#------------------------------------------------------------------------------ #$Date: 2023-09-18 14:42:39 +0300 (Mon, 18 Sep 2023) $ #$Revision: 286386 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312290.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312290 loop_ _publ_author_name 'Khouchen, Malak' 'Klar, Paul Benjamin' 'Chintakindi, Hrushikesh' 'Suresh, Ashwin' 'Palatinus, Lukas' _publ_section_title ; Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data ; _journal_coeditor_code PL5027 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section A Foundations and Advances' _journal_page_first 427 _journal_page_last 439 _journal_paper_doi 10.1107/S2053273323005053 _journal_volume 79 _journal_year 2023 _chemical_absolute_configuration rm _chemical_formula_sum 'C13 H18 O2' _chemical_formula_weight 206.3 _chemical_name_common (S)-(+)-Ibuprofen _chemical_name_systematic ; (S)-(+)-Ibuprofen ; _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 112.24(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.368(4) _cell_length_b 8.021(3) _cell_length_c 13.536(5) _cell_measurement_reflns_used 3818 _cell_measurement_temperature 95.15 _cell_measurement_theta_max 0.72 _cell_measurement_theta_min 0.06 _cell_volume 1242.9(8) _computing_cell_refinement 'PETS2(ver 2.2.20220612.1425)' _computing_data_collection 'self-written scripts, OLYMPUS iTEM' _computing_data_reduction 'PETS2(ver 2.2.20220612.1425)' _computing_molecular_graphics 'VESTA 3' _computing_structure_refinement 'JANA2020 ' _computing_structure_solution superflip _diffrn_ambient_temperature 95.15 _diffrn_detector 'Hybrid pixel detector ASI Cheetah (side-mounted)' _diffrn_measured_fraction_theta_full 0.85 _diffrn_measured_fraction_theta_max 0.85 _diffrn_measurement_device 'TEM FEI Tecnai G2 20' _diffrn_measurement_method 'continuous-rotation 3D ED' _diffrn_measurement_specimen_support 'holey carbon grid' _diffrn_radiation_probe electron _diffrn_radiation_source 'Lab6 cathode' _diffrn_radiation_type 'electrons 200 keV' _diffrn_radiation_wavelength 0.0251 _diffrn_reflns_av_R_equivalents 0.1581 _diffrn_reflns_av_unetI/netI 0.1624 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3818 _diffrn_reflns_theta_full 0.72 _diffrn_reflns_theta_max 0.72 _diffrn_reflns_theta_min 0.06 _exptl_crystal_density_diffrn 1.1024 _exptl_crystal_description block _exptl_crystal_F_000 184.42 _refine_diff_density_max 0.26 _refine_diff_density_min -0.27 _refine_ls_extinction_coef 3.4(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2017/1 (Sheldrick, 2015)' _refine_ls_goodness_of_fit_gt 2.4974 _refine_ls_goodness_of_fit_ref 2.3539 _refine_ls_hydrogen_treatment mixed _refine_ls_number_constraints 139 _refine_ls_number_parameters 127 _refine_ls_number_reflns 1209 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.2110 _refine_ls_R_factor_gt 0.1902 _refine_ls_shift/su_max 0.0466 _refine_ls_shift/su_mean 0.0077 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.3933 _refine_ls_wR_factor_ref 0.4139 _reflns_number_gt 972 _reflns_number_total 1209 _reflns_threshold_expression I>3\s(I) _cod_data_source_file pl5027.cif _cod_data_source_block ibuprofen_model3_outliers _cod_database_code 2312290 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1a O 0.3488(17) 0.518(3) 1.1743(14) Uiso 0.043(4) 2 1 d . . . O2a O 0.227(2) 0.677(3) 1.0449(16) Uiso 0.050(5) 2 1 d . . . H1a H 0.292(8) 0.754(13) 1.077(9) Uiso 0.1 2 1 d . . . C1a C 0.2559(18) 0.542(3) 1.1008(16) Uiso 0.036(5) 2 1 d . . . C2a C 0.155(2) 0.411(3) 1.0677(16) Uiso 0.044(6) 2 1 d . . . H2a H 0.160723 0.319241 1.125872 Uiso 0.0883 2 1 d . . . C3a C 0.1663(15) 0.331(2) 0.9689(13) Uiso 0.020(4) 2 1 d . . . C4a C 0.2369(19) 0.186(3) 0.9851(16) Uiso 0.037(5) 2 1 d . . . H4a H 0.283943 0.14016 1.063165 Uiso 0.0742 2 1 d . . . C5a C 0.2434(16) 0.100(3) 0.8912(12) Uiso 0.025(4) 2 1 d . . . H5a H 0.309033 0.008741 0.903009 Uiso 0.0508 2 1 d . . . C6a C 0.1692(15) 0.1332 0.7912(12) Uiso 0.014(4) 2 1 d . . . C7a C 0.0940(18) 0.275(3) 0.7759(16) Uiso 0.032(5) 2 1 d . . . H7a H 0.042016 0.311025 0.696825 Uiso 0.0633 2 1 d . . . C8a C 0.0859(17) 0.366(3) 0.8596(12) Uiso 0.029(5) 2 1 d . . . H8a H 0.021781 0.460545 0.84455 Uiso 0.0576 2 1 d . . . C9a C 0.1720(15) 0.039(2) 0.6970(12) Uiso 0.022(4) 2 1 d . . . H9a1 H 0.174095 0.124362 0.637894 Uiso 0.0442 2 1 d . . . H9a2 H 0.247946 -0.036348 0.720715 Uiso 0.0442 2 1 d . . . C10a C 0.0544(18) -0.081(3) 0.6469(14) Uiso 0.036(5) 2 1 d . . . H10a H -0.025973 -0.021774 0.636337 Uiso 0.0719 2 1 d . . . C11a C 0.061(2) -0.140(3) 0.5414(16) Uiso 0.044(5) 2 1 d . . . H11a H 0.080687 -0.037489 0.501712 Uiso 0.0876 2 1 d . . . H11b H 0.12719 -0.23164 0.557436 Uiso 0.0876 2 1 d . . . H11c H -0.020494 -0.191954 0.492283 Uiso 0.0876 2 1 d . . . C12a C 0.071(2) -0.227(3) 0.7229(18) Uiso 0.049(6) 2 1 d . . . H12a H 0.006633 -0.319163 0.685963 Uiso 0.0975 2 1 d . . . H12b H 0.155168 -0.279441 0.741458 Uiso 0.0975 2 1 d . . . H12c H 0.062609 -0.18564 0.793927 Uiso 0.0975 2 1 d . . . C13a C 0.038(2) 0.487(3) 1.054(2) Uiso 0.065(7) 2 1 d . . . H13a H -0.025309 0.390626 1.040159 Uiso 0.1297 2 1 d . . . H13b H 0.045419 0.552031 1.124846 Uiso 0.1297 2 1 d . . . H13c H 0.010954 0.570358 0.988895 Uiso 0.1297 2 1 d . . . O2b O 0.539(2) -0.291(3) 0.2281(16) Uiso 0.056(5) 2 1 d . . . O1b O 0.414(2) -0.124(3) 0.1029(16) Uiso 0.055(5) 2 1 d . . . H1b H 0.471(8) -0.363(14) 0.196(9) Uiso 0.1114 2 1 d . . . C1b C 0.5141(19) -0.147(3) 0.1733(15) Uiso 0.037(5) 2 1 d . . . C2b C 0.611(2) -0.024(3) 0.1974(16) Uiso 0.048(6) 2 1 d . . . H2b H 0.690731 -0.087699 0.214152 Uiso 0.0951 2 1 d . . . C3b C 0.6114(18) 0.074(3) 0.2908(14) Uiso 0.031(5) 2 1 d . . . C4b C 0.6876(19) 0.007(3) 0.3974(15) Uiso 0.046(5) 2 1 d . . . H4b H 0.743501 -0.096507 0.404539 Uiso 0.0917 2 1 d . . . C5b C 0.6820(17) 0.086(3) 0.4875(16) Uiso 0.036(5) 2 1 d . . . H5b H 0.7273 0.029411 0.562563 Uiso 0.0726 2 1 d . . . C6b C 0.6233(18) 0.231(3) 0.4872(15) Uiso 0.029(5) 2 1 d . . . C7b C 0.549(2) 0.299(3) 0.3833(16) Uiso 0.047(6) 2 1 d . . . H7b H 0.498861 0.408531 0.375024 Uiso 0.0934 2 1 d . . . C8b C 0.5499(17) 0.206(3) 0.2947(14) Uiso 0.025(4) 2 1 d . . . H8b H 0.491693 0.249657 0.219454 Uiso 0.0494 2 1 d . . . C9b C 0.6383(18) 0.323(3) 0.5890(15) Uiso 0.044(5) 2 1 d . . . H9b1 H 0.649084 0.23635 0.650935 Uiso 0.0884 2 1 d . . . H9b2 H 0.557602 0.377566 0.582105 Uiso 0.0884 2 1 d . . . C10b C 0.7293(17) 0.448(3) 0.6258(14) Uiso 0.036(5) 2 1 d . . . H10b H 0.798804 0.371298 0.624541 Uiso 0.0727 2 1 d . . . C11b C 0.760(2) 0.515(3) 0.7419(16) Uiso 0.053(6) 2 1 d . . . H11d H 0.68935 0.585373 0.745158 Uiso 0.1063 2 1 d . . . H11e H 0.835563 0.591862 0.763369 Uiso 0.1063 2 1 d . . . H11f H 0.777478 0.413302 0.795682 Uiso 0.1063 2 1 d . . . C12b C 0.7187(18) 0.599(3) 0.5521(14) Uiso 0.038(5) 2 1 d . . . H12d H 0.796782 0.669915 0.581852 Uiso 0.0759 2 1 d . . . H12e H 0.704626 0.556633 0.474015 Uiso 0.0759 2 1 d . . . H12f H 0.64741 0.674397 0.549845 Uiso 0.0759 2 1 d . . . C13b C 0.598(2) 0.090(3) 0.1023(15) Uiso 0.046(5) 2 1 d . . . H13d H 0.510227 0.128717 0.064474 Uiso 0.091 2 1 d . . . H13e H 0.652406 0.196731 0.130031 Uiso 0.091 2 1 d . . . H13f H 0.624257 0.024596 0.04693 Uiso 0.091 2 1 d . . . loop_ _atom_type_symbol _atom_type_scat_source C International_Tables_Vol_C H International_Tables_Vol_C O International_Tables_Vol_C loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle H1a O2a C1a . . . 106(6) O1a C1a O2a . . . 126(2) O1a C1a C2a . . . 122(2) O2a C1a C2a . . . 112.3(17) C1a C2a H2a . . . 115.58 C1a C2a C3a . . . 102(2) C1a C2a C13a . . . 113(2) H2a C2a C3a . . . 110.79 H2a C2a C13a . . . 99.16 C3a C2a C13a . . . 117.5(17) C2a C3a C4a . . . 117.3(16) C2a C3a C8a . . . 123.4(17) C4a C3a C8a . . . 117.0(17) C3a C4a H4a . . . 120.68 C3a C4a C5a . . . 118.6(16) H4a C4a C5a . . . 120.68 C4a C5a H5a . . . 118.74 C4a C5a C6a . . . 122.5(17) H5a C5a C6a . . . 118.74 C5a C6a C7a . . . 117.5(16) C5a C6a C9a . . . 122.2(14) C7a C6a C9a . . . 120.0(14) C6a C7a H7a . . . 118.48 C6a C7a C8a . . . 123.0(16) H7a C7a C8a . . . 118.48 C3a C8a C7a . . . 119.7(19) C3a C8a H8a . . . 120.17 C7a C8a H8a . . . 120.17 C6a C9a H9a1 . . . 109.47 C6a C9a H9a2 . . . 109.47 C6a C9a C10a . . . 110.0(16) H9a1 C9a H9a2 . . . 108.97 H9a1 C9a C10a . . . 109.47 H9a2 C9a C10a . . . 109.47 C9a C10a H10a . . . 115.52 C9a C10a C11a . . . 102.3(17) C9a C10a C12a . . . 107.4(14) H10a C10a C11a . . . 112.9 H10a C10a C12a . . . 108.3 C11a C10a C12a . . . 110.2(19) C10a C11a H11a . . . 109.47 C10a C11a H11b . . . 109.47 C10a C11a H11c . . . 109.47 H11a C11a H11b . . . 109.47 H11a C11a H11c . . . 109.47 H11b C11a H11c . . . 109.47 C10a C12a H12a . . . 109.47 C10a C12a H12b . . . 109.47 C10a C12a H12c . . . 109.47 H12a C12a H12b . . . 109.47 H12a C12a H12c . . . 109.47 H12b C12a H12c . . . 109.47 C2a C13a H13a . . . 109.47 C2a C13a H13b . . . 109.47 C2a C13a H13c . . . 109.47 H13a C13a H13b . . . 109.47 H13a C13a H13c . . . 109.47 H13b C13a H13c . . . 109.47 H1b O2b C1b . . . 106(6) O2b C1b O1b . . . 120(2) O2b C1b C2b . . . 116.7(18) O1b C1b C2b . . . 123(2) C1b C2b H2b . . . 109.55 C1b C2b C3b . . . 107(2) C1b C2b C13b . . . 113.3(16) H2b C2b C3b . . . 111.67 H2b C2b C13b . . . 104.68 C3b C2b C13b . . . 111.2(19) C2b C3b C4b . . . 115.4(19) C2b C3b C8b . . . 130.0(17) C4b C3b C8b . . . 114.5(19) C3b C4b H4b . . . 121.44 C3b C4b C5b . . . 117(2) H4b C4b C5b . . . 121.44 C4b C5b H5b . . . 117.13 C4b C5b C6b . . . 125.7(19) H5b C5b C6b . . . 117.13 C5b C6b C7b . . . 117.2(19) C5b C6b C9b . . . 122.0(16) C7b C6b C9b . . . 120.7(19) C6b C7b H7b . . . 122.65 C6b C7b C8b . . . 115(2) H7b C7b C8b . . . 122.65 C3b C8b C7b . . . 130.3(17) C3b C8b H8b . . . 114.86 C7b C8b H8b . . . 114.86 C6b C9b H9b1 . . . 109.47 C6b C9b H9b2 . . . 109.47 C6b C9b C10b . . . 118(2) H9b1 C9b H9b2 . . . 99.89 H9b1 C9b C10b . . . 109.47 H9b2 C9b C10b . . . 109.47 C9b C10b H10b . . . 97.31 C9b C10b C11b . . . 117(2) C9b C10b C12b . . . 117.0(14) H10b C10b C11b . . . 108.83 H10b C10b C12b . . . 108.33 C11b C10b C12b . . . 107.8(18) C10b C11b H11d . . . 109.47 C10b C11b H11e . . . 109.47 C10b C11b H11f . . . 109.47 H11d C11b H11e . . . 109.47 H11d C11b H11f . . . 109.47 H11e C11b H11f . . . 109.47 C10b C12b H12d . . . 109.47 C10b C12b H12e . . . 109.47 C10b C12b H12f . . . 109.47 H12d C12b H12e . . . 109.47 H12d C12b H12f . . . 109.47 H12e C12b H12f . . . 109.47 C2b C13b H13d . . . 109.47 C2b C13b H13e . . . 109.47 C2b C13b H13f . . . 109.47 H13d C13b H13e . . . 109.47 H13d C13b H13f . . . 109.47 H13e C13b H13f . . . 109.47 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance O1a C1a . . 1.22(2) O2a H1a . . 0.98(10) O2a C1a . . 1.29(3) C1a C2a . . 1.56(3) C2a H2a . . 1.06 C2a C3a . . 1.54(3) C2a C13a . . 1.52(4) C3a C4a . . 1.42(3) C3a C8a . . 1.46(2) C4a H4a . . 1.06 C4a C5a . . 1.47(3) C5a H5a . . 1.06 C5a C6a . . 1.34(2) C6a C7a . . 1.43(2) C6a C9a . . 1.49(2) C7a H7a . . 1.06 C7a C8a . . 1.38(3) C8a H8a . . 1.06 C9a H9a1 . . 1.06 C9a H9a2 . . 1.06 C9a C10a . . 1.66(3) C10a H10a . . 1.06 C10a C11a . . 1.54(3) C10a C12a . . 1.53(3) C11a H11a . . 1.06 C11a H11b . . 1.06 C11a H11c . . 1.06 C12a H12a . . 1.06 C12a H12b . . 1.06 C12a H12c . . 1.06 C13a H13a . . 1.06 C13a H13b . . 1.06 C13a H13c . . 1.06 O2b H1b . . 0.98(10) O2b C1b . . 1.34(3) O1b C1b . . 1.26(3) C1b C2b . . 1.49(3) C2b H2b . . 1.06 C2b C3b . . 1.49(3) C2b C13b . . 1.54(3) C3b C4b . . 1.49(3) C3b C8b . . 1.32(3) C4b H4b . . 1.06 C4b C5b . . 1.40(3) C5b H5b . . 1.06 C5b C6b . . 1.37(3) C6b C7b . . 1.46(3) C6b C9b . . 1.51(3) C7b H7b . . 1.06 C7b C8b . . 1.41(3) C8b H8b . . 1.06 C9b H9b1 . . 1.06 C9b H9b2 . . 1.06 C9b C10b . . 1.44(3) C10b H10b . . 1.06 C10b C11b . . 1.57(3) C10b C12b . . 1.55(3) C11b H11d . . 1.06 C11b H11e . . 1.06 C11b H11f . . 1.06 C12b H12d . . 1.06 C12b H12e . . 1.06 C12b H12f . . 1.06 C13b H13d . . 1.06 C13b H13e . . 1.06 C13b H13f . . 1.06 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O2a H1a O1b . . 1_566 0.98(10) 1.72(10) 2.68(3) 164(12) O2b H1b O1a . . 1_544 0.98(10) 1.72(10) 2.67(3) 163(12) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 0 1.12 20.98 4.31 o 2 1 0 926.48 1397.55 219.60 o 3 1 0 533.45 854.09 127.03 o 4 1 0 46.54 54.56 8.17 o 5 1 0 111.36 141.46 22.66 o 6 1 0 44.98 35.84 5.47 o 7 1 0 3.42 1.81 0.62 < 8 1 0 1.23 3.09 0.74 o 9 1 0 0.20 1.37 0.58 < 10 1 0 4.05 1.76 0.72 < 11 1 0 4.27 4.41 0.97 o 0 2 0 68.79 75.84 11.51 o 1 2 0 223.02 308.15 35.75 o 2 2 0 939.74 1363.16 151.02 o 3 2 0 256.05 265.25 34.06 o 4 2 0 49.83 141.48 21.51 o 5 2 0 32.51 29.62 4.70 o 6 2 0 2.04 14.41 2.43 o 7 2 0 21.47 13.87 2.31 o 8 2 0 7.59 6.10 1.16 o 9 2 0 14.99 13.45 2.37 o 10 2 0 0.17 0.24 0.47 < 11 2 0 3.44 2.92 0.68 o 1 3 0 54.63 69.76 7.98 o 2 3 0 186.69 175.07 21.05 o 3 3 0 38.93 41.16 6.27 o 4 3 0 49.31 33.88 4.98 o 5 3 0 18.02 14.29 2.11 o 6 3 0 15.87 31.00 4.97 o 7 3 0 6.25 5.59 1.11 o 8 3 0 1.13 2.98 0.69 o 9 3 0 2.99 2.18 0.63 o 10 3 0 3.19 1.64 0.57 < 0 4 0 42.96 58.02 8.98 o 1 4 0 4.16 7.15 1.35 o 2 4 0 2.73 6.51 1.82 o 3 4 0 49.77 40.40 5.39 o 4 4 0 27.53 63.31 9.91 o 5 4 0 3.79 3.47 1.16 < 6 4 0 2.16 6.06 2.06 < 7 4 0 1.34 2.39 0.66 o 8 4 0 1.67 2.13 0.66 o 9 4 0 7.61 3.48 0.79 o 1 5 0 39.34 32.46 4.28 o 2 5 0 1.23 4.54 1.24 o 3 5 0 1.36 0.48 0.60 < 4 5 0 7.11 5.90 1.06 o 5 5 0 1.00 5.70 1.49 o 6 5 0 2.28 4.86 1.12 o 7 5 0 0.51 2.17 0.84 < 8 5 0 2.08 2.57 0.89 < 0 6 0 10.60 13.66 2.08 o 1 6 0 9.89 8.97 1.56 o 2 6 0 0.92 3.58 1.24 < 3 6 0 3.41 2.69 0.85 o 4 6 0 1.88 3.92 0.93 o 5 6 0 1.54 3.11 0.76 o 6 6 0 4.82 8.21 1.51 o 7 6 0 2.78 2.65 0.99 < 1 7 0 1.48 2.77 0.71 o 2 7 0 0.40 -1.02 0.53 < 3 7 0 6.86 4.89 1.09 o 4 7 0 4.96 4.22 0.98 o 5 7 0 4.18 8.10 1.48 o 0 8 0 1.75 2.86 0.56 o -11 0 1 5.41 5.26 1.03 o -10 0 1 11.74 7.44 1.46 o -9 0 1 14.69 11.94 2.08 o -8 0 1 32.13 22.14 3.61 o -7 0 1 24.88 22.67 3.45 o -6 0 1 3.77 3.60 0.81 o -5 0 1 28.14 36.55 7.39 o -4 0 1 84.14 83.13 14.06 o -3 0 1 2699.27 3193.05 582.07 o -2 0 1 123.44 154.82 24.80 o -1 0 1 9.19 66.48 10.08 o 0 0 1 15.23 32.58 5.22 o -11 1 1 2.62 1.92 0.44 o -10 1 1 3.13 4.32 0.99 o -9 1 1 10.26 6.26 1.02 o -8 1 1 31.23 26.40 3.64 o -7 1 1 2.41 1.75 0.77 < -6 1 1 11.63 14.04 1.70 o -5 1 1 23.87 22.27 2.93 o -4 1 1 5.30 14.30 1.92 o -3 1 1 341.05 484.08 62.89 o -2 1 1 115.79 165.81 26.00 o -1 1 1 294.68 261.93 32.64 o 0 1 1 94.05 197.60 28.96 o -11 2 1 0.41 0.50 0.38 < -10 2 1 9.33 11.18 2.13 o -9 2 1 4.90 4.54 0.95 o -8 2 1 4.38 5.66 1.13 o -7 2 1 27.89 25.05 4.18 o -6 2 1 101.99 100.28 14.96 o -5 2 1 393.84 531.65 87.08 o -4 2 1 551.68 614.24 74.94 o -3 2 1 101.39 88.06 11.21 o -2 2 1 476.07 737.64 80.17 o -1 2 1 31.63 46.91 5.62 o 0 2 1 26.48 22.70 2.66 o 1 2 1 109.92 136.68 16.36 o 2 2 1 67.97 72.36 9.00 o 3 2 1 3.36 0.52 0.60 < 4 2 1 72.49 78.86 11.77 o 5 2 1 18.00 10.84 1.90 o 6 2 1 54.03 38.11 5.85 o 7 2 1 23.10 18.43 2.97 o 8 2 1 62.39 31.21 5.00 o 9 2 1 5.78 4.83 1.14 o 10 2 1 5.45 5.33 1.18 o -10 3 1 0.82 0.16 0.50 < -9 3 1 1.54 1.67 0.59 < -8 3 1 4.62 2.95 0.76 o -7 3 1 15.39 14.07 2.39 o -6 3 1 0.59 3.06 1.36 < -5 3 1 28.96 29.53 4.71 o -4 3 1 85.37 57.27 7.32 o -3 3 1 74.44 80.81 9.01 o -2 3 1 81.12 108.99 13.11 o -1 3 1 8.01 13.55 2.47 o 0 3 1 36.32 34.62 3.99 o 1 3 1 5.10 2.62 3.58 < 2 3 1 122.55 115.07 14.59 o 3 3 1 5.74 14.91 2.35 o 4 3 1 7.28 11.39 2.09 o 5 3 1 1.20 0.02 0.46 < 6 3 1 11.14 12.02 2.13 o 7 3 1 18.26 11.64 1.99 o 8 3 1 2.96 2.63 0.77 o 9 3 1 3.34 0.87 0.58 < 10 3 1 3.68 2.41 0.72 o -10 4 1 1.09 1.48 0.60 < -9 4 1 3.86 2.56 0.77 o -8 4 1 1.24 -0.35 0.80 < -7 4 1 5.31 3.61 0.83 o -6 4 1 11.92 6.17 3.14 < -5 4 1 4.80 4.42 0.92 o -4 4 1 14.65 13.56 1.87 o -3 4 1 6.56 5.08 1.14 o -2 4 1 9.33 8.17 1.99 o -1 4 1 21.04 21.24 2.97 o 0 4 1 27.36 30.87 4.08 o 1 4 1 8.97 32.66 4.91 o 2 4 1 36.16 34.10 4.72 o 3 4 1 80.56 71.53 9.85 o 4 4 1 1.78 4.39 1.65 < 5 4 1 4.57 6.33 1.34 o 6 4 1 3.46 2.51 0.72 o 7 4 1 1.30 2.57 0.82 o 8 4 1 3.36 3.13 0.74 o 9 4 1 9.58 7.78 1.36 o -9 5 1 0.88 2.62 1.73 < -8 5 1 1.17 0.91 0.56 < -7 5 1 0.20 3.37 0.83 o -6 5 1 2.70 6.71 1.73 o -5 5 1 0.53 2.96 0.89 o -4 5 1 1.26 6.42 1.64 o -3 5 1 8.63 6.63 1.50 o -2 5 1 44.84 31.37 4.26 o -1 5 1 15.06 25.48 3.36 o 0 5 1 10.05 13.26 1.81 o 1 5 1 4.69 4.28 0.70 o 2 5 1 0.49 1.71 0.86 < 3 5 1 2.94 6.36 1.19 o 4 5 1 3.49 8.24 3.81 < 5 5 1 1.05 4.87 1.10 o 6 5 1 1.00 2.39 1.04 < 7 5 1 3.71 2.85 0.77 o 8 5 1 1.19 3.17 0.73 o -7 6 1 6.52 6.67 1.10 o -6 6 1 7.56 4.90 1.12 o -5 6 1 2.92 4.34 1.08 o -4 6 1 8.35 8.48 1.54 o -3 6 1 2.84 1.07 0.72 < -2 6 1 4.92 6.65 1.37 o -1 6 1 3.09 1.60 0.39 o 0 6 1 16.16 15.81 2.21 o 1 6 1 7.07 9.43 1.46 o 2 6 1 3.81 2.98 0.72 o 3 6 1 0.92 2.16 0.71 o 4 6 1 1.02 7.80 2.08 o 5 6 1 1.19 1.87 0.76 < 6 6 1 11.19 11.76 1.83 o 7 6 1 3.79 4.95 1.38 o -5 7 1 1.74 1.26 0.82 < -4 7 1 5.79 5.00 1.06 o -3 7 1 1.56 2.93 0.89 o -2 7 1 2.94 2.30 0.98 < -1 7 1 0.55 2.41 0.41 o 0 7 1 2.85 3.56 0.65 o 1 7 1 0.13 1.22 0.39 o 2 7 1 1.30 4.82 1.01 o 3 7 1 1.92 4.02 0.86 o 4 7 1 1.29 0.12 0.57 < 5 7 1 0.76 1.54 0.81 < -12 0 2 2.18 3.62 0.99 o -11 0 2 19.17 14.51 2.39 o -10 0 2 4.70 5.43 1.13 o -9 0 2 0.15 1.83 0.63 < -8 0 2 10.28 10.45 2.15 o -7 0 2 114.92 79.59 12.22 o -6 0 2 0.61 213.48 41.66 o -5 0 2 22.64 23.50 3.76 o -4 0 2 22.25 18.00 3.75 o -3 0 2 560.22 1001.23 156.37 o -2 0 2 165.77 205.17 33.65 o -1 0 2 27.80 41.40 6.24 o 0 0 2 1.70 -2.96 0.76 < -11 1 2 8.30 8.60 1.20 o -10 1 2 13.06 9.18 1.27 o -9 1 2 4.19 3.23 2.53 < -8 1 2 1.52 1.24 0.45 < -7 1 2 13.72 12.17 1.60 o -6 1 2 57.98 40.85 5.25 o -5 1 2 5.94 6.35 1.32 o -4 1 2 215.56 278.07 44.71 o -3 1 2 566.76 554.27 83.71 o -2 1 2 1774.76 1015.98 114.36 o -1 1 2 110.61 131.59 15.57 o 0 1 2 592.54 820.12 112.68 o 1 1 2 58.26 74.93 12.42 o -11 2 2 0.57 -0.30 0.30 < -10 2 2 0.51 -0.01 0.29 < -9 2 2 13.36 10.79 1.81 o -8 2 2 40.20 30.11 3.93 o -7 2 2 48.38 35.03 4.88 o -6 2 2 55.78 52.81 8.97 o -5 2 2 506.89 597.80 92.33 o -4 2 2 277.93 530.29 79.10 o -3 2 2 59.42 121.09 19.09 o -2 2 2 439.56 269.09 35.81 o -1 2 2 149.47 131.01 15.28 o 0 2 2 2.40 27.25 4.88 o 1 2 2 6.14 11.99 3.53 o -11 3 2 0.35 0.41 0.49 < -9 3 2 2.52 1.67 0.89 < -8 3 2 1.09 3.01 1.07 < -7 3 2 59.79 34.69 4.39 o -6 3 2 4.60 3.83 3.00 < -5 3 2 245.23 200.65 23.86 o -4 3 2 13.94 9.96 1.78 o -3 3 2 81.33 97.95 10.93 o -2 3 2 19.91 35.52 5.29 o -1 3 2 23.22 24.39 3.15 o 0 3 2 63.91 57.16 8.90 o 1 3 2 5.83 5.23 1.03 o 2 3 2 20.30 14.15 2.44 o 3 3 2 19.75 20.81 3.71 o 4 3 2 19.17 12.18 2.37 o 5 3 2 0.24 -1.19 0.65 < 6 3 2 6.52 7.65 1.55 o 7 3 2 1.03 -0.46 0.68 < 8 3 2 4.69 11.91 4.15 < 9 3 2 3.20 1.30 1.07 < -10 4 2 1.43 3.63 0.97 o -9 4 2 0.08 -1.55 0.68 < -8 4 2 3.86 6.39 1.35 o -7 4 2 21.29 14.59 2.18 o -6 4 2 3.51 4.12 1.07 o -5 4 2 8.25 9.72 2.00 o -4 4 2 1.96 3.38 1.07 o -3 4 2 1.31 6.68 3.96 < -2 4 2 1.19 12.12 1.92 o -1 4 2 40.13 39.41 4.96 o 0 4 2 72.35 61.12 7.86 o 1 4 2 55.71 60.04 6.82 o 2 4 2 18.62 21.67 2.85 o 3 4 2 12.40 7.73 1.96 o 4 4 2 3.08 4.98 1.18 o 5 4 2 4.12 3.43 1.11 o 6 4 2 17.98 20.24 3.44 o 7 4 2 6.57 4.97 1.12 o 8 4 2 9.43 6.55 1.37 o 9 4 2 1.52 1.77 0.71 < -9 5 2 1.12 1.15 0.56 < -8 5 2 4.55 6.59 1.26 o -7 5 2 1.09 3.88 1.00 o -6 5 2 1.71 4.73 1.01 o -5 5 2 13.30 12.27 1.96 o -4 5 2 1.71 4.53 1.37 o -3 5 2 60.87 48.44 5.54 o -2 5 2 6.22 7.95 1.22 o -1 5 2 9.11 9.58 1.25 o 0 5 2 11.52 11.87 1.52 o 1 5 2 1.05 1.74 0.42 o 2 5 2 8.75 7.94 1.32 o 3 5 2 10.23 9.58 1.50 o 4 5 2 3.24 5.18 1.61 o 5 5 2 6.17 7.42 1.49 o 6 5 2 1.67 4.70 1.06 o 7 5 2 5.80 3.93 0.93 o 8 5 2 0.79 1.76 0.64 < -8 6 2 5.67 4.50 1.13 o -7 6 2 7.93 6.53 1.22 o -6 6 2 4.78 3.03 0.93 o -5 6 2 4.70 3.69 1.03 o -4 6 2 5.08 2.75 1.02 < -3 6 2 11.09 12.51 1.94 o -2 6 2 8.62 11.87 1.72 o -1 6 2 60.19 47.10 6.12 o 0 6 2 0.87 3.74 0.84 o 1 6 2 5.26 5.81 0.82 o 2 6 2 5.59 7.97 1.03 o 3 6 2 7.36 8.95 1.43 o 4 6 2 0.47 3.31 1.11 < 5 6 2 1.06 6.07 1.64 o 6 6 2 3.32 2.73 1.23 < -6 7 2 2.49 3.17 0.89 o -5 7 2 0.19 1.76 0.88 < -4 7 2 0.66 1.26 0.98 < -3 7 2 5.02 6.71 1.36 o -2 7 2 1.71 2.37 0.44 o -1 7 2 1.11 2.11 0.48 o 0 7 2 0.73 1.05 0.36 < 1 7 2 2.24 1.79 0.49 o 2 7 2 1.16 -0.39 0.66 < 3 7 2 1.86 2.83 0.71 o 4 7 2 3.43 2.06 0.77 < -12 0 3 1.18 2.22 0.78 < -11 0 3 0.01 2.62 0.93 < -10 0 3 48.38 22.48 3.65 o -9 0 3 2.44 28.51 8.18 o -8 0 3 1.04 0.27 0.94 < -7 0 3 17.79 13.38 2.61 o -6 0 3 1.65 9.38 2.53 o -5 0 3 111.21 87.33 17.76 o -4 0 3 37.98 26.10 5.80 o -3 0 3 3.11 51.16 7.96 o -2 0 3 1.69 14.11 2.74 o -1 0 3 663.08 1132.67 167.69 o 0 0 3 23.19 18.92 3.09 o -12 1 3 0.07 0.98 0.46 < -11 1 3 7.20 5.24 0.83 o -10 1 3 13.88 7.23 1.15 o -9 1 3 3.01 9.52 2.04 o -8 1 3 35.11 24.93 3.31 o -7 1 3 28.90 31.11 4.57 o -6 1 3 17.16 18.67 3.75 o -5 1 3 26.74 23.89 5.13 o -4 1 3 171.84 204.57 33.21 o -3 1 3 4.69 70.25 8.25 o -2 1 3 113.77 183.24 19.50 o -1 1 3 311.72 400.62 45.60 o 0 1 3 19.70 28.41 4.32 o 1 1 3 5.01 -1.32 3.17 < -11 2 3 0.51 0.97 0.50 < -10 2 3 0.01 -0.48 0.78 < -9 2 3 4.91 9.53 2.61 o -8 2 3 49.99 25.88 5.12 o -7 2 3 1.08 3.20 1.57 < -6 2 3 44.65 39.86 6.23 o -5 2 3 26.43 28.48 5.62 o -4 2 3 31.01 62.05 14.19 o -3 2 3 46.60 132.37 22.39 o -2 2 3 306.65 392.70 43.04 o -1 2 3 4.27 4.56 0.78 o 0 2 3 3.12 3.00 0.89 o 1 2 3 70.60 83.23 12.78 o 2 2 3 8.59 -0.68 5.14 < -11 3 3 1.52 2.54 0.75 o -10 3 3 4.11 3.76 0.97 o -9 3 3 5.03 4.03 1.19 o -8 3 3 17.72 57.58 10.28 o -7 3 3 18.70 11.51 2.59 o -6 3 3 97.44 70.55 11.76 o -5 3 3 1.54 0.44 1.14 < -4 3 3 50.33 57.70 9.30 o -3 3 3 4.95 29.26 4.08 o -2 3 3 2.74 8.82 1.31 o -1 3 3 53.02 47.31 5.49 o 0 3 3 43.75 24.37 11.43 < 1 3 3 45.29 53.68 10.00 o 2 3 3 9.53 15.24 3.27 o -10 4 3 0.55 1.66 0.55 o -9 4 3 5.15 1.92 0.73 < -8 4 3 15.90 12.17 1.93 o -7 4 3 1.95 16.00 8.37 < -6 4 3 39.24 43.76 5.76 o -5 4 3 8.16 13.41 2.15 o -4 4 3 57.40 44.78 5.90 o -3 4 3 9.60 15.76 2.37 o -2 4 3 49.66 42.75 5.23 o -1 4 3 24.15 24.00 3.07 o 0 4 3 49.57 39.50 5.99 o 1 4 3 8.25 5.80 1.27 o 2 4 3 16.19 23.50 3.65 o 3 4 3 36.50 23.54 3.79 o 4 4 3 93.65 100.01 21.15 o 5 4 3 60.23 41.85 9.18 o 6 4 3 2.11 2.63 1.59 < 7 4 3 8.15 10.84 2.93 o 8 4 3 0.90 0.26 1.14 < -9 5 3 4.21 3.93 0.99 o -8 5 3 0.78 3.26 1.09 < -7 5 3 4.31 6.39 1.86 o -6 5 3 4.58 4.19 1.26 o -5 5 3 20.95 20.24 2.86 o -4 5 3 8.17 8.16 1.36 o -3 5 3 2.54 8.52 1.35 o -2 5 3 3.09 5.00 0.82 o -1 5 3 2.93 2.85 0.51 o 0 5 3 3.98 3.67 0.62 o 1 5 3 11.69 8.67 1.16 o 2 5 3 7.81 9.47 1.95 o 3 5 3 1.38 1.49 1.28 < 4 5 3 22.94 18.91 3.04 o 5 5 3 3.08 5.76 1.30 o 6 5 3 13.41 18.96 3.20 o 7 5 3 10.59 7.37 1.59 o -8 6 3 0.35 3.50 1.19 < -7 6 3 4.48 3.94 1.08 o -6 6 3 4.73 4.55 1.16 o -5 6 3 13.98 9.50 1.72 o -4 6 3 24.59 33.37 4.29 o -3 6 3 3.70 4.97 0.77 o -2 6 3 44.65 44.63 5.49 o -1 6 3 1.15 2.41 0.49 o 0 6 3 1.27 3.39 0.63 o 1 6 3 1.79 2.26 0.54 o 2 6 3 3.62 4.07 0.85 o 3 6 3 3.49 2.40 0.80 < 4 6 3 15.77 12.73 2.24 o 5 6 3 0.45 3.71 1.61 < 6 6 3 4.99 4.72 1.05 o -6 7 3 1.52 4.49 1.42 o -5 7 3 0.24 2.29 0.94 < -4 7 3 0.57 1.90 0.53 o -3 7 3 2.71 5.12 0.79 o -2 7 3 1.25 2.18 0.40 o -1 7 3 3.03 3.13 0.53 o 0 7 3 5.64 5.93 0.82 o 1 7 3 2.13 2.90 0.71 o 2 7 3 19.41 16.30 2.01 o 3 7 3 1.22 2.76 0.60 o -12 0 4 5.99 1.99 1.27 < -11 0 4 2.18 1.09 1.09 < -10 0 4 2.80 3.00 1.20 < -9 0 4 0.43 3.76 1.11 o -8 0 4 0.25 3.65 1.57 < -7 0 4 8.65 10.82 3.06 o -6 0 4 0.57 46.88 12.55 o -5 0 4 40.61 45.62 7.25 o -4 0 4 0.27 149.59 23.42 o -3 0 4 9.73 9.40 1.64 o -2 0 4 51.94 49.24 8.29 o -1 0 4 57.28 145.16 22.45 o 0 0 4 6.97 7.64 1.60 o -12 1 4 1.44 3.09 1.21 < -11 1 4 7.74 4.26 1.11 o -10 1 4 0.08 1.09 0.70 < -9 1 4 2.00 2.05 0.70 < -8 1 4 3.31 6.80 1.50 o -7 1 4 6.63 7.51 1.39 o -6 1 4 31.12 27.15 4.72 o -5 1 4 22.83 31.60 3.75 o -4 1 4 84.95 105.08 12.71 o -3 1 4 17.78 36.81 4.35 o -2 1 4 305.53 383.46 44.07 o -1 1 4 188.90 333.23 43.76 o 0 1 4 191.70 290.75 35.68 o 1 1 4 13.66 16.69 2.19 o 2 1 4 133.82 84.78 21.03 o -11 2 4 0.83 4.08 3.31 < -10 2 4 5.17 4.21 1.14 o -9 2 4 3.72 5.89 1.53 o -8 2 4 10.98 8.64 2.26 o -7 2 4 10.98 10.47 2.19 o -6 2 4 16.77 21.88 3.96 o -5 2 4 66.07 71.30 9.80 o -4 2 4 1.73 99.39 14.31 o -3 2 4 60.27 86.34 9.80 o -2 2 4 22.48 19.04 2.44 o -1 2 4 140.68 198.39 23.84 o 0 2 4 337.73 652.57 87.08 o 1 2 4 2.84 10.68 1.95 o 2 2 4 2.60 10.34 2.35 o -11 3 4 1.44 2.52 2.79 < -10 3 4 3.68 9.30 2.40 o -9 3 4 7.75 5.89 2.00 < -8 3 4 27.16 16.59 3.03 o -7 3 4 41.68 25.83 4.47 o -6 3 4 3.69 6.62 1.79 o -5 3 4 23.99 32.66 4.57 o -4 3 4 25.20 40.16 5.59 o -3 3 4 23.59 29.87 3.49 o -2 3 4 13.25 10.90 1.37 o -1 3 4 105.26 96.13 12.54 o 0 3 4 28.80 34.27 4.48 o 1 3 4 1.83 0.45 0.87 < 2 3 4 44.21 70.37 12.07 o -10 4 4 9.42 8.19 2.42 o -9 4 4 10.20 10.43 2.46 o -8 4 4 35.38 26.36 4.69 o -7 4 4 37.88 22.23 3.87 o -6 4 4 31.40 31.36 5.83 o -5 4 4 22.23 25.87 4.05 o -4 4 4 1.66 29.08 6.06 o -3 4 4 22.70 35.34 4.37 o -2 4 4 1.98 2.83 0.50 o -1 4 4 0.34 0.82 1.06 < 0 4 4 34.95 19.04 3.39 o 1 4 4 132.01 158.40 24.08 o 2 4 4 43.48 25.60 6.23 o 3 4 4 8.01 16.00 5.26 o -9 5 4 0.43 4.81 1.78 < -8 5 4 0.45 1.40 1.03 < -7 5 4 3.47 3.48 1.20 < -6 5 4 3.37 5.17 1.41 o -5 5 4 31.74 39.35 6.35 o -4 5 4 18.29 25.53 3.34 o -3 5 4 23.31 26.07 3.43 o -2 5 4 1.23 2.61 0.49 o -1 5 4 9.22 10.36 1.39 o 0 5 4 4.14 8.22 2.00 o 1 5 4 8.11 6.41 1.18 o 2 5 4 7.72 15.21 3.16 o 3 5 4 21.01 26.46 4.37 o -8 6 4 1.53 3.77 1.22 o -7 6 4 1.14 2.23 0.80 < -6 6 4 0.94 3.39 1.07 o -5 6 4 52.28 53.95 8.72 o -4 6 4 28.20 30.36 3.71 o -3 6 4 6.76 11.31 1.39 o -2 6 4 3.13 3.28 0.63 o -1 6 4 13.28 12.63 1.78 o 0 6 4 0.62 1.42 0.49 < 1 6 4 5.04 6.85 1.03 o 2 6 4 0.81 1.57 0.57 < 3 6 4 5.38 9.59 1.57 o 4 6 4 2.39 5.18 1.45 o 5 6 4 1.40 2.99 0.93 o -5 7 4 1.12 1.67 0.41 o -4 7 4 6.43 7.13 1.02 o -3 7 4 19.39 19.63 2.62 o -2 7 4 5.90 5.87 0.86 o -1 7 4 25.93 22.17 2.55 o 0 7 4 0.74 0.69 0.36 < 1 7 4 17.80 15.67 2.24 o 2 7 4 3.04 3.21 0.64 o 3 7 4 1.44 1.64 0.76 < -12 0 5 1.77 1.38 1.00 < -11 0 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-2 6 8 2.07 2.98 0.58 o -1 6 8 2.17 2.85 0.58 o 0 6 8 2.67 3.54 0.77 o -11 0 9 3.09 3.15 0.80 o -10 0 9 0.66 2.33 0.82 < -9 0 9 1.35 3.90 1.64 < -8 0 9 6.17 6.15 1.29 o -7 0 9 2.11 2.28 0.74 o -6 0 9 43.01 35.16 5.67 o -5 0 9 1.12 2.89 0.81 o -4 0 9 10.80 16.79 2.71 o -3 0 9 32.93 49.40 7.59 o -2 0 9 10.05 14.76 2.45 o 0 0 9 5.01 2.57 0.85 o 1 0 9 6.12 5.21 1.79 < 3 0 9 0.35 0.09 1.06 < 4 0 9 9.07 -3.98 3.89 < -11 1 9 4.94 4.13 0.67 o -10 1 9 4.46 8.72 1.46 o -9 1 9 7.14 18.61 2.85 o -8 1 9 13.99 16.98 2.13 o -7 1 9 3.95 6.28 1.00 o -6 1 9 10.36 8.83 1.14 o -5 1 9 7.17 7.14 0.97 o -4 1 9 1.35 1.16 0.34 o -3 1 9 36.05 45.75 6.01 o -2 1 9 24.06 38.93 6.00 o -1 1 9 38.34 39.21 5.19 o 0 1 9 1.01 0.49 0.54 < 1 1 9 44.67 37.18 7.36 o 2 1 9 19.88 19.90 3.47 o 3 1 9 4.65 9.82 2.04 o 4 1 9 2.00 7.51 3.56 < -11 2 9 0.78 2.34 0.56 o -10 2 9 13.61 18.65 2.45 o -9 2 9 7.02 23.58 2.97 o -8 2 9 14.88 19.16 2.45 o -7 2 9 9.26 12.44 1.72 o -6 2 9 8.71 8.54 1.36 o -5 2 9 1.93 2.20 0.47 o -4 2 9 3.83 4.28 0.69 o -3 2 9 4.23 6.85 1.09 o -2 2 9 1.15 3.27 0.96 o -1 2 9 15.38 20.77 2.93 o 0 2 9 11.33 8.88 2.01 o 1 2 9 22.59 30.62 4.85 o 2 2 9 13.81 10.13 1.85 o 3 2 9 22.49 32.51 8.73 o 4 2 9 9.41 5.90 2.10 < -10 3 9 11.02 15.70 2.30 o -9 3 9 8.82 16.27 2.55 o -8 3 9 10.52 13.46 1.85 o -7 3 9 6.59 9.89 1.40 o -6 3 9 4.86 12.92 1.80 o -5 3 9 20.80 21.76 2.62 o -4 3 9 0.40 1.33 0.34 o -3 3 9 27.40 22.26 2.67 o -2 3 9 1.65 3.52 0.61 o -1 3 9 0.67 5.70 1.21 o 0 3 9 8.98 9.44 1.42 o 1 3 9 13.13 8.32 1.67 o 2 3 9 3.01 5.63 1.15 o 3 3 9 17.31 12.86 5.26 < 4 3 9 17.58 15.62 4.02 o -9 4 9 0.40 9.60 1.79 o -8 4 9 5.88 10.77 1.46 o -7 4 9 1.27 3.16 0.70 o -6 4 9 2.79 7.34 1.54 o -5 4 9 1.02 3.79 0.66 o -4 4 9 2.66 3.96 0.82 o -3 4 9 1.57 1.50 0.44 o -2 4 9 5.59 6.29 1.00 o -1 4 9 2.21 3.45 0.80 o 0 4 9 9.78 13.88 2.77 o 1 4 9 5.38 4.19 1.08 o 2 4 9 5.10 9.65 1.88 o 3 4 9 4.84 3.92 2.70 < -7 5 9 2.17 3.10 0.70 o -6 5 9 0.89 5.89 1.04 o -5 5 9 2.01 2.72 0.51 o -4 5 9 2.66 4.31 0.74 o -3 5 9 8.82 8.66 1.10 o -2 5 9 2.93 6.97 1.41 o -1 5 9 3.45 1.46 0.57 < 0 5 9 2.13 9.85 2.19 o 1 5 9 2.04 3.19 0.89 o -11 0 10 6.43 12.60 2.52 o -10 0 10 0.88 14.20 3.61 o -9 0 10 1.13 0.91 0.76 < -8 0 10 0.24 1.36 0.68 < -7 0 10 7.97 14.59 2.78 o -6 0 10 1.44 2.37 0.68 o -5 0 10 30.26 23.00 3.74 o -4 0 10 5.97 6.16 1.21 o -3 0 10 9.63 10.06 1.85 o -2 0 10 34.54 40.97 8.85 o -1 0 10 84.99 65.22 13.83 o 0 0 10 20.20 20.13 3.37 o 1 0 10 9.12 7.31 2.19 o 2 0 10 2.77 3.17 1.60 < 3 0 10 2.38 2.93 1.24 < 4 0 10 4.21 6.29 2.54 < -11 1 10 3.91 5.33 0.87 o -10 1 10 1.39 19.92 3.95 o -9 1 10 0.72 2.83 0.60 o -8 1 10 3.06 6.65 1.18 o -7 1 10 6.83 7.98 1.09 o -6 1 10 0.43 1.81 0.41 o -5 1 10 4.51 3.11 0.50 o -4 1 10 2.42 2.22 0.47 o -3 1 10 26.69 38.60 6.04 o -2 1 10 29.39 41.87 6.61 o -1 1 10 6.64 12.27 2.14 o 0 1 10 38.79 55.67 6.49 o 1 1 10 2.46 2.22 0.82 < 2 1 10 25.96 15.76 2.95 o 3 1 10 2.18 3.65 1.18 o 4 1 10 12.42 15.97 3.35 o -10 2 10 6.62 13.33 2.91 o -9 2 10 16.73 17.90 2.17 o -8 2 10 0.28 2.86 0.57 o -7 2 10 1.27 4.97 1.07 o -6 2 10 1.11 1.86 0.43 o -5 2 10 3.85 3.48 0.53 o -4 2 10 2.96 3.60 0.82 o -3 2 10 3.37 4.80 0.80 o -2 2 10 5.16 8.27 1.31 o -1 2 10 12.10 13.34 1.97 o 0 2 10 13.34 12.98 2.07 o 1 2 10 1.91 4.38 1.16 o 2 2 10 9.92 9.92 1.81 o 3 2 10 0.42 1.31 1.22 < -9 3 10 1.33 0.84 0.58 < -8 3 10 1.55 7.01 1.07 o -7 3 10 21.13 25.23 3.15 o -6 3 10 9.88 11.87 1.48 o -5 3 10 1.12 10.05 1.64 o -4 3 10 1.71 2.24 0.44 o -3 3 10 3.83 5.86 0.82 o -2 3 10 0.30 2.98 0.59 o -1 3 10 1.09 -0.09 0.31 < 0 3 10 0.62 3.73 0.84 o 1 3 10 18.02 23.11 3.28 o 2 3 10 4.24 8.00 1.88 o -8 4 10 0.25 -0.14 0.32 < -7 4 10 0.84 2.48 0.56 o -6 4 10 1.30 2.34 0.54 o -5 4 10 11.77 11.52 1.37 o -4 4 10 2.00 3.15 0.54 o -3 4 10 0.76 2.00 0.46 o -2 4 10 5.51 5.96 1.06 o -1 4 10 1.71 2.64 0.63 o 0 4 10 4.85 5.60 1.60 o 1 4 10 0.10 1.21 0.69 < -6 5 10 0.58 0.85 0.77 < -5 5 10 2.02 4.34 0.72 o -4 5 10 4.77 6.58 0.95 o -3 5 10 1.87 1.42 0.45 o -2 5 10 3.05 4.03 0.75 o -1 5 10 1.40 5.76 1.32 o -10 0 11 0.02 0.16 0.51 < -9 0 11 8.85 11.94 2.44 o -8 0 11 0.04 2.40 0.64 o -7 0 11 1.26 22.30 4.46 o -6 0 11 19.10 18.73 3.67 o -5 0 11 3.78 4.09 0.87 o -4 0 11 28.75 24.56 4.38 o -3 0 11 0.46 2.85 0.95 < -2 0 11 0.63 3.34 1.47 < -1 0 11 66.74 40.97 8.84 o 0 0 11 0.31 -0.53 0.73 < 2 0 11 0.89 0.35 0.81 < -10 1 11 0.70 0.11 0.42 < -9 1 11 0.71 1.08 0.57 < -8 1 11 1.63 2.89 0.54 o -7 1 11 0.24 1.68 0.52 o -6 1 11 3.63 5.18 1.28 o -5 1 11 6.08 9.18 1.60 o -4 1 11 44.40 50.19 6.60 o -3 1 11 50.46 55.92 7.20 o -2 1 11 43.66 55.07 9.39 o -1 1 11 17.39 22.64 3.91 o 0 1 11 1.05 -0.10 0.53 < 1 1 11 7.97 8.65 1.75 o 2 1 11 5.38 5.41 1.15 o -9 2 11 1.00 2.44 0.51 o -8 2 11 3.23 8.30 1.25 o -7 2 11 2.68 3.75 0.69 o -6 2 11 7.26 12.27 1.45 o -5 2 11 10.89 10.05 1.53 o -4 2 11 1.80 2.87 0.64 o -3 2 11 3.37 5.74 0.99 o -2 2 11 0.37 -0.45 0.60 < -1 2 11 10.47 8.92 1.41 o 0 2 11 7.96 7.92 1.19 o 1 2 11 7.63 10.44 2.22 o 2 2 11 4.42 2.16 0.98 < -8 3 11 2.95 6.44 1.19 o -7 3 11 10.81 9.98 1.49 o -6 3 11 9.20 8.26 1.15 o -5 3 11 1.23 1.61 0.33 o -4 3 11 3.02 2.81 0.50 o -3 3 11 6.92 7.71 1.47 o -2 3 11 2.72 5.44 1.05 o -1 3 11 1.97 1.82 0.50 o 0 3 11 7.94 11.04 1.96 o 1 3 11 3.69 4.76 1.00 o -7 4 11 0.65 0.53 0.27 < -6 4 11 1.78 1.68 0.43 o -5 4 11 0.72 1.93 0.33 o -4 4 11 1.38 1.64 0.44 o -3 4 11 2.38 2.94 0.64 o -2 4 11 0.15 1.88 0.60 o -1 4 11 5.79 3.19 0.61 o -9 0 12 0.59 0.69 0.44 < -8 0 12 0.32 1.64 0.56 < -7 0 12 0.91 1.55 0.51 o -6 0 12 1.58 5.49 1.14 o -5 0 12 1.16 0.76 0.46 < -4 0 12 0.86 1.53 0.64 < -3 0 12 8.94 10.39 1.85 o -2 0 12 4.64 10.83 2.65 o -1 0 12 0.32 2.89 0.76 o 0 0 12 10.65 9.06 1.78 o 1 0 12 4.00 5.57 1.85 o -9 1 12 2.50 3.96 0.61 o -8 1 12 0.40 0.31 0.31 < -7 1 12 14.28 13.61 1.77 o -6 1 12 1.31 1.21 0.29 o -5 1 12 33.59 31.67 4.70 o -4 1 12 0.59 3.29 0.65 o -3 1 12 14.04 15.69 2.32 o -2 1 12 6.70 5.21 1.01 o -1 1 12 5.72 3.29 0.82 o 0 1 12 0.37 0.43 0.44 < -8 2 12 1.87 2.32 0.43 o -7 2 12 7.10 7.66 1.18 o -6 2 12 3.43 5.86 0.85 o -5 2 12 11.01 7.45 1.07 o -4 2 12 1.71 3.34 0.59 o -3 2 12 16.37 18.06 2.49 o -2 2 12 1.08 2.57 0.64 o -1 2 12 4.19 4.37 0.87 o 0 2 12 0.91 1.39 0.49 < -7 3 12 4.35 7.57 1.14 o -6 3 12 2.86 3.86 0.54 o -5 3 12 1.86 3.13 0.70 o -4 3 12 1.20 1.39 0.35 o -3 3 12 0.42 1.48 0.46 o -2 3 12 0.98 2.21 0.59 o -7 0 13 1.26 2.32 0.57 o -6 0 13 2.93 3.61 0.81 o -5 0 13 6.61 4.01 0.84 o -4 0 13 0.09 0.17 0.41 < -3 0 13 3.39 4.53 1.07 o -2 0 13 3.49 4.25 1.02 o -7 1 13 0.71 1.42 0.34 o -6 1 13 5.34 5.55 0.85 o -5 1 13 1.90 2.37 0.44 o -4 1 13 5.79 6.14 1.13 o -3 1 13 1.33 1.67 0.58 < -2 1 13 1.66 3.52 0.72 o -5 2 13 1.04 5.32 1.24 o -4 2 13 11.60 16.24 2.43 o loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param O2a . H1a . 0.98 0.001 O2b . H1b . 0.98 0.001 loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param C1b . O2b . H1b . 1 0.01 C1a . O2a . H1a . 1 0.01