ?
Ru1B C3Y H3Y 135.3 . . ?
C2Y C3Y Ru1B 64.0(17) . . ?
C2Y C3Y H3Y 119.4 . . ?
C2Y C3Y C4Y 121(2) . . ?
C4Y C3Y Ru1B 74.9(11) . . ?
C4Y C3Y H3Y 119.4 . . ?
C3Y C4Y Ru1B 69.3(13) . . ?
C3Y C4Y C5Y 118.5(15) . . ?
C3Y C4Y C10Y 122.0(14) . . ?
C5Y C4Y Ru1B 68.0(7) . . ?
C5Y C4Y C10Y 119.3(13) . . ?
C10Y C4Y Ru1B 129.8(9) . . ?
Ru1B C5Y H5Y 133.5 . . ?
C4Y C5Y Ru1B 75.3(8) . . ?
C4Y C5Y H5Y 119.9 . . ?
C6Y C5Y Ru1B 64.4(8) . . ?
C6Y C5Y C4Y 120.2(13) . . ?
C6Y C5Y H5Y 119.9 . . ?
Ru1B C6Y H6Y 128.7 . . ?
C1Y C6Y Ru1B 67.7(10) . . ?
C1Y C6Y C5Y 122.8(16) . . ?
C1Y C6Y H6Y 118.6 . . ?
C5Y C6Y Ru1B 77.4(8) . . ?
C5Y C6Y H6Y 118.6 . . ?
C1Y C7Y H7Y 101.1 . . ?
C1Y C7Y C8Y 109.3(13) . . ?
C8Y C7Y H7Y 101.1 . . ?
C9Y C7Y C1Y 118.3(14) . . ?
C9Y C7Y H7Y 101.1 . . ?
C9Y C7Y C8Y 121.5(16) . . ?
C7Y C8Y H8YA 109.5 . . ?
C7Y C8Y H8YB 109.5 . . ?
C7Y C8Y H8YC 109.5 . . ?
H8YA C8Y H8YB 109.5 . . ?
H8YA C8Y H8YC 109.5 . . ?
H8YB C8Y H8YC 109.5 . . ?
C7Y C9Y H9YA 109.5 . . ?
C7Y C9Y H9YB 109.5 . . ?
C7Y C9Y H9YC 109.5 . . ?
H9YA C9Y H9YB 109.5 . . ?
H9YA C9Y H9YC 109.5 . . ?
H9YB C9Y H9YC 109.5 . . ?
C4Y C10Y H10D 109.5 . . ?
C4Y C10Y H10E 109.5 . . ?
C4Y C10Y H10F 109.5 . . ?
H10D C10Y H10E 109.5 . . ?
H10D C10Y H10F 109.5 . . ?
H10E C10Y H10F 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
Ru1A O2A 2.0924(18) . ?
Ru1A O3A 2.0618(17) . ?
Ru1A N2A 2.081(2) . ?
Ru1A C1A 2.179(3) . ?
Ru1A C2A 2.155(2) . ?
Ru1A C3A 2.182(3) . ?
Ru1A C4A 2.170(3) . ?
Ru1A C5A 2.151(3) . ?
Ru1A C6A 2.148(3) . ?
O1A C22A 1.247(3) . ?
O2A C14A 1.297(3) . ?
O3A C15A 1.373(3) . ?
N1A N2A 1.354(3) . ?
N1A C13A 1.336(3) . ?
N1A C15A 1.518(3) . ?
N2A C11A 1.337(3) . ?
C1A C2A 1.419(4) . ?
C1A C6A 1.406(4) . ?
C1A C7A 1.519(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.399(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.391(4) . ?
C4A C5A 1.417(4) . ?
C4A C10A 1.495(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(4) . ?
C6A H6A 0.9500 . ?
C7A H7A 1.0000 . ?
C7A H7AA 1.0000 . ?
C7A C8A 1.537(4) . ?
C7A C9A 1.700(6) . ?
C7A C9Z 1.670(11) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.391(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.375(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.515(4) . ?
C14A C23A 1.372(3) . ?
C15A C16A 1.515(3) . ?
C16A C17A 1.367(4) . ?
C16A C21A 1.393(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.374(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.378(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.402(4) . ?
C21A C22A 1.489(4) . ?
C22A C23A 1.432(3) . ?
C23A C24A 1.502(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.525(4) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.523(4) . ?
C25A C28A 1.538(5) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.513(4) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.529(5) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9Z H9ZA 0.9800 . ?
C9Z H9ZB 0.9800 . ?
C9Z H9ZC 0.9800 . ?
Ru1B O2B 2.0904(19) . ?
Ru1B O3B 2.0503(16) . ?
Ru1B N2B 2.0971(19) . ?
Ru1B C2B 2.196(17) . ?
Ru1B C3B 2.138(15) . ?
Ru1B C4B 2.119(10) . ?
Ru1B C5B 2.151(8) . ?
Ru1B C6B 2.220(8) . ?
Ru1B C1Y 2.00(2) . ?
Ru1B C2Y 2.05(3) . ?
Ru1B C5Y 2.226(13) . ?
Ru1B C6Y 2.057(14) . ?
O1B C22B 1.250(3) . ?
O2B C14B 1.293(3) . ?
O3B C15B 1.369(3) . ?
N1B N2B 1.350(2) . ?
N1B C13B 1.338(3) . ?
N1B C15B 1.516(3) . ?
N2B C11B 1.324(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.400(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.382(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.515(4) . ?
C14B C23B 1.376(3) . ?
C15B C16B 1.509(3) . ?
C16B C17B 1.384(4) . ?
C16B C21B 1.390(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.383(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.379(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.401(3) . ?
C21B C22B 1.493(4) . ?
C22B C23B 1.427(3) . ?
C23B C24B 1.503(4) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25B 1.540(4) . ?
C25B H25B 1.0000 . ?
C25B C26B 1.530(5) . ?
C25B C28B 1.526(4) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C26B C27B 1.523(6) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29B 1.510(4) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C1B C2B 1.35(3) . ?
C1B C6B 1.433(12) . ?
C1B C7B 1.496(16) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.48(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.409(19) . ?
C4B C5B 1.382(11) . ?
C4B C10B 1.512(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.354(11) . ?
C6B H6B 0.9500 . ?
C7B H7B 1.0000 . ?
C7B C8B 1.480(12) . ?
C7B C9B 1.533(12) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C1Y C2Y 1.50(4) . ?
C1Y C6Y 1.404(19) . ?
C1Y C7Y 1.48(3) . ?
C2Y H2Y 0.9500 . ?
C2Y C3Y 1.35(5) . ?
C3Y H3Y 0.9500 . ?
C3Y C4Y 1.41(3) . ?
C4Y C5Y 1.434(16) . ?
C4Y C10Y 1.46(2) . ?
C5Y H5Y 0.9500 . ?
C5Y C6Y 1.412(17) . ?
C6Y H6Y 0.9500 . ?
C7Y H7Y 1.0000 . ?
C7Y C8Y 1.505(19) . ?
C7Y C9Y 1.46(2) . ?
C8Y H8YA 0.9800 . ?
C8Y H8YB 0.9800 . ?
C8Y H8YC 0.9800 . ?
C9Y H9YA 0.9800 . ?
C9Y H9YB 0.9800 . ?
C9Y H9YC 0.9800 . ?
C10Y H10D 0.9800 . ?
C10Y H10E 0.9800 . ?
C10Y H10F 0.9800 . ?
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
Ru1A O2A C14A C15A -3.8(3) . . . . ?
Ru1A O2A C14A C23A 176.4(2) . . . . ?
Ru1A O3A C15A N1A 57.5(2) . . . . ?
Ru1A O3A C15A C14A -53.72(19) . . . . ?
Ru1A O3A C15A C16A 175.67(18) . . . . ?
Ru1A N2A C11A C12A -173.8(2) . . . . ?
Ru1A C1A C2A C3A 54.5(2) . . . . ?
Ru1A C1A C6A C5A -53.6(2) . . . . ?
Ru1A C1A C7A C8A -168.5(2) . . . . ?
Ru1A C1A C7A C9A -48.7(4) . . . . ?
Ru1A C1A C7A C9Z 78.0(6) . . . . ?
Ru1A C2A C3A C4A 51.9(2) . . . . ?
Ru1A C3A C4A C5A 54.5(2) . . . . ?
Ru1A C3A C4A C10A -121.1(3) . . . . ?
Ru1A C4A C5A C6A 53.2(2) . . . . ?
Ru1A C5A C6A C1A 54.0(2) . . . . ?
O1A C22A C23A C14A 176.7(2) . . . . ?
O1A C22A C23A C24A -1.8(4) . . . . ?
O2A C14A C15A O3A 39.8(3) . . . . ?
O2A C14A C15A N1A -72.8(3) . . . . ?
O2A C14A C15A C16A 170.4(2) . . . . ?
O2A C14A C23A C22A -174.8(2) . . . . ?
O2A C14A C23A C24A 3.7(4) . . . . ?
O3A C15A C16A C17A -46.5(4) . . . . ?
O3A C15A C16A C21A 137.4(3) . . . . ?
N1A N2A C11A C12A 0.3(3) . . . . ?
N1A C15A C16A C17A 71.0(4) . . . . ?
N1A C15A C16A C21A -105.1(3) . . . . ?
N2A N1A C13A C12A 1.1(3) . . . . ?
N2A N1A C15A O3A -39.8(3) . . . . ?
N2A N1A C15A C14A 74.9(3) . . . . ?
N2A N1A C15A C16A -162.9(2) . . . . ?
N2A C11A C12A C13A 0.4(3) . . . . ?
C1A C2A C3A Ru1A -54.3(2) . . . . ?
C1A C2A C3A C4A -2.4(4) . . . . ?
C2A C1A C6A Ru1A 53.7(2) . . . . ?
C2A C1A C6A C5A 0.1(4) . . . . ?
C2A C1A C7A C8A 101.6(3) . . . . ?
C2A C1A C7A C9A -138.6(3) . . . . ?
C2A C1A C7A C9Z -11.9(7) . . . . ?
C2A C3A C4A Ru1A -51.5(2) . . . . ?
C2A C3A C4A C5A 2.9(4) . . . . ?
C2A C3A C4A C10A -172.6(3) . . . . ?
C3A C4A C5A Ru1A -55.3(2) . . . . ?
C3A C4A C5A C6A -2.1(4) . . . . ?
C4A C5A C6A Ru1A -53.4(2) . . . . ?
C4A C5A C6A C1A 0.6(4) . . . . ?
C6A C1A C2A Ru1A -53.7(2) . . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
C6A C1A C7A C8A -79.8(4) . . . . ?
C6A C1A C7A C9A 40.0(4) . . . . ?
C6A C1A C7A C9Z 166.6(6) . . . . ?
C7A C1A C2A Ru1A 124.9(3) . . . . ?
C7A C1A C2A C3A 179.4(3) . . . . ?
C7A C1A C6A Ru1A -124.9(3) . . . . ?
C7A C1A C6A C5A -178.5(3) . . . . ?
C10A C4A C5A Ru1A 120.2(3) . . . . ?
C10A C4A C5A C6A 173.5(3) . . . . ?
C11A C12A C13A N1A -0.9(3) . . . . ?
C13A N1A N2A Ru1A 175.37(19) . . . . ?
C13A N1A N2A C11A -0.8(3) . . . . ?
C13A N1A C15A O3A 147.6(3) . . . . ?
C13A N1A C15A C14A -97.7(3) . . . . ?
C13A N1A C15A C16A 24.5(4) . . . . ?
C14A C15A C16A C17A -174.2(3) . . . . ?
C14A C15A C16A C21A 9.8(4) . . . . ?
C14A C23A C24A C25A 106.4(3) . . . . ?
C15A N1A N2A Ru1A 0.9(3) . . . . ?
C15A N1A N2A C11A -175.3(2) . . . . ?
C15A N1A C13A C12A 173.7(3) . . . . ?
C15A C14A C23A C22A 5.4(4) . . . . ?
C15A C14A C23A C24A -176.1(2) . . . . ?
C15A C16A C17A C18A -175.8(3) . . . . ?
C15A C16A C21A C20A 176.2(3) . . . . ?
C15A C16A C21A C22A -6.0(4) . . . . ?
C16A C17A C18A C19A 0.3(7) . . . . ?
C16A C21A C22A O1A -176.3(3) . . . . ?
C16A C21A C22A C23A 1.2(4) . . . . ?
C17A C16A C21A C20A 0.2(5) . . . . ?
C17A C16A C21A C22A 177.9(3) . . . . ?
C17A C18A C19A C20A -1.2(7) . . . . ?
C18A C19A C20A C21A 1.7(7) . . . . ?
C19A C20A C21A C16A -1.1(5) . . . . ?
C19A C20A C21A C22A -178.9(3) . . . . ?
C20A C21A C22A O1A 1.4(4) . . . . ?
C20A C21A C22A C23A 178.9(3) . . . . ?
C21A C16A C17A C18A 0.2(6) . . . . ?
C21A C22A C23A C14A -0.7(4) . . . . ?
C21A C22A C23A C24A -179.2(2) . . . . ?
C22A C23A C24A C25A -75.1(3) . . . . ?
C23A C14A C15A O3A -140.4(2) . . . . ?
C23A C14A C15A N1A 107.0(3) . . . . ?
C23A C14A C15A C16A -9.8(4) . . . . ?
C23A C24A C25A C26A -53.5(3) . . . . ?
C23A C24A C25A C28A 178.7(2) . . . . ?
C24A C25A C26A C27A -67.5(4) . . . . ?
C24A C25A C28A C29A -65.7(4) . . . . ?
C26A C25A C28A C29A 165.1(4) . . . . ?
C28A C25A C26A C27A 59.6(4) . . . . ?
Ru1B O2B C14B C15B 3.0(2) . . . . ?
Ru1B O2B C14B C23B -177.66(19) . . . . ?
Ru1B O3B C15B N1B -58.38(19) . . . . ?
Ru1B O3B C15B C14B 52.54(18) . . . . ?
Ru1B O3B C15B C16B -177.69(16) . . . . ?
Ru1B N2B C11B C12B 170.7(2) . . . . ?
Ru1B C1B C2B C3B -52.2(12) . . . . ?
Ru1B C1B C6B C5B 51.6(8) . . . . ?
Ru1B C1B C7B C8B -158.9(8) . . . . ?
Ru1B C1B C7B C9B -34.7(15) . . . . ?
Ru1B C2B C3B C4B -53.7(10) . . . . ?
Ru1B C3B C4B C5B -57.9(7) . . . . ?
Ru1B C3B C4B C10B 116.5(8) . . . . ?
Ru1B C4B C5B C6B -54.7(8) . . . . ?
Ru1B C5B C6B C1B -53.3(8) . . . . ?
Ru1B C1Y C2Y C3Y -59(2) . . . . ?
Ru1B C1Y C6Y C5Y 56.9(14) . . . . ?
Ru1B C1Y C7Y C8Y 156.4(13) . . . . ?
Ru1B C1Y C7Y C9Y -59(2) . . . . ?
Ru1B C2Y C3Y C4Y -51(2) . . . . ?
Ru1B C3Y C4Y C5Y -48.7(12) . . . . ?
Ru1B C3Y C4Y C10Y 124.8(13) . . . . ?
Ru1B C4Y C5Y C6Y -48.0(11) . . . . ?
Ru1B C5Y C6Y C1Y -52.6(14) . . . . ?
O1B C22B C23B C14B -179.9(2) . . . . ?
O1B C22B C23B C24B -3.2(3) . . . . ?
O2B C14B C15B O3B -38.5(3) . . . . ?
O2B C14B C15B N1B 74.3(2) . . . . ?
O2B C14B C15B C16B -167.37(19) . . . . ?
O2B C14B C23B C22B 174.1(2) . . . . ?
O2B C14B C23B C24B -2.5(4) . . . . ?
O3B C15B C16B C17B 41.7(3) . . . . ?
O3B C15B C16B C21B -136.3(2) . . . . ?
N1B N2B C11B C12B -2.4(3) . . . . ?
N1B C15B C16B C17B -76.1(3) . . . . ?
N1B C15B C16B C21B 105.9(3) . . . . ?
N2B N1B C13B C12B -2.7(3) . . . . ?
N2B N1B C15B O3B 41.1(3) . . . . ?
N2B N1B C15B C14B -74.2(2) . . . . ?
N2B N1B C15B C16B 163.3(2) . . . . ?
N2B C11B C12B C13B 0.8(4) . . . . ?
C11B C12B C13B N1B 1.1(3) . . . . ?
C13B N1B N2B Ru1B -172.35(18) . . . . ?
C13B N1B N2B C11B 3.2(3) . . . . ?
C13B N1B C15B O3B -152.2(3) . . . . ?
C13B N1B C15B C14B 92.5(3) . . . . ?
C13B N1B C15B C16B -30.0(4) . . . . ?
C14B C15B C16B C17B 168.7(2) . . . . ?
C14B C15B C16B C21B -9.3(3) . . . . ?
C14B C23B C24B C25B -98.5(3) . . . . ?
C15B N1B N2B Ru1B -2.3(3) . . . . ?
C15B N1B N2B C11B 173.2(2) . . . . ?
C15B N1B C13B C12B -169.5(3) . . . . ?
C15B C14B C23B C22B -6.6(4) . . . . ?
C15B C14B C23B C24B 176.8(2) . . . . ?
C15B C16B C17B C18B -176.2(2) . . . . ?
C15B C16B C21B C20B 177.2(2) . . . . ?
C15B C16B C21B C22B -0.3(3) . . . . ?
C16B C17B C18B C19B -0.9(4) . . . . ?
C16B C21B C22B O1B -176.4(2) . . . . ?
C16B C21B C22B C23B 7.6(3) . . . . ?
C17B C16B C21B C20B -0.8(3) . . . . ?
C17B C16B C21B C22B -178.3(2) . . . . ?
C17B C18B C19B C20B -0.9(4) . . . . ?
C18B C19B C20B C21B 1.9(4) . . . . ?
C19B C20B C21B C16B -1.1(4) . . . . ?
C19B C20B C21B C22B 176.5(2) . . . . ?
C20B C21B C22B O1B 6.1(3) . . . . ?
C20B C21B C22B C23B -169.9(2) . . . . ?
C21B C16B C17B C18B 1.7(4) . . . . ?
C21B C22B C23B C14B -4.0(3) . . . . ?
C21B C22B C23B C24B 172.6(2) . . . . ?
C22B C23B C24B C25B 84.9(3) . . . . ?
C23B C14B C15B O3B 142.2(2) . . . . ?
C23B C14B C15B N1B -105.0(2) . . . . ?
C23B C14B C15B C16B 13.3(3) . . . . ?
C23B C24B C25B C26B -176.0(3) . . . . ?
C23B C24B C25B C28B 60.0(3) . . . . ?
C24B C25B C26B C27B 58.5(4) . . . . ?
C24B C25B C28B C29B -177.5(3) . . . . ?
C26B C25B C28B C29B 59.2(4) . . . . ?
C28B C25B C26B C27B -178.7(3) . . . . ?
C1B C2B C3B Ru1B 55.5(13) . . . . ?
C1B C2B C3B C4B 2(2) . . . . ?
C2B C1B C6B Ru1B -52.3(10) . . . . ?
C2B C1B C6B C5B -0.8(14) . . . . ?
C2B C1B C7B C8B -69.6(13) . . . . ?
C2B C1B C7B C9B 54.6(15) . . . . ?
C2B C3B C4B Ru1B 54.8(11) . . . . ?
C2B C3B C4B C5B -3.1(16) . . . . ?
C2B C3B C4B C10B 171.3(11) . . . . ?
C3B C4B C5B Ru1B 57.4(8) . . . . ?
C3B C4B C5B C6B 2.7(13) . . . . ?
C4B C5B C6B Ru1B 52.5(8) . . . . ?
C4B C5B C6B C1B -0.8(14) . . . . ?
C6B C1B C2B Ru1B 52.4(9) . . . . ?
C6B C1B C2B C3B 0.2(19) . . . . ?
C6B C1B C7B C8B 110.7(10) . . . . ?
C6B C1B C7B C9B -125.1(11) . . . . ?
C7B C1B C2B Ru1B -127.3(9) . . . . ?
C7B C1B C2B C3B -179.5(12) . . . . ?
C7B C1B C6B Ru1B 127.3(9) . . . . ?
C7B C1B C6B C5B 178.9(9) . . . . ?
C10B C4B C5B Ru1B -117.1(8) . . . . ?
C10B C4B C5B C6B -171.8(8) . . . . ?
C1Y C2Y C3Y Ru1B 53(2) . . . . ?
C1Y C2Y C3Y C4Y 2(4) . . . . ?
C2Y C1Y C6Y Ru1B -57.5(16) . . . . ?
C2Y C1Y C6Y C5Y -1(2) . . . . ?
C2Y C1Y C7Y C8Y -116(2) . . . . ?
C2Y C1Y C7Y C9Y 28(3) . . . . ?
C2Y C3Y C4Y Ru1B 46(2) . . . . ?
C2Y C3Y C4Y C5Y -3(3) . . . . ?
C2Y C3Y C4Y C10Y 171(2) . . . . ?
C3Y C4Y C5Y Ru1B 49.3(14) . . . . ?
C3Y C4Y C5Y C6Y 1(2) . . . . ?
C4Y C5Y C6Y Ru1B 52.8(11) . . . . ?
C4Y C5Y C6Y C1Y 0(2) . . . . ?
C6Y C1Y C2Y Ru1B 58.5(14) . . . . ?
C6Y C1Y C2Y C3Y -1(3) . . . . ?
C6Y C1Y C7Y C8Y 69(2) . . . . ?
C6Y C1Y C7Y C9Y -146.3(17) . . . . ?
C7Y C1Y C2Y Ru1B -116.5(17) . . . . ?
C7Y C1Y C2Y C3Y -176(2) . . . . ?
C7Y C1Y C6Y Ru1B 117.6(16) . . . . ?
C7Y C1Y C6Y C5Y 174.5(14) . . . . ?
C10Y C4Y C5Y Ru1B -124.4(12) . . . . ?
C10Y C4Y C5Y C6Y -172.3(13) . . . . ?
