#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000312.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_4000312 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'C52 H76 Co Li2 O8' _chemical_formula_weight 901.94 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.0665(17) _cell_length_b 14.3438(15) _cell_length_c 22.459(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.746(2) _cell_angle_gamma 90.00 _cell_volume 5173.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 168(2) _exptl_crystal_description square _exptl_crystal_colour purple _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min .4mm _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.158 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1940 _exptl_absorpt_coefficient_mu 0.380 _exptl_absorpt_correction_type SADABS _diffrn_ambient_temperature 168(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_reflns_number 22824 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_sigmaI/netI 0.0194 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 23.30 _reflns_number_total 7435 _reflns_number_gt 6194 _reflns_threshold_expression >2sigma(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^)+(0.0628P)^2^+1.9478P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7435 _refine_ls_number_parameters 576 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_gt 0.0371 _refine_ls_wR_factor_ref 0.1091 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.004 _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 Li1 Li 0.8914(2) 0.7768(3) 0.13610(17) 0.0407(9) Uani 1 1 d . . . Li2 Li 1.0770(2) 0.7886(3) 0.35035(17) 0.0419(9) Uani 1 1 d . . . Co1 Co 0.981876(17) 0.782769(19) 0.244605(12) 0.03135(11) Uani 1 1 d . . . O1 O 0.86522(9) 0.79014(9) 0.21867(6) 0.0350(3) Uani 1 1 d . . . O2 O 0.88984(10) 0.88469(11) 0.08088(7) 0.0504(4) Uani 1 1 d . . . O3 O 0.82956(10) 0.66465(12) 0.11144(7) 0.0491(4) Uani 1 1 d . . . O4 O 1.00739(9) 0.77285(10) 0.16027(6) 0.0361(3) Uani 1 1 d . . . O5 O 1.02818(9) 0.69139(10) 0.30109(6) 0.0361(3) Uani 1 1 d . . . O6 O 1.19603(10) 0.75971(12) 0.35822(7) 0.0499(4) Uani 1 1 d . . . O7 O 1.03451(11) 0.82154(13) 0.42883(7) 0.0549(4) Uani 1 1 d . . . O8 O 1.02973(9) 0.87807(9) 0.29688(6) 0.0372(4) Uani 1 1 d . . . C1 C 0.80131(13) 0.79300(14) 0.25573(9) 0.0333(5) Uani 1 1 d . . . C2 C 0.80671(15) 0.74814(17) 0.31106(10) 0.0427(5) Uani 1 1 d . . . H2 H 0.8564 0.7160 0.3224 0.051 Uiso 1 1 calc R . . C3 C 0.74125(16) 0.74976(19) 0.34949(11) 0.0519(6) Uani 1 1 d . . . H3 H 0.7464 0.7191 0.3869 0.062 Uiso 1 1 calc R . . C4 C 0.66873(16) 0.79548(18) 0.33386(11) 0.0525(6) Uani 1 1 d . . . H4 H 0.6233 0.7960 0.3600 0.063 Uiso 1 1 calc R . . C5 C 0.66282(14) 0.84061(17) 0.27968(11) 0.0457(6) Uani 1 1 d . . . H5 H 0.6127 0.8726 0.2692 0.055 Uiso 1 1 calc R . . C6 C 0.72741(13) 0.84114(15) 0.23980(10) 0.0367(5) Uani 1 1 d . . . C7 C 0.71852(14) 0.89093(16) 0.18059(10) 0.0418(5) Uani 1 1 d . . . H7 H 0.7742 0.8902 0.1619 0.050 Uiso 1 1 calc R . . C8 C 0.69302(17) 0.99309(17) 0.18792(12) 0.0575(7) Uani 1 1 d . . . H8A H 0.6374 0.9961 0.2045 0.086 Uiso 1 1 calc R . . H8B H 0.6923 1.0240 0.1490 0.086 Uiso 1 1 calc R . . H8C H 0.7331 1.0245 0.2149 0.086 Uiso 1 1 calc R . . C9 C 0.65723(18) 0.84097(19) 0.13812(12) 0.0613(7) Uani 1 1 d . . . H9A H 0.6741 0.7757 0.1339 0.092 Uiso 1 1 calc R . . H9B H 0.6570 0.8715 0.0991 0.092 Uiso 1 1 calc R . . H9C H 0.6012 0.8436 0.1542 0.092 Uiso 1 1 calc R . . C10 C 0.9441(2) 0.9600(2) 0.09714(15) 0.0721(9) Uani 1 1 d . . . H10A H 0.9998 0.9501 0.0806 0.087 Uiso 1 1 calc R . . H10B H 0.9502 0.9647 0.1410 0.087 Uiso 1 1 calc R . . C11 C 0.9059(3) 1.0457(2) 0.0722(2) 0.1103(14) Uani 1 1 d . . . H11A H 0.8855 1.0857 0.1046 0.132 Uiso 1 1 calc R . . H11B H 0.9473 1.0814 0.0497 0.132 Uiso 1 1 calc R . . C12 C 0.8370(3) 1.0171(3) 0.0329(2) 0.1256(17) Uani 1 1 d . . . H12A H 0.8441 1.0421 -0.0077 0.151 Uiso 1 1 calc R . . H12B H 0.7836 1.0403 0.0480 0.151 Uiso 1 1 calc R . . C13 C 0.8377(2) 0.9147(2) 0.03202(13) 0.0745(9) Uani 1 1 d . . . H13A H 0.7805 0.8902 0.0361 0.089 Uiso 1 1 calc R . . H13B H 0.8597 0.8918 -0.0060 0.089 Uiso 1 1 calc R . . C14 C 0.8020(2) 0.60063(19) 0.15650(12) 0.0645(8) Uani 1 1 d . . . H14A H 0.7753 0.6350 0.1890 0.077 Uiso 1 1 calc R . . H14B H 0.8498 0.5650 0.1736 0.077 Uiso 1 1 calc R . . C15 C 0.7411(2) 0.5365(2) 0.12623(13) 0.0791(10) Uani 1 1 d . . . H15A H 0.7458 0.4728 0.1429 0.095 Uiso 1 1 calc R . . H15B H 0.6834 0.5590 0.1308 0.095 Uiso 1 1 calc R . . C16 C 0.7630(3) 0.5377(3) 0.06550(15) 0.1164(16) Uani 1 1 d . . . H16A H 0.7131 0.5279 0.0392 0.140 Uiso 1 1 calc R . . H16B H 0.8040 0.4880 0.0575 0.140 Uiso 1 1 calc R . . C17 C 0.8000(2) 0.6321(2) 0.05506(12) 0.0832(11) Uani 1 1 d . . . H17A H 0.8463 0.6276 0.0271 0.100 Uiso 1 1 calc R . . H17B H 0.7573 0.6750 0.0380 0.100 Uiso 1 1 calc R . . C18 C 1.08417(13) 0.78250(14) 0.13890(10) 0.0348(5) Uani 1 1 d . . . C19 C 1.14212(14) 0.84174(18) 0.16730(11) 0.0476(6) Uani 1 1 d . . . H19 H 1.1267 0.8751 0.2018 0.057 Uiso 1 1 calc R . . C20 C 1.22094(15) 0.8524(2) 0.14623(12) 0.0572(7) Uani 1 1 d . . . H20 H 1.2594 0.8927 0.1663 0.069 Uiso 1 1 calc R . . C21 C 1.24448(16) 0.80504(19) 0.09608(13) 0.0575(7) Uani 1 1 d . . . H21 H 1.2990 0.8120 0.0814 0.069 Uiso 1 1 calc R . . C22 C 1.18755(16) 0.74740(18) 0.06762(12) 0.0519(6) Uani 1 1 d . . . H22 H 1.2037 0.7151 0.0329 0.062 Uiso 1 1 calc R . . C23 C 1.10747(14) 0.73458(15) 0.08762(10) 0.0402(5) Uani 1 1 d . . . C24 C 1.04735(15) 0.66839(17) 0.05616(11) 0.0480(6) Uani 1 1 d . . . H24 H 0.9943 0.6694 0.0783 0.058 Uiso 1 1 calc R . . C25 C 1.0270(2) 0.6975(2) -0.00693(15) 0.0857(11) Uani 1 1 d . . . H25A H 1.0025 0.7601 -0.0071 0.129 Uiso 1 1 calc R . . H25B H 0.9873 0.6533 -0.0251 0.129 Uiso 1 1 calc R . . H25C H 1.0781 0.6982 -0.0297 0.129 Uiso 1 1 calc R . . C26 C 1.0801(2) 0.5689(2) 0.05801(15) 0.0883(12) Uani 1 1 d . . . H26A H 1.1248 0.5622 0.0295 0.132 Uiso 1 1 calc R . . H26B H 1.0348 0.5257 0.0475 0.132 Uiso 1 1 calc R . . H26C H 1.1019 0.5548 0.0982 0.132 Uiso 1 1 calc R . . C27 C 1.01610(14) 0.97070(14) 0.29233(9) 0.0351(5) Uani 1 1 d . . . C28 C 0.94026(15) 1.00433(16) 0.26924(11) 0.0471(6) Uani 1 1 d . . . H28 H 0.8985 0.9613 0.2563 0.057 Uiso 1 1 calc R . . C29 C 0.92451(16) 1.09903(17) 0.26481(13) 0.0550(7) Uani 1 1 d . . . H29 H 0.8727 1.1206 0.2487 0.066 Uiso 1 1 calc R . . C30 C 0.98443(16) 1.16185(16) 0.28393(13) 0.0544(7) Uani 1 1 d . . . H30 H 0.9740 1.2269 0.2815 0.065 Uiso 1 1 calc R . . C31 C 1.05985(16) 1.12942(16) 0.30673(12) 0.0503(6) Uani 1 1 d . . . H31 H 1.1008 1.1732 0.3198 0.060 Uiso 1 1 calc R . . C32 C 1.07776(14) 1.03454(15) 0.31110(10) 0.0392(5) Uani 1 1 d . . . C33 C 1.16174(15) 1.00143(17) 0.33535(11) 0.0477(6) Uani 1 1 d . . . H33 H 1.1632 0.9320 0.3315 0.057 Uiso 1 1 calc R . . C34 C 1.17352(19) 1.0251(2) 0.40109(13) 0.0703(8) Uani 1 1 d . . . H34A H 1.1734 1.0930 0.4061 0.105 Uiso 1 1 calc R . . H34B H 1.2268 0.9998 0.4161 0.105 Uiso 1 1 calc R . . H34C H 1.1280 0.9979 0.4234 0.105 Uiso 1 1 calc R . . C35 C 1.23389(16) 1.0409(2) 0.30051(14) 0.0676(8) Uani 1 1 d . . . H35A H 1.2251 1.0268 0.2581 0.101 Uiso 1 1 calc R . . H35B H 1.2862 1.0125 0.3150 0.101 Uiso 1 1 calc R . . H35C H 1.2367 1.1086 0.3061 0.101 Uiso 1 1 calc R . . C36 C 0.95393(17) 0.8648(2) 0.42979(13) 0.0656(8) Uani 1 1 d . . . H36A H 0.9227 0.8542 0.3917 0.079 Uiso 1 1 calc R . . H36B H 0.9592 0.9328 0.4366 0.079 Uiso 1 1 calc R . . C37 C 0.9115(2) 0.8193(3) 0.47997(15) 0.0952(12) Uani 1 1 d . . . H37A H 0.8848 0.7601 0.4671 0.114 Uiso 1 1 calc R . . H37B H 0.8686 0.8608 0.4964 0.114 Uiso 1 1 calc R . . C38 C 0.9808(2) 0.8018(3) 0.52505(14) 0.0963(12) Uani 1 1 d . . . H38A H 0.9733 0.7409 0.5450 0.116 Uiso 1 1 calc R . . H38B H 0.9828 0.8515 0.5557 0.116 Uiso 1 1 calc R . . C39 C 1.05966(19) 0.8020(2) 0.48945(12) 0.0681(8) Uani 1 1 d . . . H39A H 1.0987 0.8505 0.5047 0.082 Uiso 1 1 calc R . . H39B H 1.0877 0.7407 0.4923 0.082 Uiso 1 1 calc R . . C40 C 1.2553(2) 0.7744(2) 0.40556(14) 0.0748(9) Uani 1 1 d . . . H40A H 1.2448 0.7315 0.4390 0.090 Uiso 1 1 calc R . . H40B H 1.2522 0.8394 0.4203 0.090 Uiso 1 1 calc R . . C41 C 1.3384(2) 0.7557(3) 0.38072(17) 0.1039(13) Uani 1 1 d . . . H41A H 1.3626 0.8132 0.3640 0.125 Uiso 1 1 calc R . . H41B H 1.3774 0.7301 0.4115 0.125 Uiso 1 1 calc R . . C42 C 1.3199(2) 0.6867(4) 0.33372(18) 0.1087(14) Uani 1 1 d . . . H42A H 1.3197 0.6228 0.3503 0.130 Uiso 1 1 calc R . . H42B H 1.3613 0.6901 0.3020 0.130 Uiso 1 1 calc R . . C43 C 1.23644(17) 0.7129(2) 0.31043(13) 0.0703(9) Uani 1 1 d . . . H43A H 1.2408 0.7549 0.2757 0.084 Uiso 1 1 calc R . . H43B H 1.2046 0.6568 0.2980 0.084 Uiso 1 1 calc R . . C44 C 1.03861(12) 0.60000(14) 0.28982(10) 0.0342(5) Uani 1 1 d . . . C45 C 1.03009(13) 0.56552(15) 0.23193(11) 0.0402(5) Uani 1 1 d . . . H45 H 1.0161 0.6070 0.2002 0.048 Uiso 1 1 calc R . . C46 C 1.04171(14) 0.47160(16) 0.22001(12) 0.0462(6) Uani 1 1 d . . . H46 H 1.0355 0.4493 0.1803 0.055 Uiso 1 1 calc R . . C47 C 1.06212(15) 0.41070(16) 0.26523(13) 0.0522(7) Uani 1 1 d . . . H47 H 1.0703 0.3464 0.2571 0.063 Uiso 1 1 calc R . . C48 C 1.07051(14) 0.44417(16) 0.32248(12) 0.0480(6) Uani 1 1 d . . . H48 H 1.0841 0.4017 0.3537 0.058 Uiso 1 1 calc R . . C49 C 1.05984(13) 0.53810(15) 0.33652(11) 0.0395(5) Uani 1 1 d . . . C50 C 1.06607(14) 0.57341(17) 0.39967(11) 0.0450(6) Uani 1 1 d . . . H50 H 1.0831 0.6404 0.3977 0.054 Uiso 1 1 calc R . . C51 C 0.98115(16) 0.5709(2) 0.42787(12) 0.0608(7) Uani 1 1 d . . . H51A H 0.9413 0.6073 0.4035 0.091 Uiso 1 1 calc R . . H51B H 0.9855 0.5977 0.4680 0.091 Uiso 1 1 calc R . . H51C H 0.9619 0.5063 0.4303 0.091 Uiso 1 1 calc R . . C52 C 1.13141(17) 0.5234(2) 0.43930(12) 0.0653(8) Uani 1 1 d . . . H52A H 1.1141 0.4587 0.4455 0.098 Uiso 1 1 calc R . . H52B H 1.1367 0.5552 0.4778 0.098 Uiso 1 1 calc R . . H52C H 1.1852 0.5243 0.4199 0.098 Uiso 1 1 calc R . . 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 Li1 0.036(2) 0.045(2) 0.041(2) 0.0015(16) -0.0039(16) -0.0015(16) Li2 0.046(2) 0.038(2) 0.041(2) -0.0003(16) -0.0052(17) 0.0032(17) Co1 0.03063(18) 0.02963(17) 0.03347(18) -0.00069(11) -0.00444(12) 0.00275(12) O1 0.0299(8) 0.0391(8) 0.0357(8) 0.0000(6) -0.0018(6) 0.0036(6) O2 0.0530(10) 0.0493(10) 0.0485(10) 0.0113(8) -0.0081(8) -0.0015(8) O3 0.0547(10) 0.0563(10) 0.0359(9) 0.0029(7) -0.0084(7) -0.0140(8) O4 0.0292(8) 0.0432(9) 0.0357(8) -0.0004(6) -0.0017(6) -0.0006(6) O5 0.0401(9) 0.0281(8) 0.0395(8) -0.0004(6) -0.0072(7) 0.0047(6) O6 0.0478(10) 0.0562(10) 0.0449(10) -0.0062(8) -0.0124(8) 0.0023(8) O7 0.0550(11) 0.0682(11) 0.0415(10) -0.0025(8) -0.0006(8) 0.0089(9) O8 0.0438(9) 0.0281(8) 0.0392(8) -0.0015(6) -0.0071(7) 0.0021(6) C1 0.0312(12) 0.0305(11) 0.0379(12) -0.0049(9) -0.0011(9) -0.0039(9) C2 0.0399(13) 0.0434(13) 0.0445(14) 0.0045(11) -0.0022(10) -0.0007(11) C3 0.0565(17) 0.0574(15) 0.0420(14) 0.0052(12) 0.0048(12) -0.0096(13) C4 0.0467(15) 0.0626(16) 0.0487(15) -0.0043(12) 0.0127(12) -0.0062(13) C5 0.0335(13) 0.0487(14) 0.0551(15) -0.0063(12) 0.0040(11) 0.0030(11) C6 0.0321(12) 0.0343(12) 0.0436(13) -0.0057(10) -0.0007(10) -0.0011(9) C7 0.0343(12) 0.0441(13) 0.0471(13) 0.0035(11) -0.0001(10) 0.0070(10) C8 0.0621(17) 0.0449(15) 0.0651(17) 0.0032(13) -0.0064(13) 0.0065(13) C9 0.0762(19) 0.0566(17) 0.0502(15) -0.0020(13) -0.0150(14) 0.0034(14) C10 0.077(2) 0.0548(17) 0.083(2) 0.0194(15) -0.0138(17) -0.0129(15) C11 0.126(3) 0.055(2) 0.147(4) 0.021(2) -0.033(3) 0.001(2) C12 0.146(4) 0.087(3) 0.139(4) 0.042(3) -0.059(3) 0.007(3) C13 0.086(2) 0.079(2) 0.0564(18) 0.0183(15) -0.0215(16) 0.0050(17) C14 0.093(2) 0.0572(16) 0.0426(15) 0.0072(12) -0.0121(14) -0.0229(15) C15 0.114(3) 0.0619(19) 0.0610(19) -0.0015(15) 0.0002(18) -0.0328(18) C16 0.166(4) 0.119(3) 0.063(2) -0.008(2) -0.015(2) -0.078(3) C17 0.102(3) 0.109(3) 0.0376(15) -0.0052(16) -0.0061(15) -0.052(2) C18 0.0302(12) 0.0367(12) 0.0373(12) 0.0048(9) -0.0021(9) 0.0016(9) C19 0.0373(13) 0.0578(15) 0.0477(14) -0.0098(12) 0.0003(11) -0.0064(11) C20 0.0392(14) 0.0662(17) 0.0663(18) -0.0098(14) 0.0013(12) -0.0130(13) C21 0.0366(14) 0.0629(17) 0.0736(19) -0.0053(14) 0.0135(13) -0.0064(12) C22 0.0461(15) 0.0510(14) 0.0595(16) -0.0079(12) 0.0149(12) 0.0004(12) C23 0.0371(13) 0.0366(12) 0.0470(14) 0.0005(10) 0.0015(10) 0.0012(10) C24 0.0451(14) 0.0524(15) 0.0467(14) -0.0122(11) 0.0058(11) -0.0047(12) C25 0.100(3) 0.072(2) 0.082(2) 0.0188(17) -0.043(2) -0.0165(18) C26 0.135(3) 0.0481(17) 0.079(2) -0.0050(15) -0.045(2) -0.0107(19) C27 0.0434(13) 0.0284(11) 0.0336(11) -0.0009(9) 0.0042(9) 0.0019(10) C28 0.0465(14) 0.0333(12) 0.0613(15) 0.0000(11) -0.0037(12) -0.0003(11) C29 0.0485(15) 0.0385(14) 0.0781(19) 0.0056(13) 0.0017(13) 0.0088(12) C30 0.0575(16) 0.0291(13) 0.0774(18) 0.0027(12) 0.0133(14) 0.0060(12) C31 0.0536(16) 0.0328(13) 0.0649(16) -0.0043(11) 0.0080(12) -0.0077(11) C32 0.0432(13) 0.0341(12) 0.0406(12) -0.0034(10) 0.0067(10) -0.0003(10) C33 0.0459(14) 0.0382(13) 0.0586(15) -0.0028(11) -0.0051(12) -0.0054(11) C34 0.0645(19) 0.085(2) 0.0605(18) 0.0061(15) -0.0084(14) -0.0157(16) C35 0.0479(16) 0.079(2) 0.076(2) -0.0072(16) 0.0065(14) -0.0011(15) C36 0.0572(17) 0.078(2) 0.0613(18) -0.0056(15) 0.0002(14) 0.0159(15) C37 0.074(2) 0.146(4) 0.066(2) -0.005(2) 0.0149(17) 0.017(2) C38 0.094(3) 0.144(4) 0.0508(19) 0.002(2) 0.0139(18) 0.027(2) C39 0.073(2) 0.088(2) 0.0426(15) -0.0043(14) -0.0063(14) 0.0064(16) C40 0.068(2) 0.091(2) 0.0630(19) -0.0118(16) -0.0277(16) 0.0070(17) C41 0.063(2) 0.168(4) 0.079(2) 0.003(3) -0.0215(19) -0.030(2) C42 0.0452(19) 0.181(4) 0.100(3) -0.037(3) 0.0047(18) 0.005(2) C43 0.0472(17) 0.102(2) 0.0608(18) -0.0185(16) -0.0047(14) 0.0043(15) C44 0.0243(11) 0.0307(12) 0.0475(13) 0.0017(10) -0.0013(9) -0.0003(9) C45 0.0374(13) 0.0333(12) 0.0499(14) -0.0015(10) -0.0010(10) -0.0023(10) C46 0.0391(13) 0.0368(13) 0.0630(16) -0.0086(12) 0.0057(11) -0.0043(10) C47 0.0391(14) 0.0289(12) 0.089(2) -0.0022(13) 0.0045(13) -0.0022(10) C48 0.0353(13) 0.0344(13) 0.0741(18) 0.0137(12) -0.0004(12) -0.0001(10) C49 0.0262(11) 0.0343(12) 0.0578(15) 0.0096(10) -0.0024(10) -0.0022(9) C50 0.0426(13) 0.0415(13) 0.0505(14) 0.0125(11) -0.0065(11) -0.0003(11) C51 0.0523(16) 0.0736(19) 0.0560(16) 0.0034(14) -0.0039(13) 0.0073(14) C52 0.0517(16) 0.082(2) 0.0614(17) 0.0178(15) -0.0109(13) 0.0093(15)