#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308876.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_4308876 loop_ _publ_author_name 'Ho-Chol Chang' 'Katsunori Mochizuki' 'Susumu Kitagawa' _publ_section_title ; Substituent-Directed Structural and Physicochemical Controls of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3799 _journal_page_last 3809 _journal_paper_doi 10.1021/ic048251m _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C30 H30 N2 Na3 O10 Ru2' _chemical_formula_weight 849.68 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.90(1) _cell_angle_beta 113.13(2) _cell_angle_gamma 101.25(2) _cell_formula_units_Z 2 _cell_length_a 11.568(3) _cell_length_b 12.233(4) _cell_length_c 13.014(4) _cell_measurement_reflns_used 3650 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 3.1 _cell_volume 1621.0(9) _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 0.9475 _diffrn_measured_fraction_theta_max 0.9475 _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 0.027 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 10841 _diffrn_reflns_theta_full 26.73 _diffrn_reflns_theta_max 26.73 _exptl_absorpt_coefficient_mu 1.031 _exptl_absorpt_correction_T_max 0.926 _exptl_absorpt_correction_T_min 0.478 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _refine_diff_density_max 2.21 _refine_diff_density_min -1.24 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.536 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 399 _refine_ls_number_reflns 5026 _refine_ls_R_factor_gt 0.0579 _refine_ls_shift/su_max 0.0004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00319|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0946 _reflns_number_gt 5026 _reflns_number_total 6522 _reflns_threshold_expression F^2^>4.0\s(F^2^) _cod_data_source_file ic048251msi20041213_123224_1.cif _cod_data_source_block complex4b _cod_original_cell_volume 1621.1(9) _cod_original_sg_symbol_H-M 'P -1 ' _cod_original_formula_sum 'C30 H30 N2 Na3 O10 Ru2 ' _cod_database_code 4308876 loop_ _symmetry_equiv_pos_as_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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ru(1) Ru 0.03567(4) 0.02334(3) 0.43440(4) 0.0390(1) Uani 1.00 d . . . Ru(2) Ru -0.10463(5) 0.45222(3) 0.47110(4) 0.0422(1) Uani 1.00 d . . . Na(1) Na 0.0491(3) 0.2603(2) 0.3502(2) 0.0572(7) Uani 1.00 d . . . Na(2) Na 0.1058(3) 0.2912(2) 0.6448(2) 0.0541(7) Uani 1.00 d . . . Na(3) Na -0.2154(3) 0.1718(2) 0.4258(2) 0.0569(7) Uani 1.00 d . . . O(1) O 0.2094(4) -0.0124(3) 0.4942(4) 0.049(1) Uani 1.00 d . . . O(2) O 0.1467(4) 0.1846(3) 0.5124(4) 0.046(1) Uani 1.00 d . . . O(3) O -0.0502(4) -0.1173(3) 0.3119(4) 0.050(1) Uani 1.00 d . . . O(4) O -0.1165(4) 0.0749(3) 0.3336(3) 0.046(1) Uani 1.00 d . . . O(5) O -0.1265(5) 0.3310(3) 0.3414(4) 0.050(1) Uani 1.00 d . . . O(6) O -0.2000(5) 0.5225(3) 0.3433(4) 0.054(1) Uani 1.00 d . . . O(7) O -0.0905(5) 0.3403(3) 0.5727(3) 0.047(1) Uani 1.00 d . . . O(8) O -0.1433(5) 0.5418(4) 0.5883(4) 0.053(1) Uani 1.00 d . . . O(9) O -0.4062(10) 0.2175(9) 0.3490(8) 0.135(3) Uiso 1.00 d . . . O(10) O 0.109(1) 0.136(1) 0.255(1) 0.204(5) Uani 1.00 d . . . N(1) N 0.186(1) 0.0503(8) 0.1477(8) 0.103(3) Uani 1.00 d . . . N(2) N -0.528(1) 0.337(1) 0.277(1) 0.143(4) Uiso 1.00 d . . . C(1) C 0.3082(6) 0.0809(5) 0.5533(5) 0.047(2) Uani 1.00 d . . . C(2) C 0.4375(7) 0.0785(8) 0.6035(8) 0.075(2) Uani 1.00 d . . . C(3) C 0.5325(9) 0.177(1) 0.6630(9) 0.090(3) Uani 1.00 d . . . C(4) C 0.5007(8) 0.2821(9) 0.6750(8) 0.084(3) Uani 1.00 d . . . C(5) C 0.3751(7) 0.2854(6) 0.6245(7) 0.067(2) Uani 1.00 d . . . C(6) C 0.2748(6) 0.1846(5) 0.5629(5) 0.050(2) Uani 1.00 d . . . C(7) C -0.1668(6) -0.1116(5) 0.2316(5) 0.049(2) Uani 1.00 d . . . C(8) C -0.2482(9) -0.2030(6) 0.1422(6) 0.066(2) Uani 1.00 d . . . C(9) C -0.3705(9) -0.1908(8) 0.0695(6) 0.083(2) Uani 1.00 d . . . C(10) C -0.4093(8) -0.0948(8) 0.0848(7) 0.078(2) Uani 1.00 d . . . C(11) C -0.3215(7) -0.0038(6) 0.1705(6) 0.062(2) Uani 1.00 d . . . C(12) C -0.2021(7) -0.0102(5) 0.2450(5) 0.049(2) Uani 1.00 d . . . C(13) C -0.1856(6) 0.3563(5) 0.2402(5) 0.048(2) Uani 1.00 d . . . C(14) C -0.2144(8) 0.2862(6) 0.1357(6) 0.060(2) Uani 1.00 d . . . C(15) C -0.2812(9) 0.3183(8) 0.0344(6) 0.074(2) Uani 1.00 d . . . C(16) C -0.3205(9) 0.4161(8) 0.0353(7) 0.079(3) Uani 1.00 d . . . C(17) C -0.2962(8) 0.4856(7) 0.1381(6) 0.067(2) Uani 1.00 d . . . C(18) C -0.2285(6) 0.4571(5) 0.2398(5) 0.048(1) Uani 1.00 d . . . C(19) C -0.1054(6) 0.3807(5) 0.6664(5) 0.047(2) Uani 1.00 d . . . C(20) C -0.0945(7) 0.3234(7) 0.7544(6) 0.061(2) Uani 1.00 d . . . C(21) C -0.1067(8) 0.3710(7) 0.8472(6) 0.066(2) Uani 1.00 d . . . C(22) C -0.1330(8) 0.4758(8) 0.8554(7) 0.073(2) Uani 1.00 d . . . C(23) C -0.1428(8) 0.5326(7) 0.7728(7) 0.068(2) Uani 1.00 d . . . C(24) C -0.1306(6) 0.4886(5) 0.6757(5) 0.048(2) Uani 1.00 d . . . C(25) C 0.178(3) 0.046(2) 0.247(2) 0.24(1) Uani 1.00 d . . . C(26) C 0.137(3) 0.129(2) 0.093(3) 0.30(2) Uani 1.00 d . . . C(27) C 0.240(3) -0.020(2) 0.101(3) 0.30(2) Uani 1.00 d . . . C(28) C -0.470(1) 0.2511(9) 0.2598(10) 0.092(3) Uiso 1.00 d . . . C(29) C -0.561(2) 0.398(2) 0.211(2) 0.197(8) Uiso 1.00 d . . . C(30) C -0.515(2) 0.356(2) 0.388(2) 0.180(7) Uiso 1.00 d . . . H(1) H 0.4598 0.0081 0.5962 0.0882 Uiso 1.00 calc . . . H(2) H 0.6212 0.1754 0.6960 0.1064 Uiso 1.00 calc . . . H(3) H 0.5676 0.3500 0.7188 0.1001 Uiso 1.00 calc . . . H(4) H 0.3540 0.3566 0.6305 0.0790 Uiso 1.00 calc . . . H(5) H -0.2227 -0.2709 0.1302 0.0777 Uiso 1.00 calc . . . H(6) H -0.4283 -0.2528 0.0073 0.0997 Uiso 1.00 calc . . . H(7) H -0.4945 -0.0910 0.0374 0.0929 Uiso 1.00 calc . . . H(8) H -0.3451 0.0659 0.1780 0.0740 Uiso 1.00 calc . . . H(9) H -0.1886 0.2173 0.1338 0.0721 Uiso 1.00 calc . . . H(10) H -0.3002 0.2706 -0.0367 0.0880 Uiso 1.00 calc . . . H(11) H -0.3645 0.4374 -0.0350 0.0934 Uiso 1.00 calc . . . H(12) H -0.3265 0.5523 0.1378 0.0803 Uiso 1.00 calc . . . H(13) H -0.0780 0.2504 0.7491 0.0733 Uiso 1.00 calc . . . H(14) H -0.0970 0.3315 0.9076 0.0789 Uiso 1.00 calc . . . H(15) H -0.1443 0.5073 0.9201 0.0871 Uiso 1.00 calc . . . H(16) H -0.1592 0.6059 0.7806 0.0817 Uiso 1.00 calc . . . H(17) H 0.2085 -0.0022 0.2981 0.2951 Uiso 1.00 calc . . . H(18) H 0.1760 0.2023 0.1410 0.3554 Uiso 1.00 calc . . . H(19) H 0.1542 0.1283 0.0262 0.3554 Uiso 1.00 calc . . . H(20) H 0.0451 0.1104 0.0684 0.3554 Uiso 1.00 calc . . . H(21) H 0.1732 -0.0684 0.0299 0.3673 Uiso 1.00 calc . . . H(22) H 0.3056 0.0241 0.0848 0.3673 Uiso 1.00 calc . . . H(23) H 0.2759 -0.0667 0.1510 0.3673 Uiso 1.00 calc . . . H(24) H -0.4783 0.2190 0.1862 0.1101 Uiso 1.00 calc . . . H(25) H -0.5918 0.4546 0.2417 0.2381 Uiso 1.00 calc . . . H(26) H -0.4899 0.4338 0.1973 0.2381 Uiso 1.00 calc . . . H(27) H -0.6299 0.3529 0.1408 0.2381 Uiso 1.00 calc . . . H(28) H -0.5605 0.2889 0.4005 0.2170 Uiso 1.00 calc . . . H(29) H -0.4259 0.3756 0.4404 0.2170 Uiso 1.00 calc . . . H(30) H -0.5519 0.4171 0.4008 0.2170 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) 0.0443(3) 0.0300(3) 0.0419(3) 0.0124(2) 0.0163(2) 0.0093(2) Ru(2) 0.0568(3) 0.0297(3) 0.0449(3) 0.0152(2) 0.0246(2) 0.0104(2) Na(1) 0.075(2) 0.040(1) 0.063(2) 0.023(1) 0.032(1) 0.012(1) Na(2) 0.068(2) 0.036(1) 0.060(1) 0.019(1) 0.026(1) 0.014(1) Na(3) 0.069(2) 0.038(1) 0.068(2) 0.023(1) 0.029(1) 0.014(1) O(1) 0.047(2) 0.039(2) 0.065(3) 0.017(2) 0.024(2) 0.017(2) O(2) 0.044(2) 0.035(2) 0.051(2) 0.007(2) 0.017(2) 0.009(2) O(3) 0.061(3) 0.032(2) 0.051(2) 0.013(2) 0.019(2) 0.009(2) O(4) 0.055(2) 0.032(2) 0.050(2) 0.015(2) 0.020(2) 0.012(2) O(5) 0.067(3) 0.038(2) 0.052(2) 0.023(2) 0.027(2) 0.011(2) O(6) 0.070(3) 0.032(2) 0.060(3) 0.021(2) 0.024(2) 0.013(2) O(7) 0.067(3) 0.036(2) 0.044(2) 0.016(2) 0.028(2) 0.013(2) O(8) 0.069(3) 0.042(2) 0.060(3) 0.022(2) 0.037(2) 0.010(2) O(10) 0.120(8) 0.21(1) 0.22(1) 0.040(8) 0.064(8) -0.12(1) N(1) 0.161(9) 0.091(6) 0.109(6) 0.057(6) 0.097(7) 0.037(5) C(1) 0.050(3) 0.046(3) 0.053(3) 0.019(3) 0.027(3) 0.012(3) C(2) 0.050(4) 0.073(5) 0.095(6) 0.022(4) 0.020(4) 0.031(5) C(3) 0.060(5) 0.116(8) 0.092(6) 0.036(5) 0.020(4) 0.047(6) C(4) 0.054(4) 0.089(6) 0.086(6) -0.008(4) 0.024(4) 0.003(5) C(5) 0.058(4) 0.052(4) 0.082(5) 0.004(3) 0.030(4) 0.010(3) C(6) 0.055(3) 0.043(3) 0.053(3) 0.017(3) 0.021(3) 0.017(3) C(7) 0.061(4) 0.042(3) 0.035(3) 0.004(3) 0.018(3) 0.008(2) C(8) 0.087(5) 0.042(3) 0.048(3) -0.006(3) 0.021(3) 0.004(3) C(9) 0.081(5) 0.067(5) 0.051(4) -0.026(4) 0.000(4) 0.005(3) C(10) 0.067(5) 0.077(6) 0.060(4) 0.002(4) 0.001(4) 0.023(4) C(11) 0.059(4) 0.056(4) 0.058(4) 0.016(3) 0.010(3) 0.015(3) C(12) 0.059(3) 0.037(3) 0.046(3) 0.004(3) 0.021(3) 0.013(2) C(13) 0.045(3) 0.047(3) 0.049(3) 0.009(2) 0.021(3) 0.008(3) C(14) 0.070(4) 0.055(4) 0.059(4) 0.010(3) 0.037(3) 0.005(3) C(15) 0.083(5) 0.079(5) 0.041(3) -0.002(4) 0.024(3) -0.002(3) C(16) 0.075(5) 0.086(6) 0.057(4) 0.001(4) 0.016(4) 0.030(4) C(17) 0.071(5) 0.061(4) 0.057(4) 0.004(4) 0.018(3) 0.023(3) C(18) 0.052(3) 0.036(3) 0.049(3) 0.008(2) 0.016(3) 0.014(2) C(19) 0.050(3) 0.040(3) 0.049(3) 0.010(2) 0.022(3) 0.006(2) C(20) 0.062(4) 0.067(4) 0.061(4) 0.015(3) 0.030(3) 0.025(3) C(21) 0.069(4) 0.076(5) 0.053(4) 0.012(4) 0.030(3) 0.017(3) C(22) 0.075(5) 0.082(6) 0.055(4) 0.003(4) 0.032(4) 0.005(4) C(23) 0.070(4) 0.061(4) 0.076(5) 0.014(4) 0.040(4) -0.001(4) C(24) 0.052(3) 0.047(3) 0.053(3) 0.011(3) 0.033(3) 0.007(3) C(25) 0.32(3) 0.20(2) 0.19(2) -0.07(2) 0.18(2) -0.01(2) C(26) 0.24(3) 0.12(2) 0.53(5) 0.09(2) 0.13(3) 0.13(3) C(27) 0.28(3) 0.21(2) 0.44(4) 0.08(2) 0.23(3) -0.10(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Na Na 0.036 0.025 ;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) ; Ru Ru -1.259 0.836 ;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) 101.2(1) 2_556 . . yes Ru(1) Ru(1) O(2) 100.9(1) 2_556 . . yes Ru(1) Ru(1) O(3) 101.8(1) 2_556 . . yes Ru(1) Ru(1) O(4) 98.9(1) 2_556 . . yes O(1) Ru(1) O(2) 82.7(2) . . . yes O(1) Ru(1) O(3) 93.7(2) . . . yes O(1) Ru(1) O(4) 159.9(2) . . . yes O(2) Ru(1) O(3) 157.3(2) . . . yes O(2) Ru(1) O(4) 93.3(2) . . . yes O(3) Ru(1) O(4) 82.5(2) . . . yes Ru(2) Ru(2) O(5) 100.3(1) 2_566 . . yes Ru(2) Ru(2) O(6) 103.0(1) 2_566 . . yes Ru(2) Ru(2) O(7) 102.4(1) 2_566 . . yes Ru(2) Ru(2) O(8) 98.9(1) 2_566 . . yes O(5) Ru(2) O(6) 82.6(2) . . . yes O(5) Ru(2) O(7) 90.9(2) . . . yes O(5) Ru(2) O(8) 160.7(2) . . . yes O(6) Ru(2) O(7) 154.5(2) . . . yes O(6) Ru(2) O(8) 95.1(2) . . . yes O(7) Ru(2) O(8) 82.9(2) . . . yes O(2) Na(1) O(4) 72.2(1) . . . yes O(2) Na(1) O(5) 115.7(2) . . . yes O(2) Na(1) O(8) 105.1(2) . . 2_566 yes O(2) Na(1) O(10) 87.3(5) . . . yes O(4) Na(1) O(5) 79.4(2) . . . yes O(4) Na(1) O(8) 152.3(2) . . 2_566 yes O(4) Na(1) O(10) 81.4(4) . . . yes O(5) Na(1) O(8) 77.3(2) . . 2_566 yes O(5) Na(1) O(10) 143.2(3) . . . yes O(8) Na(1) O(10) 126.3(4) 2_566 . . yes O(2) Na(2) O(3) 83.0(2) . . 2_556 yes O(2) Na(2) O(6) 106.1(2) . . 2_566 yes O(2) Na(2) O(7) 115.2(2) . . . yes O(3) Na(2) O(6) 163.5(2) 2_556 . 2_566 yes O(3) Na(2) O(7) 103.3(2) 2_556 . . yes O(6) Na(2) O(7) 85.5(2) 2_566 . . yes O(1) Na(3) O(4) 79.0(2) 2_556 . . yes O(1) Na(3) O(5) 154.2(2) 2_556 . . yes O(1) Na(3) O(7) 109.6(2) 2_556 . . yes O(1) Na(3) O(9) 118.7(3) 2_556 . . yes O(4) Na(3) O(5) 79.5(2) . . . yes O(4) Na(3) O(7) 120.4(2) . . . yes O(4) Na(3) O(9) 128.7(3) . . . yes O(5) Na(3) O(7) 70.0(1) . . . yes O(5) Na(3) O(9) 86.0(3) . . . yes O(7) Na(3) O(9) 99.3(3) . . . yes Ru(1) O(1) Na(3) 115.0(2) . . 2_556 yes Ru(1) O(1) C(1) 112.4(3) . . . yes Na(3) O(1) C(1) 116.3(4) 2_556 . . yes Ru(1) O(2) Na(1) 94.1(2) . . . yes Ru(1) O(2) Na(2) 120.2(2) . . . yes Ru(1) O(2) C(6) 109.5(4) . . . yes Na(1) O(2) Na(2) 100.8(2) . . . yes Na(1) O(2) C(6) 125.6(4) . . . yes Na(2) O(2) C(6) 107.4(4) . . . yes Ru(1) O(3) Na(2) 120.3(2) . . 2_556 yes Ru(1) O(3) C(7) 111.5(4) . . . yes Na(2) O(3) C(7) 102.1(3) 2_556 . . yes Ru(1) O(4) Na(1) 87.7(2) . . . yes Ru(1) O(4) Na(3) 116.3(2) . . . yes Ru(1) O(4) C(12) 111.3(4) . . . yes Na(1) O(4) Na(3) 93.3(2) . . . yes Na(1) O(4) C(12) 133.2(3) . . . yes Na(3) O(4) C(12) 113.1(4) . . . yes Ru(2) O(5) Na(1) 119.8(2) . . . yes Ru(2) O(5) Na(3) 91.4(2) . . . yes Ru(2) O(5) C(13) 111.9(3) . . . yes Na(1) O(5) Na(3) 93.5(2) . . . yes Na(1) O(5) C(13) 110.9(4) . . . yes Na(3) O(5) C(13) 128.3(4) . . . yes Ru(2) O(6) Na(2) 116.3(2) . . 2_566 yes Ru(2) O(6) C(18) 111.1(3) . . . yes Na(2) O(6) C(18) 110.6(3) 2_566 . . yes Ru(2) O(7) Na(2) 116.5(2) . . . yes Ru(2) O(7) Na(3) 97.5(2) . . . yes Ru(2) O(7) C(19) 111.3(3) . . . yes Na(2) O(7) Na(3) 97.9(2) . . . yes Na(2) O(7) C(19) 104.4(4) . . . yes Na(3) O(7) C(19) 129.6(4) . . . yes Ru(2) O(8) Na(1) 119.2(2) . . 2_566 yes Ru(2) O(8) C(24) 110.5(4) . . . yes Na(1) O(8) C(24) 113.0(4) 2_566 . . yes Na(3) O(9) C(28) 137.3(9) . . . yes Na(1) O(10) C(25) 153(1) . . . yes C(25) N(1) C(26) 116(2) . . . yes C(25) N(1) C(27) 123(2) . . . yes C(26) N(1) C(27) 120(2) . . . yes C(28) N(2) C(29) 123(1) . . . yes C(28) N(2) C(30) 109(1) . . . yes C(29) N(2) C(30) 125(2) . . . yes O(1) C(1) C(2) 123.4(6) . . . yes O(1) C(1) C(6) 116.3(5) . . . yes C(2) C(1) C(6) 120.3(6) . . . yes C(1) C(2) C(3) 119.8(8) . . . yes C(2) C(3) C(4) 120.7(8) . . . yes C(3) C(4) C(5) 119.8(8) . . . yes C(4) C(5) C(6) 120.7(8) . . . yes O(2) C(6) C(1) 119.1(5) . . . yes O(2) C(6) C(5) 122.2(6) . . . yes C(1) C(6) C(5) 118.6(6) . . . yes O(3) C(7) C(8) 121.8(6) . . . yes O(3) C(7) C(12) 117.1(5) . . . yes C(8) C(7) C(12) 121.0(7) . . . yes C(7) C(8) C(9) 117.0(8) . . . yes C(8) C(9) C(10) 122.7(7) . . . yes C(9) C(10) C(11) 117.9(8) . . . yes C(10) C(11) C(12) 122.3(7) . . . yes O(4) C(12) C(7) 117.2(6) . . . yes O(4) C(12) C(11) 124.0(6) . . . yes C(7) C(12) C(11) 118.8(6) . . . yes O(5) C(13) C(14) 123.9(6) . . . yes O(5) C(13) C(18) 117.1(5) . . . yes C(14) C(13) C(18) 118.9(6) . . . yes C(13) C(14) C(15) 119.4(7) . . . yes C(14) C(15) C(16) 121.2(7) . . . yes C(15) C(16) C(17) 120.5(7) . . . yes C(16) C(17) C(18) 119.7(8) . . . yes O(6) C(18) C(13) 117.1(5) . . . yes O(6) C(18) C(17) 122.5(6) . . . yes C(13) C(18) C(17) 120.3(6) . . . yes O(7) C(19) C(20) 123.9(6) . . . yes O(7) C(19) C(24) 117.3(5) . . . yes C(20) C(19) C(24) 118.8(6) . . . yes C(19) C(20) C(21) 120.4(7) . . . yes C(20) C(21) C(22) 120.7(7) . . . yes C(21) C(22) C(23) 119.9(7) . . . yes C(22) C(23) C(24) 122.1(8) . . . yes O(8) C(24) C(19) 117.8(5) . . . yes O(8) C(24) C(23) 124.2(6) . . . yes C(19) C(24) C(23) 118.0(6) . . . yes O(10) C(25) N(1) 101(2) . . . yes O(9) C(28) N(2) 115(1) . . . 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) 2.2540(8) . 2_556 yes Ru(1) O(1) 2.008(4) . . yes Ru(1) O(2) 2.020(4) . . yes Ru(1) O(3) 1.980(4) . . yes Ru(1) O(4) 2.009(4) . . yes Ru(2) Ru(2) 2.246(1) . 2_566 yes Ru(2) O(5) 2.007(4) . . yes Ru(2) O(6) 1.998(4) . . yes Ru(2) O(7) 2.001(4) . . yes Ru(2) O(8) 2.013(4) . . yes Na(1) O(2) 2.365(5) . . yes Na(1) O(4) 2.593(5) . . yes Na(1) O(5) 2.326(5) . . yes Na(1) O(8) 2.347(5) . 2_566 yes Na(1) O(10) 2.229(8) . . yes Na(2) O(2) 2.287(5) . . yes Na(2) O(3) 2.301(4) . 2_556 yes Na(2) O(6) 2.285(5) . 2_566 yes Na(2) O(7) 2.322(5) . . yes Na(3) O(1) 2.318(4) . 2_556 yes Na(3) O(4) 2.327(5) . . yes Na(3) O(5) 2.584(5) . . yes Na(3) O(7) 2.390(5) . . yes Na(3) O(9) 2.25(1) . . yes O(1) C(1) 1.338(7) . . yes O(2) C(6) 1.366(7) . . yes O(3) C(7) 1.365(8) . . yes O(4) C(12) 1.344(7) . . yes O(5) C(13) 1.331(7) . . yes O(6) C(18) 1.361(8) . . yes O(7) C(19) 1.347(7) . . yes O(8) C(24) 1.349(7) . . yes O(9) C(28) 1.27(1) . . yes O(10) C(25) 1.50(3) . . yes N(1) C(25) 1.33(2) . . yes N(1) C(26) 1.35(2) . . yes N(1) C(27) 1.38(2) . . yes N(2) C(28) 1.40(2) . . yes N(2) C(29) 1.21(2) . . yes N(2) C(30) 1.37(2) . . yes C(1) C(2) 1.385(9) . . yes C(1) C(6) 1.401(8) . . yes C(2) C(3) 1.36(1) . . yes C(3) C(4) 1.41(1) . . yes C(4) C(5) 1.35(1) . . yes C(5) C(6) 1.408(10) . . yes C(7) C(8) 1.381(9) . . yes C(7) C(12) 1.392(9) . . yes C(8) C(9) 1.41(1) . . yes C(9) C(10) 1.36(1) . . yes C(10) C(11) 1.37(1) . . yes C(11) C(12) 1.364(9) . . yes C(13) C(14) 1.396(9) . . yes C(13) C(18) 1.416(9) . . yes C(14) C(15) 1.39(1) . . yes C(15) C(16) 1.36(1) . . yes C(16) C(17) 1.39(1) . . yes C(17) C(18) 1.375(9) . . yes C(19) C(20) 1.390(9) . . yes C(19) C(24) 1.408(8) . . yes C(20) C(21) 1.35(1) . . yes C(21) C(22) 1.38(1) . . yes C(22) C(23) 1.33(1) . . yes C(23) C(24) 1.383(9) . . 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 Na(1) O(4) 2.593(5) . . ? Na(3) O(5) 2.584(5) . . ? Ru(1) O(10) 3.16(2) . . ? Ru(1) Na(1) 3.217(2) . . ? Ru(1) C(25) 3.45(2) . . ? Ru(2) Na(3) 3.311(2) . . ? Na(1) O(4) 2.593(5) . . ? Na(1) C(13) 3.065(7) . . ? Na(1) C(24) 3.131(7) . 2_566 ? Na(1) C(14) 3.330(8) . . ? Na(1) C(6) 3.350(7) . . ? Na(1) C(23) 3.379(8) . 2_566 ? Na(1) Na(3) 3.582(4) . . ? Na(1) Na(2) 3.584(4) . . ? Na(2) C(7) 2.911(6) . 2_556 ? Na(2) C(19) 2.959(7) . . ? Na(2) C(6) 2.993(7) . . ? Na(2) C(18) 3.043(6) . 2_566 ? Na(2) C(8) 3.064(8) . 2_556 ? Na(2) C(20) 3.221(8) . . ? Na(2) C(5) 3.242(8) . . ? Na(2) C(17) 3.346(8) . 2_566 ? Na(2) Na(3) 3.554(4) . . ? Na(3) O(5) 2.584(5) . . ? Na(3) C(12) 3.110(7) . . ? Na(3) C(1) 3.149(6) . 2_556 ? Na(3) C(28) 3.30(1) . . ? Na(3) C(11) 3.349(8) . . ? Na(3) C(19) 3.411(7) . . ? Na(3) C(2) 3.465(9) . 2_556 ? Na(3) C(13) 3.565(6) . . ? O(1) C(25) 3.28(2) . . ? O(2) O(10) 3.17(1) . . ? O(3) C(25) 3.43(2) . . ? O(3) C(20) 3.487(9) . 2_556 ? O(4) O(5) 3.148(5) . . ? O(4) O(10) 3.16(1) . . ? O(5) O(9) 3.31(1) . . ? O(5) C(28) 3.57(1) . . ? O(6) C(5) 3.477(9) . 2_566 ? O(7) O(9) 3.54(1) . . ? C(13) C(28) 3.41(1) . . ? C(17) C(29) 3.56(2) . . ? C(18) C(28) 3.49(1) . . ?