#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060212.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060212 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C60.50 H56 Si Zr' _chemical_formula_weight 902.36 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.3585(1) _cell_length_b 12.4741(2) _cell_length_c 16.6548(3) _cell_angle_alpha 95.175(1) _cell_angle_beta 95.375(1) _cell_angle_gamma 113.504(1) _cell_volume 2321.16(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 68 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description Plates _exptl_crystal_colour Red _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 946 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.851 _exptl_absorpt_correction_T_max 0.962 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 15687 _diffrn_reflns_av_R_equivalents 0.0162 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 27.50 _reflns_number_total 10419 _reflns_number_gt 8874 _reflns_threshold_expression >2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.5751P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0026(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10419 _refine_ls_number_parameters 569 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0840 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr Zr 0.460957(14) 0.256828(13) 0.179897(9) 0.01922(5) Uani 1 1 d . . . Si Si 0.52560(4) 0.28075(4) -0.00798(3) 0.02532(10) Uani 1 1 d . . . C1 C 0.46888(15) 0.36719(14) 0.06202(10) 0.0232(3) Uani 1 1 d . . . C2 C 0.34834(15) 0.32830(14) 0.07994(10) 0.0229(3) Uani 1 1 d . . . C3 C 0.34757(15) 0.38927(14) 0.15520(10) 0.0228(3) Uani 1 1 d . . . H3A H 0.2794 0.3763 0.1816 0.027 Uiso 1 1 calc R . . C4 C 0.46570(15) 0.47345(14) 0.18518(10) 0.0229(3) Uani 1 1 d . . . C5 C 0.51284(16) 0.56191(15) 0.25575(10) 0.0258(3) Uani 1 1 d . . . C6 C 0.63233(17) 0.63409(16) 0.26572(11) 0.0314(4) Uani 1 1 d . . . H6A H 0.6658 0.6932 0.3120 0.038 Uiso 1 1 calc R . . C7 C 0.70738(17) 0.62294(16) 0.20884(13) 0.0337(4) Uani 1 1 d . . . H7A H 0.7892 0.6758 0.2174 0.040 Uiso 1 1 calc R . . C8 C 0.66468(16) 0.53814(15) 0.14220(12) 0.0297(4) Uani 1 1 d . . . H8A H 0.7167 0.5316 0.1054 0.036 Uiso 1 1 calc R . . C9 C 0.54170(15) 0.45943(14) 0.12815(10) 0.0236(3) Uani 1 1 d . . . C10 C 0.53362(15) 0.17705(15) 0.06521(10) 0.0236(3) Uani 1 1 d . . . C11 C 0.62403(15) 0.20455(15) 0.13463(10) 0.0237(3) Uani 1 1 d . . . C12 C 0.57910(15) 0.12547(14) 0.19075(10) 0.0241(3) Uani 1 1 d . . . H12A H 0.6205 0.1273 0.2422 0.029 Uiso 1 1 calc R . . C13 C 0.46208(15) 0.04257(14) 0.15819(10) 0.0240(3) Uani 1 1 d . . . C14 C 0.37892(17) -0.05796(15) 0.18825(11) 0.0282(4) Uani 1 1 d . . . C15 C 0.27383(17) -0.12563(15) 0.13799(12) 0.0330(4) Uani 1 1 d . . . H15A H 0.2174 -0.1929 0.1564 0.040 Uiso 1 1 calc R . . C16 C 0.24673(17) -0.09861(16) 0.05981(12) 0.0348(4) Uani 1 1 d . . . H16A H 0.1743 -0.1495 0.0265 0.042 Uiso 1 1 calc R . . C17 C 0.32266(16) -0.00085(15) 0.03133(11) 0.0294(4) Uani 1 1 d . . . H17A H 0.3020 0.0173 -0.0205 0.035 Uiso 1 1 calc R . . C18 C 0.43295(15) 0.07352(15) 0.08013(10) 0.0239(3) Uani 1 1 d . . . C19 C 0.27271(15) 0.14852(15) 0.23845(10) 0.0254(3) Uani 1 1 d . . . H19A H 0.2941 0.0897 0.2134 0.031 Uiso 1 1 calc R . . C20 C 0.35956(15) 0.23921(15) 0.29637(10) 0.0248(3) Uani 1 1 d . . . H20A H 0.3419 0.3022 0.3187 0.030 Uiso 1 1 calc R . . C21 C 0.47155(15) 0.23906(15) 0.32201(9) 0.0240(3) Uani 1 1 d . . . H21A H 0.4747 0.1706 0.3409 0.029 Uiso 1 1 calc R . . C22 C 0.57990(15) 0.33866(15) 0.32032(10) 0.0245(3) Uani 1 1 d . . . H22A H 0.5754 0.4043 0.2977 0.029 Uiso 1 1 calc R . . C23 C 0.69820(15) 0.34627(15) 0.35138(10) 0.0244(3) Uani 1 1 d . . . C24 C 0.79903(16) 0.45160(16) 0.35184(11) 0.0300(4) Uani 1 1 d . . . H24B H 0.7893 0.5167 0.3319 0.036 Uiso 1 1 calc R . . C25 C 0.91231(17) 0.46291(18) 0.38065(13) 0.0378(4) Uani 1 1 d . . . H25B H 0.9788 0.5356 0.3807 0.045 Uiso 1 1 calc R . . C26 C 0.92985(17) 0.36925(19) 0.40939(12) 0.0386(5) Uani 1 1 d . . . H26B H 1.0079 0.3766 0.4279 0.046 Uiso 1 1 calc R . . C27 C 0.83151(18) 0.26457(18) 0.41064(11) 0.0343(4) Uani 1 1 d . . . H27B H 0.8423 0.2000 0.4305 0.041 Uiso 1 1 calc R . . C28 C 0.71704(16) 0.25340(16) 0.38304(10) 0.0279(4) Uani 1 1 d . . . H28B H 0.6506 0.1818 0.3857 0.033 Uiso 1 1 calc R . . C29 C 0.15168(15) 0.13959(15) 0.21466(11) 0.0267(3) Uani 1 1 d . . . C30 C 0.10877(16) 0.21939(16) 0.24893(11) 0.0292(4) Uani 1 1 d . . . H30A H 0.1596 0.2824 0.2896 0.035 Uiso 1 1 calc R . . C31 C -0.00645(17) 0.20811(18) 0.22457(13) 0.0361(4) Uani 1 1 d . . . H31A H -0.0330 0.2638 0.2482 0.043 Uiso 1 1 calc R . . C32 C -0.08279(18) 0.1162(2) 0.16606(14) 0.0438(5) Uani 1 1 d . . . H32A H -0.1617 0.1081 0.1497 0.053 Uiso 1 1 calc R . . C33 C -0.04231(19) 0.0360(2) 0.13168(15) 0.0473(5) Uani 1 1 d . . . H33A H -0.0939 -0.0271 0.0913 0.057 Uiso 1 1 calc R . . C34 C 0.07239(17) 0.04704(17) 0.15566(13) 0.0367(4) Uani 1 1 d . . . H34A H 0.0980 -0.0092 0.1317 0.044 Uiso 1 1 calc R . . C35 C 0.23556(16) 0.24361(16) 0.02661(11) 0.0294(4) Uani 1 1 d . . . H35A H 0.1669 0.2339 0.0550 0.044 Uiso 1 1 calc R . . H35B H 0.2394 0.1670 0.0145 0.044 Uiso 1 1 calc R . . H35C H 0.2270 0.2749 -0.0244 0.044 Uiso 1 1 calc R . . C36 C 0.75008(15) 0.29720(16) 0.14620(11) 0.0293(4) Uani 1 1 d . . . H36A H 0.7913 0.2961 0.1991 0.044 Uiso 1 1 calc R . . H36B H 0.7491 0.3751 0.1443 0.044 Uiso 1 1 calc R . . H36C H 0.7918 0.2807 0.1027 0.044 Uiso 1 1 calc R . . C37 C 0.67083(18) 0.37279(18) -0.03956(12) 0.0362(4) Uani 1 1 d . . . H37A H 0.6956 0.3231 -0.0758 0.054 Uiso 1 1 calc R . . H37B H 0.7311 0.4090 0.0088 0.054 Uiso 1 1 calc R . . H37C H 0.6623 0.4348 -0.0683 0.054 Uiso 1 1 calc R . . C38 C 0.4226(2) 0.20129(19) -0.10390(11) 0.0370(4) Uani 1 1 d . . . H38A H 0.4589 0.1589 -0.1366 0.056 Uiso 1 1 calc R . . H38B H 0.4078 0.2584 -0.1350 0.056 Uiso 1 1 calc R . . H38C H 0.3470 0.1449 -0.0905 0.056 Uiso 1 1 calc R . . C39 C 0.43353(17) 0.56981(15) 0.31557(11) 0.0286(4) Uani 1 1 d . . . C40 C 0.32142(18) 0.56763(17) 0.29090(12) 0.0337(4) Uani 1 1 d . . . H40A H 0.2971 0.5668 0.2349 0.040 Uiso 1 1 calc R . . C41 C 0.2450(2) 0.5667(2) 0.34713(14) 0.0452(5) Uani 1 1 d . . . H41A H 0.1689 0.5648 0.3292 0.054 Uiso 1 1 calc R . . C42 C 0.2788(2) 0.5686(2) 0.42911(14) 0.0501(6) Uani 1 1 d . . . H42A H 0.2256 0.5662 0.4672 0.060 Uiso 1 1 calc R . . C43 C 0.3905(3) 0.57409(19) 0.45488(13) 0.0490(6) Uani 1 1 d . . . H43A H 0.4149 0.5773 0.5112 0.059 Uiso 1 1 calc R . . C44 C 0.4678(2) 0.57491(17) 0.39893(11) 0.0382(5) Uani 1 1 d . . . H44A H 0.5446 0.5790 0.4175 0.046 Uiso 1 1 calc R . . C45 C 0.40322(18) -0.08487(15) 0.27143(11) 0.0326(4) Uani 1 1 d . . . C46 C 0.5112(2) -0.08741(17) 0.30096(12) 0.0364(4) Uani 1 1 d . . . H46A H 0.5719 -0.0723 0.2670 0.044 Uiso 1 1 calc R . . C47 C 0.5316(2) -0.11189(19) 0.37979(13) 0.0463(5) Uani 1 1 d . . . H47A H 0.6051 -0.1150 0.3987 0.056 Uiso 1 1 calc R . . C48 C 0.4455(3) -0.1315(2) 0.43009(14) 0.0557(7) Uani 1 1 d . . . H48A H 0.4598 -0.1472 0.4839 0.067 Uiso 1 1 calc R . . C49 C 0.3381(3) -0.1283(2) 0.40233(15) 0.0590(7) Uani 1 1 d . . . H49A H 0.2790 -0.1413 0.4373 0.071 Uiso 1 1 calc R . . C50 C 0.3159(2) -0.10599(19) 0.32332(14) 0.0452(5) Uani 1 1 d . . . H50A H 0.2413 -0.1051 0.3045 0.054 Uiso 1 1 calc R . . C51 C 0.8492(2) 0.8416(2) 0.46509(16) 0.0607(7) Uani 1 1 d . . . C52 C 0.9058(3) 0.7708(2) 0.43941(19) 0.0683(8) Uani 1 1 d . . . H52A H 0.8979 0.7041 0.4657 0.082 Uiso 1 1 calc R . . C53 C 0.9732(3) 0.7957(3) 0.3765(2) 0.0794(9) Uani 1 1 d . . . H53A H 1.0126 0.7471 0.3610 0.095 Uiso 1 1 calc R . . C54 C 0.9838(3) 0.8873(3) 0.3370(2) 0.0831(10) Uani 1 1 d . . . H54A H 1.0298 0.9034 0.2935 0.100 Uiso 1 1 calc R . . C55 C 0.9277(3) 0.9576(3) 0.3598(3) 0.0902(12) Uani 1 1 d . . . H55A H 0.9339 1.0220 0.3314 0.108 Uiso 1 1 calc R . . C56 C 0.8621(3) 0.9358(2) 0.4238(2) 0.0687(8) Uani 1 1 d . . . H56A H 0.8252 0.9867 0.4396 0.082 Uiso 1 1 calc R . . C57 C 0.7761(3) 0.8147(4) 0.5333(2) 0.1075(15) Uani 1 1 d . . . H57A H 0.7434 0.8738 0.5425 0.161 Uiso 1 1 calc R . . H57B H 0.8264 0.8164 0.5829 0.161 Uiso 1 1 calc R . . H57C H 0.7106 0.7362 0.5190 0.161 Uiso 1 1 calc R . . C58 C 1.0120(3) 0.5275(5) 0.0846(4) 0.1134(16) Uani 1 1 d . . . C59 C 1.0244(3) 0.4276(4) 0.0490(4) 0.1183(19) Uani 1 1 d . . . H59A H 1.0400 0.3769 0.0830 0.142 Uiso 1 1 calc R . . C60 C 1.0144(3) 0.4014(4) -0.0338(4) 0.1156(18) Uani 1 1 d . . . H60A H 1.0256 0.3345 -0.0564 0.139 Uiso 1 1 calc R . . C61 C 1.0240(6) 0.5485(8) 0.1615(5) 0.110(3) Uani 0.50 1 d P . . H61A H 1.0126 0.6205 0.1772 0.164 Uiso 0.50 1 calc PR . . H61B H 1.1041 0.5592 0.1846 0.164 Uiso 0.50 1 calc PR . . H61C H 0.9645 0.4820 0.1823 0.164 Uiso 0.50 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr 0.01955(8) 0.02058(8) 0.01875(8) 0.00318(5) 0.00281(5) 0.00939(6) Si 0.0317(3) 0.0296(2) 0.0210(2) 0.00716(18) 0.00800(18) 0.0176(2) C1 0.0271(8) 0.0244(8) 0.0226(8) 0.0071(6) 0.0042(6) 0.0144(7) C2 0.0256(8) 0.0233(8) 0.0231(8) 0.0048(6) 0.0015(6) 0.0135(7) C3 0.0243(8) 0.0236(8) 0.0236(8) 0.0049(6) 0.0039(6) 0.0125(7) C4 0.0267(8) 0.0216(8) 0.0233(8) 0.0051(6) 0.0025(6) 0.0128(7) C5 0.0324(9) 0.0220(8) 0.0252(8) 0.0039(6) 0.0000(7) 0.0143(7) C6 0.0355(10) 0.0235(8) 0.0322(9) 0.0012(7) -0.0053(8) 0.0117(7) C7 0.0255(9) 0.0262(9) 0.0451(11) 0.0082(8) -0.0013(8) 0.0068(7) C8 0.0262(9) 0.0278(9) 0.0389(10) 0.0117(7) 0.0072(7) 0.0129(7) C9 0.0258(8) 0.0243(8) 0.0242(8) 0.0087(6) 0.0042(6) 0.0127(7) C10 0.0268(8) 0.0263(8) 0.0215(8) 0.0036(6) 0.0053(6) 0.0143(7) C11 0.0255(8) 0.0263(8) 0.0244(8) 0.0027(6) 0.0050(6) 0.0157(7) C12 0.0288(8) 0.0250(8) 0.0239(8) 0.0038(6) 0.0037(7) 0.0166(7) C13 0.0297(9) 0.0229(8) 0.0237(8) 0.0024(6) 0.0053(7) 0.0149(7) C14 0.0348(9) 0.0219(8) 0.0321(9) 0.0055(7) 0.0103(7) 0.0144(7) C15 0.0356(10) 0.0208(8) 0.0409(10) 0.0021(7) 0.0092(8) 0.0096(7) C16 0.0323(10) 0.0267(9) 0.0396(10) -0.0055(8) -0.0005(8) 0.0096(8) C17 0.0337(9) 0.0282(9) 0.0271(8) -0.0026(7) 0.0001(7) 0.0159(8) C18 0.0286(8) 0.0244(8) 0.0228(8) 0.0020(6) 0.0050(6) 0.0151(7) C19 0.0250(8) 0.0261(8) 0.0268(8) 0.0048(7) 0.0064(7) 0.0114(7) C20 0.0260(8) 0.0294(8) 0.0216(8) 0.0068(6) 0.0081(6) 0.0125(7) C21 0.0267(8) 0.0296(8) 0.0183(7) 0.0056(6) 0.0055(6) 0.0132(7) C22 0.0266(8) 0.0277(8) 0.0210(8) 0.0051(6) 0.0019(6) 0.0128(7) C23 0.0264(8) 0.0290(8) 0.0188(7) 0.0009(6) 0.0008(6) 0.0133(7) C24 0.0282(9) 0.0309(9) 0.0306(9) 0.0044(7) 0.0011(7) 0.0124(7) C25 0.0265(9) 0.0396(11) 0.0424(11) 0.0030(9) 0.0005(8) 0.0099(8) C26 0.0275(9) 0.0511(12) 0.0389(11) 0.0016(9) -0.0035(8) 0.0206(9) C27 0.0380(10) 0.0415(10) 0.0304(9) 0.0056(8) -0.0002(8) 0.0247(9) C28 0.0306(9) 0.0316(9) 0.0226(8) 0.0040(7) 0.0020(7) 0.0143(7) C29 0.0233(8) 0.0275(8) 0.0293(9) 0.0065(7) 0.0051(7) 0.0096(7) C30 0.0259(9) 0.0293(9) 0.0319(9) 0.0036(7) 0.0036(7) 0.0110(7) C31 0.0304(10) 0.0404(11) 0.0414(11) 0.0031(8) 0.0033(8) 0.0194(8) C32 0.0272(10) 0.0499(12) 0.0530(13) -0.0007(10) -0.0052(9) 0.0183(9) C33 0.0321(11) 0.0446(12) 0.0532(13) -0.0115(10) -0.0086(9) 0.0104(9) C34 0.0294(9) 0.0339(10) 0.0436(11) -0.0043(8) 0.0011(8) 0.0126(8) C35 0.0286(9) 0.0332(9) 0.0254(8) -0.0003(7) -0.0026(7) 0.0141(8) C36 0.0235(8) 0.0321(9) 0.0355(9) 0.0074(7) 0.0060(7) 0.0138(7) C37 0.0424(11) 0.0390(10) 0.0390(10) 0.0167(8) 0.0209(9) 0.0231(9) C38 0.0538(12) 0.0466(11) 0.0212(8) 0.0047(8) 0.0040(8) 0.0316(10) C39 0.0414(10) 0.0209(8) 0.0246(8) 0.0002(6) 0.0027(7) 0.0151(7) C40 0.0411(11) 0.0337(10) 0.0283(9) -0.0009(7) 0.0037(8) 0.0186(8) C41 0.0468(12) 0.0462(12) 0.0434(12) -0.0059(9) 0.0118(10) 0.0214(10) C42 0.0709(16) 0.0412(12) 0.0406(12) 0.0018(9) 0.0258(11) 0.0225(12) C43 0.0880(19) 0.0421(12) 0.0254(10) 0.0038(8) 0.0113(11) 0.0352(12) C44 0.0595(13) 0.0339(10) 0.0264(9) 0.0011(7) 0.0006(9) 0.0265(10) C45 0.0469(11) 0.0202(8) 0.0328(9) 0.0074(7) 0.0124(8) 0.0136(8) C46 0.0523(12) 0.0298(9) 0.0303(9) 0.0070(7) 0.0070(9) 0.0193(9) C47 0.0683(15) 0.0349(11) 0.0353(11) 0.0083(8) 0.0012(10) 0.0214(11) C48 0.093(2) 0.0406(12) 0.0313(11) 0.0137(9) 0.0141(12) 0.0229(13) C49 0.087(2) 0.0481(14) 0.0462(13) 0.0202(11) 0.0362(14) 0.0236(14) C50 0.0564(14) 0.0371(11) 0.0476(12) 0.0184(9) 0.0242(11) 0.0188(10) C51 0.0538(15) 0.0588(16) 0.0463(14) 0.0049(12) -0.0091(11) 0.0030(12) C52 0.076(2) 0.0493(15) 0.0674(18) 0.0167(13) -0.0154(15) 0.0169(14) C53 0.075(2) 0.0673(19) 0.090(2) -0.0003(18) 0.0018(18) 0.0270(17) C54 0.068(2) 0.085(2) 0.077(2) 0.0222(18) 0.0123(17) 0.0079(18) C55 0.071(2) 0.073(2) 0.114(3) 0.056(2) -0.002(2) 0.0110(18) C56 0.0578(17) 0.0447(14) 0.096(2) 0.0140(14) -0.0051(16) 0.0157(12) C57 0.084(3) 0.141(4) 0.0542(19) 0.007(2) 0.0076(17) 0.003(2) C58 0.0359(16) 0.095(3) 0.194(5) 0.054(3) 0.029(2) 0.0004(18) C59 0.0407(18) 0.092(3) 0.219(6) 0.078(4) 0.034(3) 0.0088(18) C60 0.0418(18) 0.085(3) 0.220(6) 0.073(4) 0.036(3) 0.0116(17) C61 0.051(4) 0.142(8) 0.085(5) 0.050(5) -0.007(4) -0.016(4)