#------------------------------------------------------------------------------ #$Date: 2022-09-14 23:26:15 +0100 (Wed, 14 Sep 2022) $ #$Revision: 277847 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060212.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 loop_ _publ_author_name 'Eugene Y.-X. Chen' 'Richard E. Campbell' 'David D. Devore' 'D. Patrick Green' 'Bernie Link' 'Jorge Soto' 'David R. Wilson' 'Khalil A. Abboud' _publ_section_title ; Divalentansa-Zirconocenes: Stereoselective Synthesis and High Activity for Propylene Polymerization ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 42 _journal_page_last 43 _journal_paper_doi 10.1021/ja0381611 _journal_volume 126 _journal_year 2004 _chemical_formula_sum 'C60.5 H56 Si Zr' _chemical_formula_weight 902.36 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 95.175(1) _cell_angle_beta 95.375(1) _cell_angle_gamma 113.504(1) _cell_formula_units_Z 2 _cell_length_a 12.3585(1) _cell_length_b 12.4741(2) _cell_length_c 16.6548(3) _cell_measurement_reflns_used 68 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.0 _cell_measurement_theta_min 2.0 _cell_volume 2321.16(6) _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0162 _diffrn_reflns_av_sigmaI/netI 0.0352 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 15687 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 1.80 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_T_max 0.962 _exptl_absorpt_correction_T_min 0.851 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plates _exptl_crystal_F_000 946 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.17 _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_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 569 _refine_ls_number_reflns 10419 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0317 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.5751P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0820 _refine_ls_wR_factor_ref 0.0840 _reflns_number_gt 8874 _reflns_number_total 10419 _reflns_threshold_expression >2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_original_formula_sum 'C60.50 H56 Si Zr' _cod_database_code 4060212 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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)