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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/7/71/49/7714995.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_7714995
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 Cl4 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1861.23
_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.cc2c390t
_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                99.2893(10)
_cell_angle_beta                 92.1532(10)
_cell_angle_gamma                102.5444(12)
_cell_formula_units_Z            2
_cell_length_a                   10.41417(14)
_cell_length_b                   13.53546(18)
_cell_length_c                   27.3017(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3696.78(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.685
_diffrn_reflns_theta_min         2.860
_exptl_absorpt_coefficient_mu    5.205
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         3.279
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         16463
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0509
_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)+(0.0867P)²+10.8843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14960
_reflns_number_total             16463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01861j2.cif
_cod_data_source_block           cpru-ru2_auto
_cod_depositor_comments
'Adding full bibliography for 7714990--7714997.cif.'
_cod_database_code               7714995
_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   0.230
_shelx_estimated_absorpt_t_max   0.304
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
Ru3 Ru 0.27554(3) 0.50867(2) 0.82858(2) 0.01534(8) Uani 1 1 d . . . . .
Ru2 Ru 0.46174(2) 0.76018(2) 0.71716(2) 0.01419(8) Uani 1 1 d . . . . .
Ru1 Ru 0.47994(3) 0.81898(2) 0.64243(2) 0.01521(8) Uani 1 1 d . . . . .
P1 P 0.37916(9) 0.58356(7) 0.90477(3) 0.01801(18) Uani 1 1 d . . . . .
P2 P 0.44902(9) 0.43116(7) 0.82027(4) 0.01848(18) Uani 1 1 d . . . . .
P3 P 0.02314(10) 0.21011(8) 0.65422(4) 0.0263(2) Uani 1 1 d . . . . .
Cl39 Cl 0.41558(12) 0.55919(10) 0.45857(5) 0.0425(3) Uani 1 1 d . . . . .
P4 P 0.91463(15) 0.78782(9) 0.89229(5) 0.0408(3) Uani 1 1 d . . . . .
Cl41 Cl 0.13230(14) 0.52390(12) 0.46067(7) 0.0642(4) Uani 1 1 d . . . . .
Cl50 Cl 0.84219(19) 1.13641(13) 0.95544(6) 0.0640(4) Uani 1 1 d . . . . .
Cl52 Cl 1.09620(19) 1.15925(14) 0.91136(8) 0.0729(5) Uani 1 1 d . . . . .
O1 O 0.3900(3) 0.6724(2) 0.60331(10) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.3531(3) 0.62139(19) 0.67677(10) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.5680(3) 0.8986(2) 0.75341(11) 0.0164(6) Uani 1 1 d . . . . .
F36 F 0.1106(3) 0.2258(2) 0.60806(10) 0.0426(7) Uani 1 1 d . . . . .
F34 F -0.0090(3) 0.3206(2) 0.65489(12) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.5538(3) 0.9583(2) 0.67880(12) 0.0174(6) Uani 1 1 d . . . . .
N5 N 0.6481(3) 0.7763(2) 0.63479(11) 0.0173(6) Uani 1 1 d . . . . .
F33 F 0.1518(3) 0.2628(2) 0.69130(10) 0.0429(7) Uani 1 1 d . . . . .
N2 N 0.2902(3) 0.8151(2) 0.72398(11) 0.0162(6) Uani 1 1 d . . . . .
N6 N 0.6364(3) 0.7127(2) 0.70824(11) 0.0161(6) Uani 1 1 d . . . . .
F38 F 0.0563(4) 0.1008(2) 0.65359(14) 0.0539(8) Uani 1 1 d . . . . .
F47 F 0.9796(4) 0.7267(2) 0.84876(12) 0.0556(9) Uani 1 1 d . . . . .
F35 F -0.1039(3) 0.1586(3) 0.61687(13) 0.0512(8) Uani 1 1 d . . . . .
F37 F -0.0626(3) 0.1974(3) 0.70103(12) 0.0512(8) Uani 1 1 d . . . . .
F48 F 0.8512(3) 0.8500(3) 0.93651(13) 0.0621(10) Uani 1 1 d . . . . .
N1 N 0.2976(3) 0.8406(2) 0.64216(11) 0.0174(6) Uani 1 1 d . . . . .
C58 C 0.5967(4) 0.9793(3) 0.72830(14) 0.0183(7) Uani 1 1 d . . . . .
C72 C 0.8102(4) 0.6812(3) 0.65577(14) 0.0193(7) Uani 1 1 d . . . . .
H72 H 0.847777 0.683413 0.624674 0.023 Uiso 1 1 calc R U . . .
N7 N 0.4257(3) 0.6877(2) 0.77947(11) 0.0184(6) Uani 1 1 d . . . . .
C64 C 0.5320(4) 1.0401(3) 0.65486(14) 0.0199(7) Uani 1 1 d . . . . .
C78 C 0.7127(4) 0.8006(3) 0.59123(14) 0.0189(7) Uani 1 1 d . . . . .
C73 C 0.8648(4) 0.6371(3) 0.69120(15) 0.0197(7) Uani 1 1 d . . . . .
C71 C 0.6991(3) 0.7230(3) 0.66551(13) 0.0164(7) Uani 1 1 d . . . . .
F43 F 0.8130(5) 0.6871(4) 0.89571(17) 0.0784(7) Uani 1 1 d . U . . .
C62 C 0.6125(4) 0.9150(3) 0.80213(14) 0.0206(7) Uani 1 1 d . . . . .
H62 H 0.592391 0.859694 0.820097 0.025 Uiso 1 1 calc R U . . .
C89 C 0.2333(4) 0.8250(3) 0.76814(14) 0.0194(7) Uani 1 1 d . . . . .
H89 H 0.272654 0.804651 0.795699 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4236(4) 0.2996(3) 0.83238(15) 0.0232(8) Uani 1 1 d . . . . .
C19 C 0.3223(4) 0.7738(3) 0.90665(16) 0.0277(8) Uani 1 1 d . . . . .
H19 H 0.239180 0.734734 0.891524 0.033 Uiso 1 1 calc R U . . .
C83 C 0.8098(4) 0.8902(3) 0.59481(15) 0.0236(8) Uani 1 1 d . . . . .
H83 H 0.840066 0.931188 0.626455 0.028 Uiso 1 1 calc R U . . .
C74 C 0.8077(4) 0.6379(3) 0.73697(15) 0.0209(7) Uani 1 1 d . . . . .
H74 H 0.846988 0.613748 0.763268 0.025 Uiso 1 1 calc R U . . .
C54 C 0.3408(4) 0.6058(3) 0.62911(14) 0.0197(7) Uani 1 1 d . . . . .
C103 C 0.1092(4) 0.3720(3) 0.79934(16) 0.0263(8) Uani 1 1 d . . . . .
H103 H 0.122718 0.305295 0.787625 0.032 Uiso 1 1 calc R U . . .
C86 C 0.1170(4) 0.8834(3) 0.68975(14) 0.0197(7) Uani 1 1 d . . . . .
H86 H 0.077304 0.902476 0.661872 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6710(4) 1.0761(3) 0.75148(15) 0.0208(7) Uani 1 1 d . . . . .
H59 H 0.689526 1.130932 0.733189 0.025 Uiso 1 1 calc R U . . .
C85 C 0.2324(3) 0.8444(3) 0.68474(14) 0.0172(7) Uani 1 1 d . . . . .
C97 C 0.1160(4) 0.7528(3) 0.58006(16) 0.0256(8) Uani 1 1 d . . . . .
H97 H 0.081275 0.708146 0.602233 0.031 Uiso 1 1 calc R U . . .
C87 C 0.0622(4) 0.8939(3) 0.73480(15) 0.0213(7) Uani 1 1 d . . . . .
C9 C 0.3463(4) 0.2213(3) 0.79720(17) 0.0275(8) Uani 1 1 d . . . . .
H9 H 0.307662 0.237547 0.768316 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5483(4) 0.4366(3) 0.67621(15) 0.0268(8) Uani 1 1 d . . . . .
H22 H 0.515551 0.456318 0.647199 0.032 Uiso 1 1 calc R U . . .
C88 C 0.1227(4) 0.8626(3) 0.77470(15) 0.0217(7) Uani 1 1 d . . . . .
H88 H 0.086593 0.867687 0.806199 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5300(4) 0.4176(3) 0.76188(15) 0.0219(7) Uani 1 1 d . . . . .
C69 C 0.4411(4) 1.0960(3) 0.67338(15) 0.0233(8) Uani 1 1 d . . . . .
H69 H 0.401306 1.084022 0.703268 0.028 Uiso 1 1 calc R U . . .
C92 C 0.2277(4) 0.8323(3) 0.59535(14) 0.0197(7) Uani 1 1 d . . . . .
C21 C 0.4820(4) 0.4463(3) 0.71961(14) 0.0215(7) Uani 1 1 d . . . . .
H21 H 0.404397 0.472406 0.720143 0.026 Uiso 1 1 calc R U . . .
C98 C -0.0557(4) 0.9404(3) 0.74213(16) 0.0268(8) Uani 1 1 d . . . . .
H98A H -0.069355 0.975190 0.714203 0.040 Uiso 1 1 calc R U . . .
H98B H -0.040736 0.990209 0.773254 0.040 Uiso 1 1 calc R U . . .
H98C H -0.134078 0.886059 0.743727 0.040 Uiso 1 1 calc R U . . .
C75 C 0.6949(4) 0.6737(3) 0.74362(14) 0.0190(7) Uani 1 1 d . . . . .
H75 H 0.655921 0.671164 0.774428 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6613(4) 0.3985(3) 0.67515(16) 0.0278(8) Uani 1 1 d . . . . .
H23 H 0.706235 0.392617 0.645553 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6854(4) 1.0085(3) 0.82644(15) 0.0232(8) Uani 1 1 d . . . . .
H61 H 0.714413 1.016978 0.860581 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4200(4) 0.7235(3) 0.91726(14) 0.0224(7) Uani 1 1 d . . . . .
C101 C 0.0832(4) 0.5371(3) 0.80195(15) 0.0237(8) Uani 1 1 d . . . . .
H101 H 0.076556 0.600266 0.792338 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2887(4) 0.5498(3) 0.95811(14) 0.0224(8) Uani 1 1 d . . . . .
C60 C 0.7170(4) 1.0916(3) 0.80068(16) 0.0228(8) Uani 1 1 d . . . . .
C67 C 0.4677(5) 1.1864(3) 0.60459(18) 0.0320(9) Uani 1 1 d . . . . .
H67 H 0.445601 1.236473 0.587126 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3756(3) 0.6202(3) 0.79888(13) 0.0165(7) Uani 1 1 d . . . . .
C102 C 0.1067(4) 0.4490(3) 0.76995(15) 0.0226(8) Uani 1 1 d . . . . .
H102 H 0.118466 0.443193 0.735349 0.027 Uiso 1 1 calc R U . . .
C79 C 0.6697(4) 0.7384(3) 0.54519(15) 0.0260(8) Uani 1 1 d . . . . .
H79 H 0.603608 0.676833 0.542811 0.031 Uiso 1 1 calc R U . . .
F46 F 1.0093(5) 0.7498(4) 0.93288(17) 0.0784(7) Uani 1 1 d . U . . .
C24 C 0.7088(4) 0.3689(3) 0.71724(17) 0.0286(9) Uani 1 1 d . . . . .
H24 H 0.785986 0.342249 0.716475 0.034 Uiso 1 1 calc R U . . .
C56 C 0.2617(4) 0.5029(3) 0.60276(16) 0.0282(8) Uani 1 1 d . . . . .
H56A H 0.177745 0.511123 0.588432 0.042 Uiso 1 1 calc R U . . .
H56B H 0.244552 0.455458 0.626548 0.042 Uiso 1 1 calc R U . . .
H56C H 0.311406 0.475301 0.576139 0.042 Uiso 1 1 calc R U . . .
C104 C 0.0882(4) 0.4108(4) 0.84898(16) 0.0296(9) Uani 1 1 d . . . . .
H104 H 0.085598 0.375365 0.876386 0.036 Uiso 1 1 calc R U . . .
C68 C 0.4090(4) 1.1694(3) 0.64786(18) 0.0297(9) Uani 1 1 d . . . . .
H68 H 0.347014 1.207559 0.660154 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2536(4) 0.6225(4) 0.99406(15) 0.0280(9) Uani 1 1 d . . . . .
H27 H 0.277498 0.693427 0.991856 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3436(5) 0.8798(3) 0.91771(17) 0.0317(9) Uani 1 1 d . . . . .
H18 H 0.274918 0.913286 0.911491 0.038 Uiso 1 1 calc R U . . .
C65 C 0.5909(4) 1.0578(3) 0.61145(16) 0.0275(8) Uani 1 1 d . . . . .
H65 H 0.653008 1.019890 0.598917 0.033 Uiso 1 1 calc R U . . .
C93 C 0.2777(4) 0.8980(3) 0.56283(15) 0.0252(8) Uani 1 1 d . . . . .
H93 H 0.353258 0.952325 0.572917 0.030 Uiso 1 1 calc R U . . .
C105 C 0.0718(4) 0.5134(3) 0.85020(16) 0.0280(9) Uani 1 1 d . . . . .
H105 H 0.055847 0.558059 0.878769 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4800(5) 0.2747(3) 0.87442(19) 0.0339(10) Uani 1 1 d . . . . .
H5 H 0.532810 0.327333 0.898809 0.041 Uiso 1 1 calc R U . . .
C96 C 0.0563(4) 0.7395(4) 0.53269(18) 0.0338(10) Uani 1 1 d . . . . .
H96 H -0.019836 0.685792 0.522469 0.041 Uiso 1 1 calc R U . . .
C70 C 0.8018(4) 1.1927(3) 0.82540(18) 0.0310(9) Uani 1 1 d . . . . .
H70A H 0.750808 1.228507 0.848764 0.047 Uiso 1 1 calc R U . . .
H70B H 0.831268 1.234719 0.800132 0.047 Uiso 1 1 calc R U . . .
H70C H 0.878673 1.181112 0.843499 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6437(4) 0.3784(3) 0.76043(17) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.676400 0.358024 0.789266 0.032 Uiso 1 1 calc R U . . .
C82 C 0.8624(4) 0.9198(3) 0.55223(18) 0.0310(9) Uani 1 1 d . . . . .
H82 H 0.928341 0.981448 0.554570 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4662(6) 0.9361(4) 0.9379(2) 0.0427(12) Uani 1 1 d . . . . .
H17 H 0.482170 1.008917 0.945328 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3251(5) 0.1199(3) 0.80395(18) 0.0330(10) Uani 1 1 d . . . . .
H8 H 0.271520 0.067048 0.779864 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1826(4) 0.4152(4) 1.00142(17) 0.0328(10) Uani 1 1 d . . . . .
H30 H 0.158911 0.344424 1.003828 0.039 Uiso 1 1 calc R U . . .
C66 C 0.5579(5) 1.1317(4) 0.58645(17) 0.0342(10) Uani 1 1 d . . . . .
H66 H 0.597823 1.144480 0.556693 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3822(5) 0.0953(4) 0.8460(2) 0.0406(11) Uani 1 1 d . . . . .
H7 H 0.368408 0.025827 0.850714 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5331(4) 0.5407(3) 0.91459(15) 0.0248(8) Uani 1 1 d . . . . .
H12A H 0.599973 0.597727 0.934585 0.030 Uiso 1 1 calc R U . . .
H12B H 0.516237 0.482823 0.933227 0.030 Uiso 1 1 calc R U . . .
C94 C 0.2155(5) 0.8830(4) 0.51540(16) 0.0332(10) Uani 1 1 d . . . . .
H94 H 0.248491 0.928136 0.493188 0.040 Uiso 1 1 calc R U . . .
C80 C 0.7253(5) 0.7681(4) 0.50263(16) 0.0314(9) Uani 1 1 d . . . . .
H80 H 0.698649 0.725569 0.471092 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2524(4) 0.4470(3) 0.96248(15) 0.0282(9) Uani 1 1 d . . . . .
H31 H 0.276136 0.397011 0.938067 0.034 Uiso 1 1 calc R U . . .
C95 C 0.1064(5) 0.8037(4) 0.50003(17) 0.0351(10) Uani 1 1 d . . . . .
H95 H 0.066179 0.793301 0.467236 0.042 Uiso 1 1 calc R U . . .
C84 C 0.9807(4) 0.5897(3) 0.68154(16) 0.0258(8) Uani 1 1 d . . . . .
H84A H 1.059933 0.634808 0.700061 0.039 Uiso 1 1 calc R U . . .
H84B H 0.993485 0.580418 0.645855 0.039 Uiso 1 1 calc R U . . .
H84C H 0.964339 0.522758 0.692383 0.039 Uiso 1 1 calc R U . . .
C81 C 0.8189(5) 0.8592(4) 0.50612(17) 0.0317(9) Uani 1 1 d . . . . .
H81 H 0.853449 0.880428 0.476830 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5853(4) 0.5067(3) 0.86465(15) 0.0227(7) Uani 1 1 d . . . . .
H11A H 0.650246 0.464738 0.869309 0.027 Uiso 1 1 calc R U . . .
H11B H 0.630528 0.567872 0.851316 0.027 Uiso 1 1 calc R U . . .
C29 C 0.1478(4) 0.4886(4) 1.03695(17) 0.0348(10) Uani 1 1 d . . . . .
H29 H 0.099553 0.467708 1.063796 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4591(6) 0.1731(4) 0.8807(2) 0.0446(12) Uani 1 1 d . . . . .
H6 H 0.498431 0.156643 0.909351 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5652(6) 0.8880(4) 0.9473(3) 0.0537(15) Uani 1 1 d . . . . .
H16 H 0.649537 0.927529 0.960931 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2813(5) 0.6166(4) 0.4719(2) 0.0380(10) Uani 1 1 d . . . . .
H40A H 0.291515 0.650731 0.507219 0.046 Uiso 1 1 calc R U . . .
H40B H 0.280124 0.669597 0.450904 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1824(5) 0.5905(4) 1.03362(17) 0.0355(10) Uani 1 1 d . . . . .
H28 H 0.158288 0.639986 1.058185 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5423(5) 0.7816(4) 0.9371(2) 0.0404(11) Uani 1 1 d . . . . .
H15 H 0.611127 0.748522 0.943722 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9937(8) 1.1007(5) 0.9537(2) 0.0631(18) Uani 1 1 d . . . . .
H51A H 0.977865 1.025072 0.944151 0.076 Uiso 1 1 calc R U . . .
H51B H 1.039765 1.120147 0.987463 0.076 Uiso 1 1 calc R U . . .
F1 F 1.0358(4) 0.8834(3) 0.89593(19) 0.0827(14) Uani 1 1 d . U . . .
F0AA F 0.8376(5) 0.8249(4) 0.85395(17) 0.0784(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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
C1 Ru3 C105 119.35(16) . . ?
C1 Ru3 C101 92.00(15) . . ?
C105 Ru3 C101 36.72(16) . . ?
C1 Ru3 C102 99.19(15) . . ?
C105 Ru3 C102 61.60(15) . . ?
C101 Ru3 C102 37.23(14) . . ?
C1 Ru3 C104 153.76(16) . . ?
C105 Ru3 C104 37.20(17) . . ?
C101 Ru3 C104 61.82(16) . . ?
C102 Ru3 C104 61.58(15) . . ?
C1 Ru3 C103 133.62(15) . . ?
C105 Ru3 C103 61.36(16) . . ?
C101 Ru3 C103 61.55(15) . . ?
C102 Ru3 C103 36.69(15) . . ?
C104 Ru3 C103 36.60(16) . . ?
C1 Ru3 P2 88.59(10) . . ?
C105 Ru3 P2 152.04(12) . . ?
C101 Ru3 P2 152.97(11) . . ?
C102 Ru3 P2 116.11(11) . . ?
C104 Ru3 P2 115.32(13) . . ?
C103 Ru3 P2 99.40(11) . . ?
C1 Ru3 P1 90.50(11) . . ?
C105 Ru3 P1 95.87(11) . . ?
C101 Ru3 P1 122.75(11) . . ?
C102 Ru3 P1 157.43(11) . . ?
C104 Ru3 P1 101.99(12) . . ?
C103 Ru3 P1 135.57(11) . . ?
P2 Ru3 P1 84.26(4) . . ?
N4 Ru2 N6 88.63(12) . . ?
N4 Ru2 N2 89.58(12) . . ?
N6 Ru2 N2 176.66(11) . . ?
N4 Ru2 O2 177.16(11) . . ?
N6 Ru2 O2 91.62(11) . . ?
N2 Ru2 O2 90.04(11) . . ?
N4 Ru2 N7 98.02(12) . . ?
N6 Ru2 N7 91.49(12) . . ?
N2 Ru2 N7 91.55(12) . . ?
O2 Ru2 N7 84.81(11) . . ?
N4 Ru2 Ru1 90.23(8) . . ?
N6 Ru2 Ru1 89.97(8) . . ?
N2 Ru2 Ru1 87.22(8) . . ?
O2 Ru2 Ru1 86.93(7) . . ?
N7 Ru2 Ru1 171.65(9) . . ?
N3 Ru1 N5 97.02(13) . . ?
N3 Ru1 N1 92.39(13) . . ?
N5 Ru1 N1 170.42(13) . . ?
N3 Ru1 O1 176.58(11) . . ?
N5 Ru1 O1 86.36(12) . . ?
N1 Ru1 O1 84.21(12) . . ?
N3 Ru1 Ru2 89.44(9) . . ?
N5 Ru1 Ru2 89.90(9) . . ?
N1 Ru1 Ru2 91.96(9) . . ?
O1 Ru1 Ru2 91.02(7) . . ?
C14 P1 C26 103.38(18) . . ?
C14 P1 C12 107.41(19) . . ?
C26 P1 C12 102.61(18) . . ?
C14 P1 Ru3 115.90(13) . . ?
C26 P1 Ru3 115.48(13) . . ?
C12 P1 Ru3 110.88(14) . . ?
C4 P2 C20 100.01(18) . . ?
C4 P2 C11 105.57(19) . . ?
C20 P2 C11 102.14(18) . . ?
C4 P2 Ru3 117.44(13) . . ?
C20 P2 Ru3 121.47(13) . . ?
C11 P2 Ru3 108.27(13) . . ?
F38 P3 F35 90.3(2) . . ?
F38 P3 F37 91.40(19) . . ?
F35 P3 F37 90.95(19) . . ?
F38 P3 F36 89.64(18) . . ?
F35 P3 F36 90.08(17) . . ?
F37 P3 F36 178.5(2) . . ?
F38 P3 F34 179.52(19) . . ?
F35 P3 F34 90.08(18) . . ?
F37 P3 F34 88.87(18) . . ?
F36 P3 F34 90.09(17) . . ?
F38 P3 F33 90.02(18) . . ?
F35 P3 F33 179.3(2) . . ?
F37 P3 F33 89.68(18) . . ?
F36 P3 F33 89.29(16) . . ?
F34 P3 F33 89.59(17) . . ?
F0AA P4 F43 98.1(3) . . ?
F0AA P4 F1 92.8(3) . . ?
F43 P4 F1 169.0(3) . . ?
F0AA P4 F47 89.6(2) . . ?
F43 P4 F47 89.7(2) . . ?
F1 P4 F47 89.6(2) . . ?
F0AA P4 F48 90.9(3) . . ?
F43 P4 F48 90.8(2) . . ?
F1 P4 F48 89.80(19) . . ?
F47 P4 F48 179.2(2) . . ?
F0AA P4 F46 176.1(3) . . ?
F43 P4 F46 85.0(2) . . ?
F1 P4 F46 84.1(3) . . ?
F47 P4 F46 88.0(2) . . ?
F48 P4 F46 91.5(2) . . ?
C54 O1 Ru1 116.6(2) . . ?
C54 O2 Ru2 121.1(2) . . ?
C62 N4 C58 117.9(3) . . ?
C62 N4 Ru2 122.7(2) . . ?
C58 N4 Ru2 119.4(2) . . ?
C58 N3 C64 119.1(3) . . ?
C58 N3 Ru1 123.4(2) . . ?
C64 N3 Ru1 115.9(2) . . ?
C71 N5 C78 120.6(3) . . ?
C71 N5 Ru1 124.7(2) . . ?
C78 N5 Ru1 114.7(2) . . ?
C89 N2 C85 117.7(3) . . ?
C89 N2 Ru2 121.1(2) . . ?
C85 N2 Ru2 121.2(2) . . ?
C75 N6 C71 117.7(3) . . ?
C75 N6 Ru2 122.9(2) . . ?
C71 N6 Ru2 119.3(2) . . ?
C85 N1 C92 120.1(3) . . ?
C85 N1 Ru1 120.8(2) . . ?
C92 N1 Ru1 118.1(2) . . ?
N4 C58 N3 115.8(3) . . ?
N4 C58 C59 121.6(3) . . ?
N3 C58 C59 122.5(3) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C1 N7 Ru2 153.0(3) . . ?
C65 C64 C69 120.5(3) . . ?
C65 C64 N3 120.5(3) . . ?
C69 C64 N3 118.8(3) . . ?
C83 C78 C79 120.6(4) . . ?
C83 C78 N5 119.5(3) . . ?
C79 C78 N5 119.6(3) . . ?
C72 C73 C74 117.7(3) . . ?
C72 C73 C84 121.7(4) . . ?
C74 C73 C84 120.7(3) . . ?
N5 C71 N6 115.5(3) . . ?
N5 C71 C72 123.7(3) . . ?
N6 C71 C72 120.8(3) . . ?
N4 C62 C61 122.5(3) . . ?
N4 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
N2 C89 C88 123.2(3) . . ?
N2 C89 H89 118.4 . . ?
C88 C89 H89 118.4 . . ?
C9 C4 C5 119.1(4) . . ?
C9 C4 P2 117.9(3) . . ?
C5 C4 P2 122.9(3) . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C82 C83 C78 119.9(4) . . ?
C82 C83 H83 120.0 . . ?
C78 C83 H83 120.0 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
O1 C54 O2 123.5(3) . . ?
O1 C54 C56 118.7(3) . . ?
O2 C54 C56 117.8(3) . . ?
C104 C103 C102 108.8(4) . . ?
C104 C103 Ru3 71.5(2) . . ?
C102 C103 Ru3 71.4(2) . . ?
C104 C103 H103 125.6 . . ?
C102 C103 H103 125.6 . . ?
Ru3 C103 H103 123.1 . . ?
C87 C86 C85 120.3(3) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
N2 C85 N1 116.0(3) . . ?
N2 C85 C86 121.0(3) . . ?
N1 C85 C86 122.8(3) . . ?
C96 C97 C92 119.9(4) . . ?
C96 C97 H97 120.1 . . ?
C92 C97 H97 120.1 . . ?
C86 C87 C88 117.8(3) . . ?
C86 C87 C98 121.6(4) . . ?
C88 C87 C98 120.5(4) . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C21 C20 C25 119.5(4) . . ?
C21 C20 P2 121.6(3) . . ?
C25 C20 P2 118.9(3) . . ?
C68 C69 C64 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C64 C69 H69 120.2 . . ?
C93 C92 C97 119.9(4) . . ?
C93 C92 N1 119.6(4) . . ?
C97 C92 N1 120.3(3) . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C87 C98 H98A 109.5 . . ?
C87 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C87 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C75 C74 123.1(3) . . ?
N6 C75 H75 118.5 . . ?
C74 C75 H75 118.5 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C62 C61 C60 119.9(4) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C15 C14 C19 118.7(4) . . ?
C15 C14 P1 123.4(3) . . ?
C19 C14 P1 117.9(3) . . ?
C105 C101 C102 107.9(4) . . ?
C105 C101 Ru3 71.6(2) . . ?
C102 C101 Ru3 71.9(2) . . ?
C105 C101 H101 126.1 . . ?
C102 C101 H101 126.1 . . ?
Ru3 C101 H101 122.2 . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 P1 118.3(3) . . ?
C27 C26 P1 122.9(3) . . ?
C59 C60 C61 117.9(4) . . ?
C59 C60 C70 120.9(4) . . ?
C61 C60 C70 121.2(4) . . ?
C66 C67 C68 120.7(4) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
N7 C1 Ru3 174.5(3) . . ?
C103 C102 C101 107.5(4) . . ?
C103 C102 Ru3 71.9(2) . . ?
C101 C102 Ru3 70.9(2) . . ?
C103 C102 H102 126.2 . . ?
C101 C102 H102 126.2 . . ?
Ru3 C102 H102 122.7 . . ?
C78 C79 C80 118.9(4) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C103 C104 C105 107.2(4) . . ?
C103 C104 Ru3 71.9(2) . . ?
C105 C104 Ru3 70.8(2) . . ?
C103 C104 H104 126.4 . . ?
C105 C104 H104 126.4 . . ?
Ru3 C104 H104 122.6 . . ?
C67 C68 C69 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C64 C65 C66 119.1(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C94 C93 C92 119.1(4) . . ?
C94 C93 H93 120.5 . . ?
C92 C93 H93 120.5 . . ?
C101 C105 C104 108.6(4) . . ?
C101 C105 Ru3 71.7(2) . . ?
C104 C105 Ru3 72.0(2) . . ?
C101 C105 H105 125.7 . . ?
C104 C105 H105 125.7 . . ?
Ru3 C105 H105 122.2 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C97 C96 C95 120.5(4) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C60 C70 H70A 109.5 . . ?
C60 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C60 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.1 . . ?
C81 C82 H82 120.1 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C11 C12 P1 110.2(3) . . ?
C11 C12 H12A 109.6 . . ?
P1 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C95 C94 C93 121.1(4) . . ?
C95 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80 119.8 . . ?
C79 C80 H80 119.8 . . ?
C30 C31 C26 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C94 C95 C96 119.5(4) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C73 C84 H84A 109.5 . . ?
C73 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C73 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C81 C82 120.3(4) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C12 C11 P2 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
P2 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
P2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
Cl41 C40 Cl39 110.5(3) . . ?
Cl41 C40 H40A 109.6 . . ?
Cl39 C40 H40A 109.6 . . ?
Cl41 C40 H40B 109.6 . . ?
Cl39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
Cl50 C51 Cl52 112.4(4) . . ?
Cl50 C51 H51A 109.1 . . ?
Cl52 C51 H51A 109.1 . . ?
Cl50 C51 H51B 109.1 . . ?
Cl52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
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
Ru3 C1 1.949(4) . ?
Ru3 C105 2.235(4) . ?
Ru3 C101 2.237(4) . ?
Ru3 C102 2.250(4) . ?
Ru3 C104 2.251(4) . ?
Ru3 C103 2.256(4) . ?
Ru3 P2 2.2789(10) . ?
Ru3 P1 2.2790(10) . ?
Ru2 N4 2.033(3) . ?
Ru2 N6 2.067(3) . ?
Ru2 N2 2.082(3) . ?
Ru2 O2 2.083(3) . ?
Ru2 N7 2.104(3) . ?
Ru2 Ru1 2.3062(3) . ?
Ru1 N3 1.960(3) . ?
Ru1 N5 1.968(3) . ?
Ru1 N1 1.983(3) . ?
Ru1 O1 2.094(3) . ?
P1 C14 1.820(4) . ?
P1 C26 1.830(4) . ?
P1 C12 1.844(4) . ?
P2 C4 1.829(4) . ?
P2 C20 1.833(4) . ?
P2 C11 1.836(4) . ?
P3 F38 1.588(3) . ?
P3 F35 1.595(3) . ?
P3 F37 1.597(3) . ?
P3 F36 1.597(3) . ?
P3 F34 1.600(3) . ?
P3 F33 1.605(3) . ?
Cl39 C40 1.764(5) . ?
P4 F0AA 1.507(5) . ?
P4 F43 1.552(5) . ?
P4 F1 1.586(4) . ?
P4 F47 1.594(3) . ?
P4 F48 1.605(3) . ?
P4 F46 1.670(5) . ?
Cl41 C40 1.752(5) . ?
Cl50 C51 1.748(8) . ?
Cl52 C51 1.768(7) . ?
O1 C54 1.267(5) . ?
O2 C54 1.281(5) . ?
N4 C62 1.359(5) . ?
N4 C58 1.367(5) . ?
N3 C58 1.372(5) . ?
N3 C64 1.428(4) . ?
N5 C71 1.354(5) . ?
N5 C78 1.437(5) . ?
N2 C89 1.363(5) . ?
N2 C85 1.364(5) . ?
N6 C75 1.357(5) . ?
N6 C71 1.370(5) . ?
N1 C85 1.367(5) . ?
N1 C92 1.422(5) . ?
C58 C59 1.404(5) . ?
C72 C73 1.381(5) . ?
C72 C71 1.410(5) . ?
C72 H72 0.9500 . ?
N7 C1 1.165(5) . ?
C64 C65 1.386(6) . ?
C64 C69 1.396(5) . ?
C78 C83 1.387(5) . ?
C78 C79 1.393(6) . ?
C73 C74 1.403(5) . ?
C73 C84 1.498(5) . ?
C62 C61 1.376(6) . ?
C62 H62 0.9500 . ?
C89 C88 1.363(5) . ?
C89 H89 0.9500 . ?
C4 C9 1.391(6) . ?
C4 C5 1.392(6) . ?
C19 C18 1.384(6) . ?
C19 C14 1.388(6) . ?
C19 H19 0.9500 . ?
C83 C82 1.384(6) . ?
C83 H83 0.9500 . ?
C74 C75 1.372(5) . ?
C74 H74 0.9500 . ?
C54 C56 1.506(5) . ?
C103 C104 1.415(6) . ?
C103 C102 1.418(6) . ?
C103 H103 0.9500 . ?
C86 C87 1.375(5) . ?
C86 C85 1.417(5) . ?
C86 H86 0.9500 . ?
C59 C60 1.377(6) . ?
C59 H59 0.9500 . ?
C97 C96 1.381(6) . ?
C97 C92 1.400(6) . ?
C97 H97 0.9500 . ?
C87 C88 1.406(5) . ?
C87 C98 1.503(5) . ?
C9 C8 1.386(6) . ?
C9 H9 0.9500 . ?
C22 C23 1.383(6) . ?
C22 C21 1.396(5) . ?
C22 H22 0.9500 . ?
C88 H88 0.9500 . ?
C20 C21 1.385(6) . ?
C20 C25 1.398(6) . ?
C69 C68 1.390(6) . ?
C69 H69 0.9500 . ?
C92 C93 1.393(5) . ?
C21 H21 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C75 H75 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C61 C60 1.407(5) . ?
C61 H61 0.9500 . ?
C14 C15 1.382(6) . ?
C101 C105 1.408(6) . ?
C101 C102 1.432(5) . ?
C101 H101 0.9500 . ?
C26 C31 1.386(6) . ?
C26 C27 1.392(6) . ?
C60 C70 1.496(5) . ?
C67 C66 1.376(7) . ?
C67 C68 1.380(7) . ?
C67 H67 0.9500 . ?
C102 H102 0.9500 . ?
C79 C80 1.396(6) . ?
C79 H79 0.9500 . ?
C24 C25 1.384(6) . ?
C24 H24 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C104 C105 1.431(7) . ?
C104 H104 0.9500 . ?
C68 H68 0.9500 . ?
C27 C28 1.405(6) . ?
C27 H27 0.9500 . ?
C18 C17 1.379(7) . ?
C18 H18 0.9500 . ?
C65 C66 1.392(6) . ?
C65 H65 0.9500 . ?
C93 C94 1.390(6) . ?
C93 H93 0.9500 . ?
C105 H105 0.9500 . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C96 C95 1.382(7) . ?
C96 H96 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C25 H25 0.9500 . ?
C82 C81 1.387(7) . ?
C82 H82 0.9500 . ?
C17 C16 1.371(8) . ?
C17 H17 0.9500 . ?
C8 C7 1.393(7) . ?
C8 H8 0.9500 . ?
C30 C31 1.383(6) . ?
C30 C29 1.389(7) . ?
C30 H30 0.9500 . ?
C66 H66 0.9500 . ?
C7 C6 1.379(8) . ?
C7 H7 0.9500 . ?
C12 C11 1.526(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C94 C95 1.381(7) . ?
C94 H94 0.9500 . ?
C80 C81 1.383(7) . ?
C80 H80 0.9500 . ?
C31 H31 0.9500 . ?
C95 H95 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81 H81 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 C28 1.367(7) . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C16 C15 1.387(7) . ?
C16 H16 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C28 H28 0.9500 . ?
C15 H15 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C62 N4 C58 N3 177.8(3) . . . . ?
Ru2 N4 C58 N3 -2.2(4) . . . . ?
C62 N4 C58 C59 0.7(5) . . . . ?
Ru2 N4 C58 C59 -179.3(3) . . . . ?
C64 N3 C58 N4 155.6(3) . . . . ?
Ru1 N3 C58 N4 -9.1(4) . . . . ?
C64 N3 C58 C59 -27.3(5) . . . . ?
Ru1 N3 C58 C59 168.0(3) . . . . ?
C58 N3 C64 C65 126.9(4) . . . . ?
Ru1 N3 C64 C65 -67.3(4) . . . . ?
C58 N3 C64 C69 -58.8(5) . . . . ?
Ru1 N3 C64 C69 107.0(4) . . . . ?
C71 N5 C78 C83 -88.1(4) . . . . ?
Ru1 N5 C78 C83 95.4(4) . . . . ?
C71 N5 C78 C79 97.2(4) . . . . ?
Ru1 N5 C78 C79 -79.2(4) . . . . ?
C71 C72 C73 C74 -1.5(6) . . . . ?
C71 C72 C73 C84 178.4(4) . . . . ?
C78 N5 C71 N6 174.1(3) . . . . ?
Ru1 N5 C71 N6 -9.8(5) . . . . ?
C78 N5 C71 C72 -5.0(6) . . . . ?
Ru1 N5 C71 C72 171.1(3) . . . . ?
C75 N6 C71 N5 -170.3(3) . . . . ?
Ru2 N6 C71 N5 7.9(4) . . . . ?
C75 N6 C71 C72 8.8(5) . . . . ?
Ru2 N6 C71 C72 -172.9(3) . . . . ?
C73 C72 C71 N5 173.3(4) . . . . ?
C73 C72 C71 N6 -5.8(6) . . . . ?
C58 N4 C62 C61 -0.6(5) . . . . ?
Ru2 N4 C62 C61 179.4(3) . . . . ?
C85 N2 C89 C88 -0.1(5) . . . . ?
Ru2 N2 C89 C88 178.5(3) . . . . ?
C20 P2 C4 C9 -60.4(3) . . . . ?
C11 P2 C4 C9 -166.1(3) . . . . ?
Ru3 P2 C4 C9 73.2(3) . . . . ?
C20 P2 C4 C5 118.3(4) . . . . ?
C11 P2 C4 C5 12.6(4) . . . . ?
Ru3 P2 C4 C5 -108.1(4) . . . . ?
C79 C78 C83 C82 1.6(6) . . . . ?
N5 C78 C83 C82 -173.0(4) . . . . ?
C72 C73 C74 C75 5.5(6) . . . . ?
C84 C73 C74 C75 -174.4(4) . . . . ?
Ru1 O1 C54 O2 -5.9(5) . . . . ?
Ru1 O1 C54 C56 173.2(3) . . . . ?
Ru2 O2 C54 O1 -1.5(5) . . . . ?
Ru2 O2 C54 C56 179.4(3) . . . . ?
N4 C58 C59 C60 0.0(6) . . . . ?
N3 C58 C59 C60 -176.8(4) . . . . ?
C89 N2 C85 N1 175.3(3) . . . . ?
Ru2 N2 C85 N1 -3.3(4) . . . . ?
C89 N2 C85 C86 -0.2(5) . . . . ?
Ru2 N2 C85 C86 -178.9(3) . . . . ?
C92 N1 C85 N2 156.9(3) . . . . ?
Ru1 N1 C85 N2 -11.0(4) . . . . ?
C92 N1 C85 C86 -27.6(5) . . . . ?
Ru1 N1 C85 C86 164.5(3) . . . . ?
C87 C86 C85 N2 1.0(6) . . . . ?
C87 C86 C85 N1 -174.2(3) . . . . ?
C85 C86 C87 C88 -1.4(5) . . . . ?
C85 C86 C87 C98 176.6(4) . . . . ?
C5 C4 C9 C8 0.3(6) . . . . ?
P2 C4 C9 C8 179.0(3) . . . . ?
N2 C89 C88 C87 -0.3(6) . . . . ?
C86 C87 C88 C89 1.1(6) . . . . ?
C98 C87 C88 C89 -177.0(4) . . . . ?
C4 P2 C20 C21 125.7(3) . . . . ?
C11 P2 C20 C21 -125.9(3) . . . . ?
Ru3 P2 C20 C21 -5.4(4) . . . . ?
C4 P2 C20 C25 -55.0(4) . . . . ?
C11 P2 C20 C25 53.4(4) . . . . ?
Ru3 P2 C20 C25 173.9(3) . . . . ?
C65 C64 C69 C68 0.4(6) . . . . ?
N3 C64 C69 C68 -173.9(4) . . . . ?
C96 C97 C92 C93 0.4(6) . . . . ?
C96 C97 C92 N1 -173.8(4) . . . . ?
C85 N1 C92 C93 131.4(4) . . . . ?
Ru1 N1 C92 C93 -60.3(4) . . . . ?
C85 N1 C92 C97 -54.3(5) . . . . ?
Ru1 N1 C92 C97 113.9(3) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
P2 C20 C21 C22 178.7(3) . . . . ?
C23 C22 C21 C20 0.1(6) . . . . ?
C71 N6 C75 C74 -4.8(5) . . . . ?
Ru2 N6 C75 C74 177.0(3) . . . . ?
C73 C74 C75 N6 -2.4(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
N4 C62 C61 C60 -0.2(6) . . . . ?
C18 C19 C14 C15 -3.0(6) . . . . ?
C18 C19 C14 P1 176.4(3) . . . . ?
C26 P1 C14 C15 100.0(4) . . . . ?
C12 P1 C14 C15 -8.0(4) . . . . ?
Ru3 P1 C14 C15 -132.6(4) . . . . ?
C26 P1 C14 C19 -79.4(3) . . . . ?
C12 P1 C14 C19 172.6(3) . . . . ?
Ru3 P1 C14 C19 48.0(3) . . . . ?
C14 P1 C26 C31 -174.5(3) . . . . ?
C12 P1 C26 C31 -62.8(4) . . . . ?
Ru3 P1 C26 C31 57.9(4) . . . . ?
C14 P1 C26 C27 6.3(4) . . . . ?
C12 P1 C26 C27 117.9(4) . . . . ?
Ru3 P1 C26 C27 -121.3(3) . . . . ?
C58 C59 C60 C61 -0.9(6) . . . . ?
C58 C59 C60 C70 177.1(4) . . . . ?
C62 C61 C60 C59 1.0(6) . . . . ?
C62 C61 C60 C70 -177.0(4) . . . . ?
C104 C103 C102 C101 -0.2(5) . . . . ?
Ru3 C103 C102 C101 -62.3(3) . . . . ?
C104 C103 C102 Ru3 62.1(3) . . . . ?
C105 C101 C102 C103 0.1(4) . . . . ?
Ru3 C101 C102 C103 63.0(3) . . . . ?
C105 C101 C102 Ru3 -62.9(3) . . . . ?
C83 C78 C79 C80 -0.4(6) . . . . ?
N5 C78 C79 C80 174.2(4) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C102 C103 C104 C105 0.3(5) . . . . ?
Ru3 C103 C104 C105 62.4(3) . . . . ?
C102 C103 C104 Ru3 -62.0(3) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C64 C69 C68 C67 -0.2(7) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
P1 C26 C27 C28 179.1(3) . . . . ?
C14 C19 C18 C17 2.5(7) . . . . ?
C69 C64 C65 C66 -0.2(6) . . . . ?
N3 C64 C65 C66 174.0(4) . . . . ?
C97 C92 C93 C94 -0.2(6) . . . . ?
N1 C92 C93 C94 174.0(4) . . . . ?
C102 C101 C105 C104 0.1(4) . . . . ?
Ru3 C101 C105 C104 -63.0(3) . . . . ?
C102 C101 C105 Ru3 63.1(3) . . . . ?
C103 C104 C105 C101 -0.3(5) . . . . ?
Ru3 C104 C105 C101 62.8(3) . . . . ?
C103 C104 C105 Ru3 -63.1(3) . . . . ?
C9 C4 C5 C6 0.2(7) . . . . ?
P2 C4 C5 C6 -178.5(4) . . . . ?
C92 C97 C96 C95 0.4(7) . . . . ?
C23 C24 C25 C20 0.0(6) . . . . ?
C21 C20 C25 C24 0.6(6) . . . . ?
P2 C20 C25 C24 -178.7(3) . . . . ?
C78 C83 C82 C81 -0.6(6) . . . . ?
C19 C18 C17 C16 -0.6(8) . . . . ?
C4 C9 C8 C7 -0.5(7) . . . . ?
C68 C67 C66 C65 0.3(7) . . . . ?
C64 C65 C66 C67 -0.1(7) . . . . ?
C9 C8 C7 C6 0.3(8) . . . . ?
C14 P1 C12 C11 -102.6(3) . . . . ?
C26 P1 C12 C11 148.8(3) . . . . ?
Ru3 P1 C12 C11 25.0(3) . . . . ?
C92 C93 C94 C95 -0.8(7) . . . . ?
C78 C79 C80 C81 -1.7(6) . . . . ?
C29 C30 C31 C26 0.2(7) . . . . ?
C27 C26 C31 C30 0.0(6) . . . . ?
P1 C26 C31 C30 -179.3(3) . . . . ?
C93 C94 C95 C96 1.6(7) . . . . ?
C97 C96 C95 C94 -1.4(7) . . . . ?
C79 C80 C81 C82 2.7(7) . . . . ?
C83 C82 C81 C80 -1.6(7) . . . . ?
P1 C12 C11 P2 -42.0(3) . . . . ?
C4 P2 C11 C12 -84.6(3) . . . . ?
C20 P2 C11 C12 171.2(3) . . . . ?
Ru3 P2 C11 C12 41.9(3) . . . . ?
C31 C30 C29 C28 -0.3(7) . . . . ?
C8 C7 C6 C5 0.1(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C18 C17 C16 C15 -0.7(10) . . . . ?
C30 C29 C28 C27 0.2(7) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C19 C14 C15 C16 1.7(8) . . . . ?
P1 C14 C15 C16 -177.6(5) . . . . ?
C17 C16 C15 C14 0.1(10) . . . . ?
