Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2003 data_global _publ_contact_author_email EDWIN.CONSTABLE@UNIBAS.CH _publ_contact_author_name 'Prof Edwin Constable' _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name E.Constable L.Ademi C.Housecroft S.Schaffner data_ademi1 _database_code_depnum_ccdc_archive 'CCDC 220745' _audit_creation_date 03-19-08 _audit_creation_method CRYSTALS_ver_12-03-99 # 7290846 ademi1_173k # Check this file using the IUCr facility at: # http://www/iucr.ac.uk/iucr-top/journals/acta/c/services/checkcif.html #**************************************************************************** #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 30.143(2) _cell_angle_alpha 90 _cell_length_b 30.143(2) _cell_angle_beta 90 _cell_length_c 30.143(2) _cell_angle_gamma 90 _cell_volume 27387.4 _symmetry_cell_setting 'Cubic ' _symmetry_space_group_name_H-M 'I 41 3 2 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,y+1/2,z+1/2 y,z,x y+1/2,z+1/2,x+1/2 z,x,y z+1/2,x+1/2,y+1/2 -y+1/4,x+3/4,z+1/4 -y+3/4,x+9/4,z+3/4 -z+1/4,y+3/4,x+1/4 -z+3/4,y+9/4,x+3/4 -x+1/4,z+3/4,y+1/4 -x+3/4,z+9/4,y+3/4 -x+1/2,-y,z+1/2 -x+1,-y+1/2,z+1 -z,x+1/2,-y+1/2 -z+1/2,x+1,-y+1 -x,y+1/2,-z+1/2 -x+1/2,y+1,-z+1 -y+1/2,-z,x+1/2 -y+1,-z+1/2,x+1 -z+1/2,-x,y+1/2 -z+1,-x+1/2,y+1 y+1/4,-x+1/4,z+3/4 y+3/4,-x+3/4,z+9/4 z+1/4,-y+1/4,x+3/4 z+3/4,-y+3/4,x+9/4 x+1/4,-z+1/4,y+3/4 x+3/4,-z+3/4,y+9/4 -y,z+1/2,-x+1/2 -y+1/2,z+1,-x+1 -z+3/4,-y+3/4,-x+3/4 -z+9/4,-y+9/4,-x+9/4 -x+3/4,-z+3/4,-y+3/4 -x+9/4,-z+9/4,-y+9/4 -y+3/4,-x+3/4,-z+3/4 -y+9/4,-x+9/4,-z+9/4 y+1/2,-z+1/2,-x y+1,-z+1,-x+1/2 y+3/4,x+1/4,-z+1/4 y+9/4,x+3/4,-z+3/4 z+3/4,y+1/4,-x+1/4 z+9/4,y+3/4,-x+3/4 x+3/4,z+1/4,-y+1/4 x+9/4,z+3/4,-y+3/4 x+1/2,-y+1/2,-z x+1,-y+1,-z+1/2 z+1/2,-x+1/2,-y z+1,-x+1,-y+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Ru ' -1.4200 0.8360 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928 5.3787 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C20 H16 Cl0.17 F5 N5 P0.83 Ru0.50 ' _chemical_formula_moiety ' [Ru(C10H8N2)2(C16H10N4)] 5/3PF6 1/3Cl 2(C2H3N) ' _chemical_compound_source ; ? ; _chemical_formula_weight 503.63 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _cell_formula_units_Z 24 _exptl_crystal_description ' block ' _exptl_crystal_colour ' purple ' _exptl_crystal_size_min 0.30 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_max 0.36 _exptl_crystal_density_diffrn 1.466 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 12136.328 _exptl_absorpt_coefficient_mu 0.503 # Sheldrick geometric definitions 0.85 0.86 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_cell_refinement ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.86 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 173 _diffrn_reflns_number 109941 _reflns_number_total 5543 _diffrn_reflns_av_R_equivalents 0.08 # Number of reflections with Friedels Law is 109903 # Number of reflections without Friedels Law is 5543 # Theoretical number of reflections is about 2766 _diffrn_measured_fraction_theta_max 1.000 _reflns_number_gt 3597 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 28.04 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _reflns_limit_h_min -21 _reflns_limit_h_max 22 _reflns_limit_k_min 0 _reflns_limit_k_max 28 _reflns_limit_l_min 3 _reflns_limit_l_max 39 _refine_diff_density_min -1.17 _refine_diff_density_max 1.36 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 3597 _refine_ls_number_parameters 349 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.0602 _refine_ls_goodness_of_fit_ref 1.0397 _refine_ls_shift/su_max 0.013827 _refine_ls_abs_structure_Flack -0.04(6) _refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs' _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 6.29 0.766 5.48 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type RU1 RU 0.223943(16) 0.0000 0.7500 0.0377 1.0000 Uani N1 N 0.27450(13) 0.00503(16) 0.70467(11) 0.0412 1.0000 Uani N2 N 0.22752(14) 0.06745(16) 0.74220(13) 0.0444 1.0000 Uani N3 N 0.17043(14) 0.00455(19) 0.70816(15) 0.0491 1.0000 Uani N4 N 0.1428(3) 0.0304(3) 0.6395(2) 0.0969 1.0000 Uani N5 N 0.0655(15) 0.1916(11) 0.6981(13) 0.2377 0.5000 Uani N6 N -0.0752(17) -0.2055(18) 0.8456(7) 0.1431 0.2500 Uani N7 N -0.0840(8) -0.1660(8) 0.8750 0.1523 0.5000 Uani C1 C 0.29837(18) -0.0275(2) 0.68840(17) 0.0495 1.0000 Uani C2 C 0.3333(2) -0.0224(2) 0.65982(19) 0.0518 1.0000 Uani C3 C 0.3438(2) 0.0203(3) 0.64681(19) 0.0539 1.0000 Uani C4 C 0.31984(19) 0.0549(2) 0.66313(18) 0.0526 1.0000 Uani C5 C 0.28530(16) 0.04724(19) 0.69293(15) 0.0428 1.0000 Uani C6 C 0.25848(16) 0.08238(19) 0.71348(16) 0.0419 1.0000 Uani C7 C 0.2631(2) 0.1274(2) 0.70434(19) 0.0566 1.0000 Uani C8 C 0.2354(2) 0.1572(2) 0.7248(2) 0.0598 1.0000 Uani C9 C 0.2034(2) 0.1423(2) 0.7537(2) 0.0615 1.0000 Uani C10 C 0.2006(2) 0.0969(2) 0.7621(2) 0.0547 1.0000 Uani C11 C 0.1728(3) 0.0156(3) 0.6640(2) 0.0649 1.0000 Uani C12 C 0.1029(3) 0.0399(3) 0.6602(3) 0.1132 1.0000 Uani C13 C 0.0716(4) 0.0628(5) 0.6352(4) 0.1694 1.0000 Uani C14 C 0.0319(4) 0.0730(6) 0.6560(4) 0.2023 1.0000 Uani C15 C 0.0258(4) 0.0673(6) 0.7012(4) 0.1872 1.0000 Uani C16 C 0.0567(3) 0.0445(5) 0.7263(4) 0.1458 1.0000 Uani C17 C 0.0956(2) 0.0297(3) 0.7050(3) 0.1025 1.0000 Uani C18 C 0.13074(17) 0.0080(2) 0.7270(2) 0.0649 1.0000 Uani C19 C 0.1363(16) 0.2252(12) 0.7302(14) 0.2288 0.5000 Uani C20 C 0.0935(15) 0.2088(12) 0.7137(14) 0.2316 0.5000 Uani C21 C -0.0584(8) -0.1916(8) 0.8750 0.1332 1.0000 Uani C22 C -0.0293(18) -0.1675(19) 0.910(1) 0.1282 0.2500 Uani C23 C -0.0276(14) -0.2286(15) 0.8618(13) 0.1434 0.2500 Uani P1 P 0.09130(5) -0.1250 0.65870(5) 0.0643 1.0000 Uani P2 P 0.32256(4) 0.17744(4) 0.82256(4) 0.0348 1.0000 Uani F1 F 0.35262(13) 0.14738(13) 0.85262(13) 0.1173 1.0000 Uani F2 F 0.29257(12) 0.20743(12) 0.79257(12) 0.0916 1.0000 Uani F3 F 0.3743(2) 0.1808(5) 0.8217(5) 0.0660 0.3333 Uani F4 F 0.2713(2) 0.1681(5) 0.8289(5) 0.0681 0.3333 Uani F5 F 0.3186(6) 0.2128(6) 0.8607(5) 0.0852 0.3333 Uani F6 F 0.3174(6) 0.1346(4) 0.7933(7) 0.0835 0.3333 Uani F21 F 0.14316(13) -0.13762(16) 0.65672(13) 0.0713 1.0000 Uani F22 F 0.0908(2) -0.1384(4) 0.70932(17) 0.1397 1.0000 Uani F23 F 0.1058(2) -0.0755(2) 0.6706(2) 0.1205 1.0000 Uani CL1 CL 0.2032(4) 0.2968(4) 0.7032(4) 0.2913 0.5000 Uani H11 H 0.29075(18) -0.0572(2) 0.69716(17) 0.0595 1.0000 Uiso H21 H 0.3499(2) -0.0474(2) 0.64925(19) 0.0620 1.0000 Uiso H31 H 0.3678(2) 0.0254(3) 0.62648(19) 0.0646 1.0000 Uiso H41 H 0.32672(19) 0.0846(2) 0.65408(18) 0.0631 1.0000 Uiso H71 H 0.2855(2) 0.1375(2) 0.68403(19) 0.0681 1.0000 Uiso H81 H 0.2382(2) 0.1883(2) 0.7188(2) 0.0717 1.0000 Uiso H91 H 0.1835(2) 0.1627(2) 0.7678(2) 0.0741 1.0000 Uiso H101 H 0.1787(2) 0.0864(2) 0.7828(2) 0.0658 1.0000 Uiso H111 H 0.2011(3) 0.0113(3) 0.6501(2) 0.0779 1.0000 Uiso H131 H 0.0771(4) 0.0711(5) 0.6050(4) 0.2038 1.0000 Uiso H141 H 0.0078(4) 0.0844(6) 0.6385(4) 0.2427 1.0000 Uiso H151 H -0.0002(4) 0.0794(6) 0.7153(4) 0.2241 1.0000 Uiso H161 H 0.0518(3) 0.0388(5) 0.7572(4) 0.1748 1.0000 Uiso H191 H 0.1315(16) 0.2509(12) 0.7483(14) 0.2739 0.5000 Uiso H192 H 0.1505(16) 0.2025(12) 0.7474(14) 0.2739 0.5000 Uiso H193 H 0.1549(16) 0.2330(12) 0.7055(14) 0.2739 0.5000 Uiso H221 H -0.0392(18) -0.1756(19) 0.939(1) 0.1536 0.2500 Uiso H222 H 0.0011(18) -0.1760(19) 0.906(1) 0.1536 0.2500 Uiso H223 H -0.0321(18) -0.1360(19) 0.906(1) 0.1536 0.2500 Uiso H231 H -0.0081(14) -0.2354(15) 0.8861(13) 0.1717 0.2500 Uiso H232 H -0.0449(14) -0.2543(15) 0.8545(13) 0.1717 0.2500 Uiso H233 H -0.0104(14) -0.2198(15) 0.8365(13) 0.1717 0.2500 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ru1 0.0301(2) 0.0585(3) 0.0246(2) -0.0096(2) 0.0000 0.0000 N1 0.0358(18) 0.062(3) 0.0262(14) -0.0060(17) -0.0029(14) 0.0022(19) N2 0.0351(19) 0.066(3) 0.032(2) -0.0134(17) -0.0099(16) 0.0060(19) N3 0.038(2) 0.071(3) 0.038(2) -0.016(2) -0.0079(17) -0.005(2) N4 0.127(6) 0.103(5) 0.061(4) -0.030(4) -0.058(4) 0.038(5) N5 0.42(3) 0.118(18) 0.18(2) 0.005(16) 0.08(3) -0.03(2) N6 0.170(13) 0.173(14) 0.09(1) -0.020(9) -0.022(9) -0.096(14) N7 0.173(12) 0.173(12) 0.11(1) -0.023(6) -0.023(6) -0.094(13) C1 0.040(2) 0.071(4) 0.037(2) -0.003(2) 0.003(2) 0.005(3) C2 0.050(3) 0.066(4) 0.039(3) -0.014(3) 0.007(2) 0.003(3) C3 0.043(3) 0.082(4) 0.037(3) 0.001(3) 0.013(2) -0.006(3) C4 0.043(3) 0.074(4) 0.040(3) 0.004(3) 0.004(2) -0.008(3) C5 0.036(2) 0.064(3) 0.029(2) -0.004(2) -0.0054(17) -0.001(2) C6 0.035(2) 0.061(3) 0.030(2) -0.010(2) -0.0085(17) 0.005(2) C7 0.056(3) 0.068(4) 0.046(3) -0.009(3) -0.013(2) -0.007(3) C8 0.061(4) 0.060(3) 0.059(4) -0.008(3) -0.016(3) 0.004(3) C9 0.057(3) 0.071(4) 0.057(3) -0.019(3) -0.010(3) 0.018(3) C10 0.045(3) 0.071(4) 0.048(3) -0.015(3) -0.009(2) 0.002(3) C11 0.071(4) 0.084(5) 0.040(3) -0.020(3) -0.014(3) 0.005(3) C12 0.110(7) 0.127(7) 0.103(5) -0.070(5) -0.074(5) 0.054(6) C13 0.18(1) 0.198(11) 0.127(8) -0.099(8) -0.110(7) 0.126(9) C14 0.17(1) 0.261(14) 0.173(9) -0.13(1) -0.126(8) 0.14(1) C15 0.109(7) 0.264(14) 0.19(1) -0.15(1) -0.075(7) 0.121(9) C16 0.067(5) 0.235(12) 0.135(8) -0.110(8) -0.053(5) 0.071(6) C17 0.064(4) 0.142(7) 0.102(5) -0.083(5) -0.048(4) 0.044(4) C18 0.033(2) 0.093(5) 0.068(3) -0.048(4) -0.011(2) 0.005(3) C19 0.42(3) 0.103(18) 0.17(2) 0.003(16) 0.09(3) -0.02(2) C20 0.42(3) 0.109(18) 0.17(2) 0.006(16) 0.09(3) -0.03(2) C21 0.16(1) 0.16(1) 0.085(7) -0.024(4) -0.024(4) -0.106(12) C22 0.152(13) 0.152(13) 0.08(1) -0.020(9) -0.023(9) -0.117(14) C23 0.169(14) 0.166(14) 0.095(11) -0.029(9) -0.022(9) -0.096(13) P1 0.0461(6) 0.101(2) 0.0461(6) -0.0135(9) 0.0037(9) -0.0135(9) P2 0.0348(4) 0.0348(4) 0.0348(4) 0.0005(5) -0.0005(5) 0.0005(5) F1 0.117(3) 0.117(3) 0.117(3) 0.027(3) -0.027(3) 0.027(3) F2 0.092(2) 0.092(2) 0.092(2) 0.015(2) -0.015(2) 0.015(2) F3 0.033(4) 0.074(6) 0.090(7) -0.030(6) 0.009(5) -0.002(5) F4 0.019(3) 0.075(6) 0.109(7) -0.037(6) 0.004(4) -0.012(4) F5 0.085(7) 0.089(7) 0.082(7) -0.040(6) -0.028(6) 0.027(6) F6 0.077(6) 0.059(6) 0.115(8) -0.031(6) -0.028(7) 0.011(5) F21 0.061(2) 0.099(3) 0.0546(19) -0.0090(19) -0.0055(18) 0.000(2) F22 0.109(4) 0.26(1) 0.051(2) 0.016(4) 0.010(3) -0.016(5) F23 0.121(4) 0.117(5) 0.124(5) -0.070(4) -0.015(4) 0.000(4) Cl1 0.291(17) 0.291(17) 0.291(17) 0.085(12) -0.085(12) 0.085(12) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ru1 . N1 . 2.052(4) yes Ru1 . N1 46_446 2.052(4) yes Ru1 . N2 . 2.049(5) yes Ru1 . N2 46_446 2.049(5) yes Ru1 . N3 . 2.052(4) yes Ru1 . N3 46_446 2.052(4) yes N1 . C1 . 1.312(7) yes N1 . C5 . 1.360(8) yes N2 . C6 . 1.350(7) yes N2 . C10 . 1.345(8) yes N3 . C11 . 1.375(8) yes N3 . C18 . 1.328(7) yes N4 . C11 . 1.25(1) yes N4 . C12 . 1.385(14) yes N5 . C20 . 1.10(1) yes N6 . N7 . 1.51(5) yes N6 . C21 . 1.10(1) yes N6 . C22 35_446 0.53(4) yes N6 . C23 . 1.67(7) yes N6 . H221 35_446 1.06(3) no N6 . H223 35_446 1.23(6) no N7 . C21 . 1.09(1) yes C1 . C2 . 1.370(8) yes C1 . H11 . 0.960 no C2 . C3 . 1.38(1) yes C2 . H21 . 0.960 no C3 . C4 . 1.36(1) yes C3 . H31 . 0.960 no C4 . C5 . 1.394(7) yes C4 . H41 . 0.960 no C5 . C6 . 1.470(7) yes C6 . C7 . 1.391(9) yes C7 . C8 . 1.374(9) yes C7 . H71 . 0.960 no C8 . C9 . 1.375(11) yes C8 . H81 . 0.960 no C9 . C10 . 1.39(1) yes C9 . H91 . 0.960 no C10 . H101 . 0.960 no C11 . H111 . 0.960 no C12 . C13 . 1.390(8) yes C12 . C17 . 1.402(8) yes C13 . C14 . 1.385(9) yes C13 . H131 . 0.960 no C14 . C15 . 1.386(9) yes C14 . H141 . 0.960 no C15 . C16 . 1.383(9) yes C15 . H151 . 0.960 no C16 . C17 . 1.409(8) yes C16 . H161 . 0.960 no C17 . C18 . 1.410(7) yes C18 . C18 46_446 1.471(15) yes C19 . C20 . 1.468(19) yes C19 . H191 . 0.960 no C19 . H192 . 0.960 no C19 . H193 . 0.960 no C21 . C22 . 1.552(16) yes C21 . C22 35_446 1.552(16) yes C21 . C23 . 1.503(19) yes C21 . C23 35_446 1.503(19) yes C22 . H221 . 0.960 no C22 . H222 . 0.960 no C22 . H223 . 0.960 no C23 . C23 35_446 0.84(6) yes C23 . H231 . 0.960 no C23 . H231 35_446 0.56(1) no C23 . H232 . 0.960 no C23 . H233 . 0.960 no P1 . F21 . 1.610(4) yes P1 . F21 31_545 1.610(4) yes P1 . F22 . 1.579(6) yes P1 . F22 31_545 1.579(6) yes P1 . F23 . 1.596(6) yes P1 . F23 31_545 1.596(6) yes P2 . F1 . 1.569(7) yes P2 . F2 . 1.566(6) yes P2 . F3 . 1.563(7) yes P2 . F3 19_565 1.562(7) yes P2 . F3 47_456 1.562(7) yes P2 . F4 . 1.583(7) yes P2 . F4 19_565 1.583(7) yes P2 . F4 47_456 1.583(7) yes P2 . F5 . 1.570(8) yes P2 . F5 19_565 1.570(8) yes P2 . F5 47_456 1.571(8) yes P2 . F6 . 1.571(8) yes P2 . F6 19_565 1.571(8) yes P2 . F6 47_456 1.571(8) yes F1 . F3 . 1.521(16) yes F1 . F3 19_565 1.521(16) yes F1 . F3 47_456 1.521(16) yes F3 . F5 47_456 1.12(2) yes F3 . F6 19_565 0.834(19) yes F4 . F5 19_565 1.04(2) yes F4 . F6 47_456 1.36(2) yes F5 . F6 47_456 1.19(3) yes H231 . H231 35_446 0.72(6) no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Ru1 . N1 46_446 84.1(2) yes N1 . Ru1 . N2 . 79.12(18) yes N1 46_446 Ru1 . N2 . 96.35(18) yes N1 . Ru1 . N2 46_446 96.35(18) yes N1 46_446 Ru1 . N2 46_446 79.12(18) yes N2 . Ru1 . N2 46_446 174.0(2) yes N1 . Ru1 . N3 . 99.76(16) yes N1 46_446 Ru1 . N3 . 176.13(17) yes N2 . Ru1 . N3 . 84.53(19) yes N2 46_446 Ru1 . N3 . 100.26(19) yes N1 . Ru1 . N3 46_446 176.13(17) yes N1 46_446 Ru1 . N3 46_446 99.76(16) yes N2 . Ru1 . N3 46_446 100.26(19) yes N2 46_446 Ru1 . N3 46_446 84.53(19) yes N3 . Ru1 . N3 46_446 76.4(3) yes Ru1 . N1 . C1 . 126.9(4) yes Ru1 . N1 . C5 . 114.8(3) yes C1 . N1 . C5 . 118.1(5) yes Ru1 . N2 . C6 . 116.1(4) yes Ru1 . N2 . C10 . 124.9(4) yes C6 . N2 . C10 . 118.9(5) yes Ru1 . N3 . C11 . 124.8(4) yes Ru1 . N3 . C18 . 116.8(4) yes C11 . N3 . C18 . 116.2(5) yes C11 . N4 . C12 . 115.9(8) yes N7 . N6 . C21 . 46.3(19) yes N7 . N6 . C22 35_446 142.2(100) yes C21 . N6 . C22 35_446 139.9(83) yes N7 . N6 . C23 . 107.9(13) yes C21 . N6 . C23 . 61.7(27) yes C22 35_446 N6 . C23 . 94.9(124) yes N7 . N6 . H221 35_446 134.8(64) no C21 . N6 . H221 35_446 147.2(40) no C22 35_446 N6 . H221 35_446 64.4(31) no C23 . N6 . H221 35_446 102.0(68) no N7 . N6 . H223 35_446 95.7(52) no C21 . N6 . H223 35_446 126.0(39) no C22 35_446 N6 . H223 35_446 48.5(69) no C23 . N6 . H223 35_446 134.7(54) no H221 35_446 N6 . H223 35_446 86.2(25) no N6 . N7 . N6 35_446 94.1(39) yes N6 . N7 . C21 . 47.0(20) yes N6 35_446 N7 . C21 . 47.0(20) yes N1 . C1 . C2 . 124.8(6) yes N1 . C1 . H11 . 117.6(3) no C2 . C1 . H11 . 117.6(4) no C1 . C2 . C3 . 117.5(6) yes C1 . C2 . H21 . 121.3(4) no C3 . C2 . H21 . 121.3(3) no C2 . C3 . C4 . 119.3(5) yes C2 . C3 . H31 . 120.4(3) no C4 . C3 . H31 . 120.3(4) no C3 . C4 . C5 . 120.1(6) yes C3 . C4 . H41 . 119.9(4) no C5 . C4 . H41 . 119.9(4) no N1 . C5 . C4 . 120.1(5) yes N1 . C5 . C6 . 115.6(4) yes C4 . C5 . C6 . 124.3(5) yes N2 . C6 . C5 . 114.2(5) yes N2 . C6 . C7 . 121.5(5) yes C5 . C6 . C7 . 124.3(5) yes C6 . C7 . C8 . 119.2(6) yes C6 . C7 . H71 . 120.4(3) no C8 . C7 . H71 . 120.4(4) no C7 . C8 . C9 . 119.8(6) yes C7 . C8 . H81 . 120.0(4) no C9 . C8 . H81 . 120.1(4) no C8 . C9 . C10 . 118.6(6) yes C8 . C9 . H91 . 120.7(4) no C10 . C9 . H91 . 120.7(4) no N2 . C10 . C9 . 121.9(6) yes N2 . C10 . H101 . 119.0(4) no C9 . C10 . H101 . 119.0(4) no N3 . C11 . N4 . 128.4(8) yes N3 . C11 . H111 . 115.8(4) no N4 . C11 . H111 . 115.8(6) no N4 . C12 . C13 . 116.7(10) yes N4 . C12 . C17 . 121.6(6) yes C13 . C12 . C17 . 121.6(10) yes C12 . C13 . C14 . 116.9(12) yes C12 . C13 . H131 . 121.6(8) no C14 . C13 . H131 . 121.5(7) no C13 . C14 . C15 . 122.1(11) yes C13 . C14 . H141 . 119.0(6) no C15 . C14 . H141 . 118.9(6) no C14 . C15 . C16 . 120.6(10) yes C14 . C15 . H151 . 119.7(6) no C16 . C15 . H151 . 119.7(6) no C15 . C16 . C17 . 118.0(10) yes C15 . C16 . H161 . 121.1(7) no C17 . C16 . H161 . 121.0(6) no C12 . C17 . C16 . 120.0(8) yes C12 . C17 . C18 . 115.8(6) yes C16 . C17 . C18 . 123.9(8) yes N3 . C18 . C17 . 120.9(7) yes N3 . C18 . C18 46_446 112.2(4) yes C17 . C18 . C18 46_446 126.6(5) yes C20 . C19 . H191 . 109.4(15) no C20 . C19 . H192 . 109.5(22) no H191 . C19 . H192 . 109.477 no C20 . C19 . H193 . 109.6(23) no H191 . C19 . H193 . 109.474 no H192 . C19 . H193 . 109.476 no N5 . C20 . C19 . 168.7(18) yes N6 . C21 . N6 35_446 173.3(77) yes N6 . C21 . N7 . 86.6(38) yes N6 35_446 C21 . N7 . 86.6(38) yes N6 . C21 . C22 . 169.4(17) yes N6 35_446 C21 . C22 . 12.8(32) yes N7 . C21 . C22 . 93.9(29) yes N6 . C21 . C22 35_446 12.8(32) yes N6 35_446 C21 . C22 35_446 169.4(17) yes N7 . C21 . C22 35_446 93.9(29) yes C22 . C21 . C22 35_446 172.2(58) yes N6 . C21 . C23 . 78.0(38) yes N6 35_446 C21 . C23 . 108.7(41) yes N7 . C21 . C23 . 163.8(13) yes C22 . C21 . C23 . 100.3(32) yes C22 35_446 C21 . C23 . 72.0(31) yes N6 . C21 . C23 35_446 108.7(41) yes N6 35_446 C21 . C23 35_446 78.0(38) yes N7 . C21 . C23 35_446 163.8(13) yes C22 . C21 . C23 35_446 72.0(31) yes C22 35_446 C21 . C23 35_446 100.3(32) yes C23 . C21 . C23 35_446 32.4(25) yes N6 35_446 C22 . C21 . 27.3(52) yes N6 35_446 C22 . H221 . 85.4(38) no C21 . C22 . H221 . 109.3(14) no N6 35_446 C22 . H222 . 132.5(109) no C21 . C22 . H222 . 109.7(27) no H221 . C22 . H222 . 109.474 no N6 35_446 C22 . H223 . 106.9(111) no C21 . C22 . H223 . 109.3(25) no H221 . C22 . H223 . 109.477 no H222 . C22 . H223 . 109.476 no N6 . C23 . C21 . 40.3(13) yes N6 . C23 . C23 35_446 112.1(27) yes C21 . C23 . C23 35_446 73.8(13) yes N6 . C23 . H231 . 147.0(17) no C21 . C23 . H231 . 109.5(13) no C23 35_446 C23 . H231 . 35.7(4) no N6 . C23 . H231 35_446 158.1(90) no C21 . C23 . H231 35_446 157.6(83) no C23 35_446 C23 . H231 35_446 83.9(66) no H231 . C23 . H231 35_446 48.4(63) no N6 . C23 . H232 . 78.7(20) no C21 . C23 . H232 . 109.0(18) no C23 35_446 C23 . H232 . 121.2(75) no H231 . C23 . H232 . 109.478 no H231 35_446 C23 . H232 . 80.2(91) no N6 . C23 . H233 . 96.8(22) no C21 . C23 . H233 . 109.9(21) no C23 35_446 C23 . H233 . 124.9(75) no H231 . C23 . H233 . 109.474 no H231 35_446 C23 . H233 . 84.8(110) no H232 . C23 . H233 . 109.476 no F21 . P1 . F21 31_545 89.1(3) yes F21 . P1 . F22 . 89.1(3) yes F21 31_545 P1 . F22 . 178.0(4) yes F21 . P1 . F22 31_545 178.0(4) yes F21 31_545 P1 . F22 31_545 89.1(3) yes F22 . P1 . F22 31_545 92.8(6) yes F21 . P1 . F23 . 87.9(3) yes F21 31_545 P1 . F23 . 89.2(4) yes F22 . P1 . F23 . 91.5(5) yes F22 31_545 P1 . F23 . 91.3(5) yes F21 . P1 . F23 31_545 89.2(4) yes F21 31_545 P1 . F23 31_545 87.9(3) yes F22 . P1 . F23 31_545 91.3(5) yes F22 31_545 P1 . F23 31_545 91.5(5) yes F23 . P1 . F23 31_545 176.0(6) yes F1 . P2 . F2 . 179.993 yes F1 . P2 . F3 . 58.1(7) yes F2 . P2 . F3 . 121.9(7) yes F1 . P2 . F3 19_565 58.1(7) yes F2 . P2 . F3 19_565 121.9(7) yes F3 . P2 . F3 19_565 94.7(9) yes F1 . P2 . F3 47_456 58.1(7) yes F2 . P2 . F3 47_456 121.9(7) yes F3 . P2 . F3 47_456 94.7(9) yes F3 19_565 P2 . F3 47_456 94.7(9) yes F1 . P2 . F4 . 113.0(6) yes F2 . P2 . F4 . 67.0(6) yes F3 . P2 . F4 . 171.2(9) yes F3 19_565 P2 . F4 . 79.6(7) yes F3 47_456 P2 . F4 . 79.2(7) yes F1 . P2 . F4 19_565 113.0(6) yes F2 . P2 . F4 19_565 67.0(6) yes F3 . P2 . F4 19_565 79.2(7) yes F3 19_565 P2 . F4 19_565 171.2(9) yes F3 47_456 P2 . F4 19_565 79.6(7) yes F1 . P2 . F4 47_456 113.0(6) yes F2 . P2 . F4 47_456 67.0(6) yes F3 . P2 . F4 47_456 79.6(7) yes F3 19_565 P2 . F4 47_456 79.2(7) yes F3 47_456 P2 . F4 47_456 171.2(9) yes F1 . P2 . F5 . 90.8(6) yes F2 . P2 . F5 . 89.2(6) yes F3 . P2 . F5 . 92.6(8) yes F3 19_565 P2 . F5 . 41.7(9) yes F3 47_456 P2 . F5 . 136.3(10) yes F1 . P2 . F5 19_565 90.8(6) yes F2 . P2 . F5 19_565 89.2(6) yes F3 . P2 . F5 19_565 136.3(10) yes F3 19_565 P2 . F5 19_565 92.6(8) yes F3 47_456 P2 . F5 19_565 41.7(9) yes F1 . P2 . F5 47_456 90.8(6) yes F2 . P2 . F5 47_456 89.2(6) yes F3 . P2 . F5 47_456 41.7(9) yes F3 19_565 P2 . F5 47_456 136.3(10) yes F3 47_456 P2 . F5 47_456 92.6(8) yes F1 . P2 . F6 . 84.7(6) yes F2 . P2 . F6 . 95.3(6) yes F3 . P2 . F6 . 98.2(8) yes F3 19_565 P2 . F6 . 124.6(11) yes F3 47_456 P2 . F6 . 30.9(7) yes F1 . P2 . F6 19_565 84.7(6) yes F2 . P2 . F6 19_565 95.3(6) yes F3 . P2 . F6 19_565 30.9(7) yes F3 19_565 P2 . F6 19_565 98.2(8) yes F3 47_456 P2 . F6 19_565 124.6(11) yes F1 . P2 . F6 47_456 84.7(6) yes F2 . P2 . F6 47_456 95.3(6) yes F3 . P2 . F6 47_456 124.6(11) yes F3 19_565 P2 . F6 47_456 30.9(7) yes F3 47_456 P2 . F6 47_456 98.2(8) yes F4 . P2 . F4 19_565 105.7(7) yes F4 . P2 . F4 47_456 105.7(7) yes F4 19_565 P2 . F4 47_456 105.7(7) yes F4 . P2 . F5 . 87.6(7) yes F4 19_565 P2 . F5 . 144.0(10) yes F4 47_456 P2 . F5 . 38.4(8) yes F4 . P2 . F5 19_565 38.4(8) yes F4 19_565 P2 . F5 19_565 87.6(7) yes F4 47_456 P2 . F5 19_565 144.0(10) yes F5 . P2 . F5 19_565 119.98(3) yes F4 . P2 . F5 47_456 144.0(10) yes F4 19_565 P2 . F5 47_456 38.4(8) yes F4 47_456 P2 . F5 47_456 87.6(7) yes F5 . P2 . F5 47_456 119.98(3) yes F5 19_565 P2 . F5 47_456 119.98(3) yes F4 . P2 . F6 . 79.9(8) yes F4 19_565 P2 . F6 . 51.0(10) yes F4 47_456 P2 . F6 . 156.1(9) yes F5 . P2 . F6 . 163.7(11) yes F5 19_565 P2 . F6 . 44.7(10) yes F4 . P2 . F6 19_565 156.1(9) yes F4 19_565 P2 . F6 19_565 79.9(8) yes F4 47_456 P2 . F6 19_565 51.0(10) yes F5 . P2 . F6 19_565 75.8(10) yes F5 19_565 P2 . F6 19_565 163.7(11) yes F4 . P2 . F6 47_456 51.0(10) yes F4 19_565 P2 . F6 47_456 156.1(9) yes F4 47_456 P2 . F6 47_456 79.9(8) yes F5 . P2 . F6 47_456 44.7(10) yes F5 19_565 P2 . F6 47_456 75.8(10) yes F5 47_456 P2 . F6 . 75.8(10) yes F5 47_456 P2 . F6 19_565 44.7(10) yes F6 . P2 . F6 19_565 119.1(2) yes F5 47_456 P2 . F6 47_456 163.7(11) yes F6 . P2 . F6 47_456 119.1(2) yes F6 19_565 P2 . F6 47_456 119.1(2) yes P2 . F1 . F3 . 60.7(5) yes P2 . F1 . F3 19_565 60.7(5) yes F3 . F1 . F3 19_565 98.1(6) yes P2 . F1 . F3 47_456 60.7(5) yes F3 . F1 . F3 47_456 98.1(6) yes F3 19_565 F1 . F3 47_456 98.1(6) yes P2 . F3 . F1 . 61.2(5) yes P2 . F3 . F5 47_456 69.5(7) yes F1 . F3 . F5 47_456 115.0(11) yes P2 . F3 . F6 19_565 75.1(8) yes F1 . F3 . F6 19_565 125.2(15) yes F5 47_456 F3 . F6 19_565 74.0(20) yes P2 . F4 . F5 19_565 70.2(7) yes P2 . F4 . F6 47_456 64.1(6) yes F5 19_565 F4 . F6 47_456 106.6(13) yes P2 . F5 . F3 19_565 68.8(7) yes P2 . F5 . F4 47_456 71.4(7) yes F3 19_565 F5 . F4 47_456 137.1(12) yes P2 . F5 . F6 47_456 67.7(7) yes F3 19_565 F5 . F6 47_456 42.2(13) yes F4 47_456 F5 . F6 47_456 130.0(14) yes P2 . F6 . F3 47_456 74.0(8) yes P2 . F6 . F4 19_565 64.9(6) yes F3 47_456 F6 . F4 19_565 131.9(15) yes P2 . F6 . F5 19_565 67.6(7) yes F3 47_456 F6 . F5 19_565 63.8(20) yes F4 19_565 F6 . F5 19_565 117.4(13) yes N6 35_446 H221 . C22 . 30.2(24) no N6 35_446 H223 . C22 . 24.6(44) no C23 . H231 . C23 35_446 60.3(65) no C23 . H231 . H231 35_446 35.8(5) no C23 35_446 H231 . H231 35_446 95.9(62) no