#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003284.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_2003284 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 437 _journal_page_last 440 _publ_section_title ; Duclauxin Ethyl Acetate Solvate, 2C~29~H~22~O~11~.C~4~H~8~O~2~ ; _chemical_formula_moiety '2C~29~H~22~O~11~,C~4~H~8~O~2~' _chemical_formula_sum 'C62 H52 O24' _chemical_formula_weight 1181.08 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' _symmetry_space_group_name_H-M 'P 21' _cell_length_a 13.179(1) _cell_length_b 12.075(1) _cell_length_c 17.963(1) _cell_angle_alpha 90 _cell_angle_beta 109.100(7) _cell_angle_gamma 90 _cell_volume 2701.0(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.452 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\=\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8 _cell_measurement_theta_max 16 _exptl_absorpt_coefficient_mu 0.958 _cell_measurement_temperature 296(1) _exptl_crystal_description 'Thin plate' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.04 _exptl_crystal_colour 'colorless' _chemical_compound_source 'isolation' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2-\q' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.80 _exptl_absorpt_correction_T_max 1.00 _diffrn_reflns_number 6858 _reflns_number_total 5833 _reflns_number_observed 4675 _reflns_observed_criterion 'I>3\s(I)' _diffrn_reflns_av_R_equivalents 0.03 _diffrn_reflns_theta_max 75 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 3 _diffrn_standards_interval_time 120 _diffrn_standards_decay_% -0.22 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.038 _refine_ls_wR_factor_obs 0.042 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 3.130 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 4675 _refine_ls_number_parameters 775 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'w=1/\s^2^(F)' _refine_ls_shift/esd_max 0.00 _refine_diff_density_max 0.21 _refine_diff_density_min -0.19 _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 0.54E-6 loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'IntTabIV' 0.018 0.009 H 'Stewart, Davidson \& Simpson (1965)' 0.000 0.000 O 'IntTabIV' 0.049 0.032 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _computing_data_collection ; Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989) ; _computing_cell_refinement ; Enraf-Nonius CAD4 Diffractometer Control (Enraf-Nonius, 1989) ; _computing_data_reduction ; MolEN (Fair, 1990), TEXSAN (Molecular Structure Corporation, 1992) ; _computing_structure_solution ; SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla, Polidori & Camalli, 1994) ; _computing_structure_refinement ; TEXSAN (Molecular Structure Corporation, 1992) ; _computing_publication_material ; TEXSAN (Molecular Structure Corporation, 1992) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(101) 0.3429(3) -0.1965 0.3566(2) 0.0768(X) O(102) 0.8112(2) -0.1790(4) 0.3200(2) 0.0444(X) O(103) 0.6195(2) -0.0522(4) 0.0860(2) 0.0669(X) O(104) 0.3367(2) -0.1024(4) 0.1294(2) 0.0753(X) O(105) 0.2452(2) -0.1447(4) 0.2080(2) 0.0754(X) O(106) 0.4580(2) 0.3447(4) 0.1328(2) 0.0654(X) O(107) 0.7015(3) 0.0750(4) 0.4480(2) 0.0606(X) O(108) 0.9377(2) 0.0280(4) 0.3075(2) 0.0473(X) O(109) 1.0442(2) 0.1254(5) 0.4089(2) 0.0796(X) O(110) 0.7167(2) 0.1714(4) 0.1043(1) 0.0550(X) O(111) 0.5665(3) 0.2612(5) 0.0484(2) 0.0736(X) C(101) 0.7285(4) -0.1977(5) 0.4557(3) 0.0605(X) C(102) 0.6299(3) -0.1701(5) 0.3874(2) 0.0466(X) C(103) 0.5314(4) -0.1927(5) 0.3989(3) 0.0564(X) C(104) 0.4350(3) -0.1743(5) 0.3401(3) 0.0564(X) C(105) 0.4346(3) -0.1385(5) 0.2668(2) 0.0460(X) C(106) 0.5340(3) -0.1141(4) 0.2546(2) 0.0393(X) C(107) 0.6308(3) -0.1258(4) 0.3154(2) 0.0377(X) C(108) 0.7360(3) -0.0892(4) 0.3040(2) 0.0372(X) C(109) 0.7261(3) -0.0395(4) 0.2209(2) 0.0381(X) C(110) 0.6236(3) -0.0581(5) 0.1542(2) 0.0433(X) C(111) 0.5263(3) -0.0836(4) 0.1756(2) 0.0425(X) C(112) 0.4323(3) -0.0824(5) 0.1179(3) 0.0646(X) C(113) 0.3345(3) -0.1290(5) 0.2033(3) 0.0593(X) C(114) 0.7760(3) -0.2717(5) 0.2696(3) 0.0553(X) C(115) 0.5228(4) 0.2160(6) 0.3976(3) 0.0799(X) C(116) 0.5543(3) 0.2130(5) 0.3239(2) 0.0500(X) C(117) 0.4974(4) 0.2776(5) 0.2610(3) 0.0584(X) C(118) 0.5188(3) 0.2800(5) 0.1909(3) 0.0504(X) C(119) 0.6041(3) 0.2157(5) 0.1834(2) 0.0424(X) C(120) 0.6640(3) 0.1518(4) 0.2464(2) 0.0384(X) C(121) 0.6408(3) 0.1477(4) 0.3177(2) 0.0407(X) C(122) 0.7081(3) 0.0772(5) 0.3818(2) 0.0423(X) C(123) 0.7917(3) 0.0056(5) 0.3623(2) 0.0394(X) C(124) 0.8444(3) 0.0796(4) 0.3173(2) 0.0400(X) C(125) 0.7563(3) 0.0857(4) 0.2365(2) 0.0383(X) C(126) 0.7991(3) 0.1432(5) 0.1778(2) 0.0474(X) C(127) 0.6264(3) 0.2191(5) 0.1086(2) 0.0528(X) C(128) 1.0333(3) 0.0579(5) 0.3598(2) 0.0510(X) C(129) 1.1220(4) -0.0088(6) 0.3463(3) 0.0708(X) O(201) 0.5168(2) 0.0216(4) -0.3783(2) 0.0669(X) O(202) 1.0142(2) 0.1230(4) -0.2184(1) 0.0432(X) O(203) 0.9127(2) 0.1719(4) -0.0130(2) 0.0543(X) O(204) 0.5961(2) 0.1106(4) -0.1393(2) 0.0547(X) O(205) 0.4700(2) 0.0783(4) -0.2522(2) 0.0659(X) O(206) 0.7452(3) -0.2192(4) 0.0272(2) 0.0800(X) O(207) 0.9429(3) -0.2343(4) -0.2535(2) 0.0637(X) O(208) 1.1879(2) -0.0044(4) -0.0824(1) 0.0441(X) O(209) 1.2505(2) -0.0901(4) -0.1695(2) 0.0653(X) O(210) 1.0201(2) -0.0215(4) 0.0804(1) 0.0528(X) O(211) 0.8808(3) -0.0759(4) 0.1112(2) 0.0691(X) C(201) 0.8863(3) -0.0118(5) -0.3622(2) 0.0542(X) C(202) 0.8082(3) 0.0123(5) -0.3183(2) 0.0414(X) C(203) 0.6995(3) 0.0082(5) -0.3637(2) 0.0490(X) C(204) 0.6200(3) 0.0283(5) -0.3306(2) 0.0479(X) C(205) 0.6493(3) 0.0553(4) -0.2507(2) 0.0397(X) C(206) 0.7590(3) 0.0617(4) -0.2044(2) 0.0355(X) C(207) 0.8393(3) 0.0377(4) -0.2377(2) 0.0356(X) C(208) 0.9578(3) 0.0436(4) -0.1873(2) 0.0357(X) C(209) 0.9807(3) 0.0685(4) -0.0982(2) 0.0357(X) C(210) 0.8919(3) 0.1183(4) -0.0727(2) 0.0373(X) C(211) 0.7817(3) 0.0982(4) -0.1243(2) 0.0366(X) C(212) 0.7017(3) 0.1198(5) -0.0956(2) 0.0467(X) C(213) 0.5659(3) 0.0812(5) -0.2168(2) 0.0493(X) C(214) 0.9671(3) 0.2313(5) -0.2307(3) 0.0541(X) C(215) 0.7706(4) -0.3368(6) -0.2209(3) 0.0756(X) C(216) 0.8116(3) -0.2660(5) -0.1493(3) 0.0516(X) C(217) 0.7654(3) -0.2722(5) -0.0920(3) 0.0580(X) C(218) 0.7993(3) -0.2098(5) -0.0248(3) 0.0547(X) C(219) 0.8881(3) -0.1384(4) -0.0113(2) 0.0430(X) C(220) 0.9346(3) -0.1276(4) -0.0702(2) 0.0373(X) C(221) 0.8974(3) -0.1880(4) -0.1393(2) 0.0403(X) C(222) 0.9497(3) -0.1705(5) -0.1991(2) 0.0435(X) C(223) 1.0204(3) -0.0677(4) -0.1869(2) 0.0397(X) C(224) 1.0977(3) -0.0798(4) -0.1029(2) 0.0398(X) C(225) 1.0252(3) -0.0432(4) -0.0560(2) 0.0368(X) C(226) 1.0872(3) -0.0373(5) 0.0315(2) 0.0445(X) C(227) 0.9279(3) -0.0765(5) 0.0635(2) 0.0494(X) C(228) 1.2619(3) -0.0204(5) -0.1201(2) 0.0466(X) C(229) 1.3533(3) 0.0579(5) -0.0921(3) 0.0585(X) O(301) 0.8432(3) 0.3151(5) 0.4289(2) 0.0877(X) O(302) 0.9930(4) 0.4035(5) 0.4918(3) 0.1092(X) C(303) 0.9349(4) 0.3247(6) 0.4876(3) 0.0692(X) C(304) 0.9535(4) 0.2297(6) 0.5416(3) 0.0807(X) C(305) 0.8107(6) 0.4061(7) 0.3722(4) 0.1014(X) C(306) 0.7533(6) 0.4867(8) 0.4057(5) 0.1359(X) H(1) 0.2848 -0.1727 0.2930 0.0858 H(2) 0.4530 0.3300 0.0759 0.0858 H(3) 0.7747 -0.2439 0.4374 0.0752 H(4) 0.7649 -0.1320 0.4771 0.0752 H(5) 0.7082 -0.2368 0.4943 0.0858 H(6) 0.5281 -0.2204 0.4523 0.0858 H(7) 0.7833 -0.0737 0.2071 0.0858 H(8) 0.4281 -0.0624 0.0619 0.0858 H(9) 0.7003 -0.3083 0.2724 0.0858 H(10) 0.7679 -0.2400 0.2071 0.0858 H(11) 0.8303 -0.3268 0.2964 0.0858 H(12) 0.5179 0.1467 0.4220 0.0858 H(13) 0.5790 0.2321 0.4538 0.0858 H(14) 0.4597 0.2721 0.3925 0.0858 H(15) 0.4480 0.3138 0.2686 0.0858 H(16) 0.8398 -0.0272 0.4164 0.0858 H(17) 0.8611 0.1524 0.3438 0.0858 H(18) 0.8518 0.0885 0.1636 0.0858 H(19) 0.8355 0.2081 0.2074 0.0858 H(20) 1.1370 -0.0721 0.3796 0.0843 H(21) 1.1853 0.0356 0.3580 0.0858 H(22) 1.1014 -0.0318 0.2928 0.0858 H(23) 0.4767 0.0408 -0.3441 0.0858 H(24) 0.7905 -0.1926 0.0751 0.0858 H(25) 0.9071 -0.0880 -0.3548 0.0705 H(26) 0.9479 0.0333 -0.3420 0.0858 H(27) 0.8528 0.0021 -0.4165 0.0858 H(28) 0.6692 -0.0002 -0.4253 0.0858 H(29) 1.0380 0.1161 -0.0829 0.0858 H(30) 0.7080 0.1427 -0.0370 0.0858 H(31) 1.0200 0.2894 -0.2436 0.0858 H(32) 0.9619 0.2748 -0.1690 0.0928 H(33) 0.9009 0.2319 -0.2876 0.0858 H(34) 0.8166 -0.3871 -0.2188 0.0858 H(35) 0.6920 -0.3771 -0.2283 0.1452 H(36) 0.7460 -0.2849 -0.2837 0.0858 H(37) 0.7083 -0.3282 -0.0971 0.0858 H(38) 1.0555 -0.0680 -0.2243 0.0858 H(39) 1.1254 -0.1633 -0.0845 0.0858 H(40) 1.1362 0.0166 0.0428 0.0858 H(41) 1.1316 -0.1172 0.0494 0.0858 H(42) 1.3332 0.1184 -0.0661 0.0705 H(43) 1.4135 0.0214 -0.0573 0.0858 H(44) 1.3705 0.0851 -0.1364 0.0858 H(45) 1.0049 0.1950 0.5467 0.1000 H(46) 0.9987 0.2474 0.6009 0.0858 H(47) 0.8601 0.2332 0.5523 0.1000 H(48) 0.8823 0.4339 0.3579 0.0858 H(49) 0.7457 0.3937 0.3105 0.0955 H(50) 0.7983 0.5072 0.4592 0.1540 H(51) 0.7401 0.5543 0.3758 0.1540 H(52) 0.6882 0.4589 0.4087 0.1540 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O(101) 0.061(2) -0.007(2) 0.053(2) 0.092(3) 0.004(2) 0.097(2) O(102) 0.038(1) 0.004(1) 0.013(1) 0.092(3) -0.005(1) 0.050(1) O(103) 0.063(2) -0.022(2) 0.016(1) 0.102(3) -0.007(2) 0.035(1) O(104) 0.034(1) -0.002(2) 0.005(1) 0.110(3) 0.025(2) 0.073(2) O(105) 0.036(2) -0.002(2) 0.025(2) 0.085(3) 0.005(2) 0.107(3) O(106) 0.054(2) 0.011(2) 0.013(2) 0.067(2) 0.019(2) 0.070(2) O(107) 0.077(2) 0.014(2) 0.029(1) 0.067(2) 0.003(1) 0.045(2) O(108) 0.035(1) -0.004(1) 0.016(1) 0.049(2) -0.009(1) 0.059(2) O(109) 0.053(2) -0.007(2) 0.006(2) 0.103(3) -0.033(2) 0.072(2) O(110) 0.061(2) 0.001(2) 0.023(1) 0.065(2) 0.007(1) 0.043(1) O(111) 0.066(2) 0.006(2) 0.010(2) 0.098(3) 0.021(2) 0.051(2) O(201) 0.039(1) -0.003(2) 0.003(1) 0.094(3) -0.015(2) 0.058(2) O(202) 0.038(1) 0.000(1) 0.021(1) 0.045(2) 0.006(1) 0.051(1) O(203) 0.048(2) 0.003(1) 0.016(1) 0.062(2) -0.020(1) 0.052(2) O(204) 0.037(1) -0.001(1) 0.024(1) 0.074(2) -0.009(2) 0.059(2) O(205) 0.033(1) -0.001(2) 0.016(1) 0.092(3) -0.007(2) 0.072(2) O(206) 0.087(2) -0.016(2) 0.068(2) 0.077(2) 0.000(2) 0.103(3) O(207) 0.083(2) -0.002(2) 0.026(2) 0.054(2) -0.016(2) 0.056(2) O(208) 0.033(1) 0.000(1) 0.019(1) 0.054(2) -0.004(1) 0.050(1) O(209) 0.056(2) 0.002(2) 0.040(2) 0.068(2) -0.020(2) 0.084(2) O(210) 0.054(2) 0.003(1) 0.017(1) 0.068(2) -0.005(1) 0.038(1) O(211) 0.079(2) 0.007(2) 0.046(2) 0.082(2) 0.000(2) 0.062(2) O(301) 0.078(2) -0.012(2) -0.003(2) 0.082(3) 0.012(2) 0.082(2) O(302) 0.098(3) -0.043(3) 0.016(2) 0.110(4) 0.006(3) 0.107(3) C(101) 0.065(3) -0.005(2) 0.014(2) 0.069(3) 0.008(2) 0.045(2) C(102) 0.054(2) -0.001(2) 0.021(2) 0.047(2) 0.003(2) 0.042(2) C(103) 0.067(3) -0.009(2) 0.036(2) 0.061(3) 0.003(2) 0.053(2) C(104) 0.051(2) -0.009(2) 0.038(2) 0.058(3) -0.007(2) 0.073(3) C(105) 0.039(2) -0.003(2) 0.024(2) 0.043(2) -0.004(2) 0.061(2) C(106) 0.035(2) -0.003(2) 0.017(2) 0.037(2) -0.002(2) 0.048(2) C(107) 0.040(2) -0.002(2) 0.016(2) 0.036(2) -0.005(2) 0.039(2) C(108) 0.035(2) 0.002(2) 0.011(1) 0.040(2) -0.001(2) 0.037(2) C(109) 0.036(2) -0.005(2) 0.015(1) 0.042(2) -0.006(2) 0.037(2) C(110) 0.045(2) -0.008(2) 0.012(2) 0.050(2) -0.003(2) 0.035(2) C(111) 0.037(2) -0.003(2) 0.009(2) 0.047(2) -0.001(2) 0.041(2) C(112) 0.045(2) -0.010(2) 0.007(2) 0.085(4) 0.015(3) 0.056(2) C(113) 0.042(2) -0.003(2) 0.024(2) 0.050(3) -0.001(3) 0.087(3) C(114) 0.052(2) 0.000(2) 0.023(2) 0.044(2) -0.006(2) 0.071(3) C(115) 0.088(4) 0.032(3) 0.056(3) 0.094(4) 0.009(3) 0.078(3) C(116) 0.050(2) 0.001(2) 0.025(2) 0.052(3) -0.003(2) 0.053(2) C(117) 0.051(2) 0.010(2) 0.025(2) 0.056(3) 0.004(2) 0.071(3) C(118) 0.041(2) -0.001(2) 0.011(2) 0.048(2) 0.006(2) 0.058(2) C(119) 0.039(2) -0.008(2) 0.011(2) 0.045(2) -0.002(2) 0.042(2) C(120) 0.039(2) -0.007(2) 0.014(2) 0.038(2) -0.001(2) 0.039(2) C(121) 0.040(2) -0.006(2) 0.015(2) 0.043(2) -0.008(2) 0.040(2) C(122) 0.044(2) -0.007(2) 0.015(2) 0.046(2) -0.007(2) 0.038(2) C(123) 0.037(2) 0.000(2) 0.009(1) 0.045(2) -0.002(2) 0.035(2) C(124) 0.038(2) -0.003(2) 0.014(2) 0.043(2) -0.008(2) 0.041(2) C(125) 0.037(2) -0.002(2) 0.015(1) 0.042(2) -0.002(2) 0.038(2) C(126) 0.048(2) -0.007(2) 0.022(2) 0.052(3) 0.001(2) 0.048(2) C(127) 0.054(2) -0.009(2) 0.015(2) 0.056(3) 0.005(2) 0.047(2) C(128) 0.037(2) -0.008(2) 0.009(2) 0.063(3) 0.004(2) 0.049(2) C(129) 0.044(2) 0.011(2) 0.026(2) 0.082(4) 0.017(3) 0.090(3) C(201) 0.053(2) 0.004(2) 0.019(2) 0.073(3) -0.004(2) 0.040(2) C(202) 0.042(2) 0.002(2) 0.015(1) 0.047(2) 0.003(2) 0.037(2) C(203) 0.047(2) 0.001(2) 0.011(2) 0.063(3) -0.005(2) 0.035(2) C(204) 0.036(2) -0.001(2) 0.004(2) 0.054(2) -0.004(2) 0.046(2) C(205) 0.033(2) 0.001(2) 0.014(2) 0.046(2) 0.000(2) 0.041(2) C(206) 0.036(2) 0.000(1) 0.015(1) 0.033(2) 0.001(2) 0.040(2) C(207) 0.035(2) 0.000(1) 0.013(1) 0.036(2) 0.001(1) 0.037(2) C(208) 0.034(2) -0.001(2) 0.014(1) 0.040(2) 0.000(2) 0.035(2) C(209) 0.032(2) -0.002(2) 0.010(1) 0.038(2) -0.003(2) 0.036(2) C(210) 0.040(2) 0.002(2) 0.015(1) 0.037(2) -0.001(2) 0.036(2) C(211) 0.038(2) 0.002(2) 0.015(1) 0.035(2) 0.000(2) 0.039(2) C(212) 0.041(2) 0.003(2) 0.018(2) 0.056(2) -0.006(2) 0.047(2) C(213) 0.037(2) -0.002(2) 0.020(2) 0.054(3) 0.001(2) 0.060(2) C(214) 0.053(2) 0.000(2) 0.028(2) 0.042(2) 0.008(2) 0.073(3) C(215) 0.065(3) -0.011(3) 0.022(3) 0.062(3) -0.030(3) 0.097(4) C(216) 0.043(2) 0.001(2) 0.016(2) 0.036(2) -0.005(2) 0.073(3) C(217) 0.049(2) -0.005(2) 0.028(2) 0.041(2) -0.005(2) 0.088(3) C(218) 0.054(2) 0.004(2) 0.039(2) 0.046(2) 0.014(2) 0.077(3) C(219) 0.040(2) 0.007(2) 0.020(2) 0.041(2) 0.005(2) 0.052(2) C(220) 0.033(2) 0.005(2) 0.012(1) 0.036(2) 0.006(2) 0.042(2) C(221) 0.037(2) 0.003(2) 0.014(2) 0.034(2) -0.002(2) 0.050(2) C(222) 0.042(2) 0.007(2) 0.011(2) 0.044(2) -0.005(2) 0.043(2) C(223) 0.040(2) 0.005(2) 0.017(2) 0.043(2) 0.001(2) 0.040(2) C(224) 0.036(2) 0.003(2) 0.014(2) 0.044(2) -0.001(2) 0.041(2) C(225) 0.031(2) 0.003(2) 0.013(1) 0.041(2) 0.000(2) 0.039(2) C(226) 0.039(2) 0.004(2) 0.012(2) 0.057(3) 0.001(2) 0.037(2) C(227) 0.053(2) 0.011(2) 0.022(2) 0.055(3) 0.007(2) 0.045(2) C(228) 0.038(2) 0.007(2) 0.023(2) 0.056(3) 0.007(2) 0.051(2) C(229) 0.044(2) 0.000(2) 0.030(2) 0.064(3) 0.007(2) 0.076(3) C(303) 0.072(3) -0.013(3) 0.014(3) 0.067(3) -0.011(3) 0.063(3) C(304) 0.080(4) 0.004(3) 0.009(3) 0.088(4) 0.011(3) 0.064(3) C(305) 0.099(5) -0.003(4) 0.013(4) 0.099(5) 0.027(4) 0.093(4) C(306) 0.094(5) 0.018(5) 0.022(5) 0.121(7) 0.059(7) 0.176(8)