#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000346.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_4000346 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C18 H37 Cl N2 O' _chemical_formula_weight 332.95 _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 7.2778(12) _cell_length_b 8.4129(14) _cell_length_c 52.322(8) _cell_angle_alpha 90.188(3) _cell_angle_beta 92.688(4) _cell_angle_gamma 108.799(3) _cell_volume 3028.8(8) _cell_formula_units_Z 6 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 0.194 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.9423 _exptl_absorpt_correction_T_max 0.9585 _exptl_absorpt_process_details SADABS _diffrn_ambient_temperature 153(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 ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14852 _diffrn_reflns_av_R_equivalents 0.0546 _diffrn_reflns_av_sigmaI/netI 0.1366 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -62 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_theta_min 0.78 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10096 _reflns_number_gt 4437 _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^)+(0.1306P)^2^+0.0000P] 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 calc _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10096 _refine_ls_number_parameters 601 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1587 _refine_ls_R_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.2579 _refine_ls_wR_factor_gt 0.1981 _refine_ls_goodness_of_fit_ref 0.909 _refine_ls_restrained_S_all 0.909 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.001 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 Cl1 Cl 0.34814(17) 0.69190(15) 0.46816(2) 0.0377(4) Uani 1 1 d . . . Cl2 Cl 0.86709(17) 0.93792(15) 0.40465(2) 0.0372(4) Uani 1 1 d . . . Cl3 Cl 1.6327(7) 1.8060(11) 0.96468(11) 0.108(2) Uani 0.606(11) 1 d P A 2 Cl3' Cl 1.6913(13) 1.9146(13) 0.96629(15) 0.084(3) Uani 0.394(11) 1 d P A 1 N1A N 0.6272(5) 0.8842(5) 0.59058(7) 0.0287(9) Uani 1 1 d . . . C1A C 0.7179(8) 0.8931(7) 0.52386(10) 0.0474(15) Uani 1 1 d . . . H1A1 H 0.7089 1.0044 0.5201 0.071 Uiso 1 1 calc R . . H1A2 H 0.6245 0.8089 0.5126 0.071 Uiso 1 1 calc R . . H1A3 H 0.8497 0.8924 0.5210 0.071 Uiso 1 1 calc R . . C2A C 0.6672(6) 0.9628(6) 0.56832(10) 0.0327(12) Uani 1 1 d . . . H2A H 0.6872 1.0788 0.5657 0.039 Uiso 1 1 calc R . . N3A N 0.6744(5) 0.8536(5) 0.55047(7) 0.0307(10) Uani 1 1 d . . . C4A C 0.6383(6) 0.6996(6) 0.56175(10) 0.0341(12) Uani 1 1 d . . . H4A H 0.6332 0.5976 0.5534 0.041 Uiso 1 1 calc R . . C5A C 0.6119(6) 0.7192(6) 0.58648(10) 0.0330(12) Uani 1 1 d . . . H5A H 0.5870 0.6343 0.5990 0.040 Uiso 1 1 calc R . . C6A C 0.6165(7) 0.9682(6) 0.61486(9) 0.0333(12) Uani 1 1 d . . . H6A1 H 0.4785 0.9397 0.6191 0.040 Uiso 1 1 calc R . . H6A2 H 0.6685 1.0913 0.6127 0.040 Uiso 1 1 calc R . . C7A C 0.7290(7) 0.9192(6) 0.63712(9) 0.0347(12) Uani 1 1 d . . . H7A1 H 0.6619 0.8011 0.6416 0.042 Uiso 1 1 calc R . . H7A2 H 0.8608 0.9278 0.6319 0.042 Uiso 1 1 calc R . . C8A C 0.7453(7) 1.0329(6) 0.66046(9) 0.0332(12) Uani 1 1 d . . . H8A1 H 0.8131 1.1504 0.6557 0.040 Uiso 1 1 calc R . . H8A2 H 0.6128 1.0259 0.6652 0.040 Uiso 1 1 calc R . . C9A C 0.8505(7) 0.9917(6) 0.68325(9) 0.0359(12) Uani 1 1 d . . . H9A1 H 0.9826 0.9972 0.6786 0.043 Uiso 1 1 calc R . . H9A2 H 0.7816 0.8751 0.6883 0.043 Uiso 1 1 calc R . . C10A C 0.8671(7) 1.1098(6) 0.70609(9) 0.0350(12) Uani 1 1 d . . . H10A H 0.7345 1.1029 0.7108 0.042 Uiso 1 1 calc R . . H10B H 0.9335 1.2263 0.7008 0.042 Uiso 1 1 calc R . . C11A C 0.9767(7) 1.0735(6) 0.72978(9) 0.0356(12) Uani 1 1 d . . . H11A H 0.9104 0.9573 0.7352 0.043 Uiso 1 1 calc R . . H11B H 1.1097 1.0808 0.7253 0.043 Uiso 1 1 calc R . . C12A C 0.9900(7) 1.1937(6) 0.75203(9) 0.0335(12) Uani 1 1 d . . . H12A H 1.0549 1.3098 0.7464 0.040 Uiso 1 1 calc R . . H12B H 0.8567 1.1857 0.7565 0.040 Uiso 1 1 calc R . . C13A C 1.0994(7) 1.1617(6) 0.77581(9) 0.0363(12) Uani 1 1 d . . . H13A H 1.0338 1.0460 0.7815 0.044 Uiso 1 1 calc R . . H13B H 1.2323 1.1687 0.7713 0.044 Uiso 1 1 calc R . . C14A C 1.1137(7) 1.2828(6) 0.79787(9) 0.0373(13) Uani 1 1 d . . . H14A H 1.1796 1.3985 0.7922 0.045 Uiso 1 1 calc R . . H14B H 0.9808 1.2760 0.8024 0.045 Uiso 1 1 calc R . . C15A C 1.2224(7) 1.2505(6) 0.82156(9) 0.0344(12) Uani 1 1 d . . . H15A H 1.3553 1.2575 0.8170 0.041 Uiso 1 1 calc R . . H15B H 1.1567 1.1345 0.8271 0.041 Uiso 1 1 calc R . . C16A C 1.2381(7) 1.3713(6) 0.84414(10) 0.0397(13) Uani 1 1 d . . . H16A H 1.3046 1.4874 0.8387 0.048 Uiso 1 1 calc R . . H16B H 1.1055 1.3646 0.8487 0.048 Uiso 1 1 calc R . . C17A C 1.3460(7) 1.3365(6) 0.86745(10) 0.0412(13) Uani 1 1 d . . . H17A H 1.4780 1.3413 0.8629 0.049 Uiso 1 1 calc R . . H17B H 1.2781 1.2215 0.8732 0.049 Uiso 1 1 calc R . . C18A C 1.3627(8) 1.4597(7) 0.88925(10) 0.0503(15) Uani 1 1 d . . . H18A H 1.2309 1.4539 0.8941 0.060 Uiso 1 1 calc R . . H18B H 1.4293 1.5751 0.8835 0.060 Uiso 1 1 calc R . . C19A C 1.4775(9) 1.4224(8) 0.91301(11) 0.0696(19) Uani 1 1 d . . . H19A H 1.4056 1.3125 0.9197 0.104 Uiso 1 1 calc R . . H19B H 1.4937 1.5094 0.9262 0.104 Uiso 1 1 calc R . . H19C H 1.6055 1.4219 0.9081 0.104 Uiso 1 1 calc R . . N1B N -0.0731(5) 0.4769(5) 0.41973(7) 0.0304(10) Uani 1 1 d . . . C1B C -0.1788(7) 0.6049(6) 0.48094(9) 0.0390(13) Uani 1 1 d . . . H1B1 H -0.0584 0.6943 0.4862 0.059 Uiso 1 1 calc R . . H1B2 H -0.2169 0.5247 0.4948 0.059 Uiso 1 1 calc R . . H1B3 H -0.2821 0.6538 0.4771 0.059 Uiso 1 1 calc R . . C2B C -0.0995(6) 0.5902(6) 0.43567(9) 0.0294(11) Uani 1 1 d . . . H2B H -0.0862 0.7033 0.4317 0.035 Uiso 1 1 calc R . . N3B N -0.1476(5) 0.5184(5) 0.45823(7) 0.0286(9) Uani 1 1 d . . . C4B C -0.1552(7) 0.3521(6) 0.45633(9) 0.0317(12) Uani 1 1 d . . . H4B H -0.1875 0.2714 0.4694 0.038 Uiso 1 1 calc R . . C5B C -0.1084(6) 0.3263(6) 0.43249(9) 0.0323(12) Uani 1 1 d . . . H5B H -0.1009 0.2240 0.4256 0.039 Uiso 1 1 calc R . . C6B C -0.0131(7) 0.5099(6) 0.39347(9) 0.0363(12) Uani 1 1 d . . . H6B1 H 0.1241 0.5143 0.3927 0.044 Uiso 1 1 calc R . . H6B2 H -0.0212 0.6209 0.3885 0.044 Uiso 1 1 calc R . . C7B C -0.1384(7) 0.3763(6) 0.37448(9) 0.0344(12) Uani 1 1 d . . . H7B1 H -0.1307 0.2654 0.3796 0.041 Uiso 1 1 calc R . . H7B2 H -0.2754 0.3722 0.3753 0.041 Uiso 1 1 calc R . . C8B C -0.0784(7) 0.4075(6) 0.34717(9) 0.0339(12) Uani 1 1 d . . . H8B1 H 0.0514 0.3950 0.3458 0.041 Uiso 1 1 calc R . . H8B2 H -0.0679 0.5244 0.3428 0.041 Uiso 1 1 calc R . . C9B C -0.2213(7) 0.2878(6) 0.32814(9) 0.0338(12) Uani 1 1 d . . . H9B1 H -0.2262 0.1717 0.3322 0.041 Uiso 1 1 calc R . . H9B2 H -0.3522 0.2958 0.3305 0.041 Uiso 1 1 calc R . . C10B C -0.1762(7) 0.3177(6) 0.30031(9) 0.0353(12) Uani 1 1 d . . . H10C H -0.0498 0.3016 0.2975 0.042 Uiso 1 1 calc R . . H10D H -0.1634 0.4357 0.2963 0.042 Uiso 1 1 calc R . . C11B C -0.3315(7) 0.2012(6) 0.28193(9) 0.0316(12) Uani 1 1 d . . . H11C H -0.3430 0.0835 0.2859 0.038 Uiso 1 1 calc R . . H11D H -0.4580 0.2164 0.2850 0.038 Uiso 1 1 calc R . . C12B C -0.2921(7) 0.2294(6) 0.25387(9) 0.0336(12) Uani 1 1 d . . . H12C H -0.1690 0.2085 0.2505 0.040 Uiso 1 1 calc R . . H12D H -0.2746 0.3483 0.2500 0.040 Uiso 1 1 calc R . . C13B C -0.4537(7) 0.1173(6) 0.23593(9) 0.0338(12) Uani 1 1 d . . . H13C H -0.4716 -0.0015 0.2400 0.041 Uiso 1 1 calc R . . H13D H -0.5765 0.1387 0.2393 0.041 Uiso 1 1 calc R . . C14B C -0.4167(7) 0.1426(6) 0.20772(9) 0.0336(12) Uani 1 1 d . . . H14C H -0.3994 0.2613 0.2037 0.040 Uiso 1 1 calc R . . H14D H -0.2938 0.1216 0.2043 0.040 Uiso 1 1 calc R . . C15B C -0.5769(7) 0.0308(6) 0.19002(9) 0.0334(12) Uani 1 1 d . . . H15C H -0.7000 0.0514 0.1935 0.040 Uiso 1 1 calc R . . H15D H -0.5937 -0.0878 0.1940 0.040 Uiso 1 1 calc R . . C16B C -0.5404(7) 0.0567(6) 0.16169(9) 0.0366(13) Uani 1 1 d . . . H16C H -0.4178 0.0352 0.1582 0.044 Uiso 1 1 calc R . . H16D H -0.5224 0.1756 0.1577 0.044 Uiso 1 1 calc R . . C17B C -0.7026(7) -0.0550(6) 0.14369(9) 0.0377(13) Uani 1 1 d . . . H17C H -0.7210 -0.1740 0.1476 0.045 Uiso 1 1 calc R . . H17D H -0.8252 -0.0333 0.1470 0.045 Uiso 1 1 calc R . . C18B C -0.6638(8) -0.0281(7) 0.11551(10) 0.0438(14) Uani 1 1 d . . . H18C H -0.6467 0.0905 0.1115 0.053 Uiso 1 1 calc R . . H18D H -0.5409 -0.0494 0.1121 0.053 Uiso 1 1 calc R . . C19B C -0.8259(8) -0.1412(7) 0.09805(11) 0.0568(16) Uani 1 1 d . . . H19D H -0.8445 -0.2589 0.1020 0.085 Uiso 1 1 calc R . . H19E H -0.7915 -0.1212 0.0802 0.085 Uiso 1 1 calc R . . H19F H -0.9466 -0.1165 0.1006 0.085 Uiso 1 1 calc R . . N1C N 1.0783(8) 1.6421(7) 0.96128(10) 0.0614(18) Uiso 0.606(11) 1 d PD A 2 C1C C 1.100(2) 1.2336(16) 0.9719(3) 0.098(5) Uiso 0.606(11) 1 d PD A 2 H1C1 H 1.1800 1.2229 0.9579 0.147 Uiso 0.606(11) 1 calc PR A 2 H1C2 H 0.9842 1.1335 0.9721 0.147 Uiso 0.606(11) 1 calc PR A 2 H1C3 H 1.1750 1.2446 0.9882 0.147 Uiso 0.606(11) 1 calc PR A 2 C2C C 1.157(2) 1.5355(17) 0.9629(2) 0.062(3) Uiso 0.606(11) 1 d P A 2 H2C H 1.2921 1.5593 0.9606 0.074 Uiso 0.606(11) 1 calc PR A 2 N3C N 1.0402(19) 1.3820(12) 0.96822(17) 0.048(3) Uiso 0.606(11) 1 d P A 2 C4C C 0.861(2) 1.410(2) 0.9682(3) 0.078(4) Uiso 0.606(11) 1 d P A 2 H4C H 0.7430 1.3240 0.9712 0.094 Uiso 0.606(11) 1 calc PR A 2 C5C C 0.871(2) 1.5584(17) 0.9639(2) 0.067(4) Uiso 0.606(11) 1 d P A 2 H5C H 0.7680 1.6053 0.9627 0.080 Uiso 0.606(11) 1 calc PR A 2 N1C' N 1.0783(8) 1.6421(7) 0.96128(10) 0.0614(18) Uiso 0.39 1 d PD A 1 C1C' C 1.278(4) 1.316(3) 0.9768(5) 0.129(10) Uiso 0.394(11) 1 d PD A 1 H1C4 H 1.4000 1.3918 0.9847 0.194 Uiso 0.394(11) 1 calc PR A 1 H1C5 H 1.3057 1.2630 0.9614 0.194 Uiso 0.394(11) 1 calc PR A 1 H1C6 H 1.2158 1.2296 0.9890 0.194 Uiso 0.394(11) 1 calc PR A 1 C2C' C 1.249(3) 1.583(2) 0.9659(3) 0.058(5) Uiso 0.394(11) 1 d P A 1 H2C' H 1.3847 1.6425 0.9661 0.070 Uiso 0.394(11) 1 calc PR A 1 N3C' N 1.151(3) 1.411(2) 0.9700(3) 0.069(5) Uiso 0.394(11) 1 d P A 1 C4C' C 0.937(4) 1.372(3) 0.9690(4) 0.078(7) Uiso 0.394(11) 1 d P A 1 H4C' H 0.8361 1.2687 0.9706 0.094 Uiso 0.394(11) 1 calc PR A 1 C5C' C 0.929(3) 1.521(3) 0.9652(4) 0.060(6) Uiso 0.394(11) 1 d P A 1 H5C' H 0.8070 1.5397 0.9653 0.072 Uiso 0.394(11) 1 calc PR A 1 C6C C 1.1303(9) 1.8169(8) 0.95436(11) 0.0589(17) Uani 1 1 d . . . H6C1 H 1.2430 1.8837 0.9654 0.071 Uiso 1 1 calc R A 1 H6C2 H 1.0202 1.8583 0.9574 0.071 Uiso 1 1 calc R A 1 C7C C 1.1808(9) 1.8416(8) 0.92666(11) 0.0539(16) Uani 1 1 d . A . H7C1 H 1.2975 1.8087 0.9240 0.065 Uiso 1 1 calc R . . H7C2 H 1.2129 1.9622 0.9227 0.065 Uiso 1 1 calc R . . C8C C 1.0167(8) 1.7401(7) 0.90844(10) 0.0469(14) Uani 1 1 d . . . H8C1 H 0.8978 1.7675 0.9120 0.056 Uiso 1 1 calc R A . H8C2 H 0.9907 1.6193 0.9118 0.056 Uiso 1 1 calc R . . C9C C 1.0575(7) 1.7706(6) 0.88030(10) 0.0405(13) Uani 1 1 d . A . H9C1 H 1.0759 1.8900 0.8767 0.049 Uiso 1 1 calc R . . H9C2 H 1.1804 1.7495 0.8769 0.049 Uiso 1 1 calc R . . C10C C 0.8984(7) 1.6621(7) 0.86233(9) 0.0389(13) Uani 1 1 d . . . H10E H 0.7758 1.6837 0.8658 0.047 Uiso 1 1 calc R A . H10F H 0.8797 1.5429 0.8661 0.047 Uiso 1 1 calc R . . C11C C 0.9345(7) 1.6888(6) 0.83423(9) 0.0369(13) Uani 1 1 d . A . H11E H 1.0583 1.6695 0.8308 0.044 Uiso 1 1 calc R . . H11F H 0.9500 1.8073 0.8303 0.044 Uiso 1 1 calc R . . C12C C 0.7743(7) 1.5755(6) 0.81630(9) 0.0351(12) Uani 1 1 d . . . H12E H 0.7578 1.4571 0.8204 0.042 Uiso 1 1 calc R A . H12F H 0.6508 1.5957 0.8196 0.042 Uiso 1 1 calc R . . C13C C 0.8108(7) 1.6004(6) 0.78813(9) 0.0339(12) Uani 1 1 d . A . H13E H 0.8240 1.7180 0.7839 0.041 Uiso 1 1 calc R . . H13F H 0.9355 1.5824 0.7848 0.041 Uiso 1 1 calc R . . C14C C 0.6525(7) 1.4844(6) 0.77081(9) 0.0369(13) Uani 1 1 d . . . H14E H 0.5276 1.5016 0.7743 0.044 Uiso 1 1 calc R A . H14F H 0.6404 1.3668 0.7750 0.044 Uiso 1 1 calc R . . C15C C 0.6879(7) 1.5105(6) 0.74234(9) 0.0340(12) Uani 1 1 d . A . H15E H 0.7017 1.6285 0.7383 0.041 Uiso 1 1 calc R . . H15F H 0.8123 1.4924 0.7389 0.041 Uiso 1 1 calc R . . C16C C 0.5299(7) 1.3966(6) 0.72474(9) 0.0354(12) Uani 1 1 d . . . H16E H 0.4051 1.4136 0.7283 0.043 Uiso 1 1 calc R A . H16F H 0.5172 1.2785 0.7286 0.043 Uiso 1 1 calc R . . C17C C 0.5647(7) 1.4245(6) 0.69654(9) 0.0335(12) Uani 1 1 d . A . H17E H 0.6900 1.4084 0.6930 0.040 Uiso 1 1 calc R . . H17F H 0.5762 1.5423 0.6926 0.040 Uiso 1 1 calc R . . C18C C 0.4058(7) 1.3083(7) 0.67888(10) 0.0419(13) Uani 1 1 d . . . H18E H 0.3964 1.1906 0.6825 0.050 Uiso 1 1 calc R A . H18F H 0.2799 1.3225 0.6827 0.050 Uiso 1 1 calc R . . C19C C 0.4405(8) 1.3405(7) 0.65073(10) 0.0477(15) Uani 1 1 d . A . H19G H 0.4505 1.4570 0.6470 0.072 Uiso 1 1 calc R . . H19H H 0.3319 1.2643 0.6404 0.072 Uiso 1 1 calc R . . H19I H 0.5615 1.3209 0.6466 0.072 Uiso 1 1 calc R . . O1W O 0.7662(5) 0.9709(4) 0.46322(6) 0.0470(10) Uani 1 1 d . . . O2W O 0.4475(5) 0.6704(4) 0.41032(6) 0.0414(9) Uani 1 1 d . . . O3W O 1.477(3) 1.192(3) 0.9760(4) 0.218(8) Uiso 0.50 1 d P . . O3W' O 1.527(2) 2.0996(19) 0.9881(3) 0.155(5) Uiso 0.50 1 d P . . 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 Cl1 0.0384(7) 0.0335(8) 0.0389(8) 0.0040(6) 0.0068(6) 0.0075(6) Cl2 0.0378(7) 0.0303(7) 0.0405(8) 0.0042(6) 0.0080(6) 0.0062(6) Cl3 0.055(2) 0.122(5) 0.146(4) -0.033(4) 0.007(2) 0.028(3) Cl3' 0.076(5) 0.087(6) 0.097(5) 0.011(4) 0.021(4) 0.037(4) N1A 0.029(2) 0.031(2) 0.028(2) 0.0016(19) 0.0017(18) 0.0115(18) C1A 0.062(4) 0.040(3) 0.039(3) -0.004(3) 0.011(3) 0.013(3) C2A 0.028(3) 0.024(3) 0.043(3) -0.001(2) 0.004(2) 0.005(2) N3A 0.033(2) 0.024(2) 0.032(2) -0.0047(19) -0.0036(19) 0.0062(18) C4A 0.031(3) 0.022(3) 0.047(4) -0.010(2) -0.002(2) 0.006(2) C5A 0.035(3) 0.019(3) 0.046(3) 0.004(2) 0.004(2) 0.009(2) C6A 0.032(3) 0.031(3) 0.037(3) -0.004(2) 0.005(2) 0.009(2) C7A 0.031(3) 0.033(3) 0.040(3) 0.005(2) 0.008(2) 0.010(2) C8A 0.033(3) 0.033(3) 0.034(3) 0.006(2) 0.003(2) 0.009(2) C9A 0.036(3) 0.032(3) 0.037(3) 0.000(2) 0.009(2) 0.006(2) C10A 0.032(3) 0.027(3) 0.042(3) 0.000(2) 0.004(2) 0.005(2) C11A 0.034(3) 0.036(3) 0.037(3) 0.000(2) 0.002(2) 0.010(2) C12A 0.032(3) 0.032(3) 0.037(3) 0.005(2) 0.004(2) 0.009(2) C13A 0.036(3) 0.034(3) 0.037(3) 0.001(2) 0.005(2) 0.008(2) C14A 0.035(3) 0.036(3) 0.040(3) 0.002(3) 0.007(2) 0.010(2) C15A 0.033(3) 0.030(3) 0.038(3) 0.002(2) 0.002(2) 0.005(2) C16A 0.037(3) 0.034(3) 0.048(4) -0.001(3) 0.006(3) 0.011(2) C17A 0.040(3) 0.040(3) 0.043(3) 0.000(3) 0.006(3) 0.011(3) C18A 0.045(3) 0.061(4) 0.041(4) -0.010(3) 0.006(3) 0.011(3) C19A 0.071(4) 0.084(5) 0.051(4) -0.017(4) 0.002(3) 0.021(4) N1B 0.033(2) 0.027(2) 0.027(2) 0.0026(19) 0.0040(18) 0.0037(18) C1B 0.051(3) 0.036(3) 0.032(3) -0.004(2) 0.008(3) 0.015(3) C2B 0.036(3) 0.022(3) 0.029(3) 0.001(2) 0.001(2) 0.007(2) N3B 0.030(2) 0.027(2) 0.029(2) -0.0003(19) -0.0008(18) 0.0095(18) C4B 0.034(3) 0.025(3) 0.035(3) 0.009(2) -0.003(2) 0.009(2) C5B 0.034(3) 0.022(3) 0.037(3) -0.001(2) 0.001(2) 0.003(2) C6B 0.041(3) 0.039(3) 0.026(3) 0.000(2) 0.002(2) 0.008(2) C7B 0.030(3) 0.036(3) 0.032(3) 0.001(2) 0.001(2) 0.004(2) C8B 0.037(3) 0.029(3) 0.033(3) 0.000(2) 0.007(2) 0.006(2) C9B 0.033(3) 0.031(3) 0.034(3) -0.001(2) 0.003(2) 0.006(2) C10B 0.033(3) 0.033(3) 0.037(3) -0.003(2) 0.006(2) 0.007(2) C11B 0.034(3) 0.033(3) 0.030(3) 0.003(2) 0.003(2) 0.013(2) C12B 0.037(3) 0.029(3) 0.035(3) 0.007(2) 0.003(2) 0.010(2) C13B 0.036(3) 0.032(3) 0.033(3) 0.002(2) 0.010(2) 0.010(2) C14B 0.032(3) 0.033(3) 0.034(3) 0.001(2) 0.005(2) 0.008(2) C15B 0.032(3) 0.032(3) 0.035(3) 0.000(2) 0.004(2) 0.009(2) C16B 0.032(3) 0.037(3) 0.039(3) 0.005(2) 0.001(2) 0.009(2) C17B 0.035(3) 0.040(3) 0.037(3) -0.001(3) 0.001(2) 0.012(2) C18B 0.048(3) 0.042(3) 0.041(3) 0.003(3) 0.001(3) 0.015(3) C19B 0.058(4) 0.063(4) 0.045(4) -0.017(3) -0.011(3) 0.016(3) C6C 0.060(4) 0.070(5) 0.054(4) -0.015(3) -0.018(3) 0.035(3) C7C 0.057(4) 0.059(4) 0.046(4) -0.002(3) -0.015(3) 0.021(3) C8C 0.044(3) 0.049(4) 0.049(4) -0.005(3) 0.000(3) 0.019(3) C9C 0.036(3) 0.036(3) 0.045(3) 0.001(3) 0.001(3) 0.006(2) C10C 0.036(3) 0.041(3) 0.039(3) 0.001(3) 0.004(2) 0.010(2) C11C 0.037(3) 0.033(3) 0.039(3) 0.003(2) 0.009(2) 0.009(2) C12C 0.037(3) 0.040(3) 0.032(3) 0.007(2) 0.006(2) 0.015(2) C13C 0.035(3) 0.031(3) 0.038(3) 0.005(2) 0.000(2) 0.013(2) C14C 0.036(3) 0.035(3) 0.038(3) 0.003(2) 0.005(2) 0.010(2) C15C 0.037(3) 0.028(3) 0.037(3) 0.006(2) 0.006(2) 0.010(2) C16C 0.037(3) 0.030(3) 0.038(3) -0.001(2) 0.008(2) 0.008(2) C17C 0.038(3) 0.031(3) 0.032(3) 0.003(2) 0.006(2) 0.012(2) C18C 0.044(3) 0.043(3) 0.041(3) -0.004(3) 0.002(3) 0.017(3) C19C 0.063(4) 0.052(4) 0.034(3) 0.000(3) -0.002(3) 0.028(3) O1W 0.059(2) 0.034(2) 0.041(2) 0.0059(17) 0.0000(19) 0.0055(18) O2W 0.045(2) 0.033(2) 0.040(2) 0.0034(17) -0.0026(17) 0.0038(16)