#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:21:16 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706011.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_7706011
loop_
_publ_author_name
'Khan, Farheen Fatima'
'Mondal, Saikat'
'Chandra, Shubhadeep'
'Neuman, Nicolas I.'
'Sarkar, Biprajit'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 On the non-innocence and reactive versus non-reactive nature of
 α-diketones in a set of diruthenium frameworks.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1106
_journal_page_last               1118
_journal_paper_doi               10.1039/d0dt03400b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
;
C54 H40 N8 O4 Ru2, 2(Cl O4), C6 H6
;
_chemical_formula_sum            'C60 H46 Cl2 N8 O12 Ru2'
_chemical_formula_weight         1344.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.235(3)
_cell_angle_beta                 103.995(3)
_cell_angle_gamma                115.029(3)
_cell_formula_units_Z            2
_cell_length_a                   15.5752(6)
_cell_length_b                   15.6427(5)
_cell_length_c                   16.7119(7)
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2960
_cell_measurement_theta_min      2.0410
_cell_volume                     3343.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer importe'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_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            65359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
C54 H40 N8 O4 Ru2, 2(Cl O4), 3(C6 H6)
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.151
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         12099
_refine_ls_number_restraints     2140
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0914
_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)+(0.1155P)²+8.2926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7563
_reflns_number_total             12099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03400b2.cif
_cod_data_source_block           '[2](ClO4)2'
_cod_depositor_comments
'Adding full bibliography for 7706011--7706012.cif.'
_cod_original_cell_volume        3343.3(2)
_cod_database_code               7706011
_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.
;
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.916
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
Ru1 Ru 0.80359(5) 0.66853(5) 0.41949(5) 0.0402(2) Uani 1 1 d . . . . .
Ru2 Ru 0.50382(5) 0.15900(5) 0.21680(4) 0.0416(2) Uani 1 1 d . . . . .
O1 O 0.8341(4) 0.6602(4) 0.5429(4) 0.0436(14) Uani 1 1 d . . . . .
O2 O 0.7473(4) 0.5172(4) 0.3619(4) 0.0372(13) Uani 1 1 d . . . . .
O3 O 0.5923(4) 0.3049(4) 0.3017(4) 0.0402(13) Uani 1 1 d . . . . .
O4 O 0.6309(4) 0.1476(4) 0.2195(4) 0.0467(14) Uani 1 1 d . . . . .
N5 N 0.4180(5) 0.0179(6) 0.1240(5) 0.056(2) Uani 1 1 d . . . . .
N6 N 0.4987(5) 0.1922(6) 0.1041(5) 0.0526(19) Uani 1 1 d . . . . .
C1 C 0.8032(6) 0.5764(6) 0.5586(5) 0.0381(19) Uani 1 1 d . . . . .
C2 C 0.8266(6) 0.5846(6) 0.6493(6) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.865188 0.650014 0.693812 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7956(6) 0.5016(6) 0.6749(6) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.811269 0.509723 0.735531 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7400(7) 0.4042(6) 0.6088(6) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.717748 0.346300 0.625197 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7181(6) 0.3925(6) 0.5222(6) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.680169 0.326212 0.479113 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7501(5) 0.4768(6) 0.4938(5) 0.0359(18) Uani 1 1 d . . . . .
C7 C 0.7320(5) 0.4563(6) 0.4025(5) 0.0345(18) Uani 1 1 d . . . . .
C8 C 0.6890(6) 0.3486(6) 0.3417(5) 0.0371(18) Uani 1 1 d . . . . .
C9 C 0.7566(6) 0.3108(6) 0.3337(5) 0.0384(19) Uani 1 1 d . . . . .
C10 C 0.7243(6) 0.2133(6) 0.2726(5) 0.0408(19) Uani 1 1 d . . . . .
C11 C 0.7999(7) 0.1861(6) 0.2714(6) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.780405 0.121280 0.232795 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9013(7) 0.2514(7) 0.3249(6) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.950155 0.230971 0.321857 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9340(6) 0.3482(6) 0.3842(6) 0.044(2) Uani 1 1 d . . . . .
H13 H 1.004163 0.393200 0.420117 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8617(6) 0.3752(6) 0.3884(5) 0.0408(19) Uani 1 1 d . . . . .
H14 H 0.882648 0.439241 0.429379 0.049 Uiso 1 1 calc R U . . .
N1 N 0.7567(9) 0.667(2) 0.2955(10) 0.043(3) Uani 0.493(16) 1 d DG U P A 1
C15 C 0.8144(10) 0.694(2) 0.2439(12) 0.050(3) Uani 0.493(16) 1 d DG U P A 1
H15A H 0.886873 0.727827 0.269916 0.060 Uiso 0.493(16) 1 calc R U P A 1
C16 C 0.7660(13) 0.6701(18) 0.1543(11) 0.056(3) Uani 0.493(16) 1 d DG U P A 1
H16A H 0.805434 0.688149 0.119037 0.068 Uiso 0.493(16) 1 calc R U P A 1
C17 C 0.6600(14) 0.6202(15) 0.1163(9) 0.057(3) Uani 0.493(16) 1 d DG U P A 1
H17A H 0.626920 0.604059 0.055011 0.068 Uiso 0.493(16) 1 calc R U P A 1
C18 C 0.6023(10) 0.5938(14) 0.1679(8) 0.057(3) Uani 0.493(16) 1 d DG U P A 1
H18A H 0.529844 0.559646 0.141864 0.068 Uiso 0.493(16) 1 calc R U P A 1
C19 C 0.6507(9) 0.6174(19) 0.2575(9) 0.046(3) Uani 0.493(16) 1 d DG U P A 1
C20 C 0.6018(8) 0.6096(14) 0.3191(8) 0.050(3) Uani 0.493(16) 1 d DG U P A 1
C21 C 0.4981(8) 0.5756(12) 0.2978(9) 0.056(3) Uani 0.493(16) 1 d DG U P A 1
H21A H 0.454832 0.555326 0.238447 0.067 Uiso 0.493(16) 1 calc R U P A 1
C22 C 0.4578(9) 0.5713(14) 0.3635(11) 0.062(3) Uani 0.493(16) 1 d DG U P A 1
H22A H 0.386916 0.548017 0.348966 0.074 Uiso 0.493(16) 1 calc R U P A 1
C23 C 0.5211(11) 0.6009(13) 0.4504(10) 0.057(3) Uani 0.493(16) 1 d DG U P A 1
H23A H 0.493523 0.597941 0.495281 0.068 Uiso 0.493(16) 1 calc R U P A 1
C24 C 0.6248(11) 0.6349(13) 0.4717(8) 0.053(3) Uani 0.493(16) 1 d DG U P A 1
H24A H 0.668047 0.655174 0.531077 0.063 Uiso 0.493(16) 1 calc R U P A 1
N2 N 0.6651(8) 0.6392(15) 0.4060(8) 0.046(3) Uani 0.493(16) 1 d DG U P A 1
N1A N 0.7538(8) 0.665(2) 0.2946(10) 0.044(3) Uani 0.507(16) 1 d DG U P A 2
C15A C 0.8199(10) 0.698(2) 0.2509(12) 0.052(3) Uani 0.507(16) 1 d DG U P A 2
H15B H 0.891282 0.726207 0.280684 0.062 Uiso 0.507(16) 1 calc R U P A 2
C16A C 0.7816(13) 0.6898(18) 0.1637(11) 0.058(3) Uani 0.507(16) 1 d DG U P A 2
H16B H 0.826809 0.712173 0.133792 0.069 Uiso 0.507(16) 1 calc R U P A 2
C17A C 0.6772(13) 0.6486(14) 0.1201(9) 0.058(4) Uani 0.507(16) 1 d DG U P A 2
H17B H 0.651036 0.642917 0.060448 0.070 Uiso 0.507(16) 1 calc R U P A 2
C18A C 0.6111(11) 0.6158(14) 0.1638(8) 0.054(3) Uani 0.507(16) 1 d DG U P A 2
H18B H 0.539735 0.587694 0.133995 0.064 Uiso 0.507(16) 1 calc R U P A 2
C19A C 0.6494(8) 0.6241(18) 0.2510(9) 0.046(3) Uani 0.507(16) 1 d DG U P A 2
C20A C 0.5901(8) 0.5890(12) 0.3015(7) 0.052(3) Uani 0.507(16) 1 d DG U P A 2
C21A C 0.4840(8) 0.5359(11) 0.2690(8) 0.055(3) Uani 0.507(16) 1 d DG U P A 2
H21B H 0.446206 0.512823 0.207558 0.066 Uiso 0.507(16) 1 calc R U P A 2
C22A C 0.4330(8) 0.5167(13) 0.3265(10) 0.061(3) Uani 0.507(16) 1 d DG U P A 2
H22B H 0.360446 0.480429 0.304325 0.073 Uiso 0.507(16) 1 calc R U P A 2
C23A C 0.4883(10) 0.5505(13) 0.4165(10) 0.058(3) Uani 0.507(16) 1 d DG U P A 2
H23B H 0.453441 0.537377 0.455753 0.069 Uiso 0.507(16) 1 calc R U P A 2
C24A C 0.5944(10) 0.6036(13) 0.4489(8) 0.048(3) Uani 0.507(16) 1 d DG U P A 2
H24B H 0.632197 0.626719 0.510417 0.057 Uiso 0.507(16) 1 calc R U P A 2
N2A N 0.6454(8) 0.6228(13) 0.3915(7) 0.043(3) Uani 0.507(16) 1 d DG U P A 2
N3 N 0.9494(4) 0.6989(5) 0.4299(9) 0.041(2) Uani 0.681(12) 1 d DG U P A 1
C25 C 0.9728(5) 0.6312(6) 0.3854(8) 0.045(2) Uani 0.681(12) 1 d DG U P A 1
H25A H 0.919620 0.565707 0.345882 0.054 Uiso 0.681(12) 1 calc R U P A 1
C26 C 1.0741(6) 0.6594(6) 0.3986(7) 0.049(3) Uani 0.681(12) 1 d DG U P A 1
H26A H 1.090083 0.613140 0.368195 0.058 Uiso 0.681(12) 1 calc R U P A 1
C27 C 1.1519(5) 0.7552(7) 0.4565(7) 0.052(3) Uani 0.681(12) 1 d DG U P A 1
H27A H 1.221093 0.774474 0.465510 0.062 Uiso 0.681(12) 1 calc R U P A 1
C28 C 1.1285(4) 0.8229(5) 0.5010(6) 0.048(3) Uani 0.681(12) 1 d DG U P A 1
H28A H 1.181641 0.888375 0.540512 0.057 Uiso 0.681(12) 1 calc R U P A 1
C29 C 1.0272(5) 0.7947(5) 0.4878(7) 0.046(2) Uani 0.681(12) 1 d DG U P A 1
C30 C 0.9924(5) 0.8570(5) 0.5264(6) 0.046(2) Uani 0.681(12) 1 d DG U P A 1
C31 C 1.0555(6) 0.9528(5) 0.5910(6) 0.057(3) Uani 0.681(12) 1 d DG U P A 1
H31A H 1.126961 0.978063 0.616558 0.068 Uiso 0.681(12) 1 calc R U P A 1
C32 C 1.0142(8) 1.0116(5) 0.6182(6) 0.057(3) Uani 0.681(12) 1 d DG U P A 1
H32A H 1.057434 1.077086 0.662356 0.069 Uiso 0.681(12) 1 calc R U P A 1
C33 C 0.9098(8) 0.9746(5) 0.5808(7) 0.055(3) Uani 0.681(12) 1 d DG U P A 1
H33A H 0.881531 1.014847 0.599401 0.066 Uiso 0.681(12) 1 calc R U P A 1
C34 C 0.8466(6) 0.8789(6) 0.5162(7) 0.050(2) Uani 0.681(12) 1 d DG U P A 1
H34A H 0.775153 0.853584 0.490648 0.060 Uiso 0.681(12) 1 calc R U P A 1
N4 N 0.8879(5) 0.8200(5) 0.4890(7) 0.047(2) Uani 0.681(12) 1 d DG U P A 1
N3A N 0.9452(9) 0.7170(11) 0.4357(19) 0.039(3) Uani 0.319(12) 1 d DG U P A 2
C25A C 0.9851(12) 0.6611(12) 0.3996(17) 0.041(3) Uani 0.319(12) 1 d DG U P A 2
H25B H 0.940509 0.594618 0.357418 0.049 Uiso 0.319(12) 1 calc R U P A 2
C26A C 1.0903(13) 0.7025(15) 0.4253(16) 0.048(3) Uani 0.319(12) 1 d DG U P A 2
H26B H 1.117588 0.664231 0.400719 0.058 Uiso 0.319(12) 1 calc R U P A 2
C27A C 1.1556(10) 0.7997(15) 0.4871(15) 0.050(3) Uani 0.319(12) 1 d DG U P A 2
H27B H 1.227487 0.827991 0.504682 0.060 Uiso 0.319(12) 1 calc R U P A 2
C28A C 1.1157(9) 0.8557(12) 0.5231(14) 0.052(4) Uani 0.319(12) 1 d DG U P A 2
H28B H 1.160309 0.922140 0.565342 0.062 Uiso 0.319(12) 1 calc R U P A 2
C29A C 1.0105(9) 0.8143(11) 0.4974(16) 0.047(3) Uani 0.319(12) 1 d DG U P A 2
C30A C 0.9603(10) 0.8642(11) 0.5272(13) 0.048(3) Uani 0.319(12) 1 d DG U P A 2
C31A C 1.0104(13) 0.9624(11) 0.5875(12) 0.056(3) Uani 0.319(12) 1 d DG U P A 2
H31B H 1.082302 0.996650 0.618397 0.067 Uiso 0.319(12) 1 calc R U P A 2
C32A C 0.9554(16) 1.0105(10) 0.6026(14) 0.058(4) Uani 0.319(12) 1 d DG U P A 2
H32B H 0.989697 1.077567 0.643779 0.070 Uiso 0.319(12) 1 calc R U P A 2
C33A C 0.8503(16) 0.9604(13) 0.5574(15) 0.050(4) Uani 0.319(12) 1 d DG U P A 2
H33B H 0.812663 0.993217 0.567672 0.060 Uiso 0.319(12) 1 calc R U P A 2
C34A C 0.8001(12) 0.8622(14) 0.4971(16) 0.052(3) Uani 0.319(12) 1 d DG U P A 2
H34B H 0.728232 0.827950 0.466180 0.063 Uiso 0.319(12) 1 calc R U P A 2
N4A N 0.8551(10) 0.8141(12) 0.4820(15) 0.050(3) Uani 0.319(12) 1 d DG U P A 2
C35 C 0.3766(7) -0.0687(6) 0.1406(7) 0.063(3) Uani 1 1 d . . . . .
H35 H 0.387212 -0.064870 0.199999 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3199(9) -0.1617(9) 0.0742(9) 0.091(4) Uani 1 1 d . . . . .
H36 H 0.290526 -0.221309 0.087490 0.109 Uiso 1 1 calc R U . . .
C37 C 0.3059(9) -0.1678(9) -0.0114(9) 0.093(4) Uani 1 1 d . . . . .
H37 H 0.267413 -0.231893 -0.057771 0.112 Uiso 1 1 calc R U . . .
C38 C 0.3474(8) -0.0818(9) -0.0303(7) 0.075(3) Uani 1 1 d . . . . .
H38 H 0.338405 -0.085846 -0.089488 0.090 Uiso 1 1 calc R U . . .
C39 C 0.4037(7) 0.0131(8) 0.0392(7) 0.062(3) Uani 1 1 d . . . . .
C40 C 0.4484(7) 0.1109(8) 0.0278(6) 0.060(3) Uani 1 1 d . . . . .
C41 C 0.4392(9) 0.1234(10) -0.0529(7) 0.082(4) Uani 1 1 d . . . . .
H41 H 0.400766 0.065892 -0.105868 0.099 Uiso 1 1 calc R U . . .
C42 C 0.4840(10) 0.2156(13) -0.0569(8) 0.097(4) Uani 1 1 d . . . . .
H42 H 0.481994 0.223487 -0.112033 0.116 Uiso 1 1 calc R U . . .
C43 C 0.5335(9) 0.3002(11) 0.0202(9) 0.087(4) Uani 1 1 d . . . . .
H43 H 0.561677 0.366490 0.018537 0.104 Uiso 1 1 calc R U . . .
C44 C 0.5403(7) 0.2845(8) 0.0993(7) 0.060(3) Uani 1 1 d . . . . .
H44 H 0.576093 0.341596 0.152538 0.072 Uiso 1 1 calc R U . . .
N7 N 0.5079(14) 0.1249(17) 0.3274(9) 0.041(2) Uani 0.521(17) 1 d DG U P B 1
C45 C 0.5714(14) 0.0927(17) 0.3676(11) 0.042(3) Uani 0.521(17) 1 d DG U P B 1
H45A H 0.609820 0.074565 0.338422 0.050 Uiso 0.521(17) 1 calc R U P B 1
C46 C 0.5787(14) 0.0868(15) 0.4507(11) 0.041(3) Uani 0.521(17) 1 d DG U P B 1
H46A H 0.622173 0.064764 0.478187 0.049 Uiso 0.521(17) 1 calc R U P B 1
C47 C 0.5226(13) 0.1133(14) 0.4934(9) 0.040(4) Uani 0.521(17) 1 d DG U P B 1
H47A H 0.527567 0.109324 0.550176 0.048 Uiso 0.521(17) 1 calc R U P B 1
C48 C 0.4590(13) 0.1456(15) 0.4532(9) 0.039(3) Uani 0.521(17) 1 d DG U P B 1
H48A H 0.420607 0.163684 0.482401 0.047 Uiso 0.521(17) 1 calc R U P B 1
C49 C 0.4517(13) 0.1514(16) 0.3702(9) 0.041(2) Uani 0.521(17) 1 d DG U P B 1
C50 C 0.3841(11) 0.1755(13) 0.3194(8) 0.048(2) Uani 0.521(17) 1 d DG U P B 1
C51 C 0.3155(11) 0.1973(11) 0.3461(9) 0.056(3) Uani 0.521(17) 1 d DG U P B 1
H51A H 0.311093 0.195862 0.401552 0.067 Uiso 0.521(17) 1 calc R U P B 1
C52 C 0.2532(12) 0.2212(12) 0.2916(11) 0.062(3) Uani 0.521(17) 1 d DG U P B 1
H52A H 0.206355 0.236138 0.309871 0.074 Uiso 0.521(17) 1 calc R U P B 1
C53 C 0.2596(11) 0.2233(13) 0.2105(11) 0.059(3) Uani 0.521(17) 1 d DG U P B 1
H53A H 0.217115 0.239685 0.173243 0.071 Uiso 0.521(17) 1 calc R U P B 1
C54 C 0.3282(11) 0.2015(13) 0.1838(9) 0.057(3) Uani 0.521(17) 1 d DG U P B 1
H54A H 0.332613 0.202957 0.128296 0.069 Uiso 0.521(17) 1 calc R U P B 1
N8 N 0.3905(11) 0.1776(14) 0.2382(8) 0.050(3) Uani 0.521(17) 1 d DG U P B 1
N7A N 0.4938(15) 0.1246(19) 0.3292(10) 0.045(3) Uani 0.479(17) 1 d DG U P B 2
C45A C 0.5604(15) 0.1010(18) 0.3786(12) 0.040(3) Uani 0.479(17) 1 d DG U P B 2
H45B H 0.603115 0.084104 0.354832 0.048 Uiso 0.479(17) 1 calc R U P B 2
C46A C 0.5644(15) 0.1020(16) 0.4629(11) 0.037(3) Uani 0.479(17) 1 d DG U P B 2
H46B H 0.609914 0.085903 0.496633 0.044 Uiso 0.479(17) 1 calc R U P B 2
C47A C 0.5019(14) 0.1267(15) 0.4977(10) 0.041(4) Uani 0.479(17) 1 d DG U P B 2
H47B H 0.504671 0.127434 0.555225 0.049 Uiso 0.479(17) 1 calc R U P B 2
C48A C 0.4354(14) 0.1503(17) 0.4482(9) 0.041(3) Uani 0.479(17) 1 d DG U P B 2
H48B H 0.392628 0.167165 0.472018 0.049 Uiso 0.479(17) 1 calc R U P B 2
C49A C 0.4313(14) 0.1492(18) 0.3640(9) 0.046(3) Uani 0.479(17) 1 d DG U P B 2
C50A C 0.3603(11) 0.1621(14) 0.3038(9) 0.050(3) Uani 0.479(17) 1 d DG U P B 2
C51A C 0.2778(12) 0.1676(13) 0.3171(10) 0.059(3) Uani 0.479(17) 1 d DG U P B 2
H51B H 0.267283 0.165055 0.370391 0.071 Uiso 0.479(17) 1 calc R U P B 2
C52A C 0.2106(12) 0.1767(14) 0.2523(12) 0.064(3) Uani 0.479(17) 1 d DG U P B 2
H52B H 0.154196 0.180455 0.261312 0.077 Uiso 0.479(17) 1 calc R U P B 2
C53A C 0.2260(12) 0.1804(14) 0.1742(11) 0.064(3) Uani 0.479(17) 1 d DG U P B 2
H53B H 0.180076 0.186628 0.129957 0.077 Uiso 0.479(17) 1 calc R U P B 2
C54A C 0.3085(13) 0.1749(14) 0.1610(9) 0.060(3) Uani 0.479(17) 1 d DG U P B 2
H54B H 0.319044 0.177402 0.107680 0.072 Uiso 0.479(17) 1 calc R U P B 2
N8A N 0.3757(12) 0.1657(15) 0.2258(9) 0.051(3) Uani 0.479(17) 1 d DG U P B 2
Cl1 Cl 0.3670(3) 0.1167(2) -0.3255(2) 0.0873(10) Uani 1 1 d D . . . .
O5 O 0.4819(10) 0.1422(12) -0.2899(11) 0.128(5) Uani 0.573(8) 1 d D U P C 1
O6 O 0.3252(11) 0.0351(9) -0.2917(9) 0.088(4) Uani 0.573(8) 1 d D U P C 1
O7 O 0.3379(14) 0.0745(12) -0.4177(7) 0.083(5) Uani 0.573(8) 1 d D U P C 1
O8 O 0.3704(15) 0.2009(11) -0.2863(11) 0.142(5) Uani 0.573(8) 1 d D U P C 1
O5A O 0.2814(12) 0.1303(14) -0.3110(12) 0.101(4) Uani 0.427(8) 1 d D U P C 2
O6A O 0.3280(18) 0.0419(14) -0.4104(10) 0.085(6) Uani 0.427(8) 1 d D U P C 2
O7A O 0.4351(15) 0.2147(12) -0.3290(15) 0.133(5) Uani 0.427(8) 1 d D U P C 2
O8A O 0.4184(17) 0.0971(17) -0.2580(12) 0.129(5) Uani 0.427(8) 1 d D U P C 2
Cl2 Cl 0.7470(6) 0.6026(5) -0.0770(3) 0.0855(18) Uani 0.636(8) 1 d D U P D 1
O9 O 0.8472(10) 0.6481(13) -0.0059(10) 0.113(4) Uani 0.636(8) 1 d D U P D 1
O10 O 0.7569(11) 0.5932(11) -0.1611(8) 0.104(3) Uani 0.636(8) 1 d D U P D 1
O11 O 0.6812(10) 0.5091(9) -0.0738(9) 0.101(3) Uani 0.636(8) 1 d D U P D 1
O12 O 0.7092(12) 0.6721(10) -0.0604(10) 0.107(4) Uani 0.636(8) 1 d D U P D 1
Cl2A Cl 0.7998(11) 0.6198(10) -0.0833(9) 0.095(2) Uani 0.364(8) 1 d . U P D 2
O9A O 0.8373(17) 0.6643(16) -0.1455(14) 0.098(4) Uani 0.364(8) 1 d D U P D 2
O10A O 0.7623(17) 0.5105(13) -0.1255(15) 0.104(3) Uani 0.364(8) 1 d D U P D 2
O11A O 0.7163(19) 0.632(2) -0.0794(19) 0.103(3) Uani 0.364(8) 1 d D U P D 2
O12A O 0.8811(18) 0.660(2) -0.0022(14) 0.105(4) Uani 0.364(8) 1 d D U P D 2
C1S C 0.1295(6) -0.4347(5) -0.0247(4) 0.086(2) Uani 1 1 d G U . . .
H1S H 0.142558 -0.441787 0.031373 0.104 Uiso 1 1 calc R U . . .
C2S C 0.0615(6) -0.4018(5) -0.0530(5) 0.084(2) Uani 1 1 d G U . . .
H2S H 0.028027 -0.386487 -0.016304 0.100 Uiso 1 1 calc R U . . .
C3S C 0.0423(5) -0.3914(5) -0.1350(6) 0.088(2) Uani 1 1 d G U . . .
H3S H -0.004168 -0.368961 -0.154374 0.106 Uiso 1 1 calc R U . . .
C4S C 0.0912(6) -0.4139(5) -0.1887(4) 0.091(2) Uani 1 1 d G U . . .
H4S H 0.078167 -0.406734 -0.244768 0.109 Uiso 1 1 calc R U . . .
C5S C 0.1593(6) -0.4467(5) -0.1604(5) 0.092(2) Uani 1 1 d G U . . .
H5S H 0.192698 -0.462034 -0.197093 0.111 Uiso 1 1 calc R U . . .
C6S C 0.1784(5) -0.4571(5) -0.0784(6) 0.089(2) Uani 1 1 d G U . . .
H6S H 0.224894 -0.479561 -0.059023 0.107 Uiso 1 1 calc R U . . .
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
N3A Ru1 N4A 82.7(4) . . ?
N2 Ru1 N1 81.7(5) . . ?
N3A Ru1 N1A 97.6(11) . . ?
N4A Ru1 N1A 97.6(13) . . ?
N2 Ru1 N4 102.5(6) . . ?
N1 Ru1 N4 100.7(10) . . ?
N3A Ru1 O2 99.3(4) . . ?
N2 Ru1 O2 88.5(6) . . ?
N4A Ru1 O2 176.2(8) . . ?
N1 Ru1 O2 86.0(10) . . ?
N1A Ru1 O2 85.4(10) . . ?
N4 Ru1 O2 167.8(3) . . ?
N3A Ru1 O1 89.7(10) . . ?
N2 Ru1 O1 92.3(4) . . ?
N4A Ru1 O1 85.2(8) . . ?
N1 Ru1 O1 173.5(4) . . ?
N1A Ru1 O1 172.5(4) . . ?
N4 Ru1 O1 82.9(4) . . ?
O2 Ru1 O1 91.5(2) . . ?
N2 Ru1 N3 178.4(6) . . ?
N1 Ru1 N3 96.7(6) . . ?
N4 Ru1 N3 78.1(2) . . ?
O2 Ru1 N3 91.1(2) . . ?
O1 Ru1 N3 89.3(5) . . ?
N3A Ru1 N2A 173.8(11) . . ?
N4A Ru1 N2A 95.1(6) . . ?
N1A Ru1 N2A 76.9(4) . . ?
O2 Ru1 N2A 83.2(5) . . ?
O1 Ru1 N2A 95.9(4) . . ?
N8 Ru2 N7 80.1(5) . . ?
N8 Ru2 N5 98.6(6) . . ?
N7 Ru2 N5 99.9(7) . . ?
N8 Ru2 O3 83.0(5) . . ?
N7 Ru2 O3 84.8(6) . . ?
N5 Ru2 O3 175.2(3) . . ?
N8 Ru2 N6 99.9(4) . . ?
N7 Ru2 N6 179.5(7) . . ?
N5 Ru2 N6 79.6(3) . . ?
O3 Ru2 N6 95.7(3) . . ?
N8 Ru2 O4 169.5(4) . . ?
N7 Ru2 O4 90.8(4) . . ?
N5 Ru2 O4 88.0(3) . . ?
O3 Ru2 O4 91.2(2) . . ?
N6 Ru2 O4 89.3(3) . . ?
N5 Ru2 N8A 92.7(6) . . ?
O3 Ru2 N8A 88.6(6) . . ?
N6 Ru2 N8A 96.8(4) . . ?
O4 Ru2 N8A 173.9(4) . . ?
N5 Ru2 N7A 99.8(7) . . ?
O3 Ru2 N7A 85.0(7) . . ?
N6 Ru2 N7A 173.8(4) . . ?
O4 Ru2 N7A 96.9(4) . . ?
N8A Ru2 N7A 77.0(5) . . ?
C1 O1 Ru1 124.6(5) . . ?
C7 O2 Ru1 124.4(5) . . ?
C8 O3 Ru2 124.2(5) . . ?
C10 O4 Ru2 126.0(5) . . ?
C35 N5 C39 119.4(8) . . ?
C35 N5 Ru2 125.2(6) . . ?
C39 N5 Ru2 115.4(6) . . ?
C44 N6 C40 118.3(9) . . ?
C44 N6 Ru2 126.5(7) . . ?
C40 N6 Ru2 115.1(7) . . ?
O1 C1 C6 125.9(7) . . ?
O1 C1 C2 117.1(7) . . ?
C6 C1 C2 117.0(7) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 122.0(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 117.3(7) . . ?
C7 C6 C1 123.9(7) . . ?
C5 C6 C1 118.7(7) . . ?
O2 C7 C6 128.4(7) . . ?
O2 C7 C8 112.2(7) . . ?
C6 C7 C8 119.4(7) . . ?
O3 C8 C9 129.0(7) . . ?
O3 C8 C7 111.4(6) . . ?
C9 C8 C7 119.6(7) . . ?
C14 C9 C8 117.3(7) . . ?
C14 C9 C10 119.1(7) . . ?
C8 C9 C10 123.6(7) . . ?
O4 C10 C11 117.4(7) . . ?
O4 C10 C9 125.1(7) . . ?
C11 C10 C9 117.5(7) . . ?
C12 C11 C10 121.5(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.4(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C9 122.3(7) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
C15 N1 C19 120.0 . . ?
C15 N1 Ru1 128.2(4) . . ?
C19 N1 Ru1 110.8(5) . . ?
N1 C15 C16 120.0 . . ?
N1 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 N1 120.0 . . ?
C18 C19 C20 124.9(4) . . ?
N1 C19 C20 114.3(4) . . ?
C21 C20 N2 120.0 . . ?
C21 C20 C19 124.6(3) . . ?
N2 C20 C19 115.4(3) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
N2 C24 C23 120.0 . . ?
N2 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 N2 C20 120.0 . . ?
C24 N2 Ru1 126.1(5) . . ?
C20 N2 Ru1 113.4(5) . . ?
C15A N1A C19A 120.0 . . ?
C15A N1A Ru1 122.0(4) . . ?
C19A N1A Ru1 117.9(4) . . ?
C16A C15A N1A 120.0 . . ?
C16A C15A H15B 120.0 . . ?
N1A C15A H15B 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16B 120.0 . . ?
C17A C16A H16B 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C18A C17A H17B 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18B 120.0 . . ?
C19A C18A H18B 120.0 . . ?
C18A C19A N1A 120.0 . . ?
C18A C19A C20A 125.6(3) . . ?
N1A C19A C20A 114.3(3) . . ?
C21A C20A N2A 120.0 . . ?
C21A C20A C19A 124.6(3) . . ?
N2A C20A C19A 114.9(4) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21B 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C24A C23A H23B 120.0 . . ?
N2A C24A C23A 120.0 . . ?
N2A C24A H24B 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C24A N2A C20A 120.0 . . ?
C24A N2A Ru1 126.2(5) . . ?
C20A N2A Ru1 112.0(5) . . ?
C25 N3 C29 120.0 . . ?
C25 N3 Ru1 125.0(3) . . ?
C29 N3 Ru1 115.0(3) . . ?
N3 C25 C26 120.0 . . ?
N3 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 N3 120.0 . . ?
C28 C29 C30 125.9(3) . . ?
N3 C29 C30 114.1(3) . . ?
C31 C30 N4 120.0 . . ?
C31 C30 C29 124.7(3) . . ?
N4 C30 C29 115.0(3) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 N4 120.0 . . ?
C33 C34 H34A 120.0 . . ?
N4 C34 H34A 120.0 . . ?
C34 N4 C30 120.0 . . ?
C34 N4 Ru1 123.9(3) . . ?
C30 N4 Ru1 114.4(3) . . ?
C25A N3A C29A 120.0 . . ?
C25A N3A Ru1 126.3(5) . . ?
C29A N3A Ru1 113.3(5) . . ?
N3A C25A C26A 120.0 . . ?
N3A C25A H25B 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26B 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27B 120.0 . . ?
C26A C27A H27B 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28B 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C28A C29A N3A 120.0 . . ?
C28A C29A C30A 125.5(3) . . ?
N3A C29A C30A 114.5(3) . . ?
C31A C30A N4A 120.0 . . ?
C31A C30A C29A 124.2(4) . . ?
N4A C30A C29A 115.1(4) . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C32A C31A H31B 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32B 120.0 . . ?
C31A C32A H32B 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33B 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C33A C34A N4A 120.0 . . ?
C33A C34A H34B 120.0 . . ?
N4A C34A H34B 120.0 . . ?
C34A N4A C30A 120.0 . . ?
C34A N4A Ru1 128.9(5) . . ?
C30A N4A Ru1 110.0(6) . . ?
N5 C35 C36 121.9(11) . . ?
N5 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 119.3(12) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.2(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.3(11) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
N5 C39 C38 119.9(10) . . ?
N5 C39 C40 115.2(8) . . ?
C38 C39 C40 124.9(10) . . ?
N6 C40 C41 120.6(10) . . ?
N6 C40 C39 114.5(9) . . ?
C41 C40 C39 124.8(10) . . ?
C42 C41 C40 120.6(12) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 119.6(12) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 117.8(12) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
N6 C44 C43 122.8(11) . . ?
N6 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C45 N7 C49 120.0 . . ?
C45 N7 Ru2 125.5(4) . . ?
C49 N7 Ru2 113.8(5) . . ?
C46 C45 N7 120.0 . . ?
C46 C45 H45A 120.0 . . ?
N7 C45 H45A 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C48 C49 N7 120.0 . . ?
C48 C49 C50 125.4(3) . . ?
N7 C49 C50 114.4(3) . . ?
C51 C50 N8 120.0 . . ?
C51 C50 C49 124.6(3) . . ?
N8 C50 C49 115.4(3) . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
N8 C54 C53 120.0 . . ?
N8 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C54 N8 C50 120.0 . . ?
C54 N8 Ru2 125.4(5) . . ?
C50 N8 Ru2 114.3(5) . . ?
C45A N7A C49A 120.0 . . ?
C45A N7A Ru2 123.6(5) . . ?
C49A N7A Ru2 114.8(5) . . ?
N7A C45A C46A 120.0 . . ?
N7A C45A H45B 120.0 . . ?
C46A C45A H45B 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C47A C46A H46B 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47B 120.0 . . ?
C46A C47A H47B 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48B 120.0 . . ?
C49A C48A H48B 120.0 . . ?
C48A C49A N7A 120.0 . . ?
C48A C49A C50A 125.5(3) . . ?
N7A C49A C50A 114.2(3) . . ?
C51A C50A N8A 120.0 . . ?
C51A C50A C49A 124.7(3) . . ?
N8A C50A C49A 115.3(3) . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51B 120.0 . . ?
C52A C51A H51B 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52B 120.0 . . ?
C51A C52A H52B 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53B 120.0 . . ?
C54A C53A H53B 120.0 . . ?
N8A C54A C53A 120.0 . . ?
N8A C54A H54B 120.0 . . ?
C53A C54A H54B 120.0 . . ?
C54A N8A C50A 120.0 . . ?
C54A N8A Ru2 124.6(5) . . ?
C50A N8A Ru2 115.4(5) . . ?
O8 Cl1 O7 123.5(10) . . ?
O8A Cl1 O6A 113.3(11) . . ?
O8 Cl1 O6 115.8(10) . . ?
O7 Cl1 O6 109.0(8) . . ?
O8A Cl1 O7A 110.6(11) . . ?
O6A Cl1 O7A 107.6(11) . . ?
O8A Cl1 O5A 113.3(11) . . ?
O6A Cl1 O5A 108.6(11) . . ?
O7A Cl1 O5A 102.8(9) . . ?
O8 Cl1 O5 104.2(9) . . ?
O7 Cl1 O5 102.1(9) . . ?
O6 Cl1 O5 97.4(8) . . ?
O11 Cl2 O10 112.4(8) . . ?
O11 Cl2 O12 110.5(9) . . ?
O10 Cl2 O12 107.5(8) . . ?
O11 Cl2 O9 108.9(9) . . ?
O10 Cl2 O9 110.8(9) . . ?
O12 Cl2 O9 106.6(9) . . ?
O12A Cl2A O11A 115.6(17) . . ?
O12A Cl2A O9A 109.6(14) . . ?
O11A Cl2A O9A 108.5(15) . . ?
O12A Cl2A O10A 109.7(15) . . ?
O11A Cl2A O10A 108.8(15) . . ?
O9A Cl2A O10A 103.9(13) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
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 N3A 1.930(13) . ?
Ru1 N2 1.949(12) . ?
Ru1 N4A 1.990(13) . ?
Ru1 N1 2.016(17) . ?
Ru1 N1A 2.025(16) . ?
Ru1 N4 2.038(6) . ?
Ru1 O2 2.042(5) . ?
Ru1 O1 2.047(6) . ?
Ru1 N3 2.067(6) . ?
Ru1 N2A 2.147(12) . ?
Ru2 N8 2.007(12) . ?
Ru2 N7 2.023(15) . ?
Ru2 N5 2.028(7) . ?
Ru2 O3 2.035(5) . ?
Ru2 N6 2.050(8) . ?
Ru2 O4 2.053(6) . ?
Ru2 N8A 2.081(14) . ?
Ru2 N7A 2.084(17) . ?
O1 C1 1.301(9) . ?
O2 C7 1.260(9) . ?
O3 C8 1.278(9) . ?
O4 C10 1.297(9) . ?
N5 C35 1.355(11) . ?
N5 C39 1.360(12) . ?
N6 C44 1.338(11) . ?
N6 C40 1.358(12) . ?
C1 C6 1.430(11) . ?
C1 C2 1.435(11) . ?
C2 C3 1.380(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(11) . ?
C7 C8 1.520(10) . ?
C8 C9 1.426(10) . ?
C9 C14 1.423(11) . ?
C9 C10 1.436(11) . ?
C10 C11 1.416(11) . ?
C11 C12 1.379(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.414(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N1 C15 1.3900 . ?
N1 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.418(5) . ?
C20 C21 1.3900 . ?
C20 N2 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 N2 1.3900 . ?
C24 H24A 0.9500 . ?
N1A C15A 1.3900 . ?
N1A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15B 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16B 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17B 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18B 0.9500 . ?
C19A C20A 1.417(5) . ?
C20A C21A 1.3900 . ?
C20A N2A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21B 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9500 . ?
C24A N2A 1.3900 . ?
C24A H24B 0.9500 . ?
N3 C25 1.3900 . ?
N3 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.418(4) . ?
C30 C31 1.3900 . ?
C30 N4 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 N4 1.3900 . ?
C34 H34A 0.9500 . ?
N3A C25A 1.3900 . ?
N3A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25B 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26B 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27B 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28B 0.9500 . ?
C29A C30A 1.418(5) . ?
C30A C31A 1.3900 . ?
C30A N4A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31B 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32B 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33B 0.9500 . ?
C34A N4A 1.3900 . ?
C34A H34B 0.9500 . ?
C35 C36 1.373(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.466(14) . ?
C40 C41 1.385(14) . ?
C41 C42 1.335(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(14) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N7 C45 1.3900 . ?
N7 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9500 . ?
C49 C50 1.417(4) . ?
C50 C51 1.3900 . ?
C50 N8 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9500 . ?
C54 N8 1.3900 . ?
C54 H54A 0.9500 . ?
N7A C45A 1.3900 . ?
N7A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46B 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47B 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48B 0.9500 . ?
C49A C50A 1.418(4) . ?
C50A C51A 1.3900 . ?
C50A N8A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A H51B 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52B 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53B 0.9500 . ?
C54A N8A 1.3900 . ?
C54A H54B 0.9500 . ?
Cl1 O8 1.312(12) . ?
Cl1 O8A 1.388(14) . ?
Cl1 O7 1.412(11) . ?
Cl1 O6A 1.425(13) . ?
Cl1 O6 1.467(10) . ?
Cl1 O7A 1.473(14) . ?
Cl1 O5A 1.501(13) . ?
Cl1 O5 1.579(12) . ?
Cl2 O11 1.409(11) . ?
Cl2 O10 1.435(11) . ?
Cl2 O12 1.449(11) . ?
Cl2 O9 1.469(12) . ?
Cl2A O12A 1.40(2) . ?
Cl2A O11A 1.41(2) . ?
Cl2A O9A 1.47(2) . ?
Cl2A O10A 1.49(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16A O9 0.95 2.37 3.24(2) 151.9 . yes
C24 H24A O1 0.95 2.51 3.006(16) 112.5 . yes
C15A H15B N3A 0.95 2.58 3.10(4) 115.3 . yes
C21A H21B O11A 0.95 2.57 3.38(3) 143.6 2_665 yes
C25 H25A O2 0.95 2.56 3.067(9) 113.6 . yes
C28A H28B O6A 0.95 2.35 3.06(3) 131.1 1_666 yes
C34A H34B Cl1 0.95 2.96 3.55(2) 122.1 2_665 yes
C38 H38 O4 0.95 2.43 3.256(12) 145.9 2_655 yes
C44 H44 O3 0.95 2.65 3.194(12) 116.7 . yes
C45 H45A O4 0.95 2.52 3.01(2) 112.6 . yes
C45 H45A O6 0.95 2.42 3.292(18) 152.3 2_655 yes
C46 H46A O7 0.95 2.58 3.30(2) 132.5 2_655 yes
C48 H48A O7 0.95 2.63 3.27(2) 125.0 1_556 yes
C53 H53A O10 0.95 2.53 3.241(19) 131.7 2_665 yes
C53A H53B O9A 0.95 2.43 3.07(3) 124.4 2_665 yes
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
Ru1 O1 C1 C6 5.1(10) . . . . ?
Ru1 O1 C1 C2 -176.5(5) . . . . ?
O1 C1 C2 C3 178.0(7) . . . . ?
C6 C1 C2 C3 -3.5(11) . . . . ?
C1 C2 C3 C4 1.3(12) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 C6 0.4(13) . . . . ?
C4 C5 C6 C7 173.8(7) . . . . ?
C4 C5 C6 C1 -2.7(12) . . . . ?
O1 C1 C6 C7 6.1(12) . . . . ?
C2 C1 C6 C7 -172.2(7) . . . . ?
O1 C1 C6 C5 -177.5(7) . . . . ?
C2 C1 C6 C5 4.1(10) . . . . ?
Ru1 O2 C7 C6 -0.6(10) . . . . ?
Ru1 O2 C7 C8 179.6(4) . . . . ?
C5 C6 C7 O2 174.8(7) . . . . ?
C1 C6 C7 O2 -8.8(12) . . . . ?
C5 C6 C7 C8 -5.4(10) . . . . ?
C1 C6 C7 C8 171.0(7) . . . . ?
Ru2 O3 C8 C9 3.9(11) . . . . ?
Ru2 O3 C8 C7 -178.2(5) . . . . ?
O2 C7 C8 O3 -83.0(8) . . . . ?
C6 C7 C8 O3 97.2(8) . . . . ?
O2 C7 C8 C9 95.1(8) . . . . ?
C6 C7 C8 C9 -84.7(9) . . . . ?
O3 C8 C9 C14 -178.3(8) . . . . ?
C7 C8 C9 C14 4.0(11) . . . . ?
O3 C8 C9 C10 3.1(13) . . . . ?
C7 C8 C9 C10 -174.7(7) . . . . ?
Ru2 O4 C10 C11 172.4(5) . . . . ?
Ru2 O4 C10 C9 -6.5(11) . . . . ?
C14 C9 C10 O4 179.8(7) . . . . ?
C8 C9 C10 O4 -1.6(13) . . . . ?
C14 C9 C10 C11 0.9(11) . . . . ?
C8 C9 C10 C11 179.5(8) . . . . ?
O4 C10 C11 C12 179.3(8) . . . . ?
C9 C10 C11 C12 -1.7(12) . . . . ?
C10 C11 C12 C13 0.8(13) . . . . ?
C11 C12 C13 C14 1.1(13) . . . . ?
C12 C13 C14 C9 -1.9(13) . . . . ?
C8 C9 C14 C13 -177.7(8) . . . . ?
C10 C9 C14 C13 1.0(12) . . . . ?
C19 N1 C15 C16 0.0 . . . . ?
Ru1 N1 C15 C16 168(2) . . . . ?
N1 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 N1 0.0 . . . . ?
C17 C18 C19 C20 169(2) . . . . ?
C15 N1 C19 C18 0.0 . . . . ?
Ru1 N1 C19 C18 -169.7(19) . . . . ?
C15 N1 C19 C20 -170.2(19) . . . . ?
Ru1 N1 C19 C20 20.1(16) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
N1 C19 C20 C21 170.8(13) . . . . ?
C18 C19 C20 N2 -178.6(13) . . . . ?
N1 C19 C20 N2 -9.0(16) . . . . ?
N2 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C22 -179.7(19) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N2 0.0 . . . . ?
C23 C24 N2 C20 0.0 . . . . ?
C23 C24 N2 Ru1 -172.0(14) . . . . ?
C21 C20 N2 C24 0.0 . . . . ?
C19 C20 N2 C24 179.8(17) . . . . ?
C21 C20 N2 Ru1 172.9(13) . . . . ?
C19 C20 N2 Ru1 -7.3(15) . . . . ?
C19A N1A C15A C16A 0.0 . . . . ?
Ru1 N1A C15A C16A 177(2) . . . . ?
N1A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A N1A 0.0 . . . . ?
C17A C18A C19A C20A -177(2) . . . . ?
C15A N1A C19A C18A 0.0 . . . . ?
Ru1 N1A C19A C18A -177(2) . . . . ?
C15A N1A C19A C20A 176.9(19) . . . . ?
Ru1 N1A C19A C20A 0.0(17) . . . . ?
C18A C19A C20A C21A 4(3) . . . . ?
N1A C19A C20A C21A -173.1(12) . . . . ?
C18A C19A C20A N2A -168.1(13) . . . . ?
N1A C19A C20A N2A 15.2(15) . . . . ?
N2A C20A C21A C22A 0.0 . . . . ?
C19A C20A C21A C22A -171.3(18) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A N2A 0.0 . . . . ?
C23A C24A N2A C20A 0.0 . . . . ?
C23A C24A N2A Ru1 -163.5(12) . . . . ?
C21A C20A N2A C24A 0.0 . . . . ?
C19A C20A N2A C24A 172.1(16) . . . . ?
C21A C20A N2A Ru1 165.7(11) . . . . ?
C19A C20A N2A Ru1 -22.1(14) . . . . ?
C29 N3 C25 C26 0.0 . . . . ?
Ru1 N3 C25 C26 -179.0(11) . . . . ?
N3 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 N3 0.0 . . . . ?
C27 C28 C29 C30 -177.7(11) . . . . ?
C25 N3 C29 C28 0.0 . . . . ?
Ru1 N3 C29 C28 179.1(10) . . . . ?
C25 N3 C29 C30 178.0(10) . . . . ?
Ru1 N3 C29 C30 -2.9(9) . . . . ?
C28 C29 C30 C31 -7.2(14) . . . . ?
N3 C29 C30 C31 174.9(7) . . . . ?
C28 C29 C30 N4 166.7(7) . . . . ?
N3 C29 C30 N4 -11.2(9) . . . . ?
N4 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C32 173.6(10) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 N4 0.0 . . . . ?
C33 C34 N4 C30 0.0 . . . . ?
C33 C34 N4 Ru1 164.1(8) . . . . ?
C31 C30 N4 C34 0.0 . . . . ?
C29 C30 N4 C34 -174.2(9) . . . . ?
C31 C30 N4 Ru1 -165.5(8) . . . . ?
C29 C30 N4 Ru1 20.2(8) . . . . ?
C29A N3A C25A C26A 0.0 . . . . ?
Ru1 N3A C25A C26A -172(2) . . . . ?
N3A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C28A C29A N3A 0.0 . . . . ?
C27A C28A C29A C30A -178(2) . . . . ?
C25A N3A C29A C28A 0.0 . . . . ?
Ru1 N3A C29A C28A 173(2) . . . . ?
C25A N3A C29A C30A 178(2) . . . . ?
Ru1 N3A C29A C30A -8.4(19) . . . . ?
C28A C29A C30A C31A 0(3) . . . . ?
N3A C29A C30A C31A -178.7(15) . . . . ?
C28A C29A C30A N4A 170.1(16) . . . . ?
N3A C29A C30A N4A -8.2(19) . . . . ?
N4A C30A C31A C32A 0.0 . . . . ?
C29A C30A C31A C32A 170(2) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A N4A 0.0 . . . . ?
C33A C34A N4A C30A 0.0 . . . . ?
C33A C34A N4A Ru1 167(2) . . . . ?
C31A C30A N4A C34A 0.0 . . . . ?
C29A C30A N4A C34A -171(2) . . . . ?
C31A C30A N4A Ru1 -169.1(17) . . . . ?
C29A C30A N4A Ru1 20.0(18) . . . . ?
C39 N5 C35 C36 -0.4(15) . . . . ?
Ru2 N5 C35 C36 -179.5(8) . . . . ?
N5 C35 C36 C37 1.2(18) . . . . ?
C35 C36 C37 C38 -0.7(19) . . . . ?
C36 C37 C38 C39 -0.6(18) . . . . ?
C35 N5 C39 C38 -1.0(14) . . . . ?
Ru2 N5 C39 C38 178.3(7) . . . . ?
C35 N5 C39 C40 177.9(8) . . . . ?
Ru2 N5 C39 C40 -2.8(11) . . . . ?
C37 C38 C39 N5 1.5(16) . . . . ?
C37 C38 C39 C40 -177.3(10) . . . . ?
C44 N6 C40 C41 -1.0(14) . . . . ?
Ru2 N6 C40 C41 179.7(8) . . . . ?
C44 N6 C40 C39 -178.9(8) . . . . ?
Ru2 N6 C40 C39 1.8(10) . . . . ?
N5 C39 C40 N6 0.7(12) . . . . ?
C38 C39 C40 N6 179.5(9) . . . . ?
N5 C39 C40 C41 -177.2(10) . . . . ?
C38 C39 C40 C41 1.7(16) . . . . ?
N6 C40 C41 C42 3.3(18) . . . . ?
C39 C40 C41 C42 -179.0(11) . . . . ?
C40 C41 C42 C43 -5(2) . . . . ?
C41 C42 C43 C44 4.5(19) . . . . ?
C40 N6 C44 C43 0.5(14) . . . . ?
Ru2 N6 C44 C43 179.8(8) . . . . ?
C42 C43 C44 N6 -2.3(16) . . . . ?
C49 N7 C45 C46 0.0 . . . . ?
Ru2 N7 C45 C46 169.9(14) . . . . ?
N7 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N7 0.0 . . . . ?
C47 C48 C49 C50 174.8(17) . . . . ?
C45 N7 C49 C48 0.0 . . . . ?
Ru2 N7 C49 C48 -171.0(12) . . . . ?
C45 N7 C49 C50 -175.4(15) . . . . ?
Ru2 N7 C49 C50 13.6(13) . . . . ?
C48 C49 C50 C51 0.3(19) . . . . ?
N7 C49 C50 C51 175.4(10) . . . . ?
C48 C49 C50 N8 179.6(9) . . . . ?
N7 C49 C50 N8 -5.3(13) . . . . ?
N8 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C52 179.2(14) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 N8 0.0 . . . . ?
C53 C54 N8 C50 0.0 . . . . ?
C53 C54 N8 Ru2 -172.9(12) . . . . ?
C51 C50 N8 C54 0.0 . . . . ?
C49 C50 N8 C54 -179.3(13) . . . . ?
C51 C50 N8 Ru2 173.7(11) . . . . ?
C49 C50 N8 Ru2 -5.6(12) . . . . ?
C49A N7A C45A C46A 0.0 . . . . ?
Ru2 N7A C45A C46A 165.0(15) . . . . ?
N7A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A N7A 0.0 . . . . ?
C47A C48A C49A C50A 173.5(18) . . . . ?
C45A N7A C49A C48A 0.0 . . . . ?
Ru2 N7A C49A C48A -166.2(14) . . . . ?
C45A N7A C49A C50A -174.2(16) . . . . ?
Ru2 N7A C49A C50A 19.6(14) . . . . ?
C48A C49A C50A C51A -7(2) . . . . ?
N7A C49A C50A C51A 167.0(11) . . . . ?
C48A C49A C50A N8A 175.4(10) . . . . ?
N7A C49A C50A N8A -10.8(15) . . . . ?
N8A C50A C51A C52A 0.0 . . . . ?
C49A C50A C51A C52A -177.7(16) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A N8A 0.0 . . . . ?
C53A C54A N8A C50A 0.0 . . . . ?
C53A C54A N8A Ru2 -179.0(13) . . . . ?
C51A C50A N8A C54A 0.0 . . . . ?
C49A C50A N8A C54A 177.9(14) . . . . ?
C51A C50A N8A Ru2 179.1(12) . . . . ?
C49A C50A N8A Ru2 -3.0(13) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
