#------------------------------------------------------------------------------ #$Date: 2025-08-20 20:19:29 +0100 (Wed, 20 Aug 2025) $ #$Revision: 301836 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308873.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_4308873 loop_ _publ_author_name 'Ho-Chol Chang' 'Katsunori Mochizuki' 'Susumu Kitagawa' _publ_section_title ; Effects of Countercations on the Structures and Redox and Spectroscopic Properties of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3810 _journal_page_last 3817 _journal_paper_doi 10.1021/ic048250u _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C64 H100 K2 O12 Ru2' _chemical_formula_weight 1341.82 _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 9 _cell_length_a 30.572(3) _cell_length_b 30.572(3) _cell_length_c 19.309(3) _cell_measurement_reflns_used 6533 _cell_measurement_temperature 223.2 _cell_measurement_theta_max 27.3 _cell_measurement_theta_min 3.8 _cell_volume 15629(3) _computing_data_reduction 'teXsan Ver. 1.11' _computing_publication_material 'teXsan Ver. 1.11' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _diffrn_measured_fraction_theta_full 0.9977 _diffrn_measured_fraction_theta_max 0.9977 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 35529 _diffrn_reflns_theta_full 26.73 _diffrn_reflns_theta_max 26.73 _exptl_absorpt_coefficient_mu 0.609 _exptl_absorpt_correction_T_max 0.833 _exptl_absorpt_correction_T_min 0.595 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.283 _exptl_crystal_density_method 'not measured' _exptl_crystal_description hexagonal _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.300 _refine_diff_density_max 0.94 _refine_diff_density_min -0.39 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 361 _refine_ls_number_reflns 4868 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.0008 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00070|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0420 _reflns_number_gt 4868 _reflns_number_total 7385 _reflns_threshold_expression F^2^>4.0\s(F^2^) _cod_data_source_file ic048250usi20041213_123156_2.cif _cod_data_source_block complex_5c' _cod_original_sg_symbol_H-M 'R -3 ' _cod_original_formula_sum 'C64 H100 K2 O12 Ru2 ' _cod_database_code 4308873 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 2/3+x,1/3+y,1/3+z 2/3-y,1/3+x-y,1/3+z 2/3-x+y,1/3-x,1/3+z 2/3-x,1/3-y,1/3-z 2/3+y,1/3-x+y,1/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x,2/3+y,2/3+z 1/3-y,2/3+x-y,2/3+z 1/3-x+y,2/3-x,2/3+z 1/3-x,2/3-y,2/3-z 1/3+y,2/3-x+y,2/3-z 1/3+x-y,2/3+x,2/3-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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.480402(9) 0.461009(9) -0.01828(1) 0.02376(7) Uani 1.00 d . . . K(1) K 0.42235(3) 0.47098(3) 0.12725(4) 0.0408(2) Uani 1.00 d . . . O(1) O 0.53690(8) 0.44863(8) -0.0349(1) 0.0283(6) Uani 1.00 d . . . O(2) O 0.47317(8) 0.42389(8) 0.0680(1) 0.0282(6) Uani 1.00 d . . . O(3) O 0.47348(8) 0.46729(8) -0.1183(1) 0.0283(5) Uani 1.00 d . . . O(4) O 0.40898(8) 0.44395(8) -0.01694(10) 0.0276(5) Uani 1.00 d . . . O(5) O 0.3704(2) 0.3889(1) 0.2029(2) 0.103(1) Uani 1.00 d . . . O(6) O 0.3794(1) 0.4767(2) 0.2536(2) 0.084(1) Uani 1.00 d . . . C(1) C 0.5454(1) 0.4258(1) 0.0205(1) 0.0278(8) Uani 1.00 d . . . C(2) C 0.5840(1) 0.4140(1) 0.0229(2) 0.0308(8) Uani 1.00 d . . . C(3) C 0.5872(1) 0.3908(1) 0.0839(2) 0.0336(9) Uani 1.00 d . . . C(4) C 0.5542(1) 0.3787(1) 0.1394(2) 0.0324(8) Uani 1.00 d . . . C(5) C 0.5153(1) 0.3897(1) 0.1343(2) 0.0291(8) Uani 1.00 d . . . C(6) C 0.5113(1) 0.4133(1) 0.0754(1) 0.0263(7) Uani 1.00 d . . . C(7) C 0.6206(1) 0.4254(1) -0.0383(2) 0.0371(9) Uani 1.00 d . . . C(8) C 0.6521(1) 0.4826(2) -0.0491(2) 0.047(1) Uani 1.00 d . . . C(9) C 0.5906(2) 0.3994(2) -0.1040(2) 0.052(1) Uani 1.00 d . . . C(10) C 0.6574(2) 0.4058(2) -0.0259(2) 0.056(1) Uani 1.00 d . . . C(11) C 0.5618(1) 0.3561(1) 0.2063(2) 0.0386(10) Uani 1.00 d . . . C(12) C 0.5805(2) 0.3191(2) 0.1912(2) 0.064(2) Uani 1.00 d . . . C(13) C 0.6015(2) 0.3991(2) 0.2506(3) 0.074(2) Uani 1.00 d . . . C(14) C 0.5126(2) 0.3283(2) 0.2480(2) 0.055(1) Uani 1.00 d . . . C(15) C 0.4265(1) 0.4585(1) -0.1361(1) 0.0271(8) Uani 1.00 d . . . C(16) C 0.4114(1) 0.4580(1) -0.2050(2) 0.0317(8) Uani 1.00 d . . . C(17) C 0.3621(1) 0.4482(1) -0.2148(2) 0.0353(9) Uani 1.00 d . . . C(18) C 0.3277(1) 0.4381(1) -0.1615(2) 0.0336(9) Uani 1.00 d . . . C(19) C 0.3435(1) 0.4369(1) -0.0939(2) 0.0295(8) Uani 1.00 d . . . C(20) C 0.3923(1) 0.4470(1) -0.0817(1) 0.0263(7) Uani 1.00 d . . . C(21) C 0.4473(1) 0.4667(2) -0.2657(2) 0.0401(10) Uani 1.00 d . . . C(22) C 0.4211(2) 0.4605(2) -0.3360(2) 0.060(1) Uani 1.00 d . . . C(23) C 0.4917(2) 0.5206(2) -0.2626(2) 0.052(1) Uani 1.00 d . . . C(24) C 0.4651(2) 0.4279(2) -0.2619(2) 0.057(1) Uani 1.00 d . . . C(25) C 0.2736(1) 0.4258(2) -0.1782(2) 0.047(1) Uani 1.00 d . . . C(26) C 0.2416(2) 0.3689(2) -0.1952(4) 0.097(2) Uani 1.00 d . . . C(27) C 0.2717(1) 0.4537(2) -0.2417(2) 0.053(1) Uani 1.00 d . . . C(28) C 0.2496(2) 0.4378(4) -0.1196(2) 0.114(3) Uani 1.00 d . . . C(29) C 0.3593(3) 0.3433(2) 0.1708(5) 0.123(3) Uani 1.00 d . . . C(30) C 0.3411(3) 0.3884(3) 0.2542(4) 0.110(2) Uani 1.00 d . . . C(31) C 0.3534(3) 0.4326(3) 0.2881(4) 0.116(3) Uani 1.00 d . . . C(32) C 0.3895(2) 0.5199(3) 0.2920(3) 0.095(2) Uani 1.00 d . . . H(1) H 0.6136 0.3830 0.0876 0.0402 Uiso 1.00 calc . . . H(2) H 0.4917 0.3811 0.1709 0.0345 Uiso 1.00 calc . . . H(3) H 0.6302 0.4958 -0.0568 0.0562 Uiso 1.00 calc . . . H(4) H 0.6720 0.4978 -0.0089 0.0562 Uiso 1.00 calc . . . H(5) H 0.6736 0.4895 -0.0879 0.0562 Uiso 1.00 calc . . . H(6) H 0.6132 0.4076 -0.1418 0.0628 Uiso 1.00 calc . . . H(7) H 0.5726 0.3639 -0.0972 0.0628 Uiso 1.00 calc . . . H(8) H 0.5674 0.4108 -0.1134 0.0628 Uiso 1.00 calc . . . H(9) H 0.6794 0.4142 -0.0645 0.0678 Uiso 1.00 calc . . . H(10) H 0.6767 0.4211 0.0147 0.0678 Uiso 1.00 calc . . . H(11) H 0.6390 0.3702 -0.0201 0.0678 Uiso 1.00 calc . . . H(12) H 0.6115 0.3358 0.1667 0.0758 Uiso 1.00 calc . . . H(13) H 0.5852 0.3061 0.2336 0.0758 Uiso 1.00 calc . . . H(14) H 0.5560 0.2918 0.1639 0.0758 Uiso 1.00 calc . . . H(15) H 0.5904 0.4225 0.2604 0.0881 Uiso 1.00 calc . . . H(16) H 0.6060 0.3859 0.2927 0.0881 Uiso 1.00 calc . . . H(17) H 0.6326 0.4158 0.2261 0.0881 Uiso 1.00 calc . . . H(18) H 0.4881 0.3006 0.2218 0.0665 Uiso 1.00 calc . . . H(19) H 0.5189 0.3163 0.2901 0.0665 Uiso 1.00 calc . . . H(20) H 0.5006 0.3509 0.2580 0.0665 Uiso 1.00 calc . . . H(21) H 0.3514 0.4486 -0.2609 0.0416 Uiso 1.00 calc . . . H(22) H 0.3207 0.4291 -0.0563 0.0350 Uiso 1.00 calc . . . H(23) H 0.3933 0.4269 -0.3399 0.0711 Uiso 1.00 calc . . . H(24) H 0.4092 0.4837 -0.3392 0.0711 Uiso 1.00 calc . . . H(25) H 0.4444 0.4665 -0.3723 0.0711 Uiso 1.00 calc . . . H(26) H 0.4796 0.5437 -0.2669 0.0628 Uiso 1.00 calc . . . H(27) H 0.5088 0.5258 -0.2198 0.0628 Uiso 1.00 calc . . . H(28) H 0.5143 0.5257 -0.2996 0.0628 Uiso 1.00 calc . . . H(29) H 0.4880 0.4338 -0.2987 0.0680 Uiso 1.00 calc . . . H(30) H 0.4814 0.4310 -0.2189 0.0680 Uiso 1.00 calc . . . H(31) H 0.4368 0.3948 -0.2661 0.0680 Uiso 1.00 calc . . . H(32) H 0.2553 0.3613 -0.2341 0.1168 Uiso 1.00 calc . . . H(33) H 0.2417 0.3498 -0.1563 0.1168 Uiso 1.00 calc . . . H(34) H 0.2079 0.3609 -0.2047 0.1168 Uiso 1.00 calc . . . H(35) H 0.2375 0.4434 -0.2522 0.0629 Uiso 1.00 calc . . . H(36) H 0.2898 0.4890 -0.2330 0.0629 Uiso 1.00 calc . . . H(37) H 0.2865 0.4462 -0.2798 0.0629 Uiso 1.00 calc . . . H(38) H 0.2158 0.4279 -0.1309 0.1389 Uiso 1.00 calc . . . H(39) H 0.2504 0.4208 -0.0789 0.1389 Uiso 1.00 calc . . . H(40) H 0.2679 0.4735 -0.1113 0.1389 Uiso 1.00 calc . . . H(41) H 0.3837 0.3499 0.1356 0.1471 Uiso 1.00 calc . . . H(42) H 0.3604 0.3211 0.2041 0.1471 Uiso 1.00 calc . . . H(43) H 0.3267 0.3283 0.1505 0.1471 Uiso 1.00 calc . . . H(44) H 0.3082 0.3757 0.2360 0.1310 Uiso 1.00 calc . . . H(45) H 0.3406 0.3656 0.2884 0.1310 Uiso 1.00 calc . . . H(46) H 0.3731 0.4347 0.3274 0.1400 Uiso 1.00 calc . . . H(47) H 0.3227 0.4303 0.3029 0.1400 Uiso 1.00 calc . . . H(48) H 0.3585 0.5174 0.3058 0.1137 Uiso 1.00 calc . . . H(49) H 0.4089 0.5225 0.3315 0.1137 Uiso 1.00 calc . . . H(50) H 0.4077 0.5492 0.2637 0.1137 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0257(1) 0.0266(1) 0.0190(1) 0.0131(1) 0.00125(9) 0.00164(10) K(1) 0.0394(4) 0.0513(5) 0.0319(4) 0.0228(4) 0.0108(3) 0.0099(3) O(1) 0.032(1) 0.035(1) 0.022(1) 0.020(1) 0.0037(9) 0.0032(9) O(2) 0.029(1) 0.033(1) 0.025(1) 0.0176(10) 0.0034(9) 0.0050(9) O(3) 0.027(1) 0.037(1) 0.0200(10) 0.0157(10) 0.0015(8) 0.0006(9) O(4) 0.026(1) 0.035(1) 0.0212(10) 0.0143(9) 0.0011(8) 0.0018(9) O(5) 0.102(3) 0.054(2) 0.120(3) 0.014(2) 0.056(3) 0.014(2) O(6) 0.071(2) 0.089(3) 0.063(2) 0.018(2) 0.026(2) -0.012(2) C(1) 0.036(2) 0.025(1) 0.024(1) 0.016(1) 0.002(1) 0.002(1) C(2) 0.031(2) 0.031(2) 0.032(2) 0.017(1) 0.003(1) 0.000(1) C(3) 0.036(2) 0.033(2) 0.037(2) 0.021(2) -0.001(1) 0.003(1) C(4) 0.036(2) 0.028(2) 0.033(2) 0.016(1) -0.002(1) 0.001(1) C(5) 0.032(2) 0.028(2) 0.025(1) 0.014(1) 0.003(1) 0.005(1) C(6) 0.025(2) 0.024(1) 0.027(1) 0.011(1) -0.003(1) 0.000(1) C(7) 0.039(2) 0.041(2) 0.037(2) 0.025(2) 0.008(1) 0.004(1) C(8) 0.041(2) 0.047(2) 0.054(2) 0.022(2) 0.014(2) 0.007(2) C(9) 0.061(3) 0.060(3) 0.040(2) 0.033(2) 0.011(2) -0.007(2) C(10) 0.056(3) 0.066(3) 0.064(3) 0.044(2) 0.021(2) 0.013(2) C(11) 0.050(2) 0.038(2) 0.034(2) 0.027(2) -0.002(2) 0.006(1) C(12) 0.089(4) 0.070(3) 0.061(3) 0.061(3) 0.009(2) 0.021(2) C(13) 0.090(4) 0.064(3) 0.060(3) 0.032(3) -0.037(3) -0.001(2) C(14) 0.073(3) 0.065(3) 0.041(2) 0.044(2) 0.009(2) 0.025(2) C(15) 0.028(2) 0.031(2) 0.022(1) 0.015(1) -0.001(1) 0.000(1) C(16) 0.034(2) 0.041(2) 0.022(1) 0.021(2) 0.001(1) 0.002(1) C(17) 0.033(2) 0.051(2) 0.023(1) 0.022(2) 0.000(1) 0.005(1) C(18) 0.031(2) 0.041(2) 0.030(2) 0.020(2) 0.001(1) 0.006(1) C(19) 0.030(2) 0.034(2) 0.026(1) 0.017(1) 0.003(1) 0.003(1) C(20) 0.031(2) 0.026(2) 0.021(1) 0.014(1) 0.000(1) 0.001(1) C(21) 0.037(2) 0.066(2) 0.021(1) 0.027(2) 0.002(1) -0.001(2) C(22) 0.053(2) 0.105(4) 0.022(2) 0.040(3) 0.002(2) 0.000(2) C(23) 0.045(2) 0.071(3) 0.036(2) 0.025(2) 0.009(2) 0.015(2) C(24) 0.064(3) 0.092(3) 0.033(2) 0.053(3) 0.003(2) -0.012(2) C(25) 0.037(2) 0.072(3) 0.038(2) 0.032(2) 0.005(2) 0.018(2) C(26) 0.039(3) 0.079(4) 0.154(6) 0.015(3) -0.018(3) 0.034(4) C(27) 0.039(2) 0.079(3) 0.045(2) 0.034(2) 0.001(2) 0.015(2) C(28) 0.101(4) 0.271(10) 0.041(2) 0.145(6) 0.011(3) 0.024(4) C(29) 0.101(5) 0.056(4) 0.175(8) 0.012(4) 0.037(5) 0.005(4) C(30) 0.090(5) 0.091(5) 0.087(4) 0.000(4) 0.042(4) 0.020(4) C(31) 0.098(5) 0.123(6) 0.096(5) 0.032(5) 0.057(4) 0.013(4) C(32) 0.083(4) 0.124(5) 0.092(4) 0.063(4) -0.010(3) -0.036(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; K K 0.200 0.250 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ru(1) Ru(1) O(1) 101.96(7) 4_665 . . yes Ru(1) Ru(1) O(2) 101.46(7) 4_665 . . yes Ru(1) Ru(1) O(3) 103.81(7) 4_665 . . yes Ru(1) Ru(1) O(4) 102.41(6) 4_665 . . yes O(1) Ru(1) O(2) 83.29(8) . . . yes O(1) Ru(1) O(3) 90.37(8) . . . yes O(1) Ru(1) O(4) 155.62(9) . . . yes O(2) Ru(1) O(3) 154.71(9) . . . yes O(2) Ru(1) O(4) 92.64(9) . . . yes O(3) Ru(1) O(4) 83.09(8) . . . yes O(1) K(1) O(2) 94.18(6) 4_665 . . yes O(1) K(1) O(3) 60.29(6) 4_665 . 4_665 yes O(1) K(1) O(4) 64.45(6) 4_665 . . yes O(1) K(1) O(5) 170.8(1) 4_665 . . yes O(1) K(1) O(6) 121.2(1) 4_665 . . yes O(2) K(1) O(3) 65.59(6) . . 4_665 yes O(2) K(1) O(4) 59.88(6) . . . yes O(2) K(1) O(5) 87.9(1) . . . yes O(2) K(1) O(6) 140.6(1) . . . yes O(3) K(1) O(4) 94.88(6) 4_665 . . yes O(3) K(1) O(5) 128.4(1) 4_665 . . yes O(3) K(1) O(6) 115.02(9) 4_665 . . yes O(4) K(1) O(5) 109.3(1) . . . yes O(4) K(1) O(6) 148.53(10) . . . yes O(5) K(1) O(6) 60.2(1) . . . yes Ru(1) O(1) K(1) 89.02(7) . . 4_665 yes Ru(1) O(1) C(1) 112.2(2) . . . yes K(1) O(1) C(1) 146.8(2) 4_665 . . yes Ru(1) O(2) K(1) 88.91(7) . . . yes Ru(1) O(2) C(6) 111.3(2) . . . yes K(1) O(2) C(6) 146.0(2) . . . yes Ru(1) O(3) K(1) 89.11(7) . . 4_665 yes Ru(1) O(3) C(15) 112.5(2) . . . yes K(1) O(3) C(15) 148.5(2) 4_665 . . yes Ru(1) O(4) K(1) 87.55(7) . . . yes Ru(1) O(4) C(20) 111.6(2) . . . yes K(1) O(4) C(20) 150.3(2) . . . yes K(1) O(5) C(29) 115.5(4) . . . yes K(1) O(5) C(30) 120.3(4) . . . yes C(29) O(5) C(30) 119.4(5) . . . yes K(1) O(6) C(31) 115.1(4) . . . yes K(1) O(6) C(32) 128.6(4) . . . yes C(31) O(6) C(32) 114.9(5) . . . yes O(1) C(1) C(2) 123.9(3) . . . yes O(1) C(1) C(6) 115.2(3) . . . yes C(2) C(1) C(6) 121.0(3) . . . yes C(1) C(2) C(3) 116.1(3) . . . yes C(1) C(2) C(7) 121.8(3) . . . yes C(3) C(2) C(7) 122.1(3) . . . yes C(2) C(3) C(4) 123.9(3) . . . yes C(3) C(4) C(5) 118.4(3) . . . yes C(3) C(4) C(11) 121.0(3) . . . yes C(5) C(4) C(11) 120.5(3) . . . yes C(4) C(5) C(6) 119.5(3) . . . yes O(2) C(6) C(1) 117.6(3) . . . yes O(2) C(6) C(5) 121.2(3) . . . yes C(1) C(6) C(5) 121.1(3) . . . yes C(2) C(7) C(8) 109.5(3) . . . yes C(2) C(7) C(9) 109.7(3) . . . yes C(2) C(7) C(10) 112.5(3) . . . yes C(8) C(7) C(9) 110.5(3) . . . yes C(8) C(7) C(10) 107.6(3) . . . yes C(9) C(7) C(10) 107.0(3) . . . yes C(4) C(11) C(12) 111.7(3) . . . yes C(4) C(11) C(13) 108.5(3) . . . yes C(4) C(11) C(14) 111.3(3) . . . yes C(12) C(11) C(13) 108.3(4) . . . yes C(12) C(11) C(14) 108.4(3) . . . yes C(13) C(11) C(14) 108.6(4) . . . yes O(3) C(15) C(16) 123.1(3) . . . yes O(3) C(15) C(20) 116.2(3) . . . yes C(16) C(15) C(20) 120.7(3) . . . yes C(15) C(16) C(17) 116.4(3) . . . yes C(15) C(16) C(21) 121.3(3) . . . yes C(17) C(16) C(21) 122.3(3) . . . yes C(16) C(17) C(18) 124.2(3) . . . yes C(17) C(18) C(19) 117.6(3) . . . yes C(17) C(18) C(25) 120.0(3) . . . yes C(19) C(18) C(25) 122.2(3) . . . yes C(18) C(19) C(20) 120.1(3) . . . yes O(4) C(20) C(15) 116.6(3) . . . yes O(4) C(20) C(19) 122.3(3) . . . yes C(15) C(20) C(19) 121.0(3) . . . yes C(16) C(21) C(22) 111.6(3) . . . yes C(16) C(21) C(23) 109.4(3) . . . yes C(16) C(21) C(24) 109.2(3) . . . yes C(22) C(21) C(23) 107.1(3) . . . yes C(22) C(21) C(24) 108.1(3) . . . yes C(23) C(21) C(24) 111.4(3) . . . yes C(18) C(25) C(26) 108.7(3) . . . yes C(18) C(25) C(27) 111.9(3) . . . yes C(18) C(25) C(28) 112.5(4) . . . yes C(26) C(25) C(27) 106.3(4) . . . yes C(26) C(25) C(28) 109.0(5) . . . yes C(27) C(25) C(28) 108.2(4) . . . yes O(5) C(30) C(31) 119.4(5) . . . yes O(6) C(31) C(30) 118.9(6) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru(1) Ru(1) 2.1820(5) . 4_665 yes Ru(1) O(1) 1.970(2) . . yes Ru(1) O(2) 1.965(2) . . yes Ru(1) O(3) 1.963(2) . . yes Ru(1) O(4) 1.975(2) . . yes K(1) O(1) 2.777(2) . 4_665 yes K(1) O(2) 2.834(2) . . yes K(1) O(3) 2.779(2) . 4_665 yes K(1) O(4) 2.875(2) . . yes K(1) O(5) 2.641(4) . . yes K(1) O(6) 2.818(3) . . yes O(1) C(1) 1.370(4) . . yes O(2) C(6) 1.364(4) . . yes O(3) C(15) 1.367(4) . . yes O(4) C(20) 1.371(3) . . yes O(5) C(29) 1.403(8) . . yes O(5) C(30) 1.330(7) . . yes O(6) C(31) 1.350(8) . . yes O(6) C(32) 1.406(7) . . yes C(1) C(2) 1.399(4) . . yes C(1) C(6) 1.399(4) . . yes C(2) C(3) 1.403(4) . . yes C(2) C(7) 1.542(4) . . yes C(3) C(4) 1.389(5) . . yes C(4) C(5) 1.393(5) . . yes C(4) C(11) 1.536(4) . . yes C(5) C(6) 1.386(4) . . yes C(7) C(8) 1.531(5) . . yes C(7) C(9) 1.535(5) . . yes C(7) C(10) 1.532(5) . . yes C(11) C(12) 1.531(5) . . yes C(11) C(13) 1.529(6) . . yes C(11) C(14) 1.534(6) . . yes C(15) C(16) 1.405(4) . . yes C(15) C(20) 1.395(4) . . yes C(16) C(17) 1.397(4) . . yes C(16) C(21) 1.535(4) . . yes C(17) C(18) 1.391(4) . . yes C(18) C(19) 1.398(4) . . yes C(18) C(25) 1.534(5) . . yes C(19) C(20) 1.385(4) . . yes C(21) C(22) 1.541(5) . . yes C(21) C(23) 1.524(6) . . yes C(21) C(24) 1.535(6) . . yes C(25) C(26) 1.545(7) . . yes C(25) C(27) 1.513(5) . . yes C(25) C(28) 1.493(6) . . yes C(30) C(31) 1.38(1) . . yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag K(1) O(1) 2.777(2) . 4_665 ? K(1) O(2) 2.834(2) . . ? K(1) O(3) 2.779(2) . 4_665 ? K(1) O(4) 2.875(2) . . ? K(1) O(5) 2.641(4) . . ? K(1) O(6) 2.818(3) . . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139129400