# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Munetaka Akita' 'Gou Higashihara' 'Akiko Inagaki' 'Masako Terada' _publ_contact_author_name 'Prof Munetaka Akita' _publ_contact_author_address ; Chemical Resources Laboratory 4259 Nagatsuta Midori-ku Yokohama 226-8503 JAPAN ; _publ_contact_author_email MAKITA@RES.TITECH.AC.JP _publ_requested_journal 'Chemical Communications' _publ_section_title ; Ê4-Dicarbyne: A New Binding Mode of C2 Species with a Dimetallacyclobutatriene Core ; _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. ; #------------------------------------------------------------------------------ data_compound_2 _database_code_CSD 218933 _audit_creation_date 'Fri Oct 4 15:24:51 2002' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C43 H42 Cl2 Fe2 O6 Ru2 ' _chemical_formula_moiety 'C43 H42 Cl2 Fe2 O6 Ru2 ' _chemical_formula_weight 1039.54 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 10.7259(3) _cell_length_b 19.3299(7) _cell_length_c 20.3635(6) _cell_angle_alpha 90 _cell_angle_beta 97.340(2) _cell_angle_gamma 90 _cell_volume 4187.4(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 35629 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 213.2 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour unknown _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.560 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.804 _exptl_absorpt_correction_T_max 0.856 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_ambient_temperature 213(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 5.00 _diffrn_reflns_number 32325 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 #------------------------------------------------------------------------------ # 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 8774 _reflns_number_gt 7540 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.1307 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7540 _refine_ls_number_parameters 496 _refine_ls_goodness_of_fit_ref 0.968 _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 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.14 _refine_diff_density_min -1.61 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) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Fe Fe 0.346 0.844 ;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(1) Ru 0.84905(2) 0.29396(1) 0.15148(1) 0.02398(9) Uani 1.00 d . . . Ru(2) Ru 1.06430(2) 0.28838(1) 0.22654(1) 0.02294(9) Uani 1.00 d . . . Fe(1) Fe 0.88473(4) 0.20841(2) 0.05361(2) 0.0229(1) Uani 1.00 d . . . Fe(2) Fe 1.19748(4) 0.38139(2) 0.16800(2) 0.0237(1) Uani 1.00 d . . . Cl(1) Cl 0.3094(2) 0.07265(9) 0.08855(8) 0.1139(7) Uani 1.00 d . . . Cl(2) Cl 0.3890(3) 0.0888(1) 0.22609(8) 0.1244(8) Uani 1.00 d . . . O(01) O 0.9994(3) 0.0922(2) 0.1296(2) 0.0625(9) Uani 1.00 d . . . O(02) O 0.6671(2) 0.1759(2) 0.1246(1) 0.0418(6) Uani 1.00 d . . . O(03) O 0.6310(3) 0.3932(2) 0.1173(2) 0.0663(9) Uani 1.00 d . . . O(04) O 1.0079(3) 0.4864(2) 0.1313(2) 0.0656(9) Uani 1.00 d . . . O(05) O 1.1697(3) 0.4088(1) 0.3086(1) 0.0426(6) Uani 1.00 d . . . O(06) O 1.2338(3) 0.1972(2) 0.3204(2) 0.0540(8) Uani 1.00 d . . . C(1) C 0.9963(3) 0.2719(2) 0.1013(2) 0.0253(6) Uani 1.00 d . . . C(01) C 0.9542(3) 0.1383(2) 0.1002(2) 0.0339(7) Uani 1.00 d . . . C(2) C 1.0828(3) 0.3132(2) 0.1312(2) 0.0242(6) Uani 1.00 d . . . C(02) C 0.7528(3) 0.2104(2) 0.1149(2) 0.0291(7) Uani 1.00 d . . . C(03) C 0.7099(3) 0.3530(2) 0.1306(2) 0.0399(8) Uani 1.00 d . . . C(04) C 1.0821(3) 0.4453(2) 0.1481(2) 0.0370(8) Uani 1.00 d . . . C(05) C 1.1527(3) 0.3751(2) 0.2606(2) 0.0306(7) Uani 1.00 d . . . C(06) C 1.1695(3) 0.2336(2) 0.2870(2) 0.0328(7) Uani 1.00 d . . . C(11) C 0.8747(3) 0.3221(2) 0.2487(2) 0.0278(6) Uani 1.00 d . . . C(12) C 0.9004(3) 0.2539(2) 0.2549(2) 0.0276(6) Uani 1.00 d . . . C(20) C 0.7554(4) 0.1712(2) -0.0266(2) 0.0361(8) Uani 1.00 d . . . C(21) C 0.8798(4) 0.1507(2) -0.0340(2) 0.0341(7) Uani 1.00 d . . . C(22) C 0.9548(4) 0.2115(2) -0.0381(2) 0.0311(7) Uani 1.00 d . . . C(23) C 0.8740(3) 0.2702(2) -0.0328(2) 0.0305(7) Uani 1.00 d . . . C(24) C 0.7522(3) 0.2453(2) -0.0263(2) 0.0342(7) Uani 1.00 d . . . C(25) C 0.6448(4) 0.1242(3) -0.0260(2) 0.056(1) Uani 1.00 d . . . C(26) C 0.9240(5) 0.0779(2) -0.0418(2) 0.058(1) Uani 1.00 d . . . C(27) C 1.0890(4) 0.2126(2) -0.0495(2) 0.048(1) Uani 1.00 d . . . C(28) C 0.9125(4) 0.3440(2) -0.0367(2) 0.0449(9) Uani 1.00 d . . . C(29) C 0.6370(4) 0.2886(3) -0.0254(2) 0.055(1) Uani 1.00 d . . . C(30) C 1.3889(3) 0.3613(2) 0.2078(2) 0.0415(9) Uani 1.00 d . . . C(31) C 1.3611(3) 0.3287(2) 0.1452(2) 0.045(1) Uani 1.00 d . . . C(32) C 1.3244(3) 0.3814(2) 0.0979(2) 0.0447(10) Uani 1.00 d . . . C(33) C 1.3304(3) 0.4456(2) 0.1317(2) 0.0400(8) Uani 1.00 d . . . C(34) C 1.3686(3) 0.4330(2) 0.1998(2) 0.0379(8) Uani 1.00 d . . . C(35) C 1.4423(4) 0.3267(4) 0.2705(3) 0.082(2) Uani 1.00 d . . . C(36) C 1.3711(5) 0.2534(3) 0.1294(4) 0.096(2) Uani 1.00 d . . . C(37) C 1.2993(6) 0.3732(4) 0.0242(3) 0.094(2) Uani 1.00 d . . . C(38) C 1.3090(5) 0.5159(3) 0.1005(3) 0.080(2) Uani 1.00 d . . . C(39) C 1.3985(5) 0.4852(3) 0.2536(3) 0.074(2) Uani 1.00 d . . . C(41) C 0.4321(5) 0.0609(3) 0.1512(4) 0.086(2) Uani 1.00 d . . . C(111) C 0.8375(3) 0.3771(2) 0.2921(2) 0.0316(7) Uani 1.00 d . . . C(112) C 0.8014(4) 0.4422(2) 0.2682(2) 0.0462(9) Uani 1.00 d . . . C(113) C 0.7671(5) 0.4939(2) 0.3095(2) 0.055(1) Uani 1.00 d . . . C(114) C 0.7716(4) 0.4809(3) 0.3762(2) 0.056(1) Uani 1.00 d . . . C(115) C 0.8098(4) 0.4174(3) 0.4009(2) 0.054(1) Uani 1.00 d . . . C(116) C 0.8415(4) 0.3649(2) 0.3600(2) 0.0415(8) Uani 1.00 d . . . C(121) C 0.8489(3) 0.1949(2) 0.2886(2) 0.0301(7) Uani 1.00 d . . . C(122) C 0.7246(4) 0.1976(2) 0.3019(2) 0.048(1) Uani 1.00 d . . . C(123) C 0.6734(4) 0.1426(3) 0.3344(3) 0.059(1) Uani 1.00 d . . . C(124) C 0.7450(5) 0.0853(3) 0.3529(2) 0.054(1) Uani 1.00 d . . . C(125) C 0.8661(5) 0.0818(3) 0.3392(3) 0.062(1) Uani 1.00 d . . . C(126) C 0.9176(4) 0.1365(2) 0.3065(2) 0.0470(10) Uani 1.00 d . . . H(1) H 0.5873 0.1439 0.0014 0.0563 Uiso 1.00 calc . . . H(2) H 0.6725 0.0799 -0.0088 0.0563 Uiso 1.00 calc . . . H(3) H 0.6030 0.1189 -0.0703 0.0563 Uiso 1.00 calc . . . H(4) H 0.8735 0.0468 -0.0195 0.0581 Uiso 1.00 calc . . . H(5) H 1.0104 0.0739 -0.0227 0.0581 Uiso 1.00 calc . . . H(6) H 0.9165 0.0663 -0.0879 0.0581 Uiso 1.00 calc . . . H(7) H 1.1353 0.1791 -0.0214 0.0477 Uiso 1.00 calc . . . H(8) H 1.1234 0.2578 -0.0396 0.0477 Uiso 1.00 calc . . . H(9) H 1.0950 0.2017 -0.0950 0.0477 Uiso 1.00 calc . . . H(10) H 0.9964 0.3498 -0.0145 0.0448 Uiso 1.00 calc . . . H(11) H 0.8559 0.3727 -0.0157 0.0448 Uiso 1.00 calc . . . H(12) H 0.9098 0.3575 -0.0822 0.0448 Uiso 1.00 calc . . . H(13) H 0.6601 0.3331 -0.0067 0.0553 Uiso 1.00 calc . . . H(14) H 0.5804 0.2662 0.0006 0.0553 Uiso 1.00 calc . . . H(15) H 0.5963 0.2946 -0.0700 0.0553 Uiso 1.00 calc . . . H(16) H 1.4034 0.3451 0.3067 0.0821 Uiso 1.00 calc . . . H(17) H 1.5314 0.3351 0.2783 0.0821 Uiso 1.00 calc . . . H(18) H 1.4271 0.2779 0.2670 0.0821 Uiso 1.00 calc . . . H(19) H 1.2965 0.2385 0.1026 0.0966 Uiso 1.00 calc . . . H(20) H 1.3815 0.2273 0.1703 0.0966 Uiso 1.00 calc . . . H(21) H 1.4428 0.2459 0.1067 0.0966 Uiso 1.00 calc . . . H(22) H 1.2320 0.4033 0.0069 0.0936 Uiso 1.00 calc . . . H(23) H 1.2766 0.3261 0.0136 0.0936 Uiso 1.00 calc . . . H(24) H 1.3738 0.3849 0.0049 0.0936 Uiso 1.00 calc . . . H(25) H 1.3864 0.5331 0.0879 0.0795 Uiso 1.00 calc . . . H(26) H 1.2791 0.5471 0.1318 0.0795 Uiso 1.00 calc . . . H(27) H 1.2474 0.5125 0.0620 0.0795 Uiso 1.00 calc . . . H(28) H 1.4879 0.4876 0.2655 0.0737 Uiso 1.00 calc . . . H(29) H 1.3594 0.4720 0.2914 0.0737 Uiso 1.00 calc . . . H(30) H 1.3675 0.5297 0.2381 0.0737 Uiso 1.00 calc . . . H(31) H 0.8006 0.4515 0.2212 0.0554 Uiso 1.00 calc . . . H(32) H 0.7417 0.5393 0.2915 0.0661 Uiso 1.00 calc . . . H(33) H 0.7493 0.5153 0.4060 0.0650 Uiso 1.00 calc . . . H(34) H 0.8145 0.4090 0.4477 0.0636 Uiso 1.00 calc . . . H(35) H 0.8663 0.3201 0.3777 0.0511 Uiso 1.00 calc . . . H(36) H 0.6732 0.2378 0.2879 0.0587 Uiso 1.00 calc . . . H(37) H 0.5881 0.1453 0.3442 0.0715 Uiso 1.00 calc . . . H(38) H 0.7098 0.0481 0.3762 0.0643 Uiso 1.00 calc . . . H(39) H 0.9153 0.0407 0.3502 0.0719 Uiso 1.00 calc . . . H(40) H 1.0031 0.1333 0.2975 0.0554 Uiso 1.00 calc . . . H(41) H 0.4556 0.0125 0.1564 0.0913 Uiso 1.00 calc . . . H(42) H 0.5062 0.0857 0.1434 0.0913 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) 0.0207(1) 0.0263(2) 0.0249(2) 0.00190(9) 0.0031(1) -0.00172(8) Ru(2) 0.0203(1) 0.0261(2) 0.0227(2) 0.00074(8) 0.0035(1) -0.00006(8) Fe(1) 0.0223(2) 0.0240(2) 0.0216(2) 0.0008(2) 0.0005(2) 0.0002(1) Fe(2) 0.0204(2) 0.0234(2) 0.0269(2) 0.0002(2) 0.0013(2) 0.0004(2) Cl(1) 0.192(2) 0.072(1) 0.0678(9) -0.018(1) -0.022(1) -0.0075(8) Cl(2) 0.203(2) 0.104(1) 0.0601(8) -0.060(2) -0.007(1) 0.0061(9) O(01) 0.072(2) 0.045(2) 0.068(2) 0.019(2) -0.002(2) 0.025(2) O(02) 0.035(1) 0.045(2) 0.047(1) -0.014(1) 0.012(1) -0.007(1) O(03) 0.043(2) 0.053(2) 0.099(3) 0.025(2) -0.008(2) -0.008(2) O(04) 0.059(2) 0.052(2) 0.085(2) 0.030(2) 0.006(2) 0.016(2) O(05) 0.050(2) 0.044(2) 0.035(1) -0.008(1) 0.008(1) -0.013(1) O(06) 0.054(2) 0.055(2) 0.049(2) 0.007(1) -0.010(1) 0.018(1) C(1) 0.026(1) 0.029(2) 0.023(1) 0.004(1) 0.006(1) 0.002(1) C(01) 0.033(2) 0.036(2) 0.032(2) -0.001(1) 0.004(1) 0.001(1) C(2) 0.022(1) 0.028(2) 0.024(1) 0.004(1) 0.007(1) 0.002(1) C(02) 0.025(2) 0.030(2) 0.032(2) 0.001(1) 0.001(1) 0.001(1) C(03) 0.029(2) 0.040(2) 0.050(2) 0.001(2) 0.002(2) -0.009(2) C(04) 0.037(2) 0.034(2) 0.041(2) 0.002(1) 0.006(2) -0.001(1) C(05) 0.025(2) 0.033(2) 0.033(2) 0.000(1) 0.001(1) -0.002(1) C(06) 0.030(2) 0.037(2) 0.031(2) -0.005(1) 0.005(1) 0.002(1) C(11) 0.024(1) 0.034(2) 0.025(1) 0.000(1) 0.005(1) -0.005(1) C(12) 0.022(1) 0.034(2) 0.028(1) -0.002(1) 0.008(1) -0.003(1) C(20) 0.038(2) 0.041(2) 0.026(2) -0.010(2) -0.007(1) 0.002(1) C(21) 0.047(2) 0.031(2) 0.024(1) -0.001(1) -0.002(1) -0.004(1) C(22) 0.035(2) 0.038(2) 0.021(2) 0.000(1) 0.006(1) 0.000(1) C(23) 0.038(2) 0.032(2) 0.021(1) 0.001(1) -0.001(1) 0.004(1) C(24) 0.034(2) 0.044(2) 0.023(1) 0.003(1) -0.005(1) 0.004(1) C(25) 0.052(2) 0.072(3) 0.042(2) -0.030(2) -0.005(2) -0.003(2) C(26) 0.092(4) 0.037(2) 0.044(2) 0.006(2) 0.007(2) -0.009(2) C(27) 0.038(2) 0.065(3) 0.043(2) 0.004(2) 0.017(2) -0.002(2) C(28) 0.064(3) 0.033(2) 0.037(2) -0.001(2) 0.001(2) 0.008(1) C(29) 0.041(2) 0.081(4) 0.041(2) 0.023(2) -0.004(2) 0.010(2) C(30) 0.019(1) 0.056(2) 0.048(2) 0.002(2) 0.000(1) 0.019(2) C(31) 0.025(2) 0.035(2) 0.082(3) 0.001(1) 0.027(2) -0.007(2) C(32) 0.026(2) 0.074(3) 0.035(2) -0.019(2) 0.009(2) -0.006(2) C(33) 0.023(2) 0.044(2) 0.053(2) -0.005(1) 0.006(2) 0.018(2) C(34) 0.022(1) 0.043(2) 0.047(2) -0.007(1) 0.001(1) -0.006(2) C(35) 0.034(2) 0.124(5) 0.087(4) 0.015(3) 0.002(2) 0.062(4) C(36) 0.059(3) 0.043(3) 0.198(7) 0.005(2) 0.054(4) -0.024(4) C(37) 0.064(3) 0.182(7) 0.040(3) -0.047(4) 0.025(3) -0.027(3) C(38) 0.052(3) 0.066(4) 0.118(5) -0.007(3) 0.002(3) 0.050(3) C(39) 0.053(3) 0.096(4) 0.073(3) -0.034(3) 0.014(3) -0.040(3) C(41) 0.056(3) 0.046(3) 0.160(6) -0.008(2) 0.032(4) 0.027(3) C(111) 0.026(2) 0.036(2) 0.034(2) -0.002(1) 0.007(1) -0.007(1) C(112) 0.060(2) 0.038(2) 0.041(2) 0.009(2) 0.007(2) -0.012(2) C(113) 0.059(3) 0.045(2) 0.059(3) 0.015(2) 0.001(2) -0.020(2) C(114) 0.051(2) 0.066(3) 0.054(2) 0.000(2) 0.015(2) -0.036(2) C(115) 0.055(2) 0.070(3) 0.040(2) -0.011(2) 0.017(2) -0.022(2) C(116) 0.045(2) 0.048(2) 0.032(2) -0.004(2) 0.008(2) -0.010(2) C(121) 0.030(2) 0.036(2) 0.026(2) -0.004(1) 0.008(1) -0.004(1) C(122) 0.036(2) 0.051(2) 0.061(3) -0.003(2) 0.024(2) -0.004(2) C(123) 0.054(3) 0.066(3) 0.063(3) -0.022(2) 0.034(2) -0.012(2) C(124) 0.072(3) 0.054(3) 0.037(2) -0.031(2) 0.014(2) 0.003(2) C(125) 0.055(3) 0.048(3) 0.082(3) -0.016(2) 0.006(2) 0.025(2) C(126) 0.035(2) 0.039(2) 0.068(3) -0.007(2) 0.010(2) 0.015(2) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SHELXS86 _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(1) Ru(2) 2.6032(3) . . yes Ru(1) Fe(1) 2.6548(5) . . yes Ru(1) C(1) 2.033(3) . . yes Ru(1) C(02) 2.008(3) . . yes Ru(1) C(03) 1.883(4) . . yes Ru(1) C(11) 2.037(3) . . yes Ru(1) C(12) 2.247(3) . . yes Ru(2) Fe(2) 2.6700(5) . . yes Ru(2) C(2) 2.034(3) . . yes Ru(2) C(05) 2.005(3) . . yes Ru(2) C(06) 1.886(3) . . yes Ru(2) C(11) 2.236(3) . . yes Ru(2) C(12) 2.033(3) . . yes Fe(1) C(1) 1.893(3) . . yes Fe(1) C(01) 1.764(4) . . yes Fe(1) C(02) 2.003(4) . . yes Fe(1) C(20) 2.128(3) . . yes Fe(1) C(21) 2.099(3) . . yes Fe(1) C(22) 2.101(4) . . yes Fe(1) C(23) 2.117(3) . . yes Fe(1) C(24) 2.141(3) . . yes Fe(2) C(2) 1.891(3) . . yes Fe(2) C(04) 1.759(4) . . yes Fe(2) C(05) 2.007(4) . . yes Fe(2) C(30) 2.144(3) . . yes Fe(2) C(31) 2.132(4) . . yes Fe(2) C(32) 2.094(4) . . yes Fe(2) C(33) 2.094(4) . . yes Fe(2) C(34) 2.116(3) . . yes Cl(1) C(41) 1.727(7) . . yes Cl(2) C(41) 1.734(8) . . yes O(01) C(01) 1.146(5) . . yes O(02) C(02) 1.173(4) . . yes O(03) C(03) 1.155(5) . . yes O(04) C(04) 1.145(5) . . yes O(05) C(05) 1.171(4) . . yes O(06) C(06) 1.145(4) . . yes C(1) C(2) 1.314(4) . . yes C(11) C(12) 1.350(5) . . yes C(11) C(111) 1.470(5) . . yes C(12) C(121) 1.474(5) . . yes C(20) C(21) 1.418(5) . . yes C(20) C(24) 1.434(6) . . yes C(20) C(25) 1.495(6) . . yes C(21) C(22) 1.431(5) . . yes C(21) C(26) 1.500(6) . . yes C(22) C(23) 1.440(5) . . yes C(22) C(27) 1.487(6) . . yes C(23) C(24) 1.414(5) . . yes C(23) C(28) 1.491(5) . . yes C(24) C(29) 1.494(6) . . yes C(30) C(31) 1.421(6) . . yes C(30) C(34) 1.409(6) . . yes C(30) C(35) 1.489(7) . . yes C(31) C(32) 1.422(6) . . yes C(31) C(36) 1.497(7) . . yes C(32) C(33) 1.417(6) . . yes C(32) C(37) 1.500(7) . . yes C(33) C(34) 1.415(5) . . yes C(33) C(38) 1.506(7) . . yes C(34) C(39) 1.494(7) . . yes C(111) C(112) 1.387(5) . . yes C(111) C(116) 1.400(5) . . yes C(112) C(113) 1.385(6) . . yes C(113) C(114) 1.377(7) . . yes C(114) C(115) 1.370(7) . . yes C(115) C(116) 1.382(6) . . yes C(121) C(122) 1.395(6) . . yes C(121) C(126) 1.371(5) . . yes C(122) C(123) 1.400(7) . . yes C(123) C(124) 1.373(7) . . yes C(124) C(125) 1.365(7) . . yes C(125) C(126) 1.401(7) . . 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 Ru(2) Ru(1) Fe(1) 102.29(1) . . . yes Ru(2) Ru(1) C(1) 66.37(8) . . . yes Ru(2) Ru(1) C(02) 124.03(9) . . . yes Ru(2) Ru(1) C(03) 140.8(1) . . . yes Ru(2) Ru(1) C(11) 56.02(9) . . . yes Ru(2) Ru(1) C(12) 48.88(8) . . . yes Fe(1) Ru(1) C(1) 45.26(9) . . . yes Fe(1) Ru(1) C(02) 48.5(1) . . . yes Fe(1) Ru(1) C(03) 113.2(1) . . . yes Fe(1) Ru(1) C(11) 151.78(9) . . . yes Fe(1) Ru(1) C(12) 116.59(9) . . . yes C(1) Ru(1) C(02) 92.3(1) . . . yes C(1) Ru(1) C(03) 131.1(2) . . . yes C(1) Ru(1) C(11) 121.8(1) . . . yes C(1) Ru(1) C(12) 106.7(1) . . . yes C(02) Ru(1) C(03) 92.8(1) . . . yes C(02) Ru(1) C(11) 125.0(1) . . . yes C(02) Ru(1) C(12) 97.1(1) . . . yes C(03) Ru(1) C(11) 93.6(2) . . . yes C(03) Ru(1) C(12) 120.8(2) . . . yes C(11) Ru(1) C(12) 36.3(1) . . . yes Ru(1) Ru(2) Fe(2) 101.24(1) . . . yes Ru(1) Ru(2) C(2) 67.49(8) . . . yes Ru(1) Ru(2) C(05) 120.87(9) . . . yes Ru(1) Ru(2) C(06) 144.9(1) . . . yes Ru(1) Ru(2) C(11) 49.07(8) . . . yes Ru(1) Ru(2) C(12) 56.37(8) . . . yes Fe(2) Ru(2) C(2) 44.92(8) . . . yes Fe(2) Ru(2) C(05) 48.3(1) . . . yes Fe(2) Ru(2) C(06) 111.1(1) . . . yes Fe(2) Ru(2) C(11) 116.50(9) . . . yes Fe(2) Ru(2) C(12) 151.61(9) . . . yes C(2) Ru(2) C(05) 91.9(1) . . . yes C(2) Ru(2) C(06) 129.3(1) . . . yes C(2) Ru(2) C(11) 109.0(1) . . . yes C(2) Ru(2) C(12) 122.9(1) . . . yes C(05) Ru(2) C(06) 91.5(1) . . . yes C(05) Ru(2) C(11) 95.1(1) . . . yes C(05) Ru(2) C(12) 124.3(1) . . . yes C(06) Ru(2) C(11) 121.0(1) . . . yes C(06) Ru(2) C(12) 95.6(1) . . . yes C(11) Ru(2) C(12) 36.5(1) . . . yes Ru(1) Fe(1) C(1) 49.72(10) . . . yes Ru(1) Fe(1) C(01) 99.6(1) . . . yes Ru(1) Fe(1) C(02) 48.64(9) . . . yes Ru(1) Fe(1) C(20) 130.1(1) . . . yes Ru(1) Fe(1) C(21) 168.15(10) . . . yes Ru(1) Fe(1) C(22) 138.74(9) . . . yes Ru(1) Fe(1) C(23) 105.94(9) . . . yes Ru(1) Fe(1) C(24) 102.5(1) . . . yes C(1) Fe(1) C(01) 91.6(1) . . . yes C(1) Fe(1) C(02) 96.8(1) . . . yes C(1) Fe(1) C(20) 156.9(1) . . . yes C(1) Fe(1) C(21) 136.5(1) . . . yes C(1) Fe(1) C(22) 99.4(1) . . . yes C(1) Fe(1) C(23) 91.4(1) . . . yes C(1) Fe(1) C(24) 119.2(1) . . . yes C(01) Fe(1) C(02) 87.9(2) . . . yes C(01) Fe(1) C(20) 110.0(2) . . . yes C(01) Fe(1) C(21) 90.7(1) . . . yes C(01) Fe(1) C(22) 109.0(2) . . . yes C(01) Fe(1) C(23) 148.7(2) . . . yes C(01) Fe(1) C(24) 149.1(2) . . . yes C(02) Fe(1) C(20) 92.4(1) . . . yes C(02) Fe(1) C(21) 126.7(1) . . . yes C(02) Fe(1) C(22) 156.2(1) . . . yes C(02) Fe(1) C(23) 122.6(1) . . . yes C(02) Fe(1) C(24) 90.8(1) . . . yes C(20) Fe(1) C(21) 39.2(1) . . . yes C(20) Fe(1) C(22) 66.4(1) . . . yes C(20) Fe(1) C(23) 65.9(1) . . . yes C(20) Fe(1) C(24) 39.3(1) . . . yes C(21) Fe(1) C(22) 39.9(1) . . . yes C(21) Fe(1) C(23) 66.4(1) . . . yes C(21) Fe(1) C(24) 65.7(1) . . . yes C(22) Fe(1) C(23) 39.9(1) . . . yes C(22) Fe(1) C(24) 66.0(1) . . . yes C(23) Fe(1) C(24) 38.8(1) . . . yes Ru(2) Fe(2) C(2) 49.44(10) . . . yes Ru(2) Fe(2) C(04) 100.1(1) . . . yes Ru(2) Fe(2) C(05) 48.23(9) . . . yes Ru(2) Fe(2) C(30) 104.5(1) . . . yes Ru(2) Fe(2) C(31) 106.1(1) . . . yes Ru(2) Fe(2) C(32) 137.3(1) . . . yes Ru(2) Fe(2) C(33) 169.56(10) . . . yes Ru(2) Fe(2) C(34) 132.3(1) . . . yes C(2) Fe(2) C(04) 89.7(1) . . . yes C(2) Fe(2) C(05) 96.2(1) . . . yes C(2) Fe(2) C(30) 124.5(1) . . . yes C(2) Fe(2) C(31) 95.3(1) . . . yes C(2) Fe(2) C(32) 100.1(1) . . . yes C(2) Fe(2) C(33) 135.3(1) . . . yes C(2) Fe(2) C(34) 160.8(1) . . . yes C(04) Fe(2) C(05) 90.8(2) . . . yes C(04) Fe(2) C(30) 145.6(2) . . . yes C(04) Fe(2) C(31) 149.3(2) . . . yes C(04) Fe(2) C(32) 110.0(2) . . . yes C(04) Fe(2) C(33) 89.6(2) . . . yes C(04) Fe(2) C(34) 107.2(2) . . . yes C(05) Fe(2) C(30) 88.1(1) . . . yes C(05) Fe(2) C(31) 118.6(2) . . . yes C(05) Fe(2) C(32) 153.4(1) . . . yes C(05) Fe(2) C(33) 128.5(1) . . . yes C(05) Fe(2) C(34) 92.5(1) . . . yes C(30) Fe(2) C(31) 38.8(2) . . . yes C(30) Fe(2) C(32) 65.4(1) . . . yes C(30) Fe(2) C(33) 65.1(1) . . . yes C(30) Fe(2) C(34) 38.6(2) . . . yes C(31) Fe(2) C(32) 39.3(2) . . . yes C(31) Fe(2) C(33) 65.8(2) . . . yes C(31) Fe(2) C(34) 65.6(1) . . . yes C(32) Fe(2) C(33) 39.5(2) . . . yes C(32) Fe(2) C(34) 66.1(1) . . . yes C(33) Fe(2) C(34) 39.3(1) . . . yes Ru(1) C(1) Fe(1) 85.0(1) . . . yes Ru(1) C(1) C(2) 100.8(2) . . . yes Fe(1) C(1) C(2) 174.1(3) . . . yes Fe(1) C(01) O(01) 179.0(3) . . . yes Ru(2) C(2) Fe(2) 85.6(1) . . . yes Ru(2) C(2) C(1) 98.6(2) . . . yes Fe(2) C(2) C(1) 173.0(3) . . . yes Ru(1) C(02) Fe(1) 82.9(1) . . . yes Ru(1) C(02) O(02) 140.5(3) . . . yes Fe(1) C(02) O(02) 136.5(3) . . . yes Ru(1) C(03) O(03) 174.8(3) . . . yes Fe(2) C(04) O(04) 175.9(4) . . . yes Ru(2) C(05) Fe(2) 83.4(1) . . . yes Ru(2) C(05) O(05) 140.4(3) . . . yes Fe(2) C(05) O(05) 136.1(3) . . . yes Ru(2) C(06) O(06) 175.4(3) . . . yes Ru(1) C(11) Ru(2) 74.9(1) . . . yes Ru(1) C(11) C(12) 80.3(2) . . . yes Ru(1) C(11) C(111) 139.8(2) . . . yes Ru(2) C(11) C(12) 63.5(2) . . . yes Ru(2) C(11) C(111) 131.0(2) . . . yes C(12) C(11) C(111) 135.9(3) . . . yes Ru(1) C(12) Ru(2) 74.8(1) . . . yes Ru(1) C(12) C(11) 63.4(2) . . . yes Ru(1) C(12) C(121) 129.9(2) . . . yes Ru(2) C(12) C(11) 80.0(2) . . . yes Ru(2) C(12) C(121) 140.9(2) . . . yes C(11) C(12) C(121) 135.7(3) . . . yes Fe(1) C(20) C(21) 69.3(2) . . . yes Fe(1) C(20) C(24) 70.9(2) . . . yes Fe(1) C(20) C(25) 129.8(3) . . . yes C(21) C(20) C(24) 107.6(3) . . . yes C(21) C(20) C(25) 126.2(4) . . . yes C(24) C(20) C(25) 126.0(4) . . . yes Fe(1) C(21) C(20) 71.5(2) . . . yes Fe(1) C(21) C(22) 70.1(2) . . . yes Fe(1) C(21) C(26) 127.9(3) . . . yes C(20) C(21) C(22) 108.7(3) . . . yes C(20) C(21) C(26) 125.9(4) . . . yes C(22) C(21) C(26) 125.2(4) . . . yes Fe(1) C(22) C(21) 70.0(2) . . . yes Fe(1) C(22) C(23) 70.7(2) . . . yes Fe(1) C(22) C(27) 127.1(3) . . . yes C(21) C(22) C(23) 107.1(3) . . . yes C(21) C(22) C(27) 125.7(3) . . . yes C(23) C(22) C(27) 127.2(3) . . . yes Fe(1) C(23) C(22) 69.4(2) . . . yes Fe(1) C(23) C(24) 71.5(2) . . . yes Fe(1) C(23) C(28) 126.7(2) . . . yes C(22) C(23) C(24) 108.2(3) . . . yes C(22) C(23) C(28) 125.2(3) . . . yes C(24) C(23) C(28) 126.6(3) . . . yes Fe(1) C(24) C(20) 69.9(2) . . . yes Fe(1) C(24) C(23) 69.7(2) . . . yes Fe(1) C(24) C(29) 130.4(3) . . . yes C(20) C(24) C(23) 108.4(3) . . . yes C(20) C(24) C(29) 125.5(4) . . . yes C(23) C(24) C(29) 125.9(4) . . . yes Fe(2) C(30) C(31) 70.1(2) . . . yes Fe(2) C(30) C(34) 69.6(2) . . . yes Fe(2) C(30) C(35) 130.6(3) . . . yes C(31) C(30) C(34) 108.8(3) . . . yes C(31) C(30) C(35) 125.7(4) . . . yes C(34) C(30) C(35) 125.3(4) . . . yes Fe(2) C(31) C(30) 71.1(2) . . . yes Fe(2) C(31) C(32) 68.9(2) . . . yes Fe(2) C(31) C(36) 126.5(3) . . . yes C(30) C(31) C(32) 107.3(4) . . . yes C(30) C(31) C(36) 127.7(5) . . . yes C(32) C(31) C(36) 124.9(5) . . . yes Fe(2) C(32) C(31) 71.8(2) . . . yes Fe(2) C(32) C(33) 70.2(2) . . . yes Fe(2) C(32) C(37) 129.3(3) . . . yes C(31) C(32) C(33) 107.9(3) . . . yes C(31) C(32) C(37) 126.9(5) . . . yes C(33) C(32) C(37) 124.7(5) . . . yes Fe(2) C(33) C(32) 70.2(2) . . . yes Fe(2) C(33) C(34) 71.2(2) . . . yes Fe(2) C(33) C(38) 127.6(3) . . . yes C(32) C(33) C(34) 108.4(3) . . . yes C(32) C(33) C(38) 126.2(4) . . . yes C(34) C(33) C(38) 125.3(4) . . . yes Fe(2) C(34) C(30) 71.8(2) . . . yes Fe(2) C(34) C(33) 69.5(2) . . . yes Fe(2) C(34) C(39) 129.8(3) . . . yes C(30) C(34) C(33) 107.6(3) . . . yes C(30) C(34) C(39) 124.3(4) . . . yes C(33) C(34) C(39) 127.6(4) . . . yes Cl(1) C(41) Cl(2) 110.2(3) . . . yes C(11) C(111) C(112) 122.1(3) . . . yes C(11) C(111) C(116) 119.7(3) . . . yes C(112) C(111) C(116) 118.1(3) . . . yes C(111) C(112) C(113) 121.8(4) . . . yes C(112) C(113) C(114) 119.2(4) . . . yes C(113) C(114) C(115) 119.9(4) . . . yes C(114) C(115) C(116) 121.5(4) . . . yes C(111) C(116) C(115) 119.5(4) . . . yes C(12) C(121) C(122) 119.1(3) . . . yes C(12) C(121) C(126) 122.6(3) . . . yes C(122) C(121) C(126) 118.3(4) . . . yes C(121) C(122) C(123) 120.4(4) . . . yes C(122) C(123) C(124) 120.2(4) . . . yes C(123) C(124) C(125) 119.8(5) . . . yes C(124) C(125) C(126) 120.3(4) . . . yes C(121) C(126) C(125) 121.0(4) . . . 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 # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 109.4(3) . . . . 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 Ru(1) Ru(2) 2.6032(3) . . ? Ru(1) Fe(1) 2.6548(5) . . ? Ru(2) Fe(2) 2.6700(5) . . ? Cl(1) O(01) 3.550(4) . 1_455 ? Cl(2) O(06) 3.415(4) . 1_455 ? Cl(2) O(04) 3.571(4) . 2_645 ? Cl(2) O(05) 3.591(3) . 2_645 ? O(01) C(39) 3.235(7) . 2_745 ? O(02) C(36) 3.523(6) . 1_455 ? O(03) C(31) 3.268(5) . 1_455 ? O(03) C(32) 3.270(5) . 1_455 ? O(03) C(30) 3.427(5) . 1_455 ? O(03) C(33) 3.428(5) . 1_455 ? O(03) C(34) 3.543(5) . 1_455 ? O(04) C(124) 3.367(6) . 2_655 ? O(05) C(41) 3.277(6) . 2_655 ? O(05) C(25) 3.471(5) . 4_555 ? O(06) C(23) 3.233(4) . 4_555 ? O(06) C(24) 3.297(4) . 4_555 ? O(06) C(28) 3.370(5) . 4_555 ? O(06) C(29) 3.442(6) . 4_555 ? C(37) C(124) 3.553(7) . 4_554 ? C(41) C(113) 3.474(7) . 2_645 ? #------------------------------------------------------------------------------ #===END data_compound_3 _database_code_CSD 218934 _audit_creation_date 'Sat Jul 5 23:50:46 2003' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C62.40 H58.50 Fe2 O9.85 Ru2 ' _chemical_formula_moiety 'C62.40 H58.50 Fe2 O9.85 Ru2 ' _chemical_formula_weight 1279.88 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 9.4754(6) _cell_length_b 25.543(2) _cell_length_c 24.493(2) _cell_angle_alpha 90 _cell_angle_beta 94.693(2) _cell_angle_gamma 90 _cell_volume 5908.3(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 26163 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 213.2 #------------------------------------------------------------------------------ _exptl_crystal_description unknown _exptl_crystal_colour unknown _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.439 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.038 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.812 _exptl_absorpt_correction_T_max 0.901 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_ambient_temperature 213(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-IV Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 29677 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.49 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 #------------------------------------------------------------------------------ # 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 12677 _reflns_number_gt 4613 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0816 _refine_ls_wR_factor_ref 0.2133 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4613 _refine_ls_number_parameters 669 _refine_ls_goodness_of_fit_ref 0.788 _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 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.58 _refine_diff_density_min -0.90 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) ; 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) ; Fe Fe 0.346 0.844 ;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(1) Ru 0.40339(9) 0.12125(4) 0.69322(3) 0.0374(2) Uani 1.00 d . . . Ru(2) Ru 0.53825(9) 0.06754(3) 0.78608(3) 0.0352(2) Uani 1.00 d . . . Fe(1) Fe 0.1734(2) 0.09722(6) 0.62865(6) 0.0420(4) Uani 1.00 d . . . Fe(2) Fe 0.5860(2) -0.08855(6) 0.81980(7) 0.0471(4) Uani 1.00 d . . . O(01) O 0.3159(7) 0.0875(3) 0.7615(3) 0.036(2) Uani 1.00 d . . . O(02) O 0.0099(8) 0.0622(4) 0.7177(3) 0.068(2) Uani 1.00 d . . . O(03) O 0.1928(7) 0.2056(3) 0.6668(3) 0.049(2) Uani 1.00 d . . . O(04) O 0.3764(9) 0.0126(4) 0.6456(3) 0.073(3) Uani 1.00 d . . . O(05) O 0.5756(8) 0.1639(4) 0.6057(3) 0.062(2) Uani 1.00 d . . . O(06) O 0.6756(8) 0.0104(3) 0.6947(3) 0.059(2) Uani 1.00 d . . . O(07) O 0.8244(8) 0.0650(3) 0.8456(4) 0.064(2) Uani 1.00 d . . . O(08) O 0.861(1) -0.0575(4) 0.7854(4) 0.088(3) Uani 1.00 d . . . O(09) O 0.678(1) -0.0894(5) 0.9360(4) 0.109(4) Uani 1.00 d . . . O(51) O 0.121(3) -0.141(1) 0.599(1) 0.2454(1) Uiso 0.85 d P . . C(01) C 0.354(1) 0.1092(4) 0.8113(4) 0.037(2) Uani 1.00 d . . . C(1) C 0.439(1) 0.0158(4) 0.8470(4) 0.035(2) Uani 1.00 d . . . C(2) C 0.507(1) -0.0206(4) 0.8293(4) 0.040(3) Uani 1.00 d . . . C(02) C 0.080(1) 0.0775(5) 0.6838(5) 0.052(3) Uani 1.00 d . . . C(03) C 0.234(1) 0.1622(4) 0.6639(4) 0.036(2) Uani 1.00 d . . . C(04) C 0.331(1) 0.0565(5) 0.6507(4) 0.050(3) Uani 1.00 d . . . C(05) C 0.510(1) 0.1470(5) 0.6396(4) 0.045(3) Uani 1.00 d . . . C(06) C 0.620(1) 0.0317(5) 0.7284(5) 0.052(3) Uani 1.00 d . . . C(07) C 0.7125(9) 0.0665(4) 0.8220(5) 0.044(3) Uani 1.00 d . . . C(08) C 0.749(1) -0.0686(5) 0.7992(5) 0.063(3) Uani 1.00 d . . . C(09) C 0.643(1) -0.0894(5) 0.8896(6) 0.069(4) Uani 1.00 d . . . C(11) C 0.526(1) 0.1532(4) 0.7598(4) 0.037(3) Uani 1.00 d . . . C(12) C 0.4599(10) 0.1481(4) 0.8110(4) 0.032(2) Uani 1.00 d . . . C(21) C 0.3288(9) 0.0398(4) 0.8757(4) 0.033(2) Uani 1.00 d . . . C(22) C 0.2867(9) 0.0888(4) 0.8600(4) 0.032(2) Uani 1.00 d . . . C(30) C 0.168(1) 0.1335(6) 0.5491(5) 0.070(4) Uani 1.00 d . . . C(31) C 0.029(1) 0.1342(5) 0.5684(5) 0.048(3) Uani 1.00 d . . . C(32) C -0.009(1) 0.0803(5) 0.5757(4) 0.049(3) Uani 1.00 d . . . C(33) C 0.105(1) 0.0476(5) 0.5613(5) 0.059(3) Uani 1.00 d . . . C(34) C 0.215(1) 0.0804(6) 0.5467(5) 0.057(3) Uani 1.00 d . . . C(35) C 0.246(1) 0.1813(7) 0.5332(5) 0.088(5) Uani 1.00 d . . . C(36) C -0.060(1) 0.1809(6) 0.5758(6) 0.079(4) Uani 1.00 d . . . C(37) C -0.153(1) 0.0621(6) 0.5914(5) 0.084(5) Uani 1.00 d . . . C(38) C 0.108(2) -0.0099(6) 0.5630(5) 0.089(5) Uani 1.00 d . . . C(39) C 0.348(2) 0.0615(8) 0.5231(5) 0.103(6) Uani 1.00 d . . . C(40) C 0.520(1) -0.1673(5) 0.8248(6) 0.064(4) Uani 1.00 d . . . C(41) C 0.590(1) -0.1599(5) 0.7771(5) 0.056(3) Uani 1.00 d . . . C(42) C 0.512(1) -0.1212(5) 0.7440(5) 0.056(3) Uani 1.00 d . . . C(43) C 0.395(1) -0.1067(5) 0.7719(6) 0.067(4) Uani 1.00 d . . . C(44) C 0.402(1) -0.1340(5) 0.8215(6) 0.068(4) Uani 1.00 d . . . C(45) C 0.561(2) -0.2070(6) 0.8690(7) 0.105(6) Uani 1.00 d . . . C(46) C 0.720(1) -0.1897(5) 0.7615(6) 0.074(4) Uani 1.00 d . . . C(47) C 0.543(2) -0.1086(6) 0.6859(5) 0.081(4) Uani 1.00 d . . . C(48) C 0.276(1) -0.0704(6) 0.7486(6) 0.089(5) Uani 1.00 d . . . C(49) C 0.290(2) -0.1314(6) 0.8632(7) 0.098(5) Uani 1.00 d . . . C(51) C -0.091(4) -0.126(2) 0.625(1) 0.2105(2) Uiso 0.85 d P . . C(52) C -0.007(5) -0.162(2) 0.606(2) 0.2819(3) Uiso 0.85 d P . . C(53) C 0.247(4) -0.163(2) 0.585(2) 0.2359(2) Uiso 0.85 d P . . C(54) C 0.332(3) -0.128(1) 0.549(1) 0.1403(1) Uiso 0.85 d P . . C(111) C 0.6506(10) 0.1877(4) 0.7566(4) 0.036(2) Uani 1.00 d . . . C(112) C 0.651(1) 0.2391(4) 0.7713(5) 0.051(3) Uani 1.00 d . . . C(113) C 0.766(1) 0.2722(4) 0.7655(5) 0.058(3) Uani 1.00 d . . . C(114) C 0.884(1) 0.2517(5) 0.7429(6) 0.063(4) Uani 1.00 d . . . C(115) C 0.887(1) 0.1999(5) 0.7259(5) 0.055(3) Uani 1.00 d . . . C(116) C 0.774(1) 0.1689(4) 0.7332(5) 0.049(3) Uani 1.00 d . . . C(121) C 0.495(1) 0.1782(4) 0.8629(4) 0.038(2) Uani 1.00 d . . . C(122) C 0.410(1) 0.2212(4) 0.8737(5) 0.048(3) Uani 1.00 d . . . C(123) C 0.432(1) 0.2488(5) 0.9222(6) 0.065(4) Uani 1.00 d . . . C(124) C 0.537(2) 0.2349(6) 0.9613(5) 0.071(4) Uani 1.00 d . . . C(125) C 0.620(2) 0.1924(5) 0.9527(5) 0.072(4) Uani 1.00 d . . . C(126) C 0.600(1) 0.1650(5) 0.9030(4) 0.052(3) Uani 1.00 d . . . C(211) C 0.264(1) 0.0067(4) 0.9157(4) 0.037(2) Uani 1.00 d . . . C(212) C 0.351(1) -0.0194(5) 0.9549(5) 0.054(3) Uani 1.00 d . . . C(213) C 0.299(2) -0.0520(5) 0.9934(5) 0.067(4) Uani 1.00 d . . . C(214) C 0.156(2) -0.0603(6) 0.9915(6) 0.074(4) Uani 1.00 d . . . C(215) C 0.068(1) -0.0364(6) 0.9531(7) 0.076(4) Uani 1.00 d . . . C(216) C 0.119(1) -0.0022(5) 0.9144(5) 0.054(3) Uani 1.00 d . . . C(221) C 0.184(1) 0.1232(4) 0.8855(4) 0.039(2) Uani 1.00 d . . . C(222) C 0.193(1) 0.1297(4) 0.9427(5) 0.047(3) Uani 1.00 d . . . C(223) C 0.104(1) 0.1643(5) 0.9667(5) 0.061(3) Uani 1.00 d . . . C(224) C 0.007(1) 0.1934(5) 0.9339(6) 0.067(4) Uani 1.00 d . . . C(225) C -0.002(1) 0.1885(5) 0.8787(6) 0.062(4) Uani 1.00 d . . . C(226) C 0.085(1) 0.1530(5) 0.8536(5) 0.052(3) Uani 1.00 d . . . H(1) H 0.3456 0.1739 0.5353 0.0875 Uiso 1.00 calc . . . H(2) H 0.2283 0.2093 0.5578 0.0875 Uiso 1.00 calc . . . H(3) H 0.2139 0.1910 0.4965 0.0875 Uiso 1.00 calc . . . H(4) H -0.0011 0.2103 0.5861 0.0786 Uiso 1.00 calc . . . H(5) H -0.1222 0.1740 0.6042 0.0786 Uiso 1.00 calc . . . H(6) H -0.1159 0.1884 0.5423 0.0786 Uiso 1.00 calc . . . H(7) H -0.1856 0.0854 0.6186 0.0838 Uiso 1.00 calc . . . H(8) H -0.1457 0.0274 0.6059 0.0838 Uiso 1.00 calc . . . H(9) H -0.2195 0.0626 0.5595 0.0838 Uiso 1.00 calc . . . H(10) H 0.0479 -0.0222 0.5897 0.0890 Uiso 1.00 calc . . . H(11) H 0.2037 -0.0213 0.5726 0.0890 Uiso 1.00 calc . . . H(12) H 0.0762 -0.0234 0.5276 0.0890 Uiso 1.00 calc . . . H(13) H 0.3986 0.0382 0.5487 0.1034 Uiso 1.00 calc . . . H(14) H 0.4075 0.0908 0.5162 0.1034 Uiso 1.00 calc . . . H(15) H 0.3239 0.0431 0.4894 0.1034 Uiso 1.00 calc . . . H(16) H 0.5586 -0.1909 0.9043 0.1053 Uiso 1.00 calc . . . H(17) H 0.6524 -0.2206 0.8645 0.1053 Uiso 1.00 calc . . . H(18) H 0.4922 -0.2353 0.8662 0.1053 Uiso 1.00 calc . . . H(19) H 0.7188 -0.2245 0.7764 0.0737 Uiso 1.00 calc . . . H(20) H 0.8040 -0.1719 0.7759 0.0737 Uiso 1.00 calc . . . H(21) H 0.7188 -0.1916 0.7223 0.0737 Uiso 1.00 calc . . . H(22) H 0.6421 -0.1030 0.6844 0.0811 Uiso 1.00 calc . . . H(23) H 0.4915 -0.0777 0.6739 0.0811 Uiso 1.00 calc . . . H(24) H 0.5127 -0.1374 0.6625 0.0811 Uiso 1.00 calc . . . H(25) H 0.3137 -0.0458 0.7240 0.0888 Uiso 1.00 calc . . . H(26) H 0.2376 -0.0519 0.7781 0.0888 Uiso 1.00 calc . . . H(27) H 0.2033 -0.0908 0.7293 0.0888 Uiso 1.00 calc . . . H(28) H 0.2416 -0.0987 0.8598 0.0977 Uiso 1.00 calc . . . H(29) H 0.3368 -0.1345 0.8996 0.0977 Uiso 1.00 calc . . . H(30) H 0.2248 -0.1597 0.8568 0.0977 Uiso 1.00 calc . . . H(31) H 0.5661 0.2525 0.7862 0.0635 Uiso 1.00 calc . . . H(32) H 0.7660 0.3086 0.7775 0.0686 Uiso 1.00 calc . . . H(33) H 0.9643 0.2747 0.7389 0.0759 Uiso 1.00 calc . . . H(34) H 0.9693 0.1863 0.7082 0.0704 Uiso 1.00 calc . . . H(35) H 0.7761 0.1323 0.7214 0.0591 Uiso 1.00 calc . . . H(36) H 0.3363 0.2321 0.8463 0.0582 Uiso 1.00 calc . . . H(37) H 0.3710 0.2778 0.9294 0.0747 Uiso 1.00 calc . . . H(38) H 0.5515 0.2551 0.9949 0.0820 Uiso 1.00 calc . . . H(39) H 0.6925 0.1811 0.9804 0.0830 Uiso 1.00 calc . . . H(40) H 0.6614 0.1356 0.8957 0.0623 Uiso 1.00 calc . . . H(41) H 0.4529 -0.0146 0.9551 0.0646 Uiso 1.00 calc . . . H(42) H 0.3615 -0.0690 1.0213 0.0799 Uiso 1.00 calc . . . H(43) H 0.1127 -0.0833 1.0174 0.0899 Uiso 1.00 calc . . . H(44) H -0.0337 -0.0430 0.9533 0.0884 Uiso 1.00 calc . . . H(45) H 0.0527 0.0152 0.8876 0.0632 Uiso 1.00 calc . . . H(46) H 0.2628 0.1095 0.9654 0.0551 Uiso 1.00 calc . . . H(47) H 0.1108 0.1670 1.0070 0.0766 Uiso 1.00 calc . . . H(48) H -0.0539 0.2172 0.9512 0.0826 Uiso 1.00 calc . . . H(49) H -0.0674 0.2100 0.8564 0.0721 Uiso 1.00 calc . . . H(50) H 0.0782 0.1488 0.8143 0.0635 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) 0.0342(4) 0.0442(5) 0.0342(4) -0.0002(4) 0.0052(4) 0.0035(4) Ru(2) 0.0337(4) 0.0356(5) 0.0368(5) 0.0018(4) 0.0056(4) 0.0020(4) Fe(1) 0.0401(8) 0.0485(10) 0.0372(9) -0.0001(8) 0.0016(7) 0.0033(8) Fe(2) 0.0471(9) 0.0382(9) 0.056(1) 0.0078(8) 0.0010(8) -0.0018(8) O(01) 0.037(4) 0.040(4) 0.030(4) -0.008(3) -0.004(3) -0.008(3) O(02) 0.051(5) 0.092(7) 0.061(5) -0.014(5) 0.004(4) 0.010(5) O(03) 0.037(4) 0.037(5) 0.075(6) 0.001(4) 0.011(4) 0.005(4) O(04) 0.085(7) 0.062(6) 0.070(6) 0.024(5) -0.013(5) -0.024(5) O(05) 0.044(5) 0.095(7) 0.051(5) 0.005(5) 0.021(4) 0.018(5) O(06) 0.056(5) 0.073(6) 0.048(5) 0.015(5) 0.009(4) -0.002(4) O(07) 0.037(4) 0.068(6) 0.085(6) 0.006(4) -0.005(4) -0.002(5) O(08) 0.064(6) 0.098(8) 0.105(8) 0.020(6) 0.019(6) 0.010(6) O(09) 0.133(10) 0.127(10) 0.061(6) 0.033(8) -0.022(7) 0.020(7) C(01) 0.037(5) 0.038(6) 0.037(6) 0.009(5) 0.004(5) 0.003(5) C(1) 0.042(6) 0.024(5) 0.038(6) 0.002(5) 0.001(5) -0.005(5) C(2) 0.045(6) 0.039(6) 0.036(6) -0.005(5) 0.009(5) 0.002(5) C(02) 0.054(7) 0.058(9) 0.045(7) -0.011(6) 0.006(6) 0.002(6) C(03) 0.032(5) 0.043(7) 0.035(6) -0.006(5) 0.005(5) 0.003(5) C(04) 0.059(7) 0.061(9) 0.029(6) 0.007(7) -0.006(5) 0.012(6) C(05) 0.037(6) 0.065(8) 0.032(6) 0.012(6) -0.002(5) -0.004(6) C(06) 0.060(8) 0.041(7) 0.055(8) -0.007(6) 0.007(6) 0.001(6) C(07) 0.013(4) 0.039(6) 0.084(8) 0.008(5) 0.021(5) 0.015(6) C(08) 0.061(8) 0.062(8) 0.068(9) 0.006(7) 0.021(7) -0.018(7) C(09) 0.068(9) 0.062(9) 0.075(10) 0.014(7) -0.013(8) 0.002(8) C(11) 0.040(6) 0.039(6) 0.032(6) 0.016(5) 0.006(5) 0.020(5) C(12) 0.032(5) 0.022(5) 0.043(6) -0.004(4) 0.007(5) -0.008(5) C(21) 0.030(5) 0.036(6) 0.033(5) 0.006(5) 0.004(4) 0.008(5) C(22) 0.031(5) 0.036(6) 0.029(5) -0.005(5) 0.009(4) -0.011(5) C(30) 0.052(8) 0.11(1) 0.050(8) 0.002(8) -0.008(6) 0.036(8) C(31) 0.044(6) 0.051(8) 0.047(7) -0.003(6) -0.006(5) 0.001(6) C(32) 0.060(7) 0.047(8) 0.040(6) 0.005(6) -0.002(6) -0.006(5) C(33) 0.092(10) 0.045(7) 0.037(6) -0.007(7) -0.016(7) -0.016(6) C(34) 0.054(7) 0.08(1) 0.036(6) -0.007(7) 0.003(6) 0.010(6) C(35) 0.068(9) 0.14(1) 0.059(9) -0.014(10) 0.007(7) 0.045(9) C(36) 0.061(8) 0.10(1) 0.071(9) 0.015(8) -0.020(7) 0.003(9) C(37) 0.064(9) 0.12(1) 0.063(9) -0.040(9) 0.000(7) 0.017(9) C(38) 0.11(1) 0.10(1) 0.057(9) 0.004(10) -0.041(8) -0.025(8) C(39) 0.10(1) 0.17(2) 0.043(8) 0.02(1) 0.024(8) -0.020(10) C(40) 0.063(8) 0.046(8) 0.09(1) 0.009(7) 0.021(8) -0.003(7) C(41) 0.056(8) 0.046(7) 0.068(9) 0.007(6) 0.018(7) -0.008(6) C(42) 0.063(8) 0.032(6) 0.069(8) 0.006(6) -0.012(7) 0.005(6) C(43) 0.051(7) 0.039(7) 0.11(1) 0.003(6) -0.021(8) -0.037(8) C(44) 0.067(9) 0.045(8) 0.09(1) -0.006(7) 0.012(9) -0.014(8) C(45) 0.18(2) 0.045(9) 0.10(1) 0.02(1) 0.06(1) 0.002(8) C(46) 0.077(9) 0.060(9) 0.09(1) 0.012(7) 0.016(8) 0.001(8) C(47) 0.12(1) 0.08(1) 0.047(8) 0.019(9) -0.001(8) -0.007(7) C(48) 0.074(9) 0.069(10) 0.12(1) 0.037(8) -0.030(9) -0.045(9) C(49) 0.11(1) 0.050(9) 0.14(1) -0.020(8) 0.06(1) -0.021(9) C(111) 0.033(5) 0.047(7) 0.030(5) 0.001(5) 0.008(4) 0.012(5) C(112) 0.048(7) 0.036(7) 0.069(8) -0.010(6) 0.005(6) 0.008(6) C(113) 0.051(7) 0.034(7) 0.086(10) -0.007(6) -0.008(7) 0.004(6) C(114) 0.038(6) 0.072(10) 0.079(9) -0.019(7) 0.001(6) 0.031(8) C(115) 0.051(7) 0.063(9) 0.052(7) -0.018(7) 0.003(6) 0.004(6) C(116) 0.037(6) 0.048(7) 0.063(8) 0.010(6) 0.016(6) 0.009(6) C(121) 0.031(5) 0.040(6) 0.041(6) -0.004(5) -0.004(5) 0.008(5) C(122) 0.057(7) 0.038(7) 0.049(7) 0.008(6) 0.003(6) -0.003(5) C(123) 0.071(9) 0.056(8) 0.072(9) -0.001(7) 0.029(8) -0.030(7) C(124) 0.10(1) 0.060(9) 0.054(8) 0.000(8) -0.002(8) -0.021(7) C(125) 0.09(1) 0.059(9) 0.062(9) 0.006(8) -0.011(8) -0.014(7) C(126) 0.054(7) 0.060(8) 0.039(6) 0.023(6) -0.005(6) -0.007(6) C(211) 0.041(6) 0.026(6) 0.045(6) 0.003(5) 0.008(5) -0.002(5) C(212) 0.071(8) 0.040(7) 0.051(7) -0.013(6) 0.013(6) 0.008(6) C(213) 0.082(10) 0.053(9) 0.068(9) 0.004(7) 0.009(8) 0.021(7) C(214) 0.09(1) 0.062(10) 0.072(9) -0.002(9) 0.038(9) 0.011(8) C(215) 0.061(9) 0.064(10) 0.11(1) -0.004(7) 0.034(9) 0.012(9) C(216) 0.051(7) 0.055(8) 0.058(8) 0.008(6) 0.015(6) 0.024(6) C(221) 0.050(6) 0.039(6) 0.031(5) -0.004(5) 0.015(5) -0.004(5) C(222) 0.043(6) 0.042(7) 0.057(7) 0.012(5) 0.010(6) 0.022(6) C(223) 0.064(8) 0.063(9) 0.059(8) 0.007(7) 0.018(7) 0.000(7) C(224) 0.067(9) 0.062(9) 0.078(10) 0.020(7) 0.040(8) 0.001(8) C(225) 0.040(7) 0.072(9) 0.074(9) 0.024(6) 0.003(7) 0.001(8) C(226) 0.045(7) 0.061(8) 0.050(7) 0.010(6) 0.004(6) 0.006(6) #------------------------------------------------------------------------------ _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR88 _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(1) Ru(2) 2.866(1) . . yes Ru(1) Fe(1) 2.658(2) . . yes Ru(1) O(01) 2.111(6) . . yes Ru(1) C(03) 2.002(10) . . yes Ru(1) C(04) 2.04(1) . . yes Ru(1) C(05) 1.84(1) . . yes Ru(1) C(11) 2.087(9) . . yes Ru(2) O(01) 2.203(6) . . yes Ru(2) C(01) 2.173(10) . . yes Ru(2) C(1) 2.254(10) . . yes Ru(2) C(2) 2.52(1) . . yes Ru(2) C(06) 1.90(1) . . yes Ru(2) C(07) 1.806(9) . . yes Ru(2) C(11) 2.283(10) . . yes Ru(2) C(12) 2.288(9) . . yes Fe(1) C(02) 1.75(1) . . yes Fe(1) C(03) 1.94(1) . . yes Fe(1) C(04) 1.86(1) . . yes Fe(1) C(30) 2.15(1) . . yes Fe(1) C(31) 2.15(1) . . yes Fe(1) C(32) 2.12(1) . . yes Fe(1) C(33) 2.14(1) . . yes Fe(1) C(34) 2.12(1) . . yes Fe(2) C(2) 1.91(1) . . yes Fe(2) C(08) 1.74(1) . . yes Fe(2) C(09) 1.75(1) . . yes Fe(2) C(40) 2.11(1) . . yes Fe(2) C(41) 2.10(1) . . yes Fe(2) C(42) 2.10(1) . . yes Fe(2) C(43) 2.13(1) . . yes Fe(2) C(44) 2.10(1) . . yes O(01) C(01) 1.36(1) . . yes O(02) C(02) 1.17(1) . . yes O(03) C(03) 1.18(1) . . yes O(04) C(04) 1.21(2) . . yes O(05) C(05) 1.16(1) . . yes O(06) C(06) 1.15(1) . . yes O(07) C(07) 1.17(1) . . yes O(08) C(08) 1.17(2) . . yes O(09) C(09) 1.16(2) . . yes O(51) C(52) 1.36(6) . . yes O(51) C(53) 1.40(5) . . yes C(01) C(12) 1.41(1) . . yes C(01) C(22) 1.49(1) . . yes C(1) C(2) 1.23(1) . . yes C(1) C(21) 1.44(1) . . yes C(11) C(12) 1.45(1) . . yes C(11) C(111) 1.48(1) . . yes C(12) C(121) 1.50(1) . . yes C(21) C(22) 1.36(1) . . yes C(21) C(211) 1.47(1) . . yes C(22) C(221) 1.49(1) . . yes C(30) C(31) 1.44(2) . . yes C(30) C(34) 1.43(2) . . yes C(30) C(35) 1.49(2) . . yes C(31) C(32) 1.44(2) . . yes C(31) C(36) 1.48(2) . . yes C(32) C(33) 1.43(2) . . yes C(32) C(37) 1.52(2) . . yes C(33) C(34) 1.41(2) . . yes C(33) C(38) 1.47(2) . . yes C(34) C(39) 1.51(2) . . yes C(40) C(41) 1.40(2) . . yes C(40) C(44) 1.40(2) . . yes C(40) C(45) 1.51(2) . . yes C(41) C(42) 1.44(2) . . yes C(41) C(46) 1.52(2) . . yes C(42) C(43) 1.40(2) . . yes C(42) C(47) 1.51(2) . . yes C(43) C(44) 1.40(2) . . yes C(43) C(48) 1.53(2) . . yes C(44) C(49) 1.53(2) . . yes C(51) C(52) 1.32(6) . . yes C(53) C(54) 1.52(5) . . yes C(111) C(112) 1.36(2) . . yes C(111) C(116) 1.43(1) . . yes C(112) C(113) 1.40(2) . . yes C(113) C(114) 1.39(2) . . yes C(114) C(115) 1.39(2) . . yes C(115) C(116) 1.35(2) . . yes C(121) C(122) 1.40(2) . . yes C(121) C(126) 1.38(1) . . yes C(122) C(123) 1.38(2) . . yes C(123) C(124) 1.37(2) . . yes C(124) C(125) 1.37(2) . . yes C(125) C(126) 1.40(2) . . yes C(211) C(212) 1.39(2) . . yes C(211) C(216) 1.39(2) . . yes C(212) C(213) 1.38(2) . . yes C(213) C(214) 1.38(2) . . yes C(214) C(215) 1.35(2) . . yes C(215) C(216) 1.41(2) . . yes C(221) C(222) 1.41(1) . . yes C(221) C(226) 1.40(1) . . yes C(222) C(223) 1.39(2) . . yes C(223) C(224) 1.38(2) . . yes C(224) C(225) 1.35(2) . . yes C(225) C(226) 1.40(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 Ru(2) Ru(1) Fe(1) 130.72(5) . . . yes Ru(2) Ru(1) O(01) 49.7(2) . . . yes Ru(2) Ru(1) C(03) 145.9(3) . . . yes Ru(2) Ru(1) C(04) 97.3(3) . . . yes Ru(2) Ru(1) C(05) 120.1(3) . . . yes Ru(2) Ru(1) C(11) 52.0(3) . . . yes Fe(1) Ru(1) O(01) 91.2(2) . . . yes Fe(1) Ru(1) C(03) 46.5(3) . . . yes Fe(1) Ru(1) C(04) 44.3(3) . . . yes Fe(1) Ru(1) C(05) 97.4(3) . . . yes Fe(1) Ru(1) C(11) 158.5(3) . . . yes O(01) Ru(1) C(03) 98.2(3) . . . yes O(01) Ru(1) C(04) 86.4(4) . . . yes O(01) Ru(1) C(05) 169.9(4) . . . yes O(01) Ru(1) C(11) 76.7(3) . . . yes C(03) Ru(1) C(04) 90.8(4) . . . yes C(03) Ru(1) C(05) 91.6(4) . . . yes C(03) Ru(1) C(11) 117.0(4) . . . yes C(04) Ru(1) C(05) 96.1(5) . . . yes C(04) Ru(1) C(11) 149.0(4) . . . yes C(05) Ru(1) C(11) 96.7(4) . . . yes Ru(1) Ru(2) O(01) 47.0(2) . . . yes Ru(1) Ru(2) C(01) 71.1(3) . . . yes Ru(1) Ru(2) C(1) 128.5(2) . . . yes Ru(1) Ru(2) C(2) 134.6(2) . . . yes Ru(1) Ru(2) C(06) 79.8(4) . . . yes Ru(1) Ru(2) C(07) 136.4(4) . . . yes Ru(1) Ru(2) C(11) 46.1(2) . . . yes Ru(1) Ru(2) C(12) 69.4(2) . . . yes O(01) Ru(2) C(01) 36.3(3) . . . yes O(01) Ru(2) C(1) 82.8(3) . . . yes O(01) Ru(2) C(2) 100.3(3) . . . yes O(01) Ru(2) C(06) 110.3(4) . . . yes O(01) Ru(2) C(07) 162.2(4) . . . yes O(01) Ru(2) C(11) 71.0(3) . . . yes O(01) Ru(2) C(12) 62.7(3) . . . yes C(01) Ru(2) C(1) 73.2(4) . . . yes C(01) Ru(2) C(2) 101.2(4) . . . yes C(01) Ru(2) C(06) 146.3(4) . . . yes C(01) Ru(2) C(07) 126.2(4) . . . yes C(01) Ru(2) C(11) 65.6(4) . . . yes C(01) Ru(2) C(12) 36.8(3) . . . yes C(1) Ru(2) C(2) 29.2(3) . . . yes C(1) Ru(2) C(06) 115.3(4) . . . yes C(1) Ru(2) C(07) 94.8(4) . . . yes C(1) Ru(2) C(11) 137.2(4) . . . yes C(1) Ru(2) C(12) 100.9(3) . . . yes C(2) Ru(2) C(06) 87.2(4) . . . yes C(2) Ru(2) C(07) 85.2(4) . . . yes C(2) Ru(2) C(11) 166.4(3) . . . yes C(2) Ru(2) C(12) 129.9(3) . . . yes C(06) Ru(2) C(07) 86.8(5) . . . yes C(06) Ru(2) C(11) 105.5(4) . . . yes C(06) Ru(2) C(12) 142.4(4) . . . yes C(07) Ru(2) C(11) 100.2(4) . . . yes C(07) Ru(2) C(12) 100.8(4) . . . yes C(11) Ru(2) C(12) 37.0(3) . . . yes Ru(1) Fe(1) C(02) 92.7(4) . . . yes Ru(1) Fe(1) C(03) 48.6(3) . . . yes Ru(1) Fe(1) C(04) 50.0(4) . . . yes Ru(1) Fe(1) C(30) 113.2(4) . . . yes Ru(1) Fe(1) C(31) 138.8(3) . . . yes Ru(1) Fe(1) C(32) 178.2(3) . . . yes Ru(1) Fe(1) C(33) 141.2(4) . . . yes Ru(1) Fe(1) C(34) 113.8(3) . . . yes C(02) Fe(1) C(03) 93.0(5) . . . yes C(02) Fe(1) C(04) 93.3(5) . . . yes C(02) Fe(1) C(30) 148.1(5) . . . yes C(02) Fe(1) C(31) 109.0(5) . . . yes C(02) Fe(1) C(32) 88.7(5) . . . yes C(02) Fe(1) C(33) 106.5(5) . . . yes C(02) Fe(1) C(34) 144.9(5) . . . yes C(03) Fe(1) C(04) 98.6(5) . . . yes C(03) Fe(1) C(30) 91.0(5) . . . yes C(03) Fe(1) C(31) 94.4(4) . . . yes C(03) Fe(1) C(32) 130.1(4) . . . yes C(03) Fe(1) C(33) 155.8(4) . . . yes C(03) Fe(1) C(34) 121.7(5) . . . yes C(04) Fe(1) C(30) 117.4(5) . . . yes C(04) Fe(1) C(31) 153.5(5) . . . yes C(04) Fe(1) C(32) 131.1(5) . . . yes C(04) Fe(1) C(33) 94.5(5) . . . yes C(04) Fe(1) C(34) 87.4(5) . . . yes C(30) Fe(1) C(31) 39.1(5) . . . yes C(30) Fe(1) C(32) 65.1(5) . . . yes C(30) Fe(1) C(33) 64.9(5) . . . yes C(30) Fe(1) C(34) 39.0(6) . . . yes C(31) Fe(1) C(32) 39.4(4) . . . yes C(31) Fe(1) C(33) 66.1(5) . . . yes C(31) Fe(1) C(34) 66.1(5) . . . yes C(32) Fe(1) C(33) 39.2(5) . . . yes C(32) Fe(1) C(34) 65.4(4) . . . yes C(33) Fe(1) C(34) 38.6(5) . . . yes C(2) Fe(2) C(08) 97.7(5) . . . yes C(2) Fe(2) C(09) 89.1(5) . . . yes C(2) Fe(2) C(40) 137.6(5) . . . yes C(2) Fe(2) C(41) 150.5(4) . . . yes C(2) Fe(2) C(42) 111.2(4) . . . yes C(2) Fe(2) C(43) 86.7(4) . . . yes C(2) Fe(2) C(44) 99.6(5) . . . yes C(08) Fe(2) C(09) 94.4(6) . . . yes C(08) Fe(2) C(40) 124.6(6) . . . yes C(08) Fe(2) C(41) 93.3(6) . . . yes C(08) Fe(2) C(42) 95.8(5) . . . yes C(08) Fe(2) C(43) 129.7(6) . . . yes C(08) Fe(2) C(44) 157.9(6) . . . yes C(09) Fe(2) C(40) 90.0(6) . . . yes C(09) Fe(2) C(41) 117.3(6) . . . yes C(09) Fe(2) C(42) 155.7(6) . . . yes C(09) Fe(2) C(43) 135.8(6) . . . yes C(09) Fe(2) C(44) 99.5(6) . . . yes C(40) Fe(2) C(41) 38.8(5) . . . yes C(40) Fe(2) C(42) 66.1(5) . . . yes C(40) Fe(2) C(43) 65.4(5) . . . yes C(40) Fe(2) C(44) 39.0(5) . . . yes C(41) Fe(2) C(42) 40.2(5) . . . yes C(41) Fe(2) C(43) 65.5(5) . . . yes C(41) Fe(2) C(44) 65.1(5) . . . yes C(42) Fe(2) C(43) 38.6(5) . . . yes C(42) Fe(2) C(44) 65.1(5) . . . yes C(43) Fe(2) C(44) 38.7(6) . . . yes Ru(1) O(01) Ru(2) 83.2(2) . . . yes Ru(1) O(01) C(01) 116.7(6) . . . yes Ru(2) O(01) C(01) 70.7(5) . . . yes C(52) O(51) C(53) 131(3) . . . yes Ru(2) C(01) O(01) 73.0(5) . . . yes Ru(2) C(01) C(12) 76.1(6) . . . yes Ru(2) C(01) C(22) 117.7(7) . . . yes O(01) C(01) C(12) 114.8(9) . . . yes O(01) C(01) C(22) 118.2(8) . . . yes C(12) C(01) C(22) 127.0(9) . . . yes Ru(2) C(1) C(2) 87.3(7) . . . yes Ru(2) C(1) C(21) 115.5(7) . . . yes C(2) C(1) C(21) 155(1) . . . yes Ru(2) C(2) Fe(2) 134.5(5) . . . yes Ru(2) C(2) C(1) 63.5(6) . . . yes Fe(2) C(2) C(1) 162.0(9) . . . yes Fe(1) C(02) O(02) 174.2(10) . . . yes Ru(1) C(03) Fe(1) 84.9(4) . . . yes Ru(1) C(03) O(03) 136.8(8) . . . yes Fe(1) C(03) O(03) 138.3(8) . . . yes Ru(1) C(04) Fe(1) 85.7(5) . . . yes Ru(1) C(04) O(04) 133.9(9) . . . yes Fe(1) C(04) O(04) 140.4(9) . . . yes Ru(1) C(05) O(05) 178(1) . . . yes Ru(2) C(06) O(06) 176.8(10) . . . yes Ru(2) C(07) O(07) 178.8(10) . . . yes Fe(2) C(08) O(08) 176(1) . . . yes Fe(2) C(09) O(09) 178(1) . . . yes Ru(1) C(11) Ru(2) 81.8(3) . . . yes Ru(1) C(11) C(12) 113.0(6) . . . yes Ru(1) C(11) C(111) 125.8(7) . . . yes Ru(2) C(11) C(12) 71.7(5) . . . yes Ru(2) C(11) C(111) 124.1(7) . . . yes C(12) C(11) C(111) 120.0(8) . . . yes Ru(2) C(12) C(01) 67.2(5) . . . yes Ru(2) C(12) C(11) 71.3(5) . . . yes Ru(2) C(12) C(121) 129.3(7) . . . yes C(01) C(12) C(11) 115.0(8) . . . yes C(01) C(12) C(121) 117.6(9) . . . yes C(11) C(12) C(121) 127.4(8) . . . yes C(1) C(21) C(22) 117.4(9) . . . yes C(1) C(21) C(211) 116.1(9) . . . yes C(22) C(21) C(211) 126.3(9) . . . yes C(01) C(22) C(21) 114.3(8) . . . yes C(01) C(22) C(221) 118.1(8) . . . yes C(21) C(22) C(221) 127.6(9) . . . yes Fe(1) C(30) C(31) 70.2(7) . . . yes Fe(1) C(30) C(34) 69.2(7) . . . yes Fe(1) C(30) C(35) 127.8(9) . . . yes C(31) C(30) C(34) 108(1) . . . yes C(31) C(30) C(35) 124(1) . . . yes C(34) C(30) C(35) 127(1) . . . yes Fe(1) C(31) C(30) 70.7(7) . . . yes Fe(1) C(31) C(32) 69.3(6) . . . yes Fe(1) C(31) C(36) 127.4(8) . . . yes C(30) C(31) C(32) 106(1) . . . yes C(30) C(31) C(36) 126(1) . . . yes C(32) C(31) C(36) 127(1) . . . yes Fe(1) C(32) C(31) 71.3(6) . . . yes Fe(1) C(32) C(33) 71.1(7) . . . yes Fe(1) C(32) C(37) 127.6(8) . . . yes C(31) C(32) C(33) 108(1) . . . yes C(31) C(32) C(37) 124(1) . . . yes C(33) C(32) C(37) 126(1) . . . yes Fe(1) C(33) C(32) 69.7(6) . . . yes Fe(1) C(33) C(34) 69.9(7) . . . yes Fe(1) C(33) C(38) 124.4(8) . . . yes C(32) C(33) C(34) 107(1) . . . yes C(32) C(33) C(38) 126(1) . . . yes C(34) C(33) C(38) 125(1) . . . yes Fe(1) C(34) C(30) 71.8(7) . . . yes Fe(1) C(34) C(33) 71.4(7) . . . yes Fe(1) C(34) C(39) 130.7(8) . . . yes C(30) C(34) C(33) 108(1) . . . yes C(30) C(34) C(39) 126(1) . . . yes C(33) C(34) C(39) 124(1) . . . yes Fe(2) C(40) C(41) 70.2(7) . . . yes Fe(2) C(40) C(44) 70.0(7) . . . yes Fe(2) C(40) C(45) 128.6(10) . . . yes C(41) C(40) C(44) 107(1) . . . yes C(41) C(40) C(45) 125(1) . . . yes C(44) C(40) C(45) 127(1) . . . yes Fe(2) C(41) C(40) 70.9(7) . . . yes Fe(2) C(41) C(42) 70.0(7) . . . yes Fe(2) C(41) C(46) 127.2(8) . . . yes C(40) C(41) C(42) 107(1) . . . yes C(40) C(41) C(46) 125(1) . . . yes C(42) C(41) C(46) 126(1) . . . yes Fe(2) C(42) C(41) 69.9(7) . . . yes Fe(2) C(42) C(43) 71.6(8) . . . yes Fe(2) C(42) C(47) 132.0(9) . . . yes C(41) C(42) C(43) 107(1) . . . yes C(41) C(42) C(47) 122(1) . . . yes C(43) C(42) C(47) 128(1) . . . yes Fe(2) C(43) C(42) 69.8(7) . . . yes Fe(2) C(43) C(44) 69.6(8) . . . yes Fe(2) C(43) C(48) 129.8(9) . . . yes C(42) C(43) C(44) 107(1) . . . yes C(42) C(43) C(48) 124(1) . . . yes C(44) C(43) C(48) 127(1) . . . yes Fe(2) C(44) C(40) 71.0(8) . . . yes Fe(2) C(44) C(43) 71.8(8) . . . yes Fe(2) C(44) C(49) 127.5(10) . . . yes C(40) C(44) C(43) 109(1) . . . yes C(40) C(44) C(49) 125(1) . . . yes C(43) C(44) C(49) 124(1) . . . yes O(51) C(52) C(51) 108(4) . . . yes O(51) C(53) C(54) 114(3) . . . yes C(11) C(111) C(112) 122.8(9) . . . yes C(11) C(111) C(116) 120.4(9) . . . yes C(112) C(111) C(116) 116.7(10) . . . yes C(111) C(112) C(113) 122(1) . . . yes C(112) C(113) C(114) 118(1) . . . yes C(113) C(114) C(115) 121(1) . . . yes C(114) C(115) C(116) 118(1) . . . yes C(111) C(116) C(115) 122(1) . . . yes C(12) C(121) C(122) 118.0(8) . . . yes C(12) C(121) C(126) 125.0(9) . . . yes C(122) C(121) C(126) 116.8(10) . . . yes C(121) C(122) C(123) 120(1) . . . yes C(122) C(123) C(124) 121(1) . . . yes C(123) C(124) C(125) 119(1) . . . yes C(124) C(125) C(126) 119(1) . . . yes C(121) C(126) C(125) 122(1) . . . yes C(21) C(211) C(212) 118.8(9) . . . yes C(21) C(211) C(216) 123.0(9) . . . yes C(212) C(211) C(216) 118(1) . . . yes C(211) C(212) C(213) 122(1) . . . yes C(212) C(213) C(214) 118(1) . . . yes C(213) C(214) C(215) 120(1) . . . yes C(214) C(215) C(216) 121(1) . . . yes C(211) C(216) C(215) 118(1) . . . yes C(22) C(221) C(222) 120.0(9) . . . yes C(22) C(221) C(226) 121.3(9) . . . yes C(222) C(221) C(226) 118.4(10) . . . yes C(221) C(222) C(223) 120.5(10) . . . yes C(222) C(223) C(224) 119(1) . . . yes C(223) C(224) C(225) 121(1) . . . yes C(224) C(225) C(226) 120(1) . . . yes C(221) C(226) C(225) 119(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 Ru(1) Ru(2) 2.866(1) . . ? Ru(1) Fe(1) 2.658(2) . . ? Ru(2) C(2) 2.52(1) . . ? O(02) O(06) 3.44(1) . 1_455 ? O(02) C(116) 3.56(1) . 1_455 ? O(03) C(46) 3.27(2) . 2_656 ? O(03) C(115) 3.35(1) . 1_455 ? O(03) C(45) 3.40(2) . 2_656 ? O(06) C(37) 3.39(2) . 1_655 ? O(07) C(226) 3.33(1) . 1_655 ? O(07) C(216) 3.58(1) . 1_655 ? O(09) C(222) 3.28(1) . 3_657 ? O(09) C(223) 3.58(2) . 3_657 ? C(38) C(38) 3.60(3) . 3_556 ? C(41) C(112) 3.58(2) . 2_646 ? C(43) C(113) 3.54(2) . 2_646 ? C(44) C(113) 3.50(2) . 2_646 ? C(53) C(124) 3.56(4) . 2_646 ? C(212) C(212) 3.58(2) . 3_657 ? C(214) C(215) 3.59(2) . 3_557 ? C(215) C(215) 3.30(3) . 3_557 ? #------------------------------------------------------------------------------ #===END