#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:05:21 +0100 (jue 05 de mar de 2020) $
#$Revision: 248932 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/33/7703318.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_7703318
loop_
_publ_author_name
'Geisler, Heiko'
'Wernitznig, Debora'
'Hejl, Michaela'
'Gajic, Natalie'
'Jakupec, Michael A.'
'Kandioller, Wolfgang'
'Keppler, Bernhard K.'
_publ_section_title
;
 Novel phthiocol-based organometallics with tridentate coordination motif
 and their unexpected cytotoxic behaviour.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1393
_journal_page_last               1397
_journal_paper_doi               10.1039/c9dt04462k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H26 N2 O3 Ru, 0.09(C8 H20 O2)'
_chemical_formula_sum            'C28.7 H27.75 N2 O3.17 Ru'
_chemical_formula_weight         552.55
_chemical_name_systematic
'[(1-(1H-\kN2-indazol-1-yl)-3-methyl-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2))(\h6-p-cymene)ruthenium(II)]'
_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
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.7827(7)
_cell_angle_beta                 99.4000(7)
_cell_angle_gamma                108.5729(6)
_cell_formula_units_Z            4
_cell_length_a                   11.4410(2)
_cell_length_b                   15.6073(3)
_cell_length_c                   17.4184(3)
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.268
_cell_measurement_theta_min      2.329
_cell_volume                     2687.88(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28022
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0834 before and 0.0579 after correction. 
The Ratio of minimum to maximum transmission is 0.8347. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       needle
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+3.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7544
_reflns_number_total             9774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04462k2.cif
_cod_data_source_block           hege576_p-1
_cod_depositor_comments
'Adding full bibliography for 7703315--7703322.cif.'
_cod_original_formula_sum        'C28.70 H27.75 N2 O3.17 Ru'
_cod_database_code               7703318
_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   0.976
_shelx_estimated_absorpt_t_min   0.887
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
Ru1B Ru 1.01252(3) 0.84727(2) 0.12863(2) 0.01903(9) Uani 1 1 d . . . . .
O2B O 1.1791(2) 0.82288(19) 0.16484(17) 0.0208(6) Uani 1 1 d . . . . .
O1B O 0.9880(2) 0.80917(19) 0.22952(16) 0.0202(6) Uani 1 1 d . . . . .
N2B N 0.9321(3) 0.6950(2) 0.0744(2) 0.0204(7) Uani 1 1 d . . . . .
N1B N 0.9513(3) 0.6567(2) 0.1337(2) 0.0183(7) Uani 1 1 d . . . . .
C11B C 0.8747(4) 0.6232(3) 0.0002(2) 0.0203(9) Uani 1 1 d . . . . .
H11B H 0.849958 0.630830 -0.051301 0.024 Uiso 1 1 calc R . . . .
O3B O 1.3334(3) 0.6913(2) 0.3483(2) 0.0421(9) Uani 1 1 d . . . . .
C24B C 1.0338(5) 0.9980(3) 0.1838(3) 0.0353(11) Uani 1 1 d . . . . .
H24B H 1.061166 1.042361 0.240775 0.042 Uiso 1 1 calc R . . . .
C4B C 1.2450(4) 0.7047(3) 0.3083(3) 0.0273(10) Uani 1 1 d . . . . .
C2B C 1.1667(4) 0.7714(3) 0.2116(2) 0.0208(9) Uani 1 1 d . . . . .
C20B C 0.8618(4) 0.8732(3) 0.0594(3) 0.0279(10) Uani 1 1 d . . . . .
H20B H 0.773754 0.831943 0.031348 0.033 Uiso 1 1 calc R . . . .
C1B C 1.0304(4) 0.7343(3) 0.2194(2) 0.0207(9) Uani 1 1 d . . . . .
C21B C 0.9555(4) 0.8722(3) 0.0151(3) 0.0258(10) Uani 1 1 d . . . . .
H21B H 0.928576 0.830386 -0.042597 0.031 Uiso 1 1 calc R . . . .
C13B C 0.9095(4) 0.5569(3) 0.0952(2) 0.0197(9) Uani 1 1 d . . . . .
C3B C 1.2651(4) 0.7539(3) 0.2509(3) 0.0249(9) Uani 1 1 d . . . . .
C9B C 0.8959(4) 0.6610(3) 0.3007(3) 0.0289(10) Uani 1 1 d . . . . .
H9B H 0.828006 0.674688 0.274847 0.035 Uiso 1 1 calc R . . . .
C12B C 0.8555(4) 0.5328(3) 0.0085(3) 0.0202(9) Uani 1 1 d . . . . .
C16B C 0.8044(4) 0.3644(3) -0.0171(3) 0.0272(10) Uani 1 1 d . . . . .
H16B H 0.767714 0.297557 -0.054268 0.033 Uiso 1 1 calc R . . . .
C19B C 0.8994(5) 0.9353(3) 0.1449(3) 0.0325(11) Uani 1 1 d . . . . .
C17B C 0.8021(4) 0.4346(3) -0.0481(3) 0.0243(9) Uani 1 1 d . . . . .
H17B H 0.765376 0.417559 -0.106353 0.029 Uiso 1 1 calc R . . . .
C5B C 1.1154(4) 0.6717(3) 0.3229(3) 0.0260(10) Uani 1 1 d . . . . .
C14B C 0.9124(4) 0.4850(3) 0.1270(3) 0.0261(10) Uani 1 1 d . . . . .
H14B H 0.948168 0.500914 0.185181 0.031 Uiso 1 1 calc R . . . .
C22B C 1.0866(4) 0.9314(3) 0.0543(3) 0.0303(10) Uani 1 1 d . . . . .
C10B C 1.0144(4) 0.6896(3) 0.2841(2) 0.0221(9) Uani 1 1 d . . . . .
C23B C 1.1233(5) 0.9948(3) 0.1400(3) 0.0361(12) Uani 1 1 d . . . . .
H23B H 1.211487 1.035949 0.167786 0.043 Uiso 1 1 calc R . . . .
C6B C 1.0942(5) 0.6218(3) 0.3773(3) 0.0372(12) Uani 1 1 d . . . . .
H6B H 1.162103 0.608800 0.404068 0.045 Uiso 1 1 calc R . . . .
C8B C 0.8780(5) 0.6124(4) 0.3551(3) 0.0381(12) Uani 1 1 d . . . . .
H8B H 0.797687 0.593188 0.367011 0.046 Uiso 1 1 calc R . . . .
C15B C 0.8605(4) 0.3899(3) 0.0692(3) 0.0304(10) Uani 1 1 d . . . . .
H15B H 0.862525 0.339368 0.088392 0.036 Uiso 1 1 calc R . . . .
C18B C 1.3975(4) 0.7913(4) 0.2411(3) 0.0349(11) Uani 1 1 d . . . . .
H18A H 1.453781 0.849270 0.291318 0.052 Uiso 1 1 calc GR . . . .
H18B H 1.393081 0.808681 0.191461 0.052 Uiso 1 1 calc GR . . . .
H18C H 1.432210 0.740413 0.233962 0.052 Uiso 1 1 calc GR . . . .
C26B C 0.7021(6) 0.8435(6) 0.1721(5) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.650395 0.824711 0.114388 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.648334 0.849397 0.210218 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.735370 0.793544 0.174585 0.112 Uiso 1 1 calc GR . . . .
C28B C 1.1862(5) 0.9220(5) 0.0081(4) 0.0571(17) Uani 1 1 d . . . . .
H28A H 1.262648 0.926777 0.046734 0.086 Uiso 1 1 calc GR . . . .
H28B H 1.210220 0.974639 -0.013107 0.086 Uiso 1 1 calc GR . . . .
H28C H 1.149947 0.858591 -0.039289 0.086 Uiso 1 1 calc GR . . . .
C7B C 0.9772(5) 0.5916(4) 0.3922(3) 0.0447(13) Uani 1 1 d . . . . .
H7B H 0.963602 0.556388 0.428055 0.054 Uiso 1 1 calc R . . . .
C25B C 0.8090(5) 0.9368(5) 0.1973(4) 0.0512(15) Uani 1 1 d . . . . .
H25B H 0.859283 0.953474 0.256177 0.061 Uiso 1 1 calc R . . . .
C27B C 0.7661(7) 1.0218(6) 0.1985(5) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.841768 1.081051 0.210698 0.128 Uiso 1 1 calc GR . . . .
H27B H 0.722233 1.033787 0.242078 0.128 Uiso 1 1 calc GR . . . .
H27C H 0.707017 1.004224 0.143458 0.128 Uiso 1 1 calc GR . . . .
Ru1A Ru 0.32863(3) 0.13798(2) 0.41188(2) 0.01920(9) Uani 1 1 d . . . . .
O1A O 0.1551(2) 0.14952(19) 0.38070(17) 0.0187(6) Uani 1 1 d . . . . .
O2A O 0.3405(3) 0.1869(2) 0.31172(17) 0.0265(7) Uani 1 1 d . . . . .
N2A N 0.3697(3) 0.2837(2) 0.4816(2) 0.0194(7) Uani 1 1 d . . . . .
N1A N 0.2840(3) 0.3142(2) 0.4455(2) 0.0185(7) Uani 1 1 d . . . . .
C20A C 0.4983(4) 0.1215(3) 0.4714(3) 0.0353(12) Uani 1 1 d . . . . .
H20A H 0.584793 0.166618 0.499782 0.042 Uiso 1 1 calc R . . . .
C22A C 0.3333(4) -0.0026(3) 0.3453(3) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.307744 -0.041731 0.286917 0.034 Uiso 1 1 calc R . . . .
C11A C 0.4506(4) 0.3573(3) 0.5508(2) 0.0192(8) Uani 1 1 d . . . . .
H11A H 0.519029 0.355004 0.588103 0.023 Uiso 1 1 calc R . . . .
C12A C 0.4198(4) 0.4401(3) 0.5607(2) 0.0195(9) Uani 1 1 d . . . . .
C19A C 0.4069(4) 0.1090(3) 0.5174(3) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.433313 0.146933 0.576124 0.038 Uiso 1 1 calc R . . . .
O3A O 0.1119(4) 0.3188(3) 0.1640(2) 0.0534(10) Uani 1 1 d . . . . .
C1A C 0.1861(4) 0.2343(3) 0.3657(2) 0.0199(9) Uani 1 1 d . . . . .
C13A C 0.3127(4) 0.4105(3) 0.4911(2) 0.0185(8) Uani 1 1 d . . . . .
C2A C 0.2590(4) 0.2266(3) 0.3001(3) 0.0244(9) Uani 1 1 d . . . . .
C16A C 0.4166(4) 0.5993(3) 0.6094(3) 0.0232(9) Uani 1 1 d . . . . .
H16A H 0.449682 0.664585 0.649432 0.028 Uiso 1 1 calc R . . . .
C17A C 0.4718(4) 0.5366(3) 0.6215(3) 0.0216(9) Uani 1 1 d . . . . .
H17A H 0.542765 0.557374 0.669223 0.026 Uiso 1 1 calc R . . . .
C15A C 0.3118(4) 0.5684(3) 0.5388(3) 0.0224(9) Uani 1 1 d . . . . .
H15A H 0.276782 0.614341 0.532488 0.027 Uiso 1 1 calc R . . . .
C4A C 0.1367(5) 0.2921(3) 0.2236(3) 0.0348(11) Uani 1 1 d . . . . .
C24A C 0.2785(4) 0.0421(3) 0.4786(3) 0.0273(10) Uani 1 1 d . . . . .
C23A C 0.2432(4) -0.0156(3) 0.3908(3) 0.0271(10) Uani 1 1 d . . . . .
H23A H 0.157873 -0.063121 0.362965 0.033 Uiso 1 1 calc R . . . .
C10A C 0.0725(4) 0.2616(3) 0.3466(3) 0.0241(9) Uani 1 1 d . . . . .
C14A C 0.2574(4) 0.4754(3) 0.4786(3) 0.0221(9) Uani 1 1 d . . . . .
H14A H 0.186588 0.456001 0.431258 0.027 Uiso 1 1 calc R . . . .
C21A C 0.4621(4) 0.0679(3) 0.3844(3) 0.0356(11) Uani 1 1 d . . . . .
C3A C 0.2381(4) 0.2588(3) 0.2355(3) 0.0306(11) Uani 1 1 d . . . . .
C7A C -0.1312(5) 0.3180(4) 0.3186(3) 0.0425(13) Uani 1 1 d . . . . .
H7A H -0.201542 0.336988 0.308803 0.051 Uiso 1 1 calc R . . . .
C9A C -0.0086(4) 0.2601(3) 0.3980(3) 0.0280(10) Uani 1 1 d . . . . .
H9A H 0.005781 0.239431 0.443402 0.034 Uiso 1 1 calc R . . . .
C8A C -0.1103(4) 0.2887(3) 0.3833(3) 0.0344(11) Uani 1 1 d . . . . .
H8A H -0.165388 0.287654 0.418599 0.041 Uiso 1 1 calc R . . . .
C5A C 0.0520(4) 0.2911(3) 0.2799(3) 0.0311(10) Uani 1 1 d . . . . .
C25A C 0.1746(5) 0.0334(3) 0.5226(3) 0.0366(12) Uani 1 1 d . . . . .
H25A H 0.092414 0.016157 0.479861 0.044 Uiso 1 1 calc R . . . .
C6A C -0.0531(4) 0.3209(3) 0.2674(3) 0.0362(12) Uani 1 1 d . . . . .
H6A H -0.068677 0.342852 0.222979 0.043 Uiso 1 1 calc R . . . .
C18A C 0.3193(5) 0.2538(4) 0.1756(3) 0.0397(12) Uani 1 1 d . . . . .
H18D H 0.405989 0.264104 0.205697 0.060 Uiso 1 1 calc GR . . . .
H18E H 0.324891 0.304640 0.152792 0.060 Uiso 1 1 calc GR . . . .
H18F H 0.280015 0.189379 0.129374 0.060 Uiso 1 1 calc GR . . . .
C26A C 0.1971(6) 0.1270(4) 0.5945(3) 0.0508(14) Uani 1 1 d . . . . .
H26D H 0.276351 0.145449 0.638334 0.076 Uiso 1 1 calc GR . . . .
H26E H 0.124162 0.116415 0.618243 0.076 Uiso 1 1 calc GR . . . .
H26F H 0.205257 0.179420 0.573436 0.076 Uiso 1 1 calc GR . . . .
C28A C 0.5506(5) 0.0888(4) 0.3307(4) 0.0535(16) Uani 1 1 d . . . . .
H28D H 0.510494 0.107601 0.287836 0.080 Uiso 1 1 calc GR . . . .
H28E H 0.565685 0.030074 0.303059 0.080 Uiso 1 1 calc GR . . . .
H28F H 0.632809 0.142328 0.366343 0.080 Uiso 1 1 calc GR . . . .
C27A C 0.1563(7) -0.0523(4) 0.5525(4) 0.0692(19) Uani 1 1 d . . . . .
H27D H 0.141562 -0.111665 0.504929 0.104 Uiso 1 1 calc GR . . . .
H27E H 0.081864 -0.063080 0.574818 0.104 Uiso 1 1 calc GR . . . .
H27F H 0.233658 -0.036430 0.596745 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.4637(16) 0.8056(17) 0.9525(13) 0.096(6) Uani 0.35 1 d D U P A 1
H6C H 0.411770 0.746253 0.902312 0.144 Uiso 0.35 1 calc GR . P A 1
H6D H 0.429347 0.802050 0.999905 0.144 Uiso 0.35 1 calc GR . P A 1
H6E H 0.553088 0.811390 0.966248 0.144 Uiso 0.35 1 calc GR . P A 1
O8 O 0.4831(18) 0.9992(14) 0.9814(10) 0.060(4) Uani 0.35 1 d D . P . .
C2AA C 0.4121(14) 0.8225(13) 0.8918(10) 0.061(5) Uani 0.35 1 d D U P B -2
H2AA H 0.452346 0.847135 0.853153 0.091 Uiso 0.35 1 calc GR . P B -2
H2AB H 0.321987 0.815241 0.879099 0.091 Uiso 0.35 1 calc GR . P B -2
H2AC H 0.415923 0.758905 0.885190 0.091 Uiso 0.35 1 calc GR . P B -2
C5 C 0.4855(19) 0.8963(17) 0.9844(11) 0.101(7) Uani 0.35 1 d D U P B -2
H5A H 0.574913 0.900691 1.000672 0.122 Uiso 0.35 1 calc R . P B -2
H5B H 0.440748 0.877415 1.024392 0.122 Uiso 0.35 1 calc R . P B -2
C1AA C 0.4584(17) 0.8997(17) 0.9343(13) 0.096(6) Uani 0.35 1 d D U P A 1
H1AA H 0.367783 0.886269 0.907702 0.115 Uiso 0.35 1 calc R . P A 1
H1AB H 0.507338 0.909506 0.893619 0.115 Uiso 0.35 1 calc R . P A 1
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_3
O2B Ru1B C24B 114.59(15) .
O2B Ru1B C20B 162.87(14) .
O2B Ru1B C21B 124.57(13) .
O2B Ru1B C19B 151.88(15) .
O2B Ru1B C22B 96.04(14) .
O2B Ru1B C23B 92.42(14) .
O1B Ru1B O2B 77.54(10) .
O1B Ru1B N2B 77.17(11) .
O1B Ru1B C24B 98.22(15) .
O1B Ru1B C20B 119.26(14) .
O1B Ru1B C21B 156.61(13) .
O1B Ru1B C19B 94.95(14) .
O1B Ru1B C22B 161.12(14) .
O1B Ru1B C23B 123.83(16) .
N2B Ru1B O2B 81.80(11) .
N2B Ru1B C24B 161.92(16) .
N2B Ru1B C20B 98.04(15) .
N2B Ru1B C21B 97.11(14) .
N2B Ru1B C19B 123.40(16) .
N2B Ru1B C22B 119.89(15) .
N2B Ru1B C23B 156.65(17) .
C24B Ru1B C21B 80.14(16) .
C24B Ru1B C22B 68.03(18) .
C24B Ru1B C23B 37.00(18) .
C20B Ru1B C24B 68.67(17) .
C20B Ru1B C21B 38.32(16) .
C20B Ru1B C19B 38.11(17) .
C20B Ru1B C22B 69.06(16) .
C20B Ru1B C23B 80.94(17) .
C21B Ru1B C22B 37.52(16) .
C21B Ru1B C23B 67.59(17) .
C19B Ru1B C24B 38.92(18) .
C19B Ru1B C21B 69.00(16) .
C19B Ru1B C22B 82.35(17) .
C19B Ru1B C23B 69.07(18) .
C23B Ru1B C22B 37.91(18) .
C2B O2B Ru1B 112.2(2) .
C1B O1B Ru1B 104.0(2) .
N1B N2B Ru1B 110.6(2) .
C11B N2B Ru1B 140.3(3) .
C11B N2B N1B 109.0(3) .
N2B N1B C1B 112.6(3) .
N2B N1B C13B 109.4(3) .
C13B N1B C1B 137.0(3) .
N2B C11B C12B 109.7(3) .
C19B C24B Ru1B 70.2(3) .
C23B C24B Ru1B 71.8(3) .
C23B C24B C19B 121.2(4) .
O3B C4B C3B 121.8(4) .
O3B C4B C5B 118.7(4) .
C3B C4B C5B 119.4(4) .
O2B C2B C1B 112.5(3) .
O2B C2B C3B 124.0(4) .
C3B C2B C1B 123.4(4) .
C21B C20B Ru1B 71.2(2) .
C19B C20B Ru1B 71.0(2) .
C19B C20B C21B 120.0(4) .
O1B C1B N1B 106.4(3) .
O1B C1B C2B 107.5(3) .
O1B C1B C10B 113.9(3) .
N1B C1B C2B 104.3(3) .
C10B C1B N1B 108.6(3) .
C10B C1B C2B 115.3(3) .
C20B C21B Ru1B 70.5(2) .
C22B C21B Ru1B 72.2(2) .
C22B C21B C20B 121.8(4) .
N1B C13B C12B 106.5(3) .
N1B C13B C14B 131.9(4) .
C14B C13B C12B 121.6(4) .
C4B C3B C18B 118.5(4) .
C2B C3B C4B 119.7(4) .
C2B C3B C18B 121.6(4) .
C8B C9B C10B 119.4(4) .
C11B C12B C13B 105.3(4) .
C17B C12B C11B 134.5(4) .
C17B C12B C13B 120.1(4) .
C17B C16B C15B 120.8(4) .
C24B C19B Ru1B 70.9(3) .
C24B C19B C25B 118.7(4) .
C20B C19B Ru1B 70.9(2) .
C20B C19B C24B 117.7(4) .
C20B C19B C25B 123.6(5) .
C25B C19B Ru1B 127.3(3) .
C16B C17B C12B 118.3(4) .
C10B C5B C4B 121.7(4) .
C10B C5B C6B 118.5(4) .
C6B C5B C4B 119.7(4) .
C15B C14B C13B 116.4(4) .
C21B C22B Ru1B 70.3(2) .
C21B C22B C23B 117.8(4) .
C21B C22B C28B 120.7(5) .
C23B C22B Ru1B 70.4(2) .
C23B C22B C28B 121.4(4) .
C28B C22B Ru1B 126.9(3) .
C9B C10B C1B 119.5(4) .
C5B C10B C1B 119.6(4) .
C5B C10B C9B 120.8(4) .
C24B C23B Ru1B 71.2(3) .
C24B C23B C22B 121.4(4) .
C22B C23B Ru1B 71.7(2) .
C7B C6B C5B 120.9(5) .
C9B C8B C7B 120.2(4) .
C14B C15B C16B 122.7(4) .
C6B C7B C8B 120.1(4) .
C19B C25B C27B 107.8(5) .
C26B C25B C19B 113.9(5) .
C26B C25B C27B 113.4(5) .
O1A Ru1A O2A 77.21(10) .
O1A Ru1A N2A 76.76(11) .
O1A Ru1A C20A 166.02(16) .
O1A Ru1A C22A 115.76(13) .
O1A Ru1A C19A 127.74(15) .
O1A Ru1A C24A 98.60(13) .
O1A Ru1A C23A 94.31(13) .
O1A Ru1A C21A 151.47(15) .
O2A Ru1A C20A 116.49(16) .
O2A Ru1A C22A 95.24(14) .
O2A Ru1A C19A 154.07(15) .
O2A Ru1A C24A 160.58(14) .
O2A Ru1A C23A 122.23(14) .
O2A Ru1A C21A 91.76(16) .
N2A Ru1A O2A 83.40(12) .
N2A Ru1A C20A 101.13(15) .
N2A Ru1A C22A 166.88(14) .
N2A Ru1A C19A 94.97(14) .
N2A Ru1A C24A 114.41(15) .
N2A Ru1A C23A 150.75(15) .
N2A Ru1A C21A 128.64(15) .
C20A Ru1A C21A 37.62(18) .
C22A Ru1A C20A 67.74(17) .
C22A Ru1A C21A 38.25(16) .
C19A Ru1A C20A 38.30(18) .
C19A Ru1A C22A 80.53(17) .
C19A Ru1A C24A 38.09(16) .
C19A Ru1A C23A 68.32(16) .
C19A Ru1A C21A 69.04(19) .
C24A Ru1A C20A 69.44(17) .
C24A Ru1A C22A 69.22(17) .
C24A Ru1A C23A 38.58(16) .
C24A Ru1A C21A 83.06(18) .
C23A Ru1A C20A 80.83(16) .
C23A Ru1A C22A 37.74(16) .
C23A Ru1A C21A 69.23(16) .
C1A O1A Ru1A 103.8(2) .
C2A O2A Ru1A 111.8(2) .
N1A N2A Ru1A 110.7(2) .
C11A N2A Ru1A 140.9(3) .
C11A N2A N1A 108.4(3) .
N2A N1A C1A 112.3(3) .
N2A N1A C13A 110.3(3) .
C13A N1A C1A 137.3(3) .
C19A C20A Ru1A 69.8(2) .
C21A C20A Ru1A 71.3(3) .
C21A C20A C19A 120.6(4) .
C23A C22A Ru1A 71.0(2) .
C23A C22A C21A 121.7(4) .
C21A C22A Ru1A 71.3(3) .
N2A C11A C12A 109.4(3) .
C11A C12A C13A 105.9(4) .
C17A C12A C11A 134.2(4) .
C17A C12A C13A 119.9(4) .
C20A C19A Ru1A 71.9(3) .
C24A C19A Ru1A 71.3(2) .
C24A C19A C20A 121.8(4) .
O1A C1A N1A 106.1(3) .
O1A C1A C2A 108.2(3) .
O1A C1A C10A 113.3(3) .
N1A C1A C2A 104.8(3) .
C10A C1A N1A 108.4(3) .
C10A C1A C2A 115.3(3) .
N1A C13A C12A 106.0(3) .
N1A C13A C14A 132.1(4) .
C14A C13A C12A 121.9(4) .
O2A C2A C1A 112.7(3) .
O2A C2A C3A 124.9(4) .
C3A C2A C1A 122.4(4) .
C17A C16A C15A 121.0(4) .
C16A C17A C12A 117.8(4) .
C14A C15A C16A 123.2(4) .
O3A C4A C3A 122.0(5) .
O3A C4A C5A 117.8(4) .
C3A C4A C5A 120.1(4) .
C19A C24A Ru1A 70.6(2) .
C19A C24A C23A 117.5(4) .
C19A C24A C25A 123.8(4) .
C23A C24A Ru1A 71.0(2) .
C23A C24A C25A 118.5(4) .
C25A C24A Ru1A 125.3(3) .
C22A C23A Ru1A 71.3(2) .
C22A C23A C24A 120.6(4) .
C24A C23A Ru1A 70.4(2) .
C9A C10A C1A 119.5(4) .
C5A C10A C1A 120.0(4) .
C5A C10A C9A 120.4(4) .
C15A C14A C13A 116.0(4) .
C20A C21A Ru1A 71.1(3) .
C20A C21A C22A 117.7(4) .
C20A C21A C28A 122.4(4) .
C22A C21A Ru1A 70.5(2) .
C22A C21A C28A 119.6(4) .
C28A C21A Ru1A 124.7(3) .
C2A C3A C4A 120.0(4) .
C2A C3A C18A 119.3(4) .
C4A C3A C18A 120.6(4) .
C8A C7A C6A 121.2(5) .
C8A C9A C10A 120.2(4) .
C7A C8A C9A 120.1(5) .
C10A C5A C4A 121.2(4) .
C10A C5A C6A 117.7(4) .
C6A C5A C4A 121.1(4) .
C24A C25A C26A 114.3(4) .
C24A C25A C27A 109.5(4) .
C26A C25A C27A 111.2(4) .
C7A C6A C5A 120.5(4) .
C2AA C5 O8 102.8(18) .
C6 C1AA O8 114.0(17) 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1B O2B 2.096(3) .
Ru1B O1B 2.053(3) .
Ru1B N2B 2.084(3) .
Ru1B C24B 2.167(4) .
Ru1B C20B 2.157(4) .
Ru1B C21B 2.167(4) .
Ru1B C19B 2.158(4) .
Ru1B C22B 2.192(4) .
Ru1B C23B 2.174(4) .
O2B C2B 1.301(5) .
O1B C1B 1.376(5) .
N2B N1B 1.363(4) .
N2B C11B 1.314(5) .
N1B C1B 1.507(5) .
N1B C13B 1.373(5) .
C11B C12B 1.413(5) .
O3B C4B 1.243(5) .
C24B C19B 1.441(7) .
C24B C23B 1.378(7) .
C4B C3B 1.439(6) .
C4B C5B 1.498(6) .
C2B C1B 1.525(5) .
C2B C3B 1.369(6) .
C20B C21B 1.419(6) .
C20B C19B 1.409(6) .
C1B C10B 1.503(5) .
C21B C22B 1.402(6) .
C13B C12B 1.414(5) .
C13B C14B 1.403(5) .
C3B C18B 1.499(6) .
C9B C10B 1.393(6) .
C9B C8B 1.385(6) .
C12B C17B 1.406(6) .
C16B C17B 1.366(6) .
C16B C15B 1.411(6) .
C19B C25B 1.488(6) .
C5B C10B 1.390(6) .
C5B C6B 1.403(6) .
C14B C15B 1.378(6) .
C22B C23B 1.419(7) .
C22B C28B 1.517(7) .
C6B C7B 1.367(7) .
C8B C7B 1.391(7) .
C26B C25B 1.452(8) .
C25B C27B 1.550(8) .
Ru1A O1A 2.051(2) .
Ru1A O2A 2.114(3) .
Ru1A N2A 2.078(3) .
Ru1A C20A 2.176(4) .
Ru1A C22A 2.168(4) .
Ru1A C19A 2.148(4) .
Ru1A C24A 2.157(4) .
Ru1A C23A 2.165(4) .
Ru1A C21A 2.178(4) .
O1A C1A 1.374(4) .
O2A C2A 1.295(5) .
N2A N1A 1.364(4) .
N2A C11A 1.320(5) .
N1A C1A 1.512(5) .
N1A C13A 1.366(5) .
C20A C19A 1.419(7) .
C20A C21A 1.404(7) .
C22A C23A 1.401(6) .
C22A C21A 1.424(6) .
C11A C12A 1.413(5) .
C12A C13A 1.413(5) .
C12A C17A 1.412(6) .
C19A C24A 1.405(6) .
O3A C4A 1.255(5) .
C1A C2A 1.518(6) .
C1A C10A 1.510(6) .
C13A C14A 1.405(5) .
C2A C3A 1.383(6) .
C16A C17A 1.370(6) .
C16A C15A 1.404(6) .
C15A C14A 1.369(6) .
C4A C3A 1.425(7) .
C4A C5A 1.487(7) .
C24A C23A 1.428(6) .
C24A C25A 1.509(6) .
C10A C9A 1.391(6) .
C10A C5A 1.386(6) .
C21A C28A 1.514(7) .
C3A C18A 1.507(6) .
C7A C8A 1.354(7) .
C7A C6A 1.362(7) .
C9A C8A 1.386(6) .
C5A C6A 1.430(6) .
C25A C26A 1.519(7) .
C25A C27A 1.544(6) .
C6 C1AA 1.61(2) .
O8 C5 1.63(2) .
O8 C1AA 1.64(2) 2_677
C2AA C5 1.562(18) .
