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#$Date: 2024-04-05 02:34:01 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714994.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_7714994
loop_
_publ_author_name
'Li, Ting-Ya'
'Su, Shao-Dong'
'He, Yong'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Syntheses, crystal structures and MMCT properties of diruthenium-based
 cyanido-bridged RuV/VI2-NC-RuII complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5010
_journal_page_last               5019
_journal_paper_doi               10.1039/d3dt01861j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C72 H69 Cl2 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1790.33
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2c391v
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.1569(12)
_cell_angle_beta                 91.5001(12)
_cell_angle_gamma                101.5263(12)
_cell_formula_units_Z            2
_cell_length_a                   10.59036(15)
_cell_length_b                   13.36324(19)
_cell_length_c                   27.4852(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3743.96(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.854
_diffrn_reflns_theta_min         2.846
_exptl_absorpt_coefficient_mu    4.695
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         13705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0466
_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)+(0.0429P)²+17.6212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12376
_reflns_number_total             13705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01861j2.cif
_cod_data_source_block           cp1ru-ru2yh_auto
_cod_depositor_comments
'Adding full bibliography for 7714990--7714997.cif.'
_cod_database_code               7714994
_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   0.202
_shelx_estimated_absorpt_t_max   0.651
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
Ru2 Ru 0.51453(3) 0.79240(2) 0.72177(2) 0.01632(8) Uani 1 1 d . . . . .
Ru1 Ru 0.52403(3) 0.85034(2) 0.64760(2) 0.01747(8) Uani 1 1 d . . . . .
Ru3 Ru 0.33115(3) 0.53190(2) 0.82144(2) 0.01866(9) Uani 1 1 d . . . . .
P1 P 0.50710(10) 0.45893(8) 0.82022(4) 0.0199(2) Uani 1 1 d . . . . .
P2 P 0.40638(10) 0.60331(8) 0.90132(4) 0.0202(2) Uani 1 1 d . . . . .
P3 P 0.05776(13) 0.18406(13) 0.65261(5) 0.0415(3) Uani 1 1 d . . . . .
P4 P -0.09305(14) 0.81102(12) 0.89444(5) 0.0406(3) Uani 1 1 d . . . . .
Cl46 Cl -0.08432(18) 1.16980(15) 0.95404(6) 0.0637(4) Uani 1 1 d . . . . .
Cl48 Cl 0.15346(19) 1.14084(14) 0.90735(7) 0.0691(5) Uani 1 1 d . . . . .
O2 O 0.4107(3) 0.6505(2) 0.68315(11) 0.0231(5) Uani 1 1 d . . . . .
O1 O 0.4314(3) 0.7025(2) 0.60969(11) 0.0231(5) Uani 1 1 d . . . . .
F43 F -0.2228(3) 0.7828(3) 0.86075(11) 0.0487(8) Uani 1 1 d . . . . .
F41 F -0.1445(3) 0.7247(3) 0.92526(12) 0.0495(8) Uani 1 1 d . . . . .
F36 F 0.1499(3) 0.1800(3) 0.69903(12) 0.0526(9) Uani 1 1 d . . . . .
F34 F -0.0342(3) 0.1852(3) 0.60584(12) 0.0604(10) Uani 1 1 d . . . . .
N3 N 0.6025(3) 0.9899(3) 0.68329(13) 0.0190(7) Uani 1 1 d . . . . .
N6 N 0.6864(3) 0.7436(3) 0.70911(13) 0.0187(7) Uani 1 1 d . . . . .
F40 F -0.1535(3) 0.8917(3) 0.93271(13) 0.0567(9) Uani 1 1 d . . . . .
F45 F -0.0336(4) 0.7303(3) 0.85644(13) 0.0610(10) Uani 1 1 d . . . . .
N2 N 0.3425(3) 0.8455(3) 0.73161(13) 0.0198(7) Uani 1 1 d . . . . .
N1 N 0.3468(3) 0.8762(3) 0.65118(13) 0.0214(8) Uani 1 1 d . . . . .
N4 N 0.6182(3) 0.9316(3) 0.75756(13) 0.0183(7) Uani 1 1 d . . . . .
F33 F 0.1695(3) 0.2635(3) 0.63425(16) 0.0633(10) Uani 1 1 d . . . . .
N5 N 0.6843(3) 0.7995(3) 0.63451(13) 0.0195(7) Uani 1 1 d . . . . .
N7 N 0.4887(3) 0.7223(3) 0.78429(13) 0.0207(7) Uani 1 1 d . . . . .
F38 F 0.1079(4) 0.0892(3) 0.62195(13) 0.0586(9) Uani 1 1 d . . . . .
F42 F -0.0418(4) 0.9022(3) 0.86506(16) 0.0738(12) Uani 1 1 d . . . . .
F35 F -0.0558(4) 0.1027(4) 0.67111(14) 0.0785(14) Uani 1 1 d . . . . .
F44 F 0.0375(4) 0.8437(4) 0.92758(17) 0.0740(12) Uani 1 1 d . . . . .
C53 C 0.6471(4) 1.0121(3) 0.73222(15) 0.0177(8) Uani 1 1 d . . . . .
C54 C 0.7225(4) 1.1077(3) 0.75493(16) 0.0212(9) Uani 1 1 d . . . . .
H54 H 0.740091 1.163001 0.736952 0.025 Uiso 1 1 calc R U . . .
C72 C 0.7501(4) 0.7076(3) 0.74363(16) 0.0213(9) Uani 1 1 d . . . . .
H72 H 0.716520 0.708364 0.775378 0.026 Uiso 1 1 calc R U . . .
F37 F 0.0057(4) 0.2759(4) 0.68365(16) 0.0982(19) Uani 1 1 d . . . . .
C74 C 0.7333(4) 0.8104(4) 0.58696(16) 0.0237(9) Uani 1 1 d . . . . .
C68 C 0.7413(4) 0.7490(3) 0.66503(15) 0.0189(8) Uani 1 1 d . . . . .
C55 C 0.7715(4) 1.1228(3) 0.80289(17) 0.0229(9) Uani 1 1 d . . . . .
C81 C 0.2828(4) 0.8766(3) 0.69390(16) 0.0217(9) Uani 1 1 d . . . . .
C69 C 0.8501(4) 0.7063(3) 0.65338(16) 0.0219(9) Uani 1 1 d . . . . .
H69 H 0.882609 0.705672 0.621454 0.026 Uiso 1 1 calc R U . . .
C56 C 0.7391(4) 1.0400(3) 0.82883(16) 0.0230(9) Uani 1 1 d . . . . .
H56 H 0.769402 1.048466 0.862445 0.028 Uiso 1 1 calc R U . . .
C1 C 0.4359(4) 0.6503(3) 0.80085(15) 0.0190(9) Uani 1 1 d . . . . .
C83 C 0.1110(4) 0.9167(3) 0.74520(17) 0.0247(9) Uani 1 1 d . . . . .
C50 C 0.3929(4) 0.6322(3) 0.63523(16) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.5947(4) 0.4449(3) 0.76393(17) 0.0243(9) Uani 1 1 d . . . . .
C57 C 0.6641(4) 0.9476(3) 0.80554(15) 0.0211(9) Uani 1 1 d . . . . .
H57 H 0.643392 0.892632 0.823532 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5533(5) 0.4739(3) 0.72119(17) 0.0255(9) Uani 1 1 d . . . . .
H15 H 0.477666 0.501938 0.720837 0.031 Uiso 1 1 calc R U . . .
C82 C 0.1678(4) 0.9133(4) 0.70045(17) 0.0246(9) Uani 1 1 d . . . . .
H82 H 0.128910 0.935866 0.673946 0.030 Uiso 1 1 calc R U . . .
C80 C 1.0250(4) 0.6174(4) 0.67695(18) 0.0295(10) Uani 1 1 d . . . . .
H80A H 1.035661 0.606771 0.641221 0.044 Uiso 1 1 calc R U . . .
H80B H 1.011885 0.550381 0.687922 0.044 Uiso 1 1 calc R U . . .
H80C H 1.102576 0.663687 0.694479 0.044 Uiso 1 1 calc R U . . .
C88 C 0.2793(4) 0.8709(3) 0.60491(16) 0.0219(9) Uani 1 1 d . . . . .
C11 C 0.5640(4) 0.5705(4) 0.91492(17) 0.0251(9) Uani 1 1 d . . . . .
H11A H 0.621010 0.631144 0.936080 0.030 Uiso 1 1 calc R U . . .
H11B H 0.550668 0.512203 0.933306 0.030 Uiso 1 1 calc R U . . .
C65 C 0.4838(4) 1.1241(3) 0.67567(17) 0.0242(9) Uani 1 1 d . . . . .
H65 H 0.438873 1.108937 0.703825 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5821(4) 1.0735(3) 0.66020(15) 0.0199(9) Uani 1 1 d . . . . .
C12 C 0.6285(4) 0.5398(3) 0.86715(17) 0.0241(9) Uani 1 1 d . . . . .
H12A H 0.695588 0.500900 0.873544 0.029 Uiso 1 1 calc R U . . .
H12B H 0.670690 0.603057 0.855049 0.029 Uiso 1 1 calc R U . . .
C70 C 0.9100(4) 0.6655(3) 0.68804(17) 0.0237(9) Uani 1 1 d . . . . .
C85 C 0.2851(4) 0.8492(3) 0.77528(16) 0.0221(9) Uani 1 1 d . . . . .
H85 H 0.325501 0.827582 0.801730 0.027 Uiso 1 1 calc R U . . .
C71 C 0.8600(4) 0.6704(3) 0.73496(16) 0.0236(9) Uani 1 1 d . . . . .
H71 H 0.902415 0.647789 0.760602 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4841(4) 0.3273(3) 0.83326(16) 0.0234(9) Uani 1 1 d . . . . .
C84 C 0.1722(4) 0.8824(4) 0.78316(17) 0.0253(9) Uani 1 1 d . . . . .
H84 H 0.135156 0.882246 0.814259 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2615(5) 0.6206(4) 0.98696(17) 0.0292(10) Uani 1 1 d . . . . .
H21 H 0.279504 0.693593 0.988368 0.035 Uiso 1 1 calc R U . . .
C0AA C 0.4282(4) 0.7444(4) 0.91652(16) 0.0245(9) Uani 1 1 d . . . . .
C64 C 0.4511(5) 1.1967(3) 0.65014(19) 0.0285(10) Uani 1 1 d . . . . .
H64 H 0.382916 1.230588 0.660444 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3111(4) 0.5565(4) 0.95033(16) 0.0245(9) Uani 1 1 d . . . . .
C89 C 0.3374(5) 0.9324(4) 0.57212(16) 0.0261(10) Uani 1 1 d . . . . .
H89 H 0.416069 0.981417 0.581797 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6174(5) 1.1718(4) 0.59515(18) 0.0320(11) Uani 1 1 d . . . . .
H62 H 0.663800 1.189076 0.567629 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5448(5) 0.8096(4) 0.93355(19) 0.0344(11) Uani 1 1 d . . . . .
H5 H 0.618122 0.781004 0.938714 0.041 Uiso 1 1 calc R U . . .
C92 C 0.1068(5) 0.7900(4) 0.54388(18) 0.0317(11) Uani 1 1 d . . . . .
H92 H 0.027648 0.741590 0.534184 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3329(6) 0.8945(4) 0.91873(19) 0.0366(12) Uani 1 1 d . . . . .
H8 H 0.259881 0.923671 0.913584 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3215(5) 0.7874(4) 0.90831(18) 0.0314(11) Uani 1 1 d . . . . .
H9 H 0.241163 0.743458 0.895625 0.038 Uiso 1 1 calc R U . . .
C91 C 0.1653(5) 0.8509(4) 0.51102(17) 0.0324(11) Uani 1 1 d . . . . .
H91 H 0.126280 0.843766 0.478730 0.039 Uiso 1 1 calc R U . . .
C98 C 0.1386(4) 0.5594(4) 0.79780(17) 0.0264(10) Uani 1 1 d . . . . .
H98 H 0.120346 0.627132 0.802177 0.032 Uiso 1 1 calc R U . . .
C93 C 0.1651(5) 0.8007(4) 0.59069(17) 0.0273(10) Uani 1 1 d . . . . .
H93 H 0.125934 0.759202 0.613148 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7318(5) 0.4210(4) 0.67929(19) 0.0360(12) Uani 1 1 d . . . . .
H17 H 0.777865 0.411974 0.650178 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2101(5) 0.4077(4) 0.98419(18) 0.0322(11) Uani 1 1 d . . . . .
H24 H 0.193308 0.334872 0.983521 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5425(5) 0.3029(4) 0.87448(18) 0.0293(10) Uani 1 1 d . . . . .
H27 H 0.597193 0.356295 0.897553 0.035 Uiso 1 1 calc R U . . .
C30 C 0.3834(5) 0.1456(4) 0.80831(18) 0.0320(11) Uani 1 1 d . . . . .
H30 H 0.328155 0.091956 0.785565 0.038 Uiso 1 1 calc R U . . .
C79 C 0.6790(5) 0.7402(5) 0.54486(19) 0.0414(13) Uani 1 1 d . . . . .
H79 H 0.613341 0.681663 0.547170 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5176(5) 1.2197(4) 0.60979(18) 0.0303(11) Uani 1 1 d . . . . .
H63 H 0.494405 1.268893 0.591986 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6512(4) 1.0984(4) 0.62019(17) 0.0269(10) Uani 1 1 d . . . . .
H61 H 0.720551 1.065692 0.610101 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4491(6) 0.9584(4) 0.93641(19) 0.0403(13) Uani 1 1 d . . . . .
H7 H 0.455784 1.031526 0.943972 0.048 Uiso 1 1 calc R U . . .
C75 C 0.8291(5) 0.8956(4) 0.5840(2) 0.0340(11) Uani 1 1 d . . . . .
H75 H 0.866888 0.942789 0.613131 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4416(5) 0.1223(4) 0.84883(19) 0.0338(11) Uani 1 1 d . . . . .
H29 H 0.427186 0.052584 0.854039 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7755(5) 0.3926(4) 0.7219(2) 0.0370(12) Uani 1 1 d . . . . .
H18 H 0.851668 0.365321 0.722142 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3231(5) 0.5286(4) 0.61104(18) 0.0348(11) Uani 1 1 d . . . . .
H52A H 0.324533 0.479516 0.633569 0.052 Uiso 1 1 calc R U . . .
H52B H 0.364578 0.505836 0.580783 0.052 Uiso 1 1 calc R U . . .
H52C H 0.233430 0.531078 0.602574 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1853(5) 0.5776(4) 1.02166(18) 0.0342(11) Uani 1 1 d . . . . .
H22 H 0.150685 0.621575 1.046472 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2849(5) 0.4495(4) 0.94906(17) 0.0277(10) Uani 1 1 d . . . . .
H25 H 0.318288 0.405123 0.924053 0.033 Uiso 1 1 calc R U . . .
C94 C -0.0095(5) 0.9590(4) 0.75374(19) 0.0333(11) Uani 1 1 d . . . . .
H94A H 0.013475 1.030591 0.772204 0.050 Uiso 1 1 calc R U . . .
H94B H -0.067107 0.915996 0.772809 0.050 Uiso 1 1 calc R U . . .
H94C H -0.053409 0.958121 0.721786 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1592(4) 0.3996(4) 0.8106(2) 0.0352(12) Uani 1 1 d . . . . .
H101 H 0.157733 0.340491 0.825613 0.042 Uiso 1 1 calc R U . . .
C99 C 0.1948(4) 0.5096(4) 0.75592(18) 0.0313(11) Uani 1 1 d . . . . .
H99 H 0.220059 0.538491 0.727595 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1597(5) 0.4726(4) 1.02038(18) 0.0340(11) Uani 1 1 d . . . . .
H23 H 0.107555 0.444007 1.044214 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6223(5) 0.4620(4) 0.67869(18) 0.0318(11) Uani 1 1 d . . . . .
H16 H 0.594018 0.482190 0.649488 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4048(5) 0.2476(4) 0.80028(17) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.364525 0.262724 0.771920 0.035 Uiso 1 1 calc R U . . .
C97 C 0.1147(4) 0.4899(4) 0.83167(19) 0.0300(10) Uani 1 1 d . . . . .
C102 C 0.0407(5) 0.5053(5) 0.8766(2) 0.0398(13) Uani 1 1 d . . . . .
H10A H 0.059676 0.459563 0.898852 0.060 Uiso 1 1 calc R U . . .
H10B H -0.051921 0.488517 0.866997 0.060 Uiso 1 1 calc R U . . .
H10C H 0.065597 0.577814 0.893691 0.060 Uiso 1 1 calc R U . . .
C100 C 0.2063(5) 0.4114(4) 0.7638(2) 0.0359(12) Uani 1 1 d . . . . .
H100 H 0.239633 0.361428 0.741644 0.043 Uiso 1 1 calc R U . . .
C66 C 0.8591(5) 1.2226(4) 0.82714(19) 0.0324(11) Uani 1 1 d . . . . .
H66A H 0.891305 1.262743 0.801810 0.049 Uiso 1 1 calc R U . . .
H66B H 0.932164 1.207354 0.845080 0.049 Uiso 1 1 calc R U . . .
H66C H 0.811310 1.262876 0.850410 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7072(5) 0.4045(4) 0.7638(2) 0.0339(11) Uani 1 1 d . . . . .
H19 H 0.736690 0.385021 0.792975 0.041 Uiso 1 1 calc R U . . .
C90 C 0.2784(5) 0.9207(4) 0.52530(18) 0.0335(11) Uani 1 1 d . . . . .
H90 H 0.317481 0.962061 0.502753 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5210(5) 0.2004(4) 0.8820(2) 0.0355(12) Uani 1 1 d . . . . .
H28 H 0.561369 0.184312 0.910067 0.043 Uiso 1 1 calc R U . . .
C78 C 0.7230(6) 0.7573(6) 0.4987(2) 0.0516(17) Uani 1 1 d . . . . .
H78 H 0.688599 0.709004 0.469420 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5564(6) 0.9171(4) 0.9433(2) 0.0420(13) Uani 1 1 d . . . . .
H6 H 0.637388 0.961548 0.954585 0.050 Uiso 1 1 calc R U . . .
C77 C 0.8154(6) 0.8434(6) 0.4957(2) 0.0491(17) Uani 1 1 d . . . . .
H77 H 0.842237 0.856120 0.464223 0.059 Uiso 1 1 calc R U . . .
C76 C 0.8692(6) 0.9111(5) 0.5377(2) 0.0455(15) Uani 1 1 d . . . . .
H76 H 0.934816 0.969580 0.535206 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0506(7) 1.1120(5) 0.9546(2) 0.0552(16) Uani 1 1 d . . . . .
H47A H 0.020998 1.035747 0.950443 0.066 Uiso 1 1 calc R U . . .
H47B H 0.099599 1.136898 0.987122 0.066 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 0.0140 0.0070 '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 0.3280 0.5430 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0580 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2540 0.3330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
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
N4 Ru2 N6 88.64(14) . . ?
N4 Ru2 O2 178.30(13) . . ?
N6 Ru2 O2 90.65(13) . . ?
N4 Ru2 N2 90.87(13) . . ?
N6 Ru2 N2 177.16(13) . . ?
O2 Ru2 N2 89.76(13) . . ?
N4 Ru2 N7 96.63(14) . . ?
N6 Ru2 N7 91.65(13) . . ?
O2 Ru2 N7 84.93(13) . . ?
N2 Ru2 N7 91.18(13) . . ?
N4 Ru2 Ru1 90.87(10) . . ?
N6 Ru2 Ru1 89.63(9) . . ?
O2 Ru2 Ru1 87.59(8) . . ?
N2 Ru2 Ru1 87.59(9) . . ?
N7 Ru2 Ru1 172.42(10) . . ?
N3 Ru1 N5 97.90(15) . . ?
N3 Ru1 N1 93.32(15) . . ?
N5 Ru1 N1 168.54(15) . . ?
N3 Ru1 O1 177.33(13) . . ?
N5 Ru1 O1 84.77(13) . . ?
N1 Ru1 O1 84.01(13) . . ?
N3 Ru1 Ru2 89.23(10) . . ?
N5 Ru1 Ru2 90.33(10) . . ?
N1 Ru1 Ru2 92.16(10) . . ?
O1 Ru1 Ru2 90.83(8) . . ?
C1 Ru3 C99 90.38(18) . . ?
C1 Ru3 C100 118.24(19) . . ?
C99 Ru3 C100 36.51(19) . . ?
C1 Ru3 C101 151.56(19) . . ?
C99 Ru3 C101 61.2(2) . . ?
C100 Ru3 C101 36.9(2) . . ?
C1 Ru3 C98 97.22(17) . . ?
C99 Ru3 C98 37.41(17) . . ?
C100 Ru3 C98 61.57(18) . . ?
C101 Ru3 C98 61.01(18) . . ?
C1 Ru3 P1 88.54(12) . . ?
C99 Ru3 P1 122.94(13) . . ?
C100 Ru3 P1 98.00(13) . . ?
C101 Ru3 P1 106.02(13) . . ?
C98 Ru3 P1 159.08(13) . . ?
C1 Ru3 C97 131.56(17) . . ?
C99 Ru3 C97 61.59(18) . . ?
C100 Ru3 C97 61.45(19) . . ?
C101 Ru3 C97 36.47(18) . . ?
C98 Ru3 C97 36.53(17) . . ?
P1 Ru3 C97 139.52(13) . . ?
C1 Ru3 P2 88.46(12) . . ?
C99 Ru3 P2 153.17(13) . . ?
C100 Ru3 P2 153.22(15) . . ?
C101 Ru3 P2 116.83(15) . . ?
C98 Ru3 P2 116.29(12) . . ?
P1 Ru3 P2 83.83(4) . . ?
C97 Ru3 P2 100.16(13) . . ?
C14 P1 C26 100.7(2) . . ?
C14 P1 C12 103.8(2) . . ?
C26 P1 C12 106.0(2) . . ?
C14 P1 Ru3 119.28(15) . . ?
C26 P1 Ru3 117.16(15) . . ?
C12 P1 Ru3 108.43(14) . . ?
C0AA P2 C20 104.6(2) . . ?
C0AA P2 C11 107.3(2) . . ?
C20 P2 C11 101.8(2) . . ?
C0AA P2 Ru3 114.56(14) . . ?
C20 P2 Ru3 116.95(16) . . ?
C11 P2 Ru3 110.52(15) . . ?
F37 P3 F33 90.9(3) . . ?
F37 P3 F38 178.5(3) . . ?
F33 P3 F38 90.6(2) . . ?
F37 P3 F34 90.5(2) . . ?
F33 P3 F34 90.4(2) . . ?
F38 P3 F34 89.8(2) . . ?
F37 P3 F36 90.7(2) . . ?
F33 P3 F36 90.3(2) . . ?
F38 P3 F36 89.0(2) . . ?
F34 P3 F36 178.6(2) . . ?
F37 P3 F35 89.4(3) . . ?
F33 P3 F35 179.7(3) . . ?
F38 P3 F35 89.1(2) . . ?
F34 P3 F35 89.6(2) . . ?
F36 P3 F35 89.8(2) . . ?
F41 P4 F44 90.4(2) . . ?
F41 P4 F43 91.69(19) . . ?
F44 P4 F43 177.7(2) . . ?
F41 P4 F42 177.6(2) . . ?
F44 P4 F42 89.0(3) . . ?
F43 P4 F42 88.9(2) . . ?
F41 P4 F45 90.8(2) . . ?
F44 P4 F45 90.7(2) . . ?
F43 P4 F45 90.2(2) . . ?
F42 P4 F45 91.5(2) . . ?
F41 P4 F40 88.9(2) . . ?
F44 P4 F40 89.4(2) . . ?
F43 P4 F40 89.66(19) . . ?
F42 P4 F40 88.8(2) . . ?
F45 P4 F40 179.7(2) . . ?
C50 O2 Ru2 121.6(3) . . ?
C50 O1 Ru1 118.0(3) . . ?
C53 N3 C60 118.4(3) . . ?
C53 N3 Ru1 124.0(3) . . ?
C60 N3 Ru1 115.7(3) . . ?
C72 N6 C68 117.4(4) . . ?
C72 N6 Ru2 122.6(3) . . ?
C68 N6 Ru2 120.0(3) . . ?
C85 N2 C81 117.5(4) . . ?
C85 N2 Ru2 121.5(3) . . ?
C81 N2 Ru2 121.0(3) . . ?
C81 N1 C88 120.8(4) . . ?
C81 N1 Ru1 121.8(3) . . ?
C88 N1 Ru1 115.9(3) . . ?
C57 N4 C53 118.3(4) . . ?
C57 N4 Ru2 122.5(3) . . ?
C53 N4 Ru2 119.2(3) . . ?
C68 N5 C74 120.5(3) . . ?
C68 N5 Ru1 124.4(3) . . ?
C74 N5 Ru1 114.8(3) . . ?
C1 N7 Ru2 146.8(3) . . ?
N4 C53 N3 115.6(4) . . ?
N4 C53 C54 120.9(4) . . ?
N3 C53 C54 123.4(4) . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
N6 C72 C71 123.2(4) . . ?
N6 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C75 C74 C79 121.1(5) . . ?
C75 C74 N5 118.6(4) . . ?
C79 C74 N5 120.2(4) . . ?
N5 C68 N6 115.2(4) . . ?
N5 C68 C69 123.7(4) . . ?
N6 C68 C69 121.1(4) . . ?
C54 C55 C56 117.9(4) . . ?
C54 C55 C66 121.7(4) . . ?
C56 C55 C66 120.5(4) . . ?
N2 C81 N1 115.7(4) . . ?
N2 C81 C82 121.3(4) . . ?
N1 C81 C82 122.9(4) . . ?
C70 C69 C68 120.3(4) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C57 C56 C55 119.9(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N7 C1 Ru3 172.3(4) . . ?
C82 C83 C84 117.6(4) . . ?
C82 C83 C94 121.4(4) . . ?
C84 C83 C94 121.0(4) . . ?
O1 C50 O2 121.6(4) . . ?
O1 C50 C52 120.5(4) . . ?
O2 C50 C52 117.8(4) . . ?
C15 C14 C19 119.0(4) . . ?
C15 C14 P1 121.6(3) . . ?
C19 C14 P1 119.5(4) . . ?
N4 C57 C56 122.4(4) . . ?
N4 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C83 C82 C81 120.4(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C70 C80 H80A 109.5 . . ?
C70 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C70 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C93 C88 C89 120.1(4) . . ?
C93 C88 N1 121.1(4) . . ?
C89 C88 N1 118.5(4) . . ?
C12 C11 P2 110.7(3) . . ?
C12 C11 H11A 109.5 . . ?
P2 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C64 C65 C60 120.1(4) . . ?
C64 C65 H65 119.9 . . ?
C60 C65 H65 119.9 . . ?
C65 C60 C61 120.1(4) . . ?
C65 C60 N3 118.7(4) . . ?
C61 C60 N3 121.0(4) . . ?
C11 C12 P1 109.6(3) . . ?
C11 C12 H12A 109.8 . . ?
P1 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
P1 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C69 C70 C71 117.7(4) . . ?
C69 C70 C80 122.1(4) . . ?
C71 C70 C80 120.2(4) . . ?
N2 C85 C84 123.4(4) . . ?
N2 C85 H85 118.3 . . ?
C84 C85 H85 118.3 . . ?
C72 C71 C70 119.7(4) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C31 C26 C27 118.5(4) . . ?
C31 C26 P1 118.1(3) . . ?
C27 C26 P1 123.4(4) . . ?
C85 C84 C83 119.9(4) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C5 C0AA C9 119.1(4) . . ?
C5 C0AA P2 123.4(4) . . ?
C9 C0AA P2 117.5(4) . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 P2 123.8(4) . . ?
C25 C20 P2 116.8(3) . . ?
C90 C89 C88 118.9(5) . . ?
C90 C89 H89 120.5 . . ?
C88 C89 H89 120.5 . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C0AA C5 C6 120.9(5) . . ?
C0AA C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C93 C92 C91 119.4(5) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C0AA 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C0AA C9 H9 120.0 . . ?
C90 C91 C92 120.0(4) . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C97 C98 C99 108.0(4) . . ?
C97 C98 Ru3 73.3(3) . . ?
C99 C98 Ru3 70.3(2) . . ?
C97 C98 H98 126.0 . . ?
C99 C98 H98 126.0 . . ?
Ru3 C98 H98 122.0 . . ?
C88 C93 C92 120.4(4) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C74 C79 C78 118.7(6) . . ?
C74 C79 H79 120.7 . . ?
C78 C79 H79 120.7 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C62 C61 C60 119.0(4) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C74 C75 C76 118.8(5) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C25 C20 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C83 C94 H94A 109.5 . . ?
C83 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C83 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C101 C97 109.2(5) . . ?
C100 C101 Ru3 71.2(3) . . ?
C97 C101 Ru3 73.4(3) . . ?
C100 C101 H101 125.4 . . ?
C97 C101 H101 125.4 . . ?
Ru3 C101 H101 121.6 . . ?
C100 C99 C98 108.4(5) . . ?
C100 C99 Ru3 72.4(3) . . ?
C98 C99 Ru3 72.3(3) . . ?
C100 C99 H99 125.8 . . ?
C98 C99 H99 125.8 . . ?
Ru3 C99 H99 121.3 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C26 C31 C30 120.7(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C101 C97 C98 106.7(4) . . ?
C101 C97 C102 127.5(5) . . ?
C98 C97 C102 125.3(5) . . ?
C101 C97 Ru3 70.1(3) . . ?
C98 C97 Ru3 70.1(3) . . ?
C102 C97 Ru3 131.0(4) . . ?
C97 C102 H10A 109.5 . . ?
C97 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C97 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C99 C100 C101 107.7(5) . . ?
C99 C100 Ru3 71.1(3) . . ?
C101 C100 Ru3 71.9(3) . . ?
C99 C100 H100 126.2 . . ?
C101 C100 H100 126.2 . . ?
Ru3 C100 H100 122.6 . . ?
C55 C66 H66A 109.5 . . ?
C55 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C55 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C18 C19 C14 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C91 C90 C89 121.1(5) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C77 C78 C79 120.1(6) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C76 C77 C78 120.4(5) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C76 C75 120.9(6) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
Cl46 C47 Cl48 112.2(4) . . ?
Cl46 C47 H47A 109.2 . . ?
Cl48 C47 H47A 109.2 . . ?
Cl46 C47 H47B 109.2 . . ?
Cl48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
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
Ru2 N4 2.029(4) . ?
Ru2 N6 2.070(3) . ?
Ru2 O2 2.080(3) . ?
Ru2 N2 2.091(4) . ?
Ru2 N7 2.097(3) . ?
Ru2 Ru1 2.3026(4) . ?
Ru1 N3 1.955(4) . ?
Ru1 N5 1.969(3) . ?
Ru1 N1 1.977(4) . ?
Ru1 O1 2.097(3) . ?
Ru3 C1 1.924(4) . ?
Ru3 C99 2.218(5) . ?
Ru3 C100 2.235(5) . ?
Ru3 C101 2.243(5) . ?
Ru3 C98 2.243(4) . ?
Ru3 P1 2.2676(11) . ?
Ru3 C97 2.285(5) . ?
Ru3 P2 2.2874(11) . ?
P1 C14 1.826(5) . ?
P1 C26 1.827(4) . ?
P1 C12 1.831(5) . ?
P2 C0AA 1.823(5) . ?
P2 C20 1.827(4) . ?
P2 C11 1.854(5) . ?
P3 F37 1.570(4) . ?
P3 F33 1.581(4) . ?
P3 F38 1.586(4) . ?
P3 F34 1.596(3) . ?
P3 F36 1.601(3) . ?
P3 F35 1.610(4) . ?
P4 F41 1.569(3) . ?
P4 F44 1.576(4) . ?
P4 F43 1.578(4) . ?
P4 F42 1.592(4) . ?
P4 F45 1.600(4) . ?
P4 F40 1.609(4) . ?
Cl46 C47 1.756(7) . ?
Cl48 C47 1.762(7) . ?
O2 C50 1.298(5) . ?
O1 C50 1.279(5) . ?
N3 C53 1.375(5) . ?
N3 C60 1.427(5) . ?
N6 C72 1.358(5) . ?
N6 C68 1.365(5) . ?
N2 C85 1.357(5) . ?
N2 C81 1.367(5) . ?
N1 C81 1.371(6) . ?
N1 C88 1.426(5) . ?
N4 C57 1.359(5) . ?
N4 C53 1.370(5) . ?
N5 C68 1.364(5) . ?
N5 C74 1.439(5) . ?
N7 C1 1.182(6) . ?
C53 C54 1.395(6) . ?
C54 C55 1.370(6) . ?
C54 H54 0.9500 . ?
C72 C71 1.365(6) . ?
C72 H72 0.9500 . ?
C74 C75 1.382(7) . ?
C74 C79 1.384(7) . ?
C68 C69 1.405(6) . ?
C55 C56 1.410(6) . ?
C55 C66 1.498(6) . ?
C81 C82 1.405(6) . ?
C69 C70 1.377(6) . ?
C69 H69 0.9500 . ?
C56 C57 1.366(6) . ?
C56 H56 0.9500 . ?
C83 C82 1.381(6) . ?
C83 C84 1.404(6) . ?
C83 C94 1.503(6) . ?
C50 C52 1.465(7) . ?
C14 C15 1.388(6) . ?
C14 C19 1.402(6) . ?
C57 H57 0.9500 . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C82 H82 0.9500 . ?
C80 C70 1.501(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C88 C93 1.374(7) . ?
C88 C89 1.398(6) . ?
C11 C12 1.526(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C65 C64 1.384(6) . ?
C65 C60 1.388(6) . ?
C65 H65 0.9500 . ?
C60 C61 1.389(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C70 C71 1.403(6) . ?
C85 C84 1.365(6) . ?
C85 H85 0.9500 . ?
C71 H71 0.9500 . ?
C26 C31 1.387(7) . ?
C26 C27 1.395(6) . ?
C84 H84 0.9500 . ?
C21 C20 1.388(7) . ?
C21 C22 1.393(7) . ?
C21 H21 0.9500 . ?
C0AA C5 1.378(7) . ?
C0AA C9 1.397(7) . ?
C64 C63 1.377(7) . ?
C64 H64 0.9500 . ?
C20 C25 1.395(6) . ?
C89 C90 1.385(7) . ?
C89 H89 0.9500 . ?
C62 C63 1.376(7) . ?
C62 C61 1.389(6) . ?
C62 H62 0.9500 . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C92 C93 1.384(6) . ?
C92 C91 1.396(7) . ?
C92 H92 0.9500 . ?
C8 C7 1.372(8) . ?
C8 C9 1.390(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C91 C90 1.364(7) . ?
C91 H91 0.9500 . ?
C98 C97 1.420(7) . ?
C98 C99 1.431(7) . ?
C98 H98 0.9500 . ?
C93 H93 0.9500 . ?
C17 C16 1.379(7) . ?
C17 C18 1.388(8) . ?
C17 H17 0.9500 . ?
C24 C25 1.388(6) . ?
C24 C23 1.391(7) . ?
C24 H24 0.9500 . ?
C27 C28 1.396(7) . ?
C27 H27 0.9500 . ?
C30 C29 1.372(7) . ?
C30 C31 1.394(6) . ?
C30 H30 0.9500 . ?
C79 C78 1.404(8) . ?
C79 H79 0.9500 . ?
C63 H63 0.9500 . ?
C61 H61 0.9500 . ?
C7 C6 1.382(8) . ?
C7 H7 0.9500 . ?
C75 C76 1.389(7) . ?
C75 H75 0.9500 . ?
C29 C28 1.379(8) . ?
C29 H29 0.9500 . ?
C18 C19 1.379(7) . ?
C18 H18 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 C23 1.369(7) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C101 C100 1.417(8) . ?
C101 C97 1.418(7) . ?
C101 H101 0.9500 . ?
C99 C100 1.395(7) . ?
C99 H99 0.9500 . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C31 H31 0.9500 . ?
C97 C102 1.486(7) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C100 H100 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C19 H19 0.9500 . ?
C90 H90 0.9500 . ?
C28 H28 0.9500 . ?
C78 C77 1.370(10) . ?
C78 H78 0.9500 . ?
C6 H6 0.9500 . ?
C77 C76 1.367(9) . ?
C77 H77 0.9500 . ?
C76 H76 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
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
C57 N4 C53 N3 177.4(3) . . . . ?
Ru2 N4 C53 N3 -0.4(5) . . . . ?
C57 N4 C53 C54 0.4(6) . . . . ?
Ru2 N4 C53 C54 -177.4(3) . . . . ?
C60 N3 C53 N4 155.5(4) . . . . ?
Ru1 N3 C53 N4 -8.4(5) . . . . ?
C60 N3 C53 C54 -27.6(6) . . . . ?
Ru1 N3 C53 C54 168.5(3) . . . . ?
N4 C53 C54 C55 1.3(6) . . . . ?
N3 C53 C54 C55 -175.5(4) . . . . ?
C68 N6 C72 C71 -4.7(6) . . . . ?
Ru2 N6 C72 C71 176.6(3) . . . . ?
C68 N5 C74 C75 -88.7(5) . . . . ?
Ru1 N5 C74 C75 96.8(4) . . . . ?
C68 N5 C74 C79 95.5(5) . . . . ?
Ru1 N5 C74 C79 -79.0(5) . . . . ?
C74 N5 C68 N6 180.0(4) . . . . ?
Ru1 N5 C68 N6 -6.1(5) . . . . ?
C74 N5 C68 C69 1.1(6) . . . . ?
Ru1 N5 C68 C69 175.0(3) . . . . ?
C72 N6 C68 N5 -170.8(4) . . . . ?
Ru2 N6 C68 N5 8.0(5) . . . . ?
C72 N6 C68 C69 8.1(6) . . . . ?
Ru2 N6 C68 C69 -173.1(3) . . . . ?
C53 C54 C55 C56 -2.3(6) . . . . ?
C53 C54 C55 C66 176.3(4) . . . . ?
C85 N2 C81 N1 177.2(4) . . . . ?
Ru2 N2 C81 N1 -3.7(5) . . . . ?
C85 N2 C81 C82 1.5(6) . . . . ?
Ru2 N2 C81 C82 -179.4(3) . . . . ?
C88 N1 C81 N2 157.9(4) . . . . ?
Ru1 N1 C81 N2 -7.8(5) . . . . ?
C88 N1 C81 C82 -26.4(6) . . . . ?
Ru1 N1 C81 C82 167.8(3) . . . . ?
N5 C68 C69 C70 173.6(4) . . . . ?
N6 C68 C69 C70 -5.2(7) . . . . ?
C54 C55 C56 C57 1.8(6) . . . . ?
C66 C55 C56 C57 -176.9(4) . . . . ?
Ru1 O1 C50 O2 -0.5(5) . . . . ?
Ru1 O1 C50 C52 177.6(3) . . . . ?
Ru2 O2 C50 O1 -4.4(5) . . . . ?
Ru2 O2 C50 C52 177.5(3) . . . . ?
C26 P1 C14 C15 127.0(4) . . . . ?
C12 P1 C14 C15 -123.4(4) . . . . ?
Ru3 P1 C14 C15 -2.6(4) . . . . ?
C26 P1 C14 C19 -53.4(4) . . . . ?
C12 P1 C14 C19 56.1(4) . . . . ?
Ru3 P1 C14 C19 176.9(3) . . . . ?
C53 N4 C57 C56 -1.0(6) . . . . ?
Ru2 N4 C57 C56 176.8(3) . . . . ?
C55 C56 C57 N4 -0.1(7) . . . . ?
C19 C14 C15 C16 0.5(7) . . . . ?
P1 C14 C15 C16 -179.9(4) . . . . ?
C84 C83 C82 C81 0.0(7) . . . . ?
C94 C83 C82 C81 177.9(4) . . . . ?
N2 C81 C82 C83 -1.3(7) . . . . ?
N1 C81 C82 C83 -176.7(4) . . . . ?
C81 N1 C88 C93 -46.5(6) . . . . ?
Ru1 N1 C88 C93 120.1(4) . . . . ?
C81 N1 C88 C89 139.3(4) . . . . ?
Ru1 N1 C88 C89 -54.2(5) . . . . ?
C0AA P2 C11 C12 -104.9(3) . . . . ?
C20 P2 C11 C12 145.5(3) . . . . ?
Ru3 P2 C11 C12 20.6(3) . . . . ?
C64 C65 C60 C61 2.4(7) . . . . ?
C64 C65 C60 N3 -172.1(4) . . . . ?
C53 N3 C60 C65 -67.6(5) . . . . ?
Ru1 N3 C60 C65 97.6(4) . . . . ?
C53 N3 C60 C61 117.9(5) . . . . ?
Ru1 N3 C60 C61 -76.8(5) . . . . ?
P2 C11 C12 P1 -40.7(4) . . . . ?
C14 P1 C12 C11 172.3(3) . . . . ?
C26 P1 C12 C11 -82.0(3) . . . . ?
Ru3 P1 C12 C11 44.5(3) . . . . ?
C68 C69 C70 C71 -1.3(7) . . . . ?
C68 C69 C70 C80 178.8(4) . . . . ?
C81 N2 C85 C84 -0.2(6) . . . . ?
Ru2 N2 C85 C84 -179.4(3) . . . . ?
N6 C72 C71 C70 -1.8(7) . . . . ?
C69 C70 C71 C72 4.7(7) . . . . ?
C80 C70 C71 C72 -175.4(4) . . . . ?
C14 P1 C26 C31 -66.5(4) . . . . ?
C12 P1 C26 C31 -174.3(4) . . . . ?
Ru3 P1 C26 C31 64.6(4) . . . . ?
C14 P1 C26 C27 113.3(4) . . . . ?
C12 P1 C26 C27 5.4(4) . . . . ?
Ru3 P1 C26 C27 -115.7(4) . . . . ?
N2 C85 C84 C83 -1.2(7) . . . . ?
C82 C83 C84 C85 1.2(7) . . . . ?
C94 C83 C84 C85 -176.7(4) . . . . ?
C20 P2 C0AA C5 109.2(4) . . . . ?
C11 P2 C0AA C5 1.6(4) . . . . ?
Ru3 P2 C0AA C5 -121.5(4) . . . . ?
C20 P2 C0AA C9 -73.5(4) . . . . ?
C11 P2 C0AA C9 178.9(3) . . . . ?
Ru3 P2 C0AA C9 55.8(4) . . . . ?
C60 C65 C64 C63 -1.0(7) . . . . ?
C22 C21 C20 C25 -0.6(7) . . . . ?
C22 C21 C20 P2 177.3(4) . . . . ?
C0AA P2 C20 C21 4.9(4) . . . . ?
C11 P2 C20 C21 116.5(4) . . . . ?
Ru3 P2 C20 C21 -123.0(4) . . . . ?
C0AA P2 C20 C25 -177.1(4) . . . . ?
C11 P2 C20 C25 -65.5(4) . . . . ?
Ru3 P2 C20 C25 55.0(4) . . . . ?
C93 C88 C89 C90 -0.4(7) . . . . ?
N1 C88 C89 C90 174.0(4) . . . . ?
C9 C0AA C5 C6 1.0(7) . . . . ?
P2 C0AA C5 C6 178.3(4) . . . . ?
C7 C8 C9 C0AA 0.9(8) . . . . ?
C5 C0AA C9 C8 -1.9(7) . . . . ?
P2 C0AA C9 C8 -179.3(4) . . . . ?
C93 C92 C91 C90 -0.4(7) . . . . ?
C89 C88 C93 C92 0.1(7) . . . . ?
N1 C88 C93 C92 -174.1(4) . . . . ?
C91 C92 C93 C88 0.3(7) . . . . ?
C31 C26 C27 C28 0.1(7) . . . . ?
P1 C26 C27 C28 -179.7(4) . . . . ?
C75 C74 C79 C78 -0.2(8) . . . . ?
N5 C74 C79 C78 175.5(5) . . . . ?
C61 C62 C63 C64 1.1(8) . . . . ?
C65 C64 C63 C62 -0.8(7) . . . . ?
C63 C62 C61 C60 0.3(8) . . . . ?
C65 C60 C61 C62 -2.1(7) . . . . ?
N3 C60 C61 C62 172.3(4) . . . . ?
C9 C8 C7 C6 1.0(8) . . . . ?
C79 C74 C75 C76 1.1(7) . . . . ?
N5 C74 C75 C76 -174.7(4) . . . . ?
C31 C30 C29 C28 0.4(8) . . . . ?
C16 C17 C18 C19 0.9(8) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
P2 C20 C25 C24 -178.2(4) . . . . ?
C97 C98 C99 C100 -0.3(5) . . . . ?
Ru3 C98 C99 C100 63.8(3) . . . . ?
C97 C98 C99 Ru3 -64.1(3) . . . . ?
C21 C22 C23 C24 0.0(8) . . . . ?
C25 C24 C23 C22 -0.8(7) . . . . ?
C18 C17 C16 C15 -1.0(8) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C27 C26 C31 C30 0.3(7) . . . . ?
P1 C26 C31 C30 -179.9(4) . . . . ?
C29 C30 C31 C26 -0.6(8) . . . . ?
C100 C101 C97 C98 -1.8(5) . . . . ?
Ru3 C101 C97 C98 60.9(3) . . . . ?
C100 C101 C97 C102 170.3(5) . . . . ?
Ru3 C101 C97 C102 -127.0(5) . . . . ?
C100 C101 C97 Ru3 -62.7(3) . . . . ?
C99 C98 C97 C101 1.3(5) . . . . ?
Ru3 C98 C97 C101 -60.9(3) . . . . ?
C99 C98 C97 C102 -171.1(5) . . . . ?
Ru3 C98 C97 C102 126.7(5) . . . . ?
C99 C98 C97 Ru3 62.2(3) . . . . ?
C98 C99 C100 C101 -0.8(5) . . . . ?
Ru3 C99 C100 C101 63.0(3) . . . . ?
C98 C99 C100 Ru3 -63.7(3) . . . . ?
C97 C101 C100 C99 1.6(6) . . . . ?
Ru3 C101 C100 C99 -62.5(3) . . . . ?
C97 C101 C100 Ru3 64.1(3) . . . . ?
C17 C18 C19 C14 -0.1(8) . . . . ?
C15 C14 C19 C18 -0.6(7) . . . . ?
P1 C14 C19 C18 179.9(4) . . . . ?
C92 C91 C90 C89 0.2(8) . . . . ?
C88 C89 C90 C91 0.2(7) . . . . ?
C30 C29 C28 C27 0.0(8) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C74 C79 C78 C77 -1.7(8) . . . . ?
C8 C7 C6 C5 -1.9(8) . . . . ?
C0AA C5 C6 C7 0.9(8) . . . . ?
C79 C78 C77 C76 2.6(9) . . . . ?
C78 C77 C76 C75 -1.7(8) . . . . ?
C74 C75 C76 C77 -0.2(8) . . . . ?
