data_cu_161129b_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H28 O5, 2(H2 O), 0.5O' _chemical_formula_sum 'C20 H32 O7.50' _chemical_formula_weight 392.46 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 39.283(5) _cell_length_b 7.0114(9) _cell_length_c 7.3524(9) _cell_angle_alpha 90.00 _cell_angle_beta 94.433(2) _cell_angle_gamma 90.00 _cell_volume 2019.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _cell_measurement_reflns_used 8602 _cell_measurement_theta_min 4.52 _cell_measurement_theta_max 70.53 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 848 _exptl_absorpt_coefficient_mu 0.812 _shelx_estimated_absorpt_T_min 0.649 _shelx_estimated_absorpt_T_max 0.754 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.907 _exptl_absorpt_correction_T_max 0.922 _exptl_absorpt_process_details 'SADABS, Sheldrick,2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 297(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10122 _diffrn_reflns_av_R_equivalents 0.1058 _diffrn_reflns_av_sigmaI/netI 0.0679 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 6.04 _diffrn_reflns_theta_max 68.95 _reflns_number_total 3421 _reflns_number_gt 3355 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.1273P)^2^+0.8494P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0040(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(19) _refine_ls_number_reflns 3421 _refine_ls_number_parameters 258 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1640 _refine_ls_wR_factor_gt 0.1627 _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.000 _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 C1 C 0.17626(6) 0.8245(4) 1.1009(3) 0.0291(5) Uani 1 1 d . . . H1A H 0.1677 0.8850 1.2085 0.035 Uiso 1 1 calc R . . C2 C 0.21470(6) 0.8468(4) 1.1279(4) 0.0378(6) Uani 1 1 d . . . H2 H 0.2247 0.9743 1.1447 0.045 Uiso 1 1 calc R . . C3 C 0.22861(7) 0.6904(5) 1.2361(4) 0.0403(6) Uani 1 1 d . . . H3 H 0.2480 0.7136 1.3254 0.048 Uiso 1 1 calc R . . C4 C 0.20049(6) 0.5556(4) 1.2852(3) 0.0342(6) Uani 1 1 d . . . C5 C 0.17113(6) 0.6050(4) 1.1321(3) 0.0282(5) Uani 1 1 d . . . C6 C 0.13497(6) 0.5569(4) 1.1847(3) 0.0284(5) Uani 1 1 d . . . H6 H 0.1298 0.6436 1.2834 0.034 Uiso 1 1 calc R . . C8 C 0.10361(6) 0.7661(3) 0.9262(3) 0.0269(5) Uani 1 1 d . . . C9 C 0.13434(6) 0.8063(4) 0.8106(3) 0.0273(5) Uani 1 1 d . . . H9 H 0.1459 0.6878 0.7809 0.033 Uiso 1 1 calc R . . C7 C 0.10637(6) 0.5784(4) 1.0322(3) 0.0317(5) Uani 1 1 d . . . H7E H 0.1089 0.4765 0.9451 0.038 Uiso 1 1 calc R . . H7D H 0.0848 0.5578 1.0854 0.038 Uiso 1 1 calc R . . C10 C 0.15742(5) 0.9319(3) 0.9351(3) 0.0272(5) Uani 1 1 d . . . C11 C 0.11805(6) 0.9029(4) 0.6382(3) 0.0326(5) Uani 1 1 d . . . H11A H 0.1133 1.0364 0.6598 0.039 Uiso 1 1 calc R . . H11B H 0.1326 0.8926 0.5378 0.039 Uiso 1 1 calc R . . C12 C 0.08546(6) 0.7900(4) 0.6010(3) 0.0337(6) Uani 1 1 d . . . H12 H 0.0912 0.6610 0.5625 0.040 Uiso 1 1 calc R . . C13 C 0.07100(6) 0.7789(4) 0.7906(3) 0.0319(5) Uani 1 1 d . . . H13 H 0.0565 0.6661 0.8001 0.038 Uiso 1 1 calc R . . C14 C 0.10305(5) 0.9480(4) 1.0460(3) 0.0289(5) Uani 1 1 d . . . H14 H 0.1035 0.9150 1.1757 0.035 Uiso 1 1 calc R . . C15 C 0.07060(6) 1.0479(4) 0.9838(3) 0.0350(5) Uani 1 1 d . . . H15 H 0.0635 1.1612 1.0346 0.042 Uiso 1 1 calc R . . C16 C 0.05292(6) 0.9577(5) 0.8481(4) 0.0366(6) Uani 1 1 d . . . C17 C 0.01880(7) 1.0176(6) 0.7615(5) 0.0554(9) Uani 1 1 d . . . H17A H 0.0105 1.1247 0.8265 0.083 Uiso 1 1 calc R . . H17B H 0.0030 0.9136 0.7657 0.083 Uiso 1 1 calc R . . H17C H 0.0210 1.0528 0.6368 0.083 Uiso 1 1 calc R . . C18 C 0.21267(8) 0.3482(5) 1.2857(4) 0.0450(7) Uani 1 1 d . . . H18A H 0.2194 0.3155 1.1670 0.067 Uiso 1 1 calc R . . H18B H 0.1944 0.2658 1.3163 0.067 Uiso 1 1 calc R . . H18C H 0.2318 0.3332 1.3742 0.067 Uiso 1 1 calc R . . C19 C 0.19140(8) 0.6083(5) 1.4787(4) 0.0471(7) Uani 1 1 d . . . H19A H 0.2107 0.5841 1.5639 0.071 Uiso 1 1 calc R . . H19B H 0.1724 0.5327 1.5105 0.071 Uiso 1 1 calc R . . H19C H 0.1855 0.7410 1.4824 0.071 Uiso 1 1 calc R . . C20 C 0.18175(6) 1.0541(5) 0.8322(4) 0.0378(6) Uani 1 1 d . . . H20A H 0.1689 1.1253 0.7387 0.057 Uiso 1 1 calc R . . H20B H 0.1978 0.9732 0.7776 0.057 Uiso 1 1 calc R . . H20C H 0.1938 1.1406 0.9156 0.057 Uiso 1 1 calc R . . O1 O 0.17594(4) 0.4953(3) 0.9734(2) 0.0330(4) Uani 1 1 d . . . H1 H 0.1948 0.5185 0.9380 0.049 Uiso 1 1 calc R . . O2 O 0.13362(5) 0.3667(3) 1.2543(2) 0.0365(4) Uani 1 1 d . . . H2A H 0.1349 0.2904 1.1705 0.055 Uiso 1 1 calc R . . O3 O 0.23390(5) 0.6973(3) 1.0439(3) 0.0426(5) Uani 1 1 d . . . O4 O 0.06374(5) 0.8770(3) 0.4598(3) 0.0436(5) Uani 1 1 d . . . H4 H 0.0499 0.7983 0.4168 0.065 Uiso 1 1 calc R . . O5 O 0.13283(4) 1.0613(3) 1.0084(2) 0.0305(4) Uani 1 1 d . . . O6 O 0.07160(7) 0.2822(4) 0.4193(4) 0.0665(7) Uani 1 1 d . . . H6A H 0.0670 0.1682 0.4240 0.100 Uiso 1 1 d R . . H6B H 0.0859 0.2957 0.3447 0.100 Uiso 1 1 d R . . O7 O 0.02312(6) 0.5561(4) 0.3649(4) 0.0605(6) Uani 1 1 d . . . H7A H 0.0198 0.5558 0.2535 0.091 Uiso 0.74(8) 1 d PR A 1 H7B H 0.0059 0.5498 0.4212 0.091 Uiso 0.26(8) 1 d PR A 2 H7C H 0.0368 0.4723 0.3976 0.091 Uiso 1 1 d R . . O8 O 0.0000 0.5104(12) 0.0000 0.120(2) Uani 1 2 d SU . . 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 C1 0.0227(11) 0.0254(13) 0.0390(11) -0.0074(9) 0.0010(8) -0.0018(9) C2 0.0240(12) 0.0317(15) 0.0570(15) -0.0061(11) -0.0005(10) -0.0026(10) C3 0.0247(12) 0.0459(17) 0.0490(14) -0.0103(12) -0.0041(10) 0.0036(11) C4 0.0298(12) 0.0366(14) 0.0353(11) -0.0032(10) -0.0024(9) 0.0036(11) C5 0.0246(10) 0.0267(13) 0.0329(10) -0.0017(9) 0.0000(8) 0.0004(9) C6 0.0274(11) 0.0249(12) 0.0328(10) -0.0012(9) 0.0023(8) -0.0019(9) C8 0.0195(10) 0.0255(12) 0.0354(10) -0.0025(9) 0.0002(8) -0.0031(8) C9 0.0232(10) 0.0239(12) 0.0349(11) -0.0006(9) 0.0037(8) -0.0005(9) C7 0.0257(11) 0.0313(14) 0.0379(11) -0.0003(10) 0.0008(9) -0.0054(9) C10 0.0204(10) 0.0219(12) 0.0395(11) -0.0034(9) 0.0041(8) -0.0003(9) C11 0.0293(12) 0.0326(14) 0.0358(11) -0.0004(9) 0.0020(9) -0.0024(10) C12 0.0326(12) 0.0339(14) 0.0336(11) -0.0014(10) -0.0040(9) -0.0027(10) C13 0.0240(11) 0.0331(14) 0.0379(12) -0.0007(10) -0.0024(9) -0.0031(9) C14 0.0209(10) 0.0299(13) 0.0354(11) -0.0051(9) 0.0001(8) -0.0018(9) C15 0.0255(11) 0.0367(14) 0.0429(12) -0.0042(11) 0.0039(9) 0.0060(10) C16 0.0222(11) 0.0475(16) 0.0394(12) 0.0012(11) -0.0011(9) 0.0033(11) C17 0.0304(14) 0.072(3) 0.0617(17) -0.0073(16) -0.0094(12) 0.0105(14) C18 0.0434(15) 0.0398(17) 0.0508(15) 0.0028(12) -0.0028(11) 0.0151(13) C19 0.0423(14) 0.059(2) 0.0386(13) -0.0086(13) -0.0033(11) 0.0100(14) C20 0.0280(12) 0.0357(15) 0.0503(13) -0.0001(11) 0.0062(10) -0.0063(11) O1 0.0325(9) 0.0296(10) 0.0370(8) -0.0062(7) 0.0034(6) 0.0019(7) O2 0.0395(9) 0.0293(10) 0.0408(9) 0.0042(7) 0.0043(7) -0.0011(8) O3 0.0261(9) 0.0475(13) 0.0547(11) 0.0011(9) 0.0062(8) 0.0056(8) O4 0.0420(11) 0.0458(12) 0.0410(9) 0.0038(8) -0.0107(8) -0.0047(9) O5 0.0221(8) 0.0239(9) 0.0451(8) -0.0062(7) 0.0013(6) -0.0002(6) O6 0.0568(15) 0.0511(15) 0.0944(18) 0.0118(13) 0.0235(13) 0.0083(12) O7 0.0529(13) 0.0517(15) 0.0745(14) 0.0005(12) -0.0108(11) 0.0001(12) O8 0.120(3) 0.128(3) 0.111(2) 0.000 0.0061(18) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.516(3) . ? C1 C10 1.569(3) . ? C1 C5 1.571(4) . ? C1 H1A 0.9800 . ? C2 C3 1.437(4) . ? C2 O3 1.456(3) . ? C2 H2 0.9800 . ? C3 O3 1.445(4) . ? C3 C4 1.518(4) . ? C3 H3 0.9800 . ? C4 C18 1.531(4) . ? C4 C19 1.538(3) . ? C4 C5 1.586(3) . ? C5 O1 1.423(3) . ? C5 C6 1.538(3) . ? C6 O2 1.431(3) . ? C6 C7 1.532(3) . ? C6 H6 0.9800 . ? C8 C7 1.529(3) . ? C8 C14 1.551(3) . ? C8 C9 1.555(3) . ? C8 C13 1.564(3) . ? C9 C10 1.519(3) . ? C9 C11 1.533(3) . ? C9 H9 0.9800 . ? C7 H7E 0.9700 . ? C7 H7D 0.9700 . ? C10 O5 1.459(3) . ? C10 C20 1.527(3) . ? C11 C12 1.512(3) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 O4 1.428(3) . ? C12 C13 1.548(3) . ? C12 H12 0.9800 . ? C13 C16 1.517(4) . ? C13 H13 0.9800 . ? C14 O5 1.458(3) . ? C14 C15 1.495(3) . ? C14 H14 0.9800 . ? C15 C16 1.331(4) . ? C15 H15 0.9300 . ? C16 C17 1.499(4) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? O1 H1 0.8200 . ? O2 H2A 0.8200 . ? O4 H4 0.8200 . ? O6 H6A 0.8199 . ? O6 H6B 0.8203 . ? O7 H7A 0.8200 . ? O7 H7B 0.8200 . ? O7 H7C 0.8198 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C10 117.2(2) . . ? C2 C1 C5 102.7(2) . . ? C10 C1 C5 121.7(2) . . ? C2 C1 H1A 104.4 . . ? C10 C1 H1A 104.4 . . ? C5 C1 H1A 104.4 . . ? C3 C2 O3 59.92(18) . . ? C3 C2 C1 109.0(2) . . ? O3 C2 C1 114.4(2) . . ? C3 C2 H2 119.7 . . ? O3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 O3 60.69(18) . . ? C2 C3 C4 110.7(2) . . ? O3 C3 C4 114.6(2) . . ? C2 C3 H3 119.1 . . ? O3 C3 H3 119.1 . . ? C4 C3 H3 119.1 . . ? C3 C4 C18 111.0(2) . . ? C3 C4 C19 107.2(2) . . ? C18 C4 C19 108.7(2) . . ? C3 C4 C5 101.4(2) . . ? C18 C4 C5 114.8(2) . . ? C19 C4 C5 113.3(2) . . ? O1 C5 C6 105.75(19) . . ? O1 C5 C1 112.52(19) . . ? C6 C5 C1 112.5(2) . . ? O1 C5 C4 109.19(18) . . ? C6 C5 C4 114.10(19) . . ? C1 C5 C4 102.90(19) . . ? O2 C6 C7 107.9(2) . . ? O2 C6 C5 110.8(2) . . ? C7 C6 C5 115.69(18) . . ? O2 C6 H6 107.4 . . ? C7 C6 H6 107.4 . . ? C5 C6 H6 107.4 . . ? C7 C8 C14 114.93(19) . . ? C7 C8 C9 114.05(19) . . ? C14 C8 C9 101.94(18) . . ? C7 C8 C13 113.38(19) . . ? C14 C8 C13 105.53(18) . . ? C9 C8 C13 105.88(18) . . ? C10 C9 C11 115.7(2) . . ? C10 C9 C8 103.22(17) . . ? C11 C9 C8 103.91(18) . . ? C10 C9 H9 111.1 . . ? C11 C9 H9 111.1 . . ? C8 C9 H9 111.1 . . ? C8 C7 C6 118.5(2) . . ? C8 C7 H7E 107.7 . . ? C6 C7 H7E 107.7 . . ? C8 C7 H7D 107.7 . . ? C6 C7 H7D 107.7 . . ? H7E C7 H7D 107.1 . . ? O5 C10 C9 101.62(17) . . ? O5 C10 C20 106.96(19) . . ? C9 C10 C20 113.2(2) . . ? O5 C10 C1 107.33(18) . . ? C9 C10 C1 114.44(19) . . ? C20 C10 C1 112.24(19) . . ? C12 C11 C9 102.2(2) . . ? C12 C11 H11A 111.3 . . ? C9 C11 H11A 111.3 . . ? C12 C11 H11B 111.3 . . ? C9 C11 H11B 111.3 . . ? H11A C11 H11B 109.2 . . ? O4 C12 C11 111.0(2) . . ? O4 C12 C13 115.8(2) . . ? C11 C12 C13 103.18(19) . . ? O4 C12 H12 108.9 . . ? C11 C12 H12 108.9 . . ? C13 C12 H12 108.9 . . ? C16 C13 C12 114.9(2) . . ? C16 C13 C8 104.37(19) . . ? C12 C13 C8 103.74(19) . . ? C16 C13 H13 111.1 . . ? C12 C13 H13 111.1 . . ? C8 C13 H13 111.1 . . ? O5 C14 C15 111.3(2) . . ? O5 C14 C8 107.06(16) . . ? C15 C14 C8 105.11(19) . . ? O5 C14 H14 111.0 . . ? C15 C14 H14 111.0 . . ? C8 C14 H14 111.0 . . ? C16 C15 C14 113.0(2) . . ? C16 C15 H15 123.5 . . ? C14 C15 H15 123.5 . . ? C15 C16 C17 125.7(3) . . ? C15 C16 C13 111.9(2) . . ? C17 C16 C13 122.4(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C4 C19 H19A 109.5 . . ? C4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C10 C20 H20A 109.5 . . ? C10 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C10 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C5 O1 H1 109.5 . . ? C6 O2 H2A 109.5 . . ? C3 O3 C2 59.39(18) . . ? C12 O4 H4 109.5 . . ? C14 O5 C10 107.17(17) . . ? H6A O6 H6B 107.7 . . ? H7A O7 H7B 115.4 . . ? H7A O7 H7C 110.0 . . ? H7B O7 H7C 111.2 . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 68.95 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.707 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.079 # start Validation Reply Form _vrf_PLAT306_cu_161129b_0m ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O8 Check RESPONSE: This is due to the special position of O8 atom residing on a two-fold axis which results in the unsuitable assignment of hydrogen positions. ; # end Validation Reply Form _shelx_res_file ; TITL cu_161129B_0m in C2 CELL 1.54178 39.2831 7.0114 7.3524 90.000 94.433 90.000 ZERR 4.00 0.0049 0.0009 0.0009 0.000 0.002 0.000 LATT -7 SYMM -X, Y, -Z SFAC C H O UNIT 80 128 30 OMIT 0 2 1 OMIT 2 2 1 OMIT 2 0 0 OMIT 4 0 0 OMIT -3.00 138.00 L.S. 20 EXTI 0.00402 ACTA BOND $H FMAP 2 PLAN 20 ISOR 0.001 0.002 O8 WGHT 0.127200 0.848900 FVAR 0.631850 0.743770 TEMP 24 C1 1 0.176261 0.824501 1.100854 11.000000 0.022710 0.025350 = 0.038960 -0.007380 0.001030 -0.001850 AFIX 13 H1A 2 0.167712 0.884954 1.208539 11.000000 -1.200000 AFIX 0 C2 1 0.214704 0.846787 1.127906 11.000000 0.024040 0.031700 = 0.056980 -0.006070 -0.000490 -0.002560 AFIX 13 H2 2 0.224675 0.974289 1.144739 11.000000 -1.200000 AFIX 0 C3 1 0.228605 0.690393 1.236097 11.000000 0.024720 0.045950 = 0.049040 -0.010260 -0.004120 0.003630 AFIX 13 H3 2 0.247996 0.713636 1.325376 11.000000 -1.200000 AFIX 0 C4 1 0.200486 0.555606 1.285245 11.000000 0.029810 0.036580 = 0.035310 -0.003190 -0.002390 0.003580 C5 1 0.171131 0.605010 1.132129 11.000000 0.024560 0.026710 = 0.032940 -0.001680 0.000020 0.000420 C6 1 0.134971 0.556865 1.184734 11.000000 0.027410 0.024940 = 0.032840 -0.001230 0.002290 -0.001890 AFIX 13 H6 2 0.129799 0.643599 1.283424 11.000000 -1.200000 AFIX 0 C8 1 0.103610 0.766073 0.926194 11.000000 0.019540 0.025480 = 0.035420 -0.002550 0.000180 -0.003130 C9 1 0.134336 0.806324 0.810634 11.000000 0.023200 0.023920 = 0.034940 -0.000640 0.003710 -0.000510 AFIX 13 H9 2 0.145896 0.687770 0.780874 11.000000 -1.200000 AFIX 0 C7 1 0.106366 0.578424 1.032216 11.000000 0.025740 0.031350 = 0.037860 -0.000300 0.000850 -0.005360 AFIX 23 H7E 2 0.108902 0.476525 0.945057 11.000000 -1.200000 H7D 2 0.084821 0.557831 1.085355 11.000000 -1.200000 AFIX 0 C10 1 0.157423 0.931901 0.935091 11.000000 0.020430 0.021910 = 0.039520 -0.003400 0.004060 -0.000270 C11 1 0.118053 0.902885 0.638153 11.000000 0.029330 0.032630 = 0.035760 -0.000360 0.002000 -0.002440 AFIX 23 H11A 2 0.113298 1.036377 0.659815 11.000000 -1.200000 H11B 2 0.132594 0.892574 0.537814 11.000000 -1.200000 AFIX 0 C12 1 0.085458 0.790001 0.600956 11.000000 0.032570 0.033920 = 0.033640 -0.001390 -0.004050 -0.002710 AFIX 13 H12 2 0.091247 0.660956 0.562460 11.000000 -1.200000 AFIX 0 C13 1 0.070995 0.778916 0.790620 11.000000 0.024020 0.033100 = 0.037880 -0.000740 -0.002370 -0.003080 AFIX 13 H13 2 0.056503 0.666129 0.800073 11.000000 -1.200000 AFIX 0 C14 1 0.103046 0.947973 1.046023 11.000000 0.020930 0.029910 = 0.035450 -0.005090 0.000070 -0.001800 AFIX 13 H14 2 0.103490 0.915042 1.175722 11.000000 -1.200000 AFIX 0 C15 1 0.070605 1.047865 0.983777 11.000000 0.025520 0.036750 = 0.042850 -0.004210 0.003950 0.006020 AFIX 43 H15 2 0.063517 1.161225 1.034589 11.000000 -1.200000 AFIX 0 C16 1 0.052921 0.957684 0.848071 11.000000 0.022210 0.047530 = 0.039440 0.001220 -0.001090 0.003290 C17 1 0.018799 1.017591 0.761471 11.000000 0.030400 0.071990 = 0.061700 -0.007250 -0.009430 0.010460 AFIX 137 H17A 2 0.010537 1.124686 0.826480 11.000000 -1.500000 H17B 2 0.002980 0.913612 0.765685 11.000000 -1.500000 H17C 2 0.021025 1.052844 0.636781 11.000000 -1.500000 AFIX 0 C18 1 0.212670 0.348193 1.285719 11.000000 0.043380 0.039750 = 0.050780 0.002810 -0.002830 0.015060 AFIX 137 H18A 2 0.219445 0.315503 1.166968 11.000000 -1.500000 H18B 2 0.194443 0.265816 1.316262 11.000000 -1.500000 H18C 2 0.231763 0.333196 1.374223 11.000000 -1.500000 AFIX 0 C19 1 0.191400 0.608316 1.478653 11.000000 0.042250 0.059320 = 0.038580 -0.008640 -0.003340 0.010010 AFIX 137 H19A 2 0.210680 0.584142 1.563875 11.000000 -1.500000 H19B 2 0.172371 0.532694 1.510464 11.000000 -1.500000 H19C 2 0.185475 0.741019 1.482364 11.000000 -1.500000 AFIX 0 C20 1 0.181750 1.054077 0.832219 11.000000 0.028020 0.035690 = 0.050310 -0.000070 0.006150 -0.006340 AFIX 137 H20A 2 0.168948 1.125287 0.738695 11.000000 -1.500000 H20B 2 0.197846 0.973195 0.777642 11.000000 -1.500000 H20C 2 0.193755 1.140572 0.915635 11.000000 -1.500000 AFIX 0 O1 3 0.175942 0.495257 0.973406 11.000000 0.032470 0.029610 = 0.037020 -0.006190 0.003450 0.001890 AFIX 147 H1 2 0.194789 0.518538 0.937984 11.000000 -1.500000 AFIX 0 O2 3 0.133622 0.366664 1.254264 11.000000 0.039510 0.029280 = 0.040790 0.004170 0.004340 -0.001120 AFIX 147 H2A 2 0.134905 0.290407 1.170511 11.000000 -1.500000 AFIX 0 O3 3 0.233904 0.697324 1.043871 11.000000 0.026100 0.047470 = 0.054650 0.001120 0.006160 0.005620 O4 3 0.063742 0.876987 0.459834 11.000000 0.041950 0.045830 = 0.040980 0.003810 -0.010740 -0.004670 AFIX 147 H4 2 0.049926 0.798305 0.416812 11.000000 -1.500000 AFIX 0 O5 3 0.132825 1.061320 1.008351 11.000000 0.022140 0.023880 = 0.045150 -0.006240 0.001280 -0.000160 O6 3 0.071596 0.282157 0.419348 11.000000 0.056850 0.051090 = 0.094360 0.011760 0.023540 0.008310 AFIX 3 H6A 2 0.067026 0.168237 0.423978 11.000000 -1.500000 H6B 2 0.085886 0.295657 0.344708 11.000000 -1.500000 AFIX 0 O7 3 0.023117 0.556056 0.364940 11.000000 0.052860 0.051670 = 0.074520 0.000460 -0.010810 0.000110 PART 1 AFIX 3 H7A 2 0.019767 0.555816 0.253460 21.000000 -1.500000 PART 2 H7B 2 0.005927 0.549826 0.421230 -21.000000 -1.500000 PART 0 H7C 2 0.036817 0.472306 0.397600 11.000000 -1.500000 AFIX 0 O8 3 0.000000 0.510403 0.000000 10.500000 0.119620 0.128420 = 0.110750 0.000000 0.006090 0.000000 Q1 1 0.000000 0.630800 0.000000 10.500000 0.050000 0.71 Q2 1 0.195900 0.577200 1.374700 11.000000 0.050000 0.42 Q3 1 0.130800 1.085000 1.118500 11.000000 0.050000 0.39 Q4 1 0.000000 0.445100 0.000000 10.500000 0.050000 0.33 Q5 1 0.231200 0.686200 1.142100 11.000000 0.050000 0.31 Q6 1 0.173600 0.479000 1.091200 11.000000 0.050000 0.29 Q7 1 0.170400 0.705900 1.075100 11.000000 0.050000 0.28 Q8 1 0.176800 0.585600 1.060800 11.000000 0.050000 0.25 Q9 1 0.071300 1.063400 0.874900 11.000000 0.050000 0.25 Q10 1 0.077800 0.785500 0.700100 11.000000 0.050000 0.25 Q11 1 0.221200 0.999400 1.072500 11.000000 0.050000 0.25 Q12 1 0.173500 1.057800 1.230500 11.000000 0.050000 0.25 Q13 1 0.012700 0.931000 0.666100 11.000000 0.050000 0.25 Q14 1 0.128800 1.211600 0.933300 11.000000 0.050000 0.23 Q15 1 0.179200 0.327100 0.962200 11.000000 0.050000 0.23 Q16 1 0.065900 0.860200 0.344400 11.000000 0.050000 0.23 Q17 1 0.173800 0.820200 0.997200 11.000000 0.050000 0.22 Q18 1 0.143500 0.861800 0.875900 11.000000 0.050000 0.22 Q19 1 0.066100 0.275700 0.532000 11.000000 0.050000 0.22 Q20 1 0.123200 0.891900 0.738200 11.000000 0.050000 0.21 HKLF 4 END ; _shelx_hkl_file ; 0 0 1 5885.00 41.30 0 0 -2 991.37 4.71 0 0 2 1338.00 7.30 0 0 -3 225.99 2.53 0 0 -3 193.97 2.67 0 0 -4 696.16 6.11 0 0 4 623.00 5.89 0 0 -5 399.36 5.41 0 0 5 406.67 5.60 0 0 -6 16.01 1.34 0 0 6 19.56 1.50 0 0 7 3.59 0.87 0 0 7 3.03 0.89 0 0 8 9.96 1.13 0 -2 0 1755.00 10.14 0 -2 0 1617.00 9.92 0 -2 -1 2678.00 16.03 0 -2 1 2785.00 12.67 0 -2 1 2831.00 13.89 0 2 1 0.02 0.07 0 -2 -2 863.53 5.52 0 -2 -2 829.70 5.51 0 -2 -2 665.61 4.17 0 2 -2 657.86 4.85 0 2 2 881.84 5.58 0 -2 -3 1011.00 6.64 0 -2 -3 963.79 6.80 0 -2 -3 979.24 6.46 0 2 -3 796.83 6.33 0 2 3 981.92 6.54 0 -2 -4 527.52 5.86 0 -2 -4 404.23 5.01 0 -2 4 369.56 5.01 0 2 -4 337.76 4.81 0 2 4 326.30 4.32 0 2 4 387.94 5.03 0 -2 -5 148.44 3.53 0 -2 -5 105.28 2.85 0 -2 5 109.60 3.15 0 2 -5 98.72 2.99 0 2 5 107.80 3.01 0 -2 -6 741.39 8.73 0 -2 6 517.70 7.36 0 -2 6 549.80 7.51 0 2 6 536.85 7.44 0 2 6 555.83 7.12 0 -2 -7 101.62 3.24 0 -2 7 67.44 2.67 0 -2 7 83.16 2.99 0 -2 7 78.03 2.74 0 -2 7 78.63 2.85 0 2 7 79.85 2.89 0 2 7 68.29 2.61 0 -2 8 26.99 1.51 0 -2 8 25.43 1.40 0 2 8 27.72 1.46 0 2 8 24.35 1.36 0 -4 0 2293.00 11.01 0 -4 0 2319.00 11.04 0 -4 0 2405.00 11.32 0 4 0 2324.00 11.10 0 -4 -1 409.88 5.02 0 -4 -1 414.79 5.00 0 -4 -1 439.73 5.21 0 4 1 419.80 5.09 0 -4 -2 117.67 2.91 0 -4 -2 144.74 3.21 0 -4 -2 130.27 3.06 0 -4 -2 127.92 3.05 0 4 -2 101.60 2.54 0 4 2 118.01 2.91 0 -4 -3 170.81 3.80 0 -4 -3 133.99 3.35 0 -4 -3 161.43 3.65 0 -4 3 144.48 3.27 0 4 -3 114.89 3.00 0 -4 -4 5.26 1.02 0 -4 -4 5.49 1.05 0 -4 -4 2.68 0.75 0 -4 -4 4.62 0.99 0 -4 -4 2.98 0.75 0 -4 4 13.28 1.24 0 4 -4 4.46 0.96 0 4 4 3.96 0.91 0 -4 -5 302.60 5.54 0 -4 -5 385.68 6.42 0 -4 -5 405.90 6.56 0 -4 5 289.78 5.38 0 -4 5 279.49 5.45 0 -4 5 321.30 5.81 0 4 5 303.24 5.68 0 -4 -6 36.86 1.93 0 -4 -6 48.64 2.37 0 -4 6 33.51 1.89 0 -4 6 40.56 2.05 0 -4 6 38.55 2.08 0 -4 6 42.22 2.20 0 4 6 35.73 2.05 0 4 6 38.74 2.05 0 -4 -7 77.39 2.52 0 -4 7 62.28 2.12 0 -4 7 60.94 2.21 0 -4 7 65.67 2.34 0 4 7 60.36 2.24 0 -6 -1 1.41 0.78 0 -6 -1 0.84 0.76 0 -6 -1 0.95 0.64 0 -6 -2 93.64 3.23 0 -6 -2 78.47 2.95 0 -6 -2 88.34 2.98 0 -6 -2 84.94 3.08 0 -6 -2 84.10 3.03 0 -6 -3 107.97 3.46 0 -6 -3 94.68 3.25 0 -6 -3 113.11 3.43 0 -6 -3 101.17 3.36 0 -6 -3 101.55 3.32 0 6 3 84.56 2.97 0 -6 -4 178.57 4.22 0 -6 -4 154.72 3.98 0 -6 -4 194.50 4.22 0 -6 -4 191.30 4.34 0 -6 -4 170.81 4.14 0 -6 4 150.14 3.65 0 6 4 141.03 3.73 0 -6 -5 6.70 0.98 0 -6 -5 5.52 0.91 0 -6 -5 8.50 1.10 0 -6 -5 5.97 0.94 0 -6 5 4.93 0.81 0 -6 5 6.03 0.92 0 6 5 3.84 0.78 0 -6 -6 25.83 1.23 0 -6 -6 29.77 1.33 0 -6 6 26.18 1.23 0 -6 6 28.13 1.23 0 6 6 22.21 1.16 -1 -1 8 29.06 1.68 -1 -1 8 27.76 1.50 -1 1 8 27.59 1.59 -1 -1 7 23.10 1.68 -1 -1 7 22.28 1.71 -1 -1 7 23.65 1.70 -1 1 7 20.73 1.51 -1 1 7 26.65 1.78 -1 1 7 23.52 1.73 -1 -1 6 37.67 2.03 -1 1 6 37.14 1.95 1 1 -6 33.58 1.88 -1 -1 5 50.56 2.10 -1 1 5 41.81 1.83 1 1 -5 39.93 1.83 -1 -1 4 20.62 1.21 -1 1 4 21.60 1.18 1 -1 -4 25.46 1.21 1 -1 -4 20.83 1.10 1 1 -4 20.85 1.20 -1 1 3 33.33 1.03 1 -1 -3 33.60 1.03 1 -1 -3 33.44 1.18 1 -1 -3 29.23 1.05 1 1 -3 29.02 1.15 -1 1 2 1718.00 34.99 1 -1 -2 1624.00 28.01 1 -1 -2 1624.00 10.18 1 1 -2 1255.00 5.83 -1 -1 1 2020.00 19.50 1 -1 -1 2095.00 9.95 -1 -1 0 3180.00 39.86 1 -1 0 3183.00 39.40 1 1 0 3423.00 38.96 -1 -1 -1 5105.00 61.02 1 -1 1 5507.00 45.15 1 1 1 5024.00 61.76 -1 -1 -2 762.76 4.18 -1 -1 -2 715.03 4.22 -1 -1 -2 634.68 3.85 -1 1 -2 65.96 1.35 1 1 2 795.04 4.26 -1 -1 -3 1890.00 10.94 -1 -1 -3 1757.00 10.67 -1 1 -3 1551.00 8.07 1 1 3 2008.00 9.86 -1 -1 -4 260.15 3.55 -1 -1 -4 235.85 3.54 -1 1 -4 232.48 3.75 1 -1 4 229.04 3.72 1 1 4 215.11 3.43 -1 -1 -5 1.80 0.62 -1 1 -5 2.18 0.71 1 -1 5 1.88 0.61 1 1 5 1.58 0.53 1 1 5 2.01 0.62 -1 1 -6 40.93 2.09 1 -1 6 44.07 2.19 1 1 6 48.72 2.17 1 -1 7 92.67 3.12 1 -1 7 99.56 3.32 1 -1 7 100.18 3.12 1 1 7 83.17 2.81 1 1 7 102.39 3.25 1 1 7 91.87 3.13 1 -1 8 11.01 1.16 1 1 8 10.44 1.05 1 1 8 9.52 1.04 -1 -3 8 48.11 1.68 -1 -3 8 47.19 1.59 -1 -3 8 51.05 1.78 -1 3 8 49.49 1.73 -1 -3 7 64.05 2.48 -1 -3 7 71.83 2.61 -1 -3 7 66.96 2.49 -1 -3 7 70.72 2.66 -1 3 7 69.30 2.62 -1 3 7 56.22 2.20 1 -3 -7 88.91 2.94 -1 -3 6 63.34 2.63 -1 -3 6 68.37 2.75 -1 -3 6 66.28 2.73 -1 -3 6 69.31 2.82 -1 3 6 59.02 2.65 -1 3 6 61.58 2.57 -1 3 6 56.30 2.41 1 -3 -6 89.65 3.23 -1 -3 5 238.41 4.79 -1 3 5 239.76 4.79 1 -3 -5 307.66 5.42 1 -3 -5 196.23 4.24 1 3 -5 200.24 4.46 -1 -3 4 811.41 7.89 -1 3 4 889.29 7.90 -1 3 4 800.35 7.96 1 -3 -4 1016.00 8.98 1 -3 -4 790.56 7.86 1 -3 -4 873.57 7.75 1 3 -4 655.20 7.26 -1 -3 3 17.60 1.09 -1 3 3 17.36 1.13 1 -3 -3 18.52 1.16 1 -3 -3 20.05 1.24 1 -3 -3 30.52 1.48 1 -3 -3 18.74 1.17 1 3 -3 13.13 0.99 -1 3 2 750.11 6.20 1 -3 -2 729.41 6.11 1 -3 -2 720.75 6.10 1 -3 -2 739.48 6.14 1 3 -2 573.22 5.28 -1 -3 1 620.93 4.28 -1 -3 1 654.94 4.71 -1 3 1 616.35 5.17 1 -3 -1 638.86 5.26 1 -3 -1 642.44 5.19 1 -3 -1 588.37 5.04 1 3 -1 607.54 4.23 -1 -3 0 583.35 4.58 -1 -3 0 570.87 4.59 -1 3 0 573.68 4.58 1 -3 0 574.25 4.58 1 -3 0 568.23 4.46 1 3 0 576.53 4.57 -1 -3 -1 1909.00 12.54 -1 -3 -1 1919.00 12.48 -1 -3 -1 1798.00 8.82 -1 -3 -1 1331.00 6.50 -1 3 -1 1779.00 7.38 1 -3 1 1773.00 27.46 1 -3 1 1878.00 10.42 1 3 1 1835.00 11.23 -1 -3 -2 25.89 1.22 -1 -3 -2 24.50 1.19 -1 -3 -2 27.57 1.27 -1 3 -2 18.20 1.01 1 3 2 24.32 1.18 -1 -3 -3 136.53 2.92 -1 -3 -3 155.81 3.20 -1 -3 -3 127.70 2.88 -1 -3 -3 152.55 3.08 -1 3 -3 103.35 2.56 1 -3 3 131.85 2.86 1 3 3 135.55 2.91 1 3 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21.25 1.49 28 -2 -6 24.27 1.63 28 -2 -6 27.21 1.55 28 2 -6 27.23 1.60 -28 -2 5 313.17 5.56 -28 2 5 262.56 5.03 -28 2 5 317.07 5.74 28 -2 -5 391.63 6.34 28 -2 -5 342.09 5.58 28 2 -5 416.58 6.44 -28 -2 4 83.79 3.06 -28 2 4 93.22 3.09 -28 2 4 95.29 3.26 28 -2 -4 113.56 3.56 28 -2 -4 116.97 3.56 28 -2 -4 110.99 3.52 28 2 -4 135.12 3.91 -28 2 3 138.52 3.64 28 -2 -3 137.46 3.58 28 -2 -3 153.23 4.02 28 -2 -3 138.27 3.65 28 2 -3 196.06 4.31 -28 -2 2 111.09 3.31 -28 2 2 123.61 3.31 28 -2 -2 123.39 3.46 28 -2 -2 125.62 3.34 28 -2 -2 124.78 3.56 28 -2 -2 123.88 3.49 28 2 -2 157.01 3.89 28 2 -2 178.85 4.15 -28 -2 1 17.64 1.51 28 -2 -1 18.46 1.50 28 -2 -1 18.66 1.33 28 -2 -1 22.27 1.65 28 -2 -1 20.01 1.52 28 2 -1 26.65 1.66 28 2 -1 28.80 1.82 28 2 -1 32.88 1.80 -28 -2 0 158.62 3.90 -28 -2 0 95.70 2.81 28 -2 0 165.15 3.97 28 -2 0 163.30 3.73 28 -2 0 174.68 4.05 28 2 0 227.17 4.56 28 2 0 244.73 4.81 28 2 0 233.09 4.65 -28 -2 -1 487.16 6.86 -28 -2 -1 387.89 6.04 -28 -2 -1 255.77 4.73 28 -2 1 404.93 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32.14 1.78 28 -4 -4 40.34 2.05 28 -4 -4 34.27 1.95 28 -4 -4 37.92 2.02 28 4 -4 43.83 2.16 -28 -4 3 17.17 1.56 -28 -4 3 15.61 1.37 -28 4 3 18.43 1.50 -28 4 3 18.13 1.55 28 -4 -3 19.61 1.58 28 -4 -3 26.53 1.81 28 -4 -3 19.55 1.63 28 -4 -3 22.29 1.71 -28 -4 2 98.87 3.33 -28 -4 2 84.01 3.04 -28 -4 2 116.57 3.39 -28 4 2 112.47 3.47 28 -4 -2 106.71 3.45 28 -4 -2 130.14 3.74 28 -4 -2 122.14 3.47 28 -4 -2 118.25 3.39 28 -4 -2 127.64 3.69 28 -4 -2 120.43 3.59 28 -4 -2 103.75 3.37 28 -4 -2 132.06 3.83 28 4 -2 181.46 4.21 -28 -4 1 145.89 4.00 -28 -4 1 125.54 3.71 -28 -4 1 184.56 4.41 -28 4 1 180.28 4.36 28 -4 -1 162.94 4.23 28 -4 -1 183.78 4.42 28 -4 -1 176.47 4.22 28 -4 -1 165.39 4.12 28 -4 -1 187.06 4.44 28 -4 -1 159.17 3.95 28 -4 -1 156.23 4.08 28 -4 -1 203.06 4.72 28 4 -1 280.08 5.41 -28 -4 0 345.16 5.98 -28 -4 0 271.49 5.42 -28 -4 0 430.35 6.79 28 -4 0 355.48 6.06 28 -4 0 373.21 6.20 28 -4 0 384.77 6.26 28 -4 0 378.18 6.29 28 -4 0 399.64 6.41 28 -4 0 337.20 5.78 28 -4 0 422.13 6.71 28 4 0 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193.84 3.52 -40 0 -4 24.12 1.06 40 2 -5 27.40 1.18 -40 2 4 13.34 1.00 40 -2 -4 13.06 1.06 40 2 -4 15.75 1.18 -40 -2 3 62.70 2.21 40 -2 -3 69.29 2.41 40 -2 -3 68.56 2.21 40 2 -3 86.89 2.61 40 2 -3 85.64 2.57 -40 -2 2 6.11 0.96 40 -2 -2 7.38 1.05 40 -2 -2 7.23 1.09 40 2 -2 6.98 1.00 40 2 -2 7.23 1.05 40 -2 -1 21.94 1.57 40 -2 -1 23.17 1.54 40 2 -1 27.11 1.76 40 -2 0 58.46 2.41 40 2 0 70.07 2.52 40 2 0 78.71 2.74 -40 -2 -1 22.94 1.43 40 -2 1 32.67 1.78 40 2 1 41.38 2.01 40 2 1 39.74 1.88 -40 -2 -2 74.41 2.33 40 -2 2 93.81 2.57 40 2 2 122.12 3.11 -40 -2 -3 6.25 0.77 -40 -4 3 5.70 0.67 40 4 -3 8.02 0.79 -40 -4 2 28.98 1.31 -40 4 2 29.69 1.32 40 -4 -2 34.65 1.43 40 4 -2 39.97 1.54 -40 -4 1 6.64 0.77 -40 -4 1 7.08 0.74 -40 4 1 8.66 0.84 40 -4 -1 8.22 0.86 40 -4 -1 9.69 0.90 40 4 -1 11.32 0.96 40 4 -1 11.75 1.00 -40 -4 0 35.59 1.48 -40 4 0 43.72 1.54 40 -4 0 48.43 1.62 40 4 0 61.05 1.97 -40 -4 -1 1.78 0.49 -40 -4 -2 0.56 0.34 41 1 -5 54.27 1.62 41 -1 -4 37.18 1.61 41 1 -4 37.72 1.63 41 1 -4 36.79 1.53 41 -1 -3 45.88 2.02 41 1 -3 47.71 1.93 41 1 -3 47.22 2.02 41 -1 -2 95.74 2.79 41 -1 -2 112.68 3.20 41 1 -2 113.89 3.22 41 -1 -1 17.83 1.45 41 -1 -1 19.96 1.51 41 1 -1 19.11 1.44 41 1 -1 19.60 1.57 41 -1 0 17.08 1.46 41 1 0 17.83 1.46 41 1 0 19.98 1.52 41 -1 1 7.26 1.03 41 -1 2 11.59 1.09 41 1 2 15.37 1.26 -41 -1 -3 10.26 0.86 41 3 -4 25.49 1.14 -41 -3 3 19.42 1.14 -41 3 3 18.85 1.09 41 -3 -3 22.02 1.18 41 3 -3 25.85 1.33 -41 -3 2 9.03 0.92 -41 3 2 7.81 0.84 41 -3 -2 7.07 0.86 41 -3 -2 7.22 0.87 41 -3 -2 8.37 0.88 41 3 -2 9.62 0.98 41 3 -2 10.92 1.03 41 -3 -1 17.52 1.27 41 3 -1 19.44 1.34 -41 -3 0 34.11 1.53 41 -3 0 40.46 1.79 41 3 0 53.93 1.91 41 3 0 54.31 2.04 -41 -3 -1 16.78 1.12 41 -3 1 22.36 1.29 41 3 1 31.57 1.52 41 3 1 28.21 1.42 -41 -3 -2 1.88 0.50 42 0 -4 41.32 1.55 42 0 -3 1.57 0.63 42 0 -2 1.72 0.71 42 0 -1 87.98 2.75 42 0 -1 97.91 2.97 42 0 0 57.71 2.32 42 0 0 59.17 2.25 42 0 1 146.51 3.52 42 0 2 19.81 1.33 42 2 -4 8.14 0.81 42 -2 -3 17.71 1.21 42 2 -3 19.84 1.22 42 2 -3 18.96 1.22 42 -2 -2 11.62 1.07 42 -2 -2 10.70 1.06 42 2 -2 11.58 1.12 42 -2 -1 13.37 1.21 42 -2 -1 12.11 1.10 42 2 -1 16.05 1.32 42 -2 0 20.05 1.39 42 2 0 25.85 1.50 42 2 0 25.23 1.52 42 -2 1 64.02 2.18 42 2 1 72.93 2.35 42 2 1 72.87 2.22 -42 -2 -2 39.61 1.53 42 2 2 59.39 1.98 -42 -2 -3 1.05 0.37 43 1 -4 19.35 1.05 43 -1 -3 10.33 1.01 43 1 -3 9.83 0.99 43 -1 -2 17.09 1.19 43 -1 -2 16.57 1.29 43 1 -2 17.64 1.30 43 -1 -1 79.39 2.52 43 -1 -1 73.66 2.38 43 1 -1 80.26 2.40 43 1 -1 85.59 2.65 43 -1 0 18.07 1.35 43 1 0 21.18 1.42 43 1 0 22.09 1.42 43 -1 1 13.46 1.16 43 1 1 13.24 1.17 43 1 2 48.41 1.81 -43 -3 2 11.14 0.82 43 3 -2 12.61 0.88 43 3 -1 99.53 2.43 -43 -3 -1 25.19 1.12 44 0 -3 4.10 0.70 44 0 -2 97.90 2.66 44 0 -1 25.72 1.43 44 0 -1 27.19 1.53 44 0 0 53.43 2.05 44 0 0 52.96 1.93 44 0 1 0.10 0.46 44 -2 -2 19.09 1.14 44 2 -2 23.99 1.30 44 -2 -1 17.73 1.18 44 2 -1 22.71 1.32 44 -2 0 17.86 1.17 44 2 0 20.90 1.24 45 -1 -2 45.73 1.71 45 1 -2 49.94 1.80 45 -1 -1 48.70 1.79 45 -1 -1 48.72 1.76 45 1 -1 51.85 1.88 45 -1 0 0.90 0.49 45 1 0 1.36 0.52 45 1 0 1.08 0.52 0 0 0 0.00 0.00 ;