# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 'Wed Jun 23 19:37:43 2004' _audit_creation_method 'by teXsan' _audit_update_record ? _publ_contact_author_name 'Prof. Tsutomu Katsuki' _publ_contact_author_address ; Department of Chemistry, Faculty of Science, Graduate School Kyushu University 33 Hakozaki Higashi-ku Fukuoka 812-8581 JAPAN ; _publ_contact_author_email KATSUSCC@MBOX.NC.KYUSHU-U.AC.JP _publ_section_title ; Design of Robust Ru(salen) complex: Aziridination with Improved Turnover Number Using N-Arylsulfonyl Azides as Precursors ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; loop_ _publ_author_name 'Kazufumi Omura' 'Tatsuya Uchida' 'Ryo Irie' 'Tsutomu Katsuki' #------------------------------------------------------------------------------ data_031002 _database_code_depnum_ccdc_archive 'CCDC 236739' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C71 H59 N7 O3 Ru ' _chemical_formula_moiety 'C71 H59 N7 O3 Ru ' _chemical_formula_weight 1159.36 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 13.5262(3) _cell_length_b 19.7791(5) _cell_length_c 21.9184(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5863.9(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 79588 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.323 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.692 _exptl_absorpt_correction_T_max 0.984 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 52980 _diffrn_reflns_av_R_equivalents 0.108 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13439 _reflns_number_gt 10325 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1598 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 10325 _refine_ls_number_parameters 740 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0005 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.02(3) _refine_diff_density_max 1.20 _refine_diff_density_min -0.77 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 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ru Ru -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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 Ru 0.68747(3) 0.47181(2) 0.58342(2) 0.0190(1) Uani 1.00 d . . . O(1) O 0.5505(2) 0.4327(2) 0.5630(2) 0.0231(8) Uani 1.00 d . . . O(2) O 0.6269(3) 0.5642(2) 0.6058(2) 0.0236(8) Uani 1.00 d . . . O(3) O 0.7310(3) 0.5071(2) 0.4541(2) 0.0351(10) Uani 1.00 d . . . N(1) N 0.7549(3) 0.3818(2) 0.5720(2) 0.0180(9) Uani 1.00 d . . . N(2) N 0.8222(3) 0.5015(2) 0.6092(2) 0.0229(9) Uani 1.00 d . . . N(3) N 0.6626(3) 0.4397(2) 0.6765(2) 0.028(1) Uani 1.00 d . . . N(4) N 0.9662(5) 0.5454(4) 0.4436(5) 0.094(3) Uani 1.00 d . . . N(5) N 0.0944(6) 0.6113(4) 0.7041(4) 0.071(2) Uani 1.00 d . . . N(6) N -0.1336(6) 0.5301(5) 0.7743(3) 0.078(2) Uani 1.00 d . . . N(7) N 0.1006(8) 0.7990(5) 0.7558(4) 0.089(3) Uani 1.00 d . . . C(1) C 0.8636(4) 0.3907(3) 0.5710(2) 0.021(1) Uani 1.00 d . . . C(2) C 0.8899(4) 0.4437(3) 0.6200(3) 0.025(1) Uani 1.00 d . . . C(3) C 1.0008(4) 0.4590(3) 0.6179(3) 0.033(1) Uani 1.00 d . . . C(4) C 1.0604(4) 0.3947(3) 0.6280(3) 0.034(1) Uani 1.00 d . . . C(5) C 1.0337(4) 0.3409(3) 0.5797(3) 0.030(1) Uani 1.00 d . . . C(6) C 0.9232(4) 0.3260(3) 0.5796(3) 0.024(1) Uani 1.00 d . . . C(7) C 0.7114(4) 0.3246(3) 0.5709(2) 0.020(1) Uani 1.00 d . . . C(8) C 0.6041(4) 0.3144(3) 0.5711(2) 0.018(1) Uani 1.00 d . . . C(9) C 0.5737(4) 0.2479(2) 0.5751(2) 0.021(1) Uani 1.00 d . . . C(10) C 0.4745(4) 0.2284(3) 0.5755(2) 0.021(1) Uani 1.00 d . . . C(11) C 0.4447(4) 0.1596(3) 0.5838(3) 0.027(1) Uani 1.00 d . . . C(12) C 0.3461(4) 0.1427(3) 0.5842(3) 0.027(1) Uani 1.00 d . . . C(13) C 0.2740(4) 0.1925(3) 0.5756(3) 0.028(1) Uani 1.00 d . . . C(14) C 0.3001(4) 0.2599(3) 0.5677(2) 0.025(1) Uani 1.00 d . . . C(15) C 0.4015(4) 0.2798(3) 0.5674(2) 0.018(1) Uani 1.00 d . . . C(16) C 0.4308(4) 0.3482(3) 0.5592(2) 0.019(1) Uani 1.00 d . . . C(17) C 0.5308(4) 0.3677(3) 0.5650(2) 0.019(1) Uani 1.00 d . . . C(18) C 0.3554(4) 0.4009(3) 0.5437(2) 0.020(1) Uani 1.00 d . . . C(19) C 0.3248(4) 0.4491(2) 0.5852(3) 0.0231(10) Uani 1.00 d . . . C(20) C 0.2512(4) 0.4968(3) 0.5673(3) 0.028(1) Uani 1.00 d . . . C(21) C 0.2080(4) 0.4945(3) 0.5122(2) 0.024(1) Uani 1.00 d . . . C(22) C 0.2384(4) 0.4472(3) 0.4689(3) 0.025(1) Uani 1.00 d . . . C(23) C 0.1952(4) 0.4428(3) 0.4087(2) 0.028(1) Uani 1.00 d . . . C(24) C 0.2301(5) 0.4000(3) 0.3666(3) 0.032(1) Uani 1.00 d . . . C(25) C 0.3096(5) 0.3559(3) 0.3801(2) 0.027(1) Uani 1.00 d . . . C(26) C 0.3510(4) 0.3576(3) 0.4371(2) 0.023(1) Uani 1.00 d . . . C(27) C 0.3160(4) 0.4010(2) 0.4836(2) 0.0199(9) Uani 1.00 d . . . C(28) C 0.3637(4) 0.4533(3) 0.6486(2) 0.023(1) Uani 1.00 d . . . C(29) C 0.4015(4) 0.5147(3) 0.6703(3) 0.029(1) Uani 1.00 d . . . C(30) C 0.4308(5) 0.5204(3) 0.7304(3) 0.035(1) Uani 1.00 d . . . C(31) C 0.4245(5) 0.4672(4) 0.7699(2) 0.041(2) Uani 1.00 d . . . C(32) C 0.3889(5) 0.4059(3) 0.7482(3) 0.043(2) Uani 1.00 d . . . C(33) C 0.3578(5) 0.3987(3) 0.6889(3) 0.031(1) Uani 1.00 d . . . C(34) C 0.8502(4) 0.5637(3) 0.6183(3) 0.022(1) Uani 1.00 d . . . C(35) C 0.7862(4) 0.6223(3) 0.6123(2) 0.021(1) Uani 1.00 d . . . C(36) C 0.8341(4) 0.6857(3) 0.6157(3) 0.025(1) Uani 1.00 d . . . C(37) C 0.7831(4) 0.7469(3) 0.6115(3) 0.024(1) Uani 1.00 d . . . C(38) C 0.8324(4) 0.8099(3) 0.6159(3) 0.030(1) Uani 1.00 d . . . C(39) C 0.7807(4) 0.8685(3) 0.6094(3) 0.031(1) Uani 1.00 d . . . C(40) C 0.6781(5) 0.8674(3) 0.6002(2) 0.029(1) Uani 1.00 d . . . C(41) C 0.6278(4) 0.8066(3) 0.5975(2) 0.024(1) Uani 1.00 d . . . C(42) C 0.6778(4) 0.7450(3) 0.6037(2) 0.022(1) Uani 1.00 d . . . C(43) C 0.6270(4) 0.6823(2) 0.6030(2) 0.018(1) Uani 1.00 d . . . C(44) C 0.6797(4) 0.6196(2) 0.6056(2) 0.0191(9) Uani 1.00 d . . . C(45) C 0.5167(4) 0.6810(3) 0.6035(2) 0.021(1) Uani 1.00 d . . . C(46) C 0.4637(4) 0.6597(3) 0.5534(2) 0.021(1) Uani 1.00 d . . . C(47) C 0.3591(4) 0.6582(3) 0.5560(2) 0.023(1) Uani 1.00 d . . . C(48) C 0.3092(4) 0.6758(3) 0.6071(2) 0.026(1) Uani 1.00 d . . . C(49) C 0.3598(4) 0.6966(3) 0.6597(2) 0.023(1) Uani 1.00 d . . . C(50) C 0.3098(5) 0.7140(3) 0.7140(3) 0.032(1) Uani 1.00 d . . . C(51) C 0.3605(5) 0.7341(3) 0.7650(3) 0.035(1) Uani 1.00 d . . . C(52) C 0.4645(5) 0.7375(3) 0.7631(3) 0.032(1) Uani 1.00 d . . . C(53) C 0.5149(4) 0.7208(3) 0.7113(3) 0.025(1) Uani 1.00 d . . . C(54) C 0.4656(4) 0.6996(2) 0.6585(2) 0.022(1) Uani 1.00 d . . . C(55) C 0.5113(4) 0.6405(3) 0.4947(2) 0.025(1) Uani 1.00 d . . . C(56) C 0.4913(4) 0.5755(3) 0.4698(3) 0.031(1) Uani 1.00 d . . . C(57) C 0.5266(4) 0.5591(3) 0.4129(3) 0.037(1) Uani 1.00 d . . . C(58) C 0.5810(5) 0.6056(4) 0.3794(3) 0.042(2) Uani 1.00 d . . . C(59) C 0.6029(4) 0.6678(4) 0.4041(3) 0.038(1) Uani 1.00 d . . . C(60) C 0.5695(4) 0.6841(3) 0.4608(3) 0.034(1) Uani 1.00 d . . . C(61) C 0.7125(4) 0.4951(3) 0.5032(3) 0.023(1) Uani 1.00 d . . . C(62) C 0.6599(4) 0.4214(3) 0.7251(3) 0.032(1) Uani 1.00 d . . . C(63) C 0.6609(6) 0.3975(4) 0.7887(3) 0.048(2) Uani 1.00 d . . . C(64) C 0.9182(5) 0.5947(4) 0.4499(4) 0.056(2) Uani 1.00 d . . . C(65) C 0.8571(5) 0.6530(4) 0.4563(3) 0.047(2) Uani 1.00 d . . . C(66) C 0.1128(6) 0.5630(5) 0.7315(4) 0.054(2) Uani 1.00 d . . . C(67) C 0.1346(7) 0.5050(5) 0.7620(4) 0.072(3) Uani 1.00 d . . . C(68) C -0.2046(7) 0.5591(4) 0.7676(3) 0.054(2) Uani 1.00 d . . . C(69) C -0.2987(8) 0.5913(5) 0.7605(4) 0.079(3) Uani 1.00 d . . . C(70) C 0.0304(9) 0.7703(6) 0.7603(4) 0.073(3) Uani 1.00 d . . . C(71) C -0.058(1) 0.7286(9) 0.7686(6) 0.132(6) Uani 1.00 d . . . H(1) H 0.8808 0.4092 0.5325 0.0206 Uiso 1.00 calc . . . H(2) H 0.8745 0.4251 0.6588 0.0254 Uiso 1.00 calc . . . H(3) H 1.0174 0.4778 0.5795 0.0326 Uiso 1.00 calc . . . H(4) H 1.0171 0.4902 0.6493 0.0326 Uiso 1.00 calc . . . H(5) H 1.1289 0.4051 0.6239 0.0337 Uiso 1.00 calc . . . H(6) H 1.0474 0.3775 0.6671 0.0337 Uiso 1.00 calc . . . H(7) H 1.0530 0.3568 0.5411 0.0303 Uiso 1.00 calc . . . H(8) H 1.0686 0.3007 0.5896 0.0303 Uiso 1.00 calc . . . H(9) H 0.9052 0.3055 0.6171 0.0238 Uiso 1.00 calc . . . H(10) H 0.9093 0.2959 0.5469 0.0238 Uiso 1.00 calc . . . H(11) H 0.7519 0.2853 0.5701 0.0204 Uiso 1.00 calc . . . H(12) H 0.6227 0.2137 0.5779 0.0214 Uiso 1.00 calc . . . H(13) H 0.4933 0.1253 0.5888 0.0265 Uiso 1.00 calc . . . H(14) H 0.3266 0.0967 0.5908 0.0273 Uiso 1.00 calc . . . H(15) H 0.2059 0.1803 0.5758 0.0285 Uiso 1.00 calc . . . H(16) H 0.2503 0.2930 0.5617 0.0247 Uiso 1.00 calc . . . H(17) H 0.2328 0.5316 0.5951 0.0281 Uiso 1.00 calc . . . H(18) H 0.1565 0.5254 0.5027 0.0241 Uiso 1.00 calc . . . H(19) H 0.1408 0.4711 0.3986 0.0278 Uiso 1.00 calc . . . H(20) H 0.2006 0.3984 0.3274 0.0316 Uiso 1.00 calc . . . H(21) H 0.3343 0.3261 0.3498 0.0275 Uiso 1.00 calc . . . H(22) H 0.4046 0.3284 0.4460 0.0231 Uiso 1.00 calc . . . H(23) H 0.4065 0.5525 0.6436 0.0286 Uiso 1.00 calc . . . H(24) H 0.4570 0.5621 0.7445 0.0352 Uiso 1.00 calc . . . H(25) H 0.4435 0.4721 0.8115 0.0406 Uiso 1.00 calc . . . H(26) H 0.3853 0.3681 0.7751 0.0432 Uiso 1.00 calc . . . H(27) H 0.3317 0.3565 0.6754 0.0309 Uiso 1.00 calc . . . H(28) H 0.9172 0.5712 0.6300 0.0225 Uiso 1.00 calc . . . H(29) H 0.9036 0.6869 0.6213 0.0249 Uiso 1.00 calc . . . H(30) H 0.9015 0.8111 0.6229 0.0296 Uiso 1.00 calc . . . H(31) H 0.8144 0.9107 0.6111 0.0305 Uiso 1.00 calc . . . H(32) H 0.6429 0.9086 0.5957 0.0289 Uiso 1.00 calc . . . H(33) H 0.5584 0.8066 0.5911 0.0244 Uiso 1.00 calc . . . H(34) H 0.3232 0.6439 0.5210 0.0232 Uiso 1.00 calc . . . H(35) H 0.2386 0.6741 0.6072 0.0262 Uiso 1.00 calc . . . H(36) H 0.2392 0.7121 0.7149 0.0317 Uiso 1.00 calc . . . H(37) H 0.3259 0.7455 0.8014 0.0352 Uiso 1.00 calc . . . H(38) H 0.4998 0.7513 0.7983 0.0320 Uiso 1.00 calc . . . H(39) H 0.5854 0.7235 0.7110 0.0254 Uiso 1.00 calc . . . H(40) H 0.4536 0.5434 0.4925 0.0310 Uiso 1.00 calc . . . H(41) H 0.5139 0.5156 0.3965 0.0371 Uiso 1.00 calc . . . H(42) H 0.6034 0.5947 0.3395 0.0417 Uiso 1.00 calc . . . H(43) H 0.6416 0.6996 0.3817 0.0375 Uiso 1.00 calc . . . H(44) H 0.5867 0.7266 0.4777 0.0343 Uiso 1.00 calc . . . H(45) H 0.5956 0.3894 0.8018 0.0475 Uiso 1.00 calc . . . H(46) H 0.6989 0.3574 0.7912 0.0475 Uiso 1.00 calc . . . H(47) H 0.6903 0.4316 0.8137 0.0475 Uiso 1.00 calc . . . H(48) H 0.8966 0.6920 0.4608 0.0470 Uiso 1.00 calc . . . H(49) H 0.8156 0.6576 0.4214 0.0470 Uiso 1.00 calc . . . H(50) H 0.8161 0.6477 0.4916 0.0470 Uiso 1.00 calc . . . H(51) H 0.1313 0.5123 0.8046 0.0725 Uiso 1.00 calc . . . H(52) H 0.0900 0.4703 0.7505 0.0725 Uiso 1.00 calc . . . H(53) H 0.2006 0.4911 0.7516 0.0725 Uiso 1.00 calc . . . H(54) H -0.2885 0.6365 0.7469 0.0788 Uiso 1.00 calc . . . H(55) H -0.3358 0.5673 0.7311 0.0788 Uiso 1.00 calc . . . H(56) H -0.3316 0.5914 0.7983 0.0788 Uiso 1.00 calc . . . H(57) H -0.1162 0.7529 0.7565 0.1319 Uiso 1.00 calc . . . H(58) H -0.0544 0.6880 0.7455 0.1319 Uiso 1.00 calc . . . H(59) H -0.0662 0.7165 0.8110 0.1319 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 0.0154(2) 0.0126(2) 0.0291(2) 0.0005(2) -0.0020(2) -0.0026(2) O(1) 0.018(2) 0.015(2) 0.036(2) 0.001(1) 0.000(2) 0.004(1) O(2) 0.021(2) 0.012(2) 0.038(2) 0.001(1) -0.001(2) -0.001(1) O(3) 0.039(2) 0.029(2) 0.037(2) 0.009(2) 0.008(2) 0.006(2) N(1) 0.014(2) 0.018(2) 0.022(2) 0.004(2) 0.000(2) -0.003(2) N(2) 0.020(2) 0.025(2) 0.024(2) 0.009(2) -0.001(2) 0.000(2) N(3) 0.030(3) 0.022(2) 0.034(3) 0.003(2) 0.000(2) -0.003(2) N(4) 0.044(3) 0.059(5) 0.179(9) 0.007(3) 0.014(5) 0.053(5) N(5) 0.073(5) 0.056(5) 0.083(5) -0.023(4) 0.005(4) -0.016(4) N(6) 0.075(5) 0.089(6) 0.071(5) 0.005(5) -0.004(4) 0.011(5) N(7) 0.095(7) 0.097(7) 0.074(6) 0.033(6) 0.017(6) -0.015(5) C(1) 0.022(2) 0.017(3) 0.023(3) 0.005(2) -0.002(2) 0.000(2) C(2) 0.024(3) 0.020(3) 0.032(3) -0.002(2) -0.004(2) -0.004(2) C(3) 0.025(3) 0.027(4) 0.046(3) -0.003(2) -0.006(3) -0.005(3) C(4) 0.017(3) 0.032(3) 0.052(4) 0.000(2) -0.006(3) 0.001(3) C(5) 0.021(2) 0.027(3) 0.044(3) 0.003(2) -0.006(3) 0.000(3) C(6) 0.022(2) 0.019(3) 0.030(3) 0.005(2) -0.006(3) -0.003(2) C(7) 0.022(3) 0.017(2) 0.022(3) 0.005(2) -0.005(2) -0.004(2) C(8) 0.022(2) 0.018(2) 0.015(3) 0.002(2) -0.001(2) -0.002(2) C(9) 0.024(2) 0.017(2) 0.022(3) 0.002(2) -0.004(2) 0.000(2) C(10) 0.028(3) 0.021(3) 0.013(2) -0.003(2) -0.003(2) 0.000(2) C(11) 0.037(3) 0.018(2) 0.025(2) -0.002(2) -0.001(3) 0.001(2) C(12) 0.037(3) 0.019(2) 0.026(2) -0.012(2) -0.002(3) 0.001(2) C(13) 0.027(2) 0.027(3) 0.031(3) -0.012(2) -0.003(2) 0.005(2) C(14) 0.027(3) 0.015(2) 0.032(3) -0.001(2) -0.001(2) 0.000(2) C(15) 0.020(2) 0.019(2) 0.017(2) -0.001(2) -0.003(2) 0.000(2) C(16) 0.023(2) 0.017(3) 0.017(2) 0.002(2) -0.002(2) 0.001(2) C(17) 0.026(3) 0.015(3) 0.015(2) 0.002(2) -0.003(2) 0.000(2) C(18) 0.014(2) 0.023(3) 0.024(3) -0.002(2) -0.004(2) 0.002(2) C(19) 0.023(2) 0.016(2) 0.030(2) -0.002(2) 0.003(3) 0.003(2) C(20) 0.021(2) 0.023(3) 0.041(3) 0.002(2) 0.005(2) 0.002(2) C(21) 0.020(3) 0.022(3) 0.030(3) 0.005(2) -0.003(2) 0.006(2) C(22) 0.019(2) 0.016(2) 0.039(3) -0.003(2) 0.000(2) 0.011(2) C(23) 0.033(3) 0.020(2) 0.030(3) -0.004(2) -0.011(3) 0.008(2) C(24) 0.041(3) 0.025(3) 0.029(3) -0.005(2) -0.010(3) 0.010(2) C(25) 0.035(3) 0.021(3) 0.026(3) -0.004(3) -0.004(3) -0.003(2) C(26) 0.021(2) 0.020(3) 0.028(3) -0.003(2) -0.001(2) 0.004(2) C(27) 0.016(2) 0.017(2) 0.027(2) -0.002(2) 0.003(3) 0.005(2) C(28) 0.022(3) 0.025(3) 0.023(3) 0.006(2) 0.006(2) 0.000(2) C(29) 0.031(3) 0.024(3) 0.031(3) 0.005(2) 0.001(2) -0.003(2) C(30) 0.040(3) 0.034(3) 0.031(3) 0.004(3) -0.004(3) -0.006(3) C(31) 0.048(3) 0.051(4) 0.023(3) 0.023(4) -0.006(3) -0.012(3) C(32) 0.060(4) 0.042(4) 0.027(3) 0.013(3) 0.004(3) 0.004(3) C(33) 0.040(3) 0.026(3) 0.027(3) 0.008(2) 0.002(3) 0.001(2) C(34) 0.023(2) 0.017(3) 0.028(3) -0.001(2) -0.003(2) -0.006(2) C(35) 0.022(3) 0.016(2) 0.025(2) -0.003(2) -0.002(2) -0.003(2) C(36) 0.019(3) 0.021(3) 0.035(3) -0.004(2) 0.000(2) -0.009(2) C(37) 0.024(3) 0.017(3) 0.031(3) -0.003(2) 0.004(2) -0.004(2) C(38) 0.024(3) 0.026(3) 0.038(3) -0.004(2) 0.007(2) -0.009(2) C(39) 0.038(3) 0.015(3) 0.038(3) -0.010(2) 0.013(3) -0.003(2) C(40) 0.038(3) 0.015(2) 0.034(3) -0.001(2) 0.008(3) 0.002(2) C(41) 0.031(3) 0.020(3) 0.023(3) 0.001(2) 0.003(2) -0.003(2) C(42) 0.030(3) 0.019(2) 0.018(2) 0.001(2) 0.002(2) -0.003(2) C(43) 0.025(3) 0.010(2) 0.020(2) 0.001(2) -0.001(2) -0.001(2) C(44) 0.023(2) 0.016(2) 0.018(2) -0.001(2) 0.003(2) -0.006(2) C(45) 0.020(2) 0.011(2) 0.030(3) 0.000(2) -0.001(2) 0.002(2) C(46) 0.025(3) 0.012(2) 0.026(3) 0.002(2) 0.002(2) -0.002(2) C(47) 0.025(3) 0.019(3) 0.026(3) 0.002(2) -0.008(2) -0.003(2) C(48) 0.022(2) 0.021(2) 0.036(3) 0.003(2) 0.000(3) 0.000(2) C(49) 0.029(3) 0.014(2) 0.026(3) 0.001(2) 0.006(2) -0.001(2) C(50) 0.036(3) 0.023(3) 0.036(3) -0.001(3) 0.006(3) 0.001(2) C(51) 0.040(3) 0.033(3) 0.032(3) 0.001(3) 0.011(3) -0.003(3) C(52) 0.045(3) 0.031(3) 0.020(3) -0.004(3) 0.003(3) 0.001(2) C(53) 0.026(3) 0.020(3) 0.030(3) -0.005(2) 0.000(2) -0.001(2) C(54) 0.030(3) 0.011(2) 0.024(3) -0.001(2) 0.001(2) -0.001(2) C(55) 0.019(2) 0.029(3) 0.028(3) 0.007(2) -0.006(2) -0.006(2) C(56) 0.026(3) 0.035(3) 0.032(3) 0.008(2) -0.007(2) -0.010(3) C(57) 0.030(3) 0.043(3) 0.037(3) 0.012(2) -0.003(3) -0.019(3) C(58) 0.031(3) 0.069(5) 0.025(3) 0.012(3) 0.001(3) -0.011(3) C(59) 0.026(3) 0.059(4) 0.028(3) -0.002(3) 0.002(3) -0.002(3) C(60) 0.028(3) 0.045(4) 0.031(3) -0.007(3) -0.005(3) -0.004(3) C(61) 0.017(2) 0.018(2) 0.034(3) 0.005(2) -0.005(2) 0.001(2) C(62) 0.027(3) 0.030(3) 0.039(3) -0.001(2) -0.003(3) -0.002(3) C(63) 0.062(5) 0.047(4) 0.034(3) 0.001(3) -0.002(3) -0.001(3) C(64) 0.036(4) 0.059(5) 0.074(5) -0.003(4) -0.007(4) 0.019(4) C(65) 0.047(4) 0.047(4) 0.047(4) -0.006(3) 0.007(3) 0.003(3) C(66) 0.060(5) 0.049(5) 0.054(5) -0.009(4) 0.000(4) -0.017(4) C(67) 0.077(6) 0.079(7) 0.062(5) 0.003(5) -0.026(5) -0.017(5) C(68) 0.069(6) 0.050(4) 0.044(4) -0.006(4) -0.016(4) -0.008(3) C(69) 0.102(8) 0.092(7) 0.043(4) 0.022(6) -0.014(5) -0.023(4) C(70) 0.078(7) 0.093(8) 0.049(5) 0.021(6) 0.007(6) -0.018(5) C(71) 0.11(1) 0.19(2) 0.090(8) 0.03(1) -0.021(8) -0.082(10) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; 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 O(1) 2.057(3) . . yes Ru O(2) 2.063(3) . . yes Ru N(1) 2.016(4) . . yes Ru N(2) 1.997(4) . . yes Ru N(3) 2.164(5) . . yes Ru C(61) 1.849(6) . . yes O(1) C(17) 1.313(6) . . yes O(2) C(44) 1.308(6) . . yes O(3) C(61) 1.130(7) . . yes N(1) C(1) 1.481(6) . . yes N(1) C(7) 1.275(6) . . yes N(2) C(2) 1.484(7) . . yes N(2) C(34) 1.303(7) . . yes N(3) C(62) 1.124(8) . . yes N(4) C(64) 1.18(1) . . yes N(5) C(66) 1.16(1) . . yes N(6) C(68) 1.13(1) . . yes N(7) C(70) 1.11(2) . . yes C(1) C(2) 1.541(8) . . yes C(1) C(6) 1.524(7) . . yes C(2) C(3) 1.531(8) . . yes C(3) C(4) 1.522(8) . . yes C(4) C(5) 1.544(9) . . yes C(5) C(6) 1.523(7) . . yes C(7) C(8) 1.465(7) . . yes C(8) C(9) 1.381(7) . . yes C(8) C(17) 1.453(7) . . yes C(9) C(10) 1.396(7) . . yes C(10) C(11) 1.432(7) . . yes C(10) C(15) 1.427(7) . . yes C(11) C(12) 1.375(7) . . yes C(12) C(13) 1.399(7) . . yes C(13) C(14) 1.391(7) . . yes C(14) C(15) 1.427(7) . . yes C(15) C(16) 1.420(7) . . yes C(16) C(17) 1.413(7) . . yes C(16) C(18) 1.498(7) . . yes C(18) C(19) 1.381(7) . . yes C(18) C(27) 1.421(7) . . yes C(19) C(20) 1.427(7) . . yes C(19) C(28) 1.488(8) . . yes C(20) C(21) 1.341(8) . . yes C(21) C(22) 1.394(8) . . yes C(22) C(23) 1.445(8) . . yes C(22) C(27) 1.430(7) . . yes C(23) C(24) 1.339(8) . . yes C(24) C(25) 1.415(8) . . yes C(25) C(26) 1.370(8) . . yes C(26) C(27) 1.415(7) . . yes C(28) C(29) 1.401(8) . . yes C(28) C(33) 1.396(8) . . yes C(29) C(30) 1.380(8) . . yes C(30) C(31) 1.365(9) . . yes C(31) C(32) 1.387(10) . . yes C(32) C(33) 1.373(9) . . yes C(34) C(35) 1.453(7) . . yes C(35) C(36) 1.412(7) . . yes C(35) C(44) 1.449(7) . . yes C(36) C(37) 1.396(7) . . yes C(37) C(38) 1.417(8) . . yes C(37) C(42) 1.434(7) . . yes C(38) C(39) 1.361(8) . . yes C(39) C(40) 1.403(8) . . yes C(40) C(41) 1.383(8) . . yes C(41) C(42) 1.400(7) . . yes C(42) C(43) 1.418(7) . . yes C(43) C(44) 1.432(7) . . yes C(43) C(45) 1.492(7) . . yes C(45) C(46) 1.377(7) . . yes C(45) C(54) 1.437(7) . . yes C(46) C(47) 1.416(8) . . yes C(46) C(55) 1.487(7) . . yes C(47) C(48) 1.353(8) . . yes C(48) C(49) 1.402(8) . . yes C(49) C(50) 1.413(8) . . yes C(49) C(54) 1.432(8) . . yes C(50) C(51) 1.371(9) . . yes C(51) C(52) 1.409(9) . . yes C(52) C(53) 1.366(8) . . yes C(53) C(54) 1.401(7) . . yes C(55) C(56) 1.423(8) . . yes C(55) C(60) 1.385(8) . . yes C(56) C(57) 1.376(9) . . yes C(57) C(58) 1.387(9) . . yes C(58) C(59) 1.38(1) . . yes C(59) C(60) 1.361(8) . . yes C(62) C(63) 1.472(9) . . yes C(64) C(65) 1.43(1) . . yes C(66) C(67) 1.36(1) . . yes C(68) C(69) 1.43(1) . . yes C(70) C(71) 1.47(2) . . yes #------------------------------------------------------------------------------ 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 O(1) Ru O(2) 91.6(1) . . . yes O(1) Ru N(1) 92.7(1) . . . yes O(1) Ru N(2) 173.9(2) . . . yes O(1) Ru N(3) 87.4(2) . . . yes O(1) Ru C(61) 93.0(2) . . . yes O(2) Ru N(1) 172.8(2) . . . yes O(2) Ru N(2) 92.0(2) . . . yes O(2) Ru N(3) 88.5(2) . . . yes O(2) Ru C(61) 94.4(2) . . . yes N(1) Ru N(2) 83.2(2) . . . yes N(1) Ru N(3) 85.9(2) . . . yes N(1) Ru C(61) 91.1(2) . . . yes N(2) Ru N(3) 87.8(2) . . . yes N(2) Ru C(61) 91.6(2) . . . yes N(3) Ru C(61) 177.0(2) . . . yes Ru O(1) C(17) 122.9(3) . . . yes Ru O(2) C(44) 121.7(3) . . . yes Ru N(1) C(1) 110.3(3) . . . yes Ru N(1) C(7) 125.3(3) . . . yes C(1) N(1) C(7) 124.2(4) . . . yes Ru N(2) C(2) 112.4(3) . . . yes Ru N(2) C(34) 125.9(4) . . . yes C(2) N(2) C(34) 121.6(4) . . . yes Ru N(3) C(62) 172.8(4) . . . yes N(1) C(1) C(2) 107.5(4) . . . yes N(1) C(1) C(6) 115.1(4) . . . yes C(2) C(1) C(6) 111.3(4) . . . yes N(2) C(2) C(1) 105.7(4) . . . yes N(2) C(2) C(3) 116.5(4) . . . yes C(1) C(2) C(3) 109.9(4) . . . yes C(2) C(3) C(4) 110.5(5) . . . yes C(3) C(4) C(5) 110.6(5) . . . yes C(4) C(5) C(6) 111.4(5) . . . yes C(1) C(6) C(5) 110.8(4) . . . yes N(1) C(7) C(8) 125.4(4) . . . yes C(7) C(8) C(9) 115.3(4) . . . yes C(7) C(8) C(17) 125.1(4) . . . yes C(9) C(8) C(17) 119.5(4) . . . yes C(8) C(9) C(10) 123.4(5) . . . yes C(9) C(10) C(11) 122.3(5) . . . yes C(9) C(10) C(15) 117.9(4) . . . yes C(11) C(10) C(15) 119.9(5) . . . yes C(10) C(11) C(12) 120.4(5) . . . yes C(11) C(12) C(13) 120.2(5) . . . yes C(12) C(13) C(14) 121.1(5) . . . yes C(13) C(14) C(15) 120.6(5) . . . yes C(10) C(15) C(14) 117.9(4) . . . yes C(10) C(15) C(16) 120.0(4) . . . yes C(14) C(15) C(16) 122.0(4) . . . yes C(15) C(16) C(17) 121.0(4) . . . yes C(15) C(16) C(18) 120.1(4) . . . yes C(17) C(16) C(18) 118.8(4) . . . yes O(1) C(17) C(8) 125.1(4) . . . yes O(1) C(17) C(16) 117.3(4) . . . yes C(8) C(17) C(16) 117.6(4) . . . yes C(16) C(18) C(19) 122.3(5) . . . yes C(16) C(18) C(27) 117.9(4) . . . yes C(19) C(18) C(27) 119.9(5) . . . yes C(18) C(19) C(20) 118.9(5) . . . yes C(18) C(19) C(28) 123.3(4) . . . yes C(20) C(19) C(28) 117.8(5) . . . yes C(19) C(20) C(21) 122.0(5) . . . yes C(20) C(21) C(22) 120.5(5) . . . yes C(21) C(22) C(23) 122.9(5) . . . yes C(21) C(22) C(27) 119.4(5) . . . yes C(23) C(22) C(27) 117.7(5) . . . yes C(22) C(23) C(24) 121.7(5) . . . yes C(23) C(24) C(25) 120.9(5) . . . yes C(24) C(25) C(26) 119.1(5) . . . yes C(25) C(26) C(27) 122.4(5) . . . yes C(18) C(27) C(22) 119.0(4) . . . yes C(18) C(27) C(26) 122.8(5) . . . yes C(22) C(27) C(26) 118.1(4) . . . yes C(19) C(28) C(29) 119.6(5) . . . yes C(19) C(28) C(33) 121.8(5) . . . yes C(29) C(28) C(33) 118.5(5) . . . yes C(28) C(29) C(30) 119.9(5) . . . yes C(29) C(30) C(31) 121.7(6) . . . yes C(30) C(31) C(32) 118.5(5) . . . yes C(31) C(32) C(33) 121.4(6) . . . yes C(28) C(33) C(32) 120.1(5) . . . yes N(2) C(34) C(35) 124.5(5) . . . yes C(34) C(35) C(36) 115.4(4) . . . yes C(34) C(35) C(44) 124.9(4) . . . yes C(36) C(35) C(44) 119.6(4) . . . yes C(35) C(36) C(37) 122.6(4) . . . yes C(36) C(37) C(38) 121.7(5) . . . yes C(36) C(37) C(42) 118.5(5) . . . yes C(38) C(37) C(42) 119.9(5) . . . yes C(37) C(38) C(39) 120.0(5) . . . yes C(38) C(39) C(40) 120.7(5) . . . yes C(39) C(40) C(41) 120.3(5) . . . yes C(40) C(41) C(42) 121.1(5) . . . yes C(37) C(42) C(41) 117.9(5) . . . yes C(37) C(42) C(43) 120.3(5) . . . yes C(41) C(42) C(43) 121.7(5) . . . yes C(42) C(43) C(44) 121.0(5) . . . yes C(42) C(43) C(45) 120.0(4) . . . yes C(44) C(43) C(45) 118.8(4) . . . yes O(2) C(44) C(35) 125.0(4) . . . yes O(2) C(44) C(43) 117.0(5) . . . yes C(35) C(44) C(43) 117.9(4) . . . yes C(43) C(45) C(46) 121.3(5) . . . yes C(43) C(45) C(54) 118.9(4) . . . yes C(46) C(45) C(54) 119.8(5) . . . yes C(45) C(46) C(47) 119.6(5) . . . yes C(45) C(46) C(55) 122.9(5) . . . yes C(47) C(46) C(55) 117.5(5) . . . yes C(46) C(47) C(48) 121.8(5) . . . yes C(47) C(48) C(49) 120.8(5) . . . yes C(48) C(49) C(50) 122.1(5) . . . yes C(48) C(49) C(54) 119.0(5) . . . yes C(50) C(49) C(54) 118.9(5) . . . yes C(49) C(50) C(51) 121.3(6) . . . yes C(50) C(51) C(52) 119.3(6) . . . yes C(51) C(52) C(53) 120.8(5) . . . yes C(52) C(53) C(54) 121.5(5) . . . yes C(45) C(54) C(49) 119.0(5) . . . yes C(45) C(54) C(53) 122.7(5) . . . yes C(49) C(54) C(53) 118.3(5) . . . yes C(46) C(55) C(56) 118.7(5) . . . yes C(46) C(55) C(60) 123.5(5) . . . yes C(56) C(55) C(60) 117.7(5) . . . yes C(55) C(56) C(57) 119.7(5) . . . yes C(56) C(57) C(58) 120.5(6) . . . yes C(57) C(58) C(59) 120.0(6) . . . yes C(58) C(59) C(60) 119.9(6) . . . yes C(55) C(60) C(59) 122.2(6) . . . yes Ru C(61) O(3) 176.9(5) . . . yes N(3) C(62) C(63) 177.6(6) . . . yes N(4) C(64) C(65) 177.8(8) . . . yes N(5) C(66) C(67) 178.0(10) . . . yes N(6) C(68) C(69) 175.7(10) . . . yes N(7) C(70) C(71) 175(1) . . . yes #------------------------------------------------------------------------------ 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 Ru O(1) C(17) C(8) -11.1(6) . . . . yes Ru O(1) C(17) C(16) 170.4(3) . . . . yes Ru O(2) C(44) C(35) -23.4(6) . . . . yes Ru O(2) C(44) C(43) 161.1(3) . . . . yes Ru N(1) C(1) C(2) 39.9(5) . . . . yes Ru N(1) C(1) C(6) 164.5(4) . . . . yes Ru N(1) C(7) C(8) 6.9(7) . . . . yes Ru N(2) C(2) C(1) 37.0(5) . . . . yes Ru N(2) C(2) C(3) 159.4(4) . . . . yes Ru N(2) C(34) C(35) 1.3(8) . . . . yes Ru N(3) C(62) C(63) 13(18) . . . . yes O(1) Ru O(2) C(44) -158.6(4) . . . . yes O(1) Ru N(1) C(1) 168.8(3) . . . . yes O(1) Ru N(1) C(7) -16.7(4) . . . . yes O(1) Ru N(2) C(2) 35(1) . . . . yes O(1) Ru N(2) C(34) -141(1) . . . . yes O(1) Ru N(3) C(62) 142(3) . . . . yes O(1) Ru C(61) O(3) -110(8) . . . . yes O(1) C(17) C(8) C(7) -5.5(8) . . . . yes O(1) C(17) C(8) C(9) 177.4(5) . . . . yes O(1) C(17) C(16) C(15) -173.2(4) . . . . yes O(1) C(17) C(16) C(18) 7.5(7) . . . . yes O(2) Ru O(1) C(17) -155.7(4) . . . . yes O(2) Ru N(1) C(1) -64(1) . . . . yes O(2) Ru N(1) C(7) 110(1) . . . . yes O(2) Ru N(2) C(2) 161.7(3) . . . . yes O(2) Ru N(2) C(34) -15.8(4) . . . . yes O(2) Ru N(3) C(62) -125(3) . . . . yes O(2) Ru C(61) O(3) 157(8) . . . . yes O(2) C(44) C(35) C(34) 1.9(8) . . . . yes O(2) C(44) C(35) C(36) -175.5(5) . . . . yes O(2) C(44) C(43) C(42) 178.9(4) . . . . yes O(2) C(44) C(43) C(45) 2.9(7) . . . . yes O(3) C(61) Ru N(1) -17(8) . . . . yes O(3) C(61) Ru N(2) 65(8) . . . . yes O(3) C(61) Ru N(3) -13(11) . . . . yes N(1) Ru O(1) C(17) 18.6(4) . . . . yes N(1) Ru O(2) C(44) 74(1) . . . . yes N(1) Ru N(2) C(2) -12.9(3) . . . . yes N(1) Ru N(2) C(34) 169.6(5) . . . . yes N(1) Ru N(3) C(62) 49(3) . . . . yes N(1) C(1) C(2) N(2) -49.2(5) . . . . yes N(1) C(1) C(2) C(3) -175.7(4) . . . . yes N(1) C(1) C(6) C(5) -178.4(5) . . . . yes N(1) C(7) C(8) C(9) -174.6(5) . . . . yes N(1) C(7) C(8) C(17) 8.2(8) . . . . yes N(2) Ru O(1) C(17) -29(1) . . . . yes N(2) Ru O(2) C(44) 26.3(4) . . . . yes N(2) Ru N(1) C(1) -15.8(3) . . . . yes N(2) Ru N(1) C(7) 158.7(4) . . . . yes N(2) Ru N(3) C(62) -33(3) . . . . yes N(2) C(2) C(1) C(6) -176.1(4) . . . . yes N(2) C(2) C(3) C(4) -178.4(5) . . . . yes N(2) C(34) C(35) C(36) -171.4(5) . . . . yes N(2) C(34) C(35) C(44) 11.1(8) . . . . yes N(3) Ru O(1) C(17) -67.2(4) . . . . yes N(3) Ru O(2) C(44) 114.0(4) . . . . yes N(3) Ru N(1) C(1) -104.0(3) . . . . yes N(3) Ru N(1) C(7) 70.5(4) . . . . yes N(3) Ru N(2) C(2) 73.2(3) . . . . yes N(3) Ru N(2) C(34) -104.3(4) . . . . yes C(1) N(1) Ru C(61) 75.7(3) . . . . yes C(1) N(1) C(7) C(8) -179.4(5) . . . . yes C(1) C(2) N(2) C(34) -145.4(5) . . . . yes C(1) C(2) C(3) C(4) -58.3(6) . . . . yes C(1) C(6) C(5) C(4) 54.9(7) . . . . yes C(2) N(2) Ru C(61) -103.8(4) . . . . yes C(2) N(2) C(34) C(35) -176.0(5) . . . . yes C(2) C(1) N(1) C(7) -134.7(5) . . . . yes C(2) C(1) C(6) C(5) -55.8(6) . . . . yes C(2) C(3) C(4) C(5) 57.7(6) . . . . yes C(3) C(2) N(2) C(34) -23.0(7) . . . . yes C(3) C(2) C(1) C(6) 57.4(6) . . . . yes C(3) C(4) C(5) C(6) -56.1(6) . . . . yes C(6) C(1) N(1) C(7) -10.0(7) . . . . yes C(7) N(1) Ru C(61) -109.8(4) . . . . yes C(7) C(8) C(9) C(10) -179.5(5) . . . . yes C(7) C(8) C(17) C(16) 173.0(5) . . . . yes C(8) C(9) C(10) C(11) -175.7(5) . . . . yes C(8) C(9) C(10) C(15) 4.2(7) . . . . yes C(8) C(17) C(16) C(15) 8.2(7) . . . . yes C(8) C(17) C(16) C(18) -171.1(4) . . . . yes C(9) C(8) C(17) C(16) -4.1(7) . . . . yes C(9) C(10) C(11) C(12) 179.6(5) . . . . yes C(9) C(10) C(15) C(14) 179.9(4) . . . . yes C(9) C(10) C(15) C(16) 0.0(7) . . . . yes C(10) C(9) C(8) C(17) -2.1(7) . . . . yes C(10) C(11) C(12) C(13) 1.0(9) . . . . yes C(10) C(15) C(14) C(13) -0.1(7) . . . . yes C(10) C(15) C(16) C(17) -6.3(7) . . . . yes C(10) C(15) C(16) C(18) 173.1(4) . . . . yes C(11) C(10) C(15) C(14) -0.2(7) . . . . yes C(11) C(10) C(15) C(16) 179.9(5) . . . . yes C(11) C(12) C(13) C(14) -1.3(9) . . . . yes C(12) C(11) C(10) C(15) -0.3(8) . . . . yes C(12) C(13) C(14) C(15) 0.8(8) . . . . yes C(13) C(14) C(15) C(16) 179.9(5) . . . . yes C(14) C(15) C(16) C(17) 173.8(5) . . . . yes C(14) C(15) C(16) C(18) -6.9(7) . . . . yes C(15) C(16) C(18) C(19) 107.7(6) . . . . yes C(15) C(16) C(18) C(27) -73.1(6) . . . . yes C(16) C(18) C(19) C(20) -178.8(5) . . . . yes C(16) C(18) C(19) C(28) 0.2(8) . . . . yes C(16) C(18) C(27) C(22) 175.1(4) . . . . yes C(16) C(18) C(27) C(26) -5.7(7) . . . . yes C(17) O(1) Ru C(61) 109.8(4) . . . . yes C(17) C(16) C(18) C(19) -72.9(6) . . . . yes C(17) C(16) C(18) C(27) 106.2(5) . . . . yes C(18) C(19) C(20) C(21) 2.8(8) . . . . yes C(18) C(19) C(28) C(29) 127.3(6) . . . . yes C(18) C(19) C(28) C(33) -56.9(7) . . . . yes C(18) C(27) C(22) C(21) 4.6(7) . . . . yes C(18) C(27) C(22) C(23) -175.8(5) . . . . yes C(18) C(27) C(26) C(25) 177.0(5) . . . . yes C(19) C(18) C(27) C(22) -5.7(7) . . . . yes C(19) C(18) C(27) C(26) 173.5(5) . . . . yes C(19) C(20) C(21) C(22) -4.0(8) . . . . yes C(19) C(28) C(29) C(30) 175.2(5) . . . . yes C(19) C(28) C(33) C(32) -176.0(6) . . . . yes C(20) C(19) C(18) C(27) 2.1(7) . . . . yes C(20) C(19) C(28) C(29) -53.7(7) . . . . yes C(20) C(19) C(28) C(33) 122.1(6) . . . . yes C(20) C(21) C(22) C(23) -179.4(5) . . . . yes C(20) C(21) C(22) C(27) 0.1(8) . . . . yes C(21) C(20) C(19) C(28) -176.2(5) . . . . yes C(21) C(22) C(23) C(24) 175.5(5) . . . . yes C(21) C(22) C(27) C(26) -174.6(5) . . . . yes C(22) C(23) C(24) C(25) 1.6(9) . . . . yes C(22) C(27) C(26) C(25) -3.7(8) . . . . yes C(23) C(22) C(27) C(26) 5.0(7) . . . . yes C(23) C(24) C(25) C(26) -0.1(9) . . . . yes C(24) C(23) C(22) C(27) -4.1(8) . . . . yes C(24) C(25) C(26) C(27) 1.2(8) . . . . yes C(27) C(18) C(19) C(28) -178.9(5) . . . . yes C(28) C(29) C(30) C(31) 0.3(9) . . . . yes C(28) C(33) C(32) C(31) 1.5(10) . . . . yes C(29) C(28) C(33) C(32) -0.1(9) . . . . yes C(29) C(30) C(31) C(32) 1.0(10) . . . . yes C(30) C(29) C(28) C(33) -0.8(8) . . . . yes C(30) C(31) C(32) C(33) -1(1) . . . . yes C(34) N(2) Ru C(61) 78.7(5) . . . . yes C(34) C(35) C(36) C(37) -179.2(5) . . . . yes C(34) C(35) C(44) C(43) 177.3(5) . . . . yes C(35) C(36) C(37) C(38) 179.2(5) . . . . yes C(35) C(36) C(37) C(42) 0.3(8) . . . . yes C(35) C(44) C(43) C(42) 3.1(7) . . . . yes C(35) C(44) C(43) C(45) -172.9(4) . . . . yes C(36) C(35) C(44) C(43) -0.1(7) . . . . yes C(36) C(37) C(38) C(39) 177.8(6) . . . . yes C(36) C(37) C(42) C(41) -178.0(5) . . . . yes C(36) C(37) C(42) C(43) 2.7(7) . . . . yes C(37) C(36) C(35) C(44) -1.6(8) . . . . yes C(37) C(38) C(39) C(40) 1.8(9) . . . . yes C(37) C(42) C(41) C(40) -1.3(7) . . . . yes C(37) C(42) C(43) C(44) -4.4(7) . . . . yes C(37) C(42) C(43) C(45) 171.5(5) . . . . yes C(38) C(37) C(42) C(41) 3.2(7) . . . . yes C(38) C(37) C(42) C(43) -176.2(5) . . . . yes C(38) C(39) C(40) C(41) 0.1(8) . . . . yes C(39) C(38) C(37) C(42) -3.4(8) . . . . yes C(39) C(40) C(41) C(42) -0.4(8) . . . . yes C(40) C(41) C(42) C(43) 178.0(5) . . . . yes C(41) C(42) C(43) C(44) 176.2(5) . . . . yes C(41) C(42) C(43) C(45) -7.8(7) . . . . yes C(42) C(43) C(45) C(46) 111.3(6) . . . . yes C(42) C(43) C(45) C(54) -71.3(6) . . . . yes C(43) C(45) C(46) C(47) 179.1(5) . . . . yes C(43) C(45) C(46) C(55) -3.5(8) . . . . yes C(43) C(45) C(54) C(49) -178.3(4) . . . . yes C(43) C(45) C(54) C(53) 1.7(7) . . . . yes C(44) O(2) Ru C(61) -65.5(4) . . . . yes C(44) C(43) C(45) C(46) -72.7(6) . . . . yes C(44) C(43) C(45) C(54) 104.7(5) . . . . yes C(45) C(46) C(47) C(48) -1.4(8) . . . . yes C(45) C(46) C(55) C(56) 124.7(6) . . . . yes C(45) C(46) C(55) C(60) -59.4(8) . . . . yes C(45) C(54) C(49) C(48) -0.3(7) . . . . yes C(45) C(54) C(49) C(50) 179.0(5) . . . . yes C(45) C(54) C(53) C(52) -179.2(5) . . . . yes C(46) C(45) C(54) C(49) -0.8(7) . . . . yes C(46) C(45) C(54) C(53) 179.2(5) . . . . yes C(46) C(47) C(48) C(49) 0.3(8) . . . . yes C(46) C(55) C(56) C(57) 173.7(5) . . . . yes C(46) C(55) C(60) C(59) -172.4(5) . . . . yes C(47) C(46) C(45) C(54) 1.7(7) . . . . yes C(47) C(46) C(55) C(56) -57.8(7) . . . . yes C(47) C(46) C(55) C(60) 118.1(6) . . . . yes C(47) C(48) C(49) C(50) -178.8(5) . . . . yes C(47) C(48) C(49) C(54) 0.5(7) . . . . yes C(48) C(47) C(46) C(55) -179.0(5) . . . . yes C(48) C(49) C(50) C(51) 179.8(5) . . . . yes C(48) C(49) C(54) C(53) 179.7(5) . . . . yes C(49) C(50) C(51) C(52) 0.1(9) . . . . yes C(49) C(54) C(53) C(52) 0.8(8) . . . . yes C(50) C(49) C(54) C(53) -1.0(7) . . . . yes C(50) C(51) C(52) C(53) -0.2(9) . . . . yes C(51) C(50) C(49) C(54) 0.5(8) . . . . yes C(51) C(52) C(53) C(54) -0.2(9) . . . . yes C(54) C(45) C(46) C(55) 179.1(5) . . . . yes C(55) C(56) C(57) C(58) -0.3(9) . . . . yes C(55) C(60) C(59) C(58) -1.7(9) . . . . yes C(56) C(55) C(60) C(59) 3.5(9) . . . . yes C(56) C(57) C(58) C(59) 2.2(9) . . . . yes C(57) C(56) C(55) C(60) -2.5(8) . . . . yes C(57) C(58) C(59) C(60) -1.2(9) . . . . yes C(61) Ru N(3) C(62) 45(6) . . . . yes C(61) Ru N(3) C(62) 45(6) . . . . 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 O(2) C(69) 3.577(9) . 1_655 ? O(3) C(12) 3.451(6) . 3_556 ? N(1) C(13) 3.563(7) . 3_556 ? N(3) C(69) 3.56(1) . 1_655 ? N(3) C(68) 3.576(9) . 1_655 ? N(4) C(40) 3.480(9) . 3_566 ? N(6) C(34) 3.490(9) . 1_455 ? N(7) C(58) 3.52(1) . 3_466 ? N(7) C(59) 3.56(1) . 3_466 ? C(1) C(12) 3.475(8) . 3_556 ? C(3) C(66) 3.57(1) . 1_655 ? C(4) C(20) 3.537(8) . 1_655 ? C(7) C(13) 3.338(8) . 3_556 ? C(9) C(52) 3.589(8) . 4_646 ? C(24) C(67) 3.48(1) . 2_564 ? C(32) C(40) 3.527(8) . 4_646 ? C(34) C(68) 3.358(9) . 1_655 ? C(35) C(69) 3.500(10) . 1_655 ? C(38) C(55) 3.562(8) . 3_566 ? C(39) C(56) 3.517(8) . 3_566 ? C(41) C(64) 3.596(9) . 3_466 ? C(44) C(69) 3.452(9) . 1_655 ? C(51) C(63) 3.452(10) . 4_656 ? C(62) C(68) 3.41(1) . 1_655 ? C(62) C(69) 3.49(1) . 1_655 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------