#============================================================================== data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 12 _journal_issue 4 _journal_year 2021 _journal_page_first 419 _journal_page_last 431 #============================================================================== data_PSMA _audit_creation_date 2021-10-16 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _chemical_name_common ? _chemical_name_systematic ; 4-((pyrrolidin-1-ylsulfonyl) methyl) aniline ; _chemical_formula_moiety 'C11 H16 N2 O2 S' _chemical_formula_sum 'C11 H16 N2 O2 S' _chemical_formula_weight 240.32 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' #============================================================================== #end of cif loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.736(5) _cell_length_b 5.807(5) _cell_length_c 16.079(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 112.351(5) _cell_angle_gamma 90.000(5) _cell_volume 1186.2(12) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_temperature 293(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _exptl_absorpt_coefficient_mu 0.261 _exptl_absorpt_correction_T_max 0.9497 _exptl_absorpt_correction_T_min 0.9259 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.346 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0285 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 10904 _diffrn_reflns_theta_full 24.98 _diffrn_reflns_theta_max 24.98 _diffrn_reflns_theta_min 1.67 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker axs kappa apex2 CCD Diffractometer' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 1757 _reflns_number_total 2081 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'APEX2/SAINT (Bruker, 2004)' _computing_data_collection 'APEX2 (Bruker, 2004)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2004)' _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SIR92 (Altornare et al., 1993)' _refine_diff_density_max 0.309 _refine_diff_density_min -0.189 _refine_diff_density_rms 0.052 _refine_ls_extinction_coef 0.011(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 154 _refine_ls_number_reflns 2081 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0347 _refine_ls_restrained_S_all 1.143 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.2989P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1024 _refine_ls_wR_factor_ref 0.1235 _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. ; _olex2_refinement_description ; 1.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B) 1.b Aromatic/amide H refined with riding coordinates: C5(H5), C6(H6), C2(H2), C3(H3) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 C4 C 0.78552(16) 0.3671(4) 0.13717(12) 0.0434(5) Uani 1 1 d . . . C5 C 0.75008(17) 0.5657(4) 0.16430(13) 0.0470(5) Uani 1 1 d . . . H5 H 0.7972 0.6847 0.1899 0.056 Uiso 1 1 calc R . . C6 C 0.64676(17) 0.5904(4) 0.15414(13) 0.0441(5) Uani 1 1 d . . . H6 H 0.6253 0.7255 0.1731 0.053 Uiso 1 1 calc R . . C1 C 0.57371(15) 0.4170(3) 0.11597(12) 0.0398(5) Uani 1 1 d . . . C2 C 0.60907(17) 0.2190(4) 0.08835(13) 0.0464(5) Uani 1 1 d . . . H2 H 0.5618 0.1002 0.0624 0.056 Uiso 1 1 calc R . . C3 C 0.71215(18) 0.1944(4) 0.09850(14) 0.0472(5) Uani 1 1 d . . . H3 H 0.7334 0.0596 0.0791 0.057 Uiso 1 1 calc R . . C7 C 0.46075(16) 0.4466(4) 0.10383(15) 0.0491(5) Uani 1 1 d . . . H7A H 0.4163 0.4003 0.0433 0.059 Uiso 1 1 calc R . . H7B H 0.4475 0.6083 0.1105 0.059 Uiso 1 1 calc R . . C8 C 0.2620(2) 0.5459(4) 0.17433(18) 0.0639(7) Uani 1 1 d . . . H8A H 0.3063 0.6720 0.1701 0.077 Uiso 1 1 calc R . . H8B H 0.2593 0.5470 0.2337 0.077 Uiso 1 1 calc R . . C9 C 0.1544(3) 0.5644(6) 0.1032(2) 0.0962(11) Uani 1 1 d . . . H9A H 0.1055 0.6250 0.1281 0.115 Uiso 1 1 calc R . . H9B H 0.1548 0.6659 0.0554 0.115 Uiso 1 1 calc R . . C10 C 0.1238(2) 0.3297(6) 0.0685(2) 0.0849(9) Uani 1 1 d . . . H10A H 0.0739 0.3336 0.0066 0.102 Uiso 1 1 calc R . . H10B H 0.0924 0.2476 0.1046 0.102 Uiso 1 1 calc R . . C11 C 0.22476(19) 0.2183(4) 0.07499(18) 0.0627(7) Uani 1 1 d . . . H11A H 0.2220 0.0527 0.0815 0.075 Uiso 1 1 calc R . . H11B H 0.2408 0.2524 0.0225 0.075 Uiso 1 1 calc R . . N1 N 0.88927(18) 0.3423(5) 0.14578(16) 0.0631(6) Uani 1 1 d . . . N2 N 0.30198(14) 0.3238(3) 0.15622(12) 0.0474(5) Uani 1 1 d . . . O1 O 0.48030(13) 0.3768(3) 0.26951(10) 0.0668(5) Uani 1 1 d . . . O2 O 0.43972(13) 0.0450(3) 0.16820(13) 0.0675(5) Uani 1 1 d . . . S1 S 0.42580(4) 0.28350(10) 0.18197(3) 0.0464(2) Uani 1 1 d . . . H1A H 0.911(2) 0.206(5) 0.147(2) 0.074(10) Uiso 1 1 d . . . H1B H 0.933(3) 0.438(6) 0.181(2) 0.094(11) Uiso 1 1 d . . . 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 C4 0.0450(12) 0.0510(12) 0.0360(10) 0.0030(8) 0.0174(9) -0.0021(9) C5 0.0522(13) 0.0444(12) 0.0435(11) -0.0043(9) 0.0173(9) -0.0119(9) C6 0.0584(13) 0.0361(10) 0.0415(10) -0.0009(8) 0.0231(10) -0.0003(9) C1 0.0435(11) 0.0430(11) 0.0346(9) 0.0075(8) 0.0167(8) 0.0016(9) C2 0.0498(13) 0.0440(12) 0.0434(11) -0.0063(9) 0.0153(10) -0.0096(9) C3 0.0549(13) 0.0435(12) 0.0473(11) -0.0066(9) 0.0239(10) 0.0013(9) C7 0.0482(12) 0.0541(13) 0.0478(11) 0.0160(10) 0.0214(10) 0.0063(10) C8 0.0621(15) 0.0638(16) 0.0720(16) -0.0068(12) 0.0326(13) 0.0089(12) C9 0.076(2) 0.099(3) 0.102(2) -0.0152(19) 0.0210(18) 0.0336(18) C10 0.0462(15) 0.112(3) 0.086(2) 0.0004(18) 0.0134(14) 0.0087(15) C11 0.0506(14) 0.0606(15) 0.0708(16) -0.0091(12) 0.0164(12) -0.0037(11) N1 0.0465(12) 0.0779(17) 0.0680(14) -0.0051(12) 0.0252(11) -0.0027(12) N2 0.0418(10) 0.0505(11) 0.0525(10) 0.0004(8) 0.0209(8) 0.0014(8) O1 0.0572(10) 0.0951(14) 0.0431(8) 0.0106(8) 0.0135(7) -0.0106(9) O2 0.0608(10) 0.0466(10) 0.1013(13) 0.0194(9) 0.0379(10) 0.0112(7) S1 0.0410(3) 0.0511(4) 0.0485(4) 0.0144(2) 0.0186(3) 0.0033(2) _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 C4 C5 1.385(3) . ? C4 C3 1.390(3) . ? C4 N1 1.386(3) . ? C5 H5 0.9300 . ? C5 C6 1.373(3) . ? C6 H6 0.9300 . ? C6 C1 1.389(3) . ? C1 C2 1.386(3) . ? C1 C7 1.498(3) . ? C2 H2 0.9300 . ? C2 C3 1.370(3) . ? C3 H3 0.9300 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 S1 1.779(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.490(4) . ? C8 N2 1.474(3) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.472(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.498(4) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 N2 1.467(3) . ? N1 H1A 0.84(3) . ? N1 H1B 0.86(4) . ? N2 S1 1.6072(19) . ? O1 S1 1.4260(18) . ? O2 S1 1.427(2) . ? 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 C5 C4 C3 117.4(2) . . ? C5 C4 N1 121.8(2) . . ? N1 C4 C3 120.9(2) . . ? C4 C5 H5 119.3 . . ? C6 C5 C4 121.38(19) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.4 . . ? C5 C6 C1 121.16(19) . . ? C1 C6 H6 119.4 . . ? C6 C1 C7 120.86(19) . . ? C2 C1 C6 117.44(19) . . ? C2 C1 C7 121.68(19) . . ? C1 C2 H2 119.3 . . ? C3 C2 C1 121.38(19) . . ? C3 C2 H2 119.3 . . ? C4 C3 H3 119.4 . . ? C2 C3 C4 121.3(2) . . ? C2 C3 H3 119.4 . . ? C1 C7 H7A 109.0 . . ? C1 C7 H7B 109.0 . . ? C1 C7 S1 113.03(14) . . ? H7A C7 H7B 107.8 . . ? S1 C7 H7A 109.0 . . ? S1 C7 H7B 109.0 . . ? H8A C8 H8B 108.9 . . ? C9 C8 H8A 110.9 . . ? C9 C8 H8B 110.9 . . ? N2 C8 H8A 110.9 . . ? N2 C8 H8B 110.9 . . ? N2 C8 C9 104.3(2) . . ? C8 C9 H9A 110.5 . . ? C8 C9 H9B 110.5 . . ? H9A C9 H9B 108.6 . . ? C10 C9 C8 106.4(2) . . ? C10 C9 H9A 110.5 . . ? C10 C9 H9B 110.5 . . ? C9 C10 H10A 110.9 . . ? C9 C10 H10B 110.9 . . ? C9 C10 C11 104.4(2) . . ? H10A C10 H10B 108.9 . . ? C11 C10 H10A 110.9 . . ? C11 C10 H10B 110.9 . . ? C10 C11 H11A 111.2 . . ? C10 C11 H11B 111.2 . . ? H11A C11 H11B 109.2 . . ? N2 C11 C10 102.6(2) . . ? N2 C11 H11A 111.2 . . ? N2 C11 H11B 111.2 . . ? C4 N1 H1A 116(2) . . ? C4 N1 H1B 116(2) . . ? H1A N1 H1B 116(3) . . ? C8 N2 S1 120.89(16) . . ? C11 N2 C8 110.11(18) . . ? C11 N2 S1 120.31(16) . . ? N2 S1 C7 106.49(10) . . ? O1 S1 C7 108.28(11) . . ? O1 S1 N2 107.81(10) . . ? O1 S1 O2 118.08(12) . . ? O2 S1 C7 108.61(12) . . ? O2 S1 N2 107.00(10) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1A O1 0.84(3) 2.48(3) 3.243(4) 151(3) 2_645 yes N1 H1B O2 0.86(4) 2.47(3) 3.241(4) 151(3) 2_655 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 C5 C6 C1 -0.2(3) . . . . ? C5 C4 C3 C2 -0.5(3) . . . . ? C5 C6 C1 C2 -0.2(3) . . . . ? C5 C6 C1 C7 -179.08(17) . . . . ? C6 C1 C2 C3 0.2(3) . . . . ? C6 C1 C7 S1 -105.9(2) . . . . ? C1 C2 C3 C4 0.2(3) . . . . ? C1 C7 S1 N2 -176.96(15) . . . . ? C1 C7 S1 O1 67.34(19) . . . . ? C1 C7 S1 O2 -62.03(18) . . . . ? C2 C1 C7 S1 75.3(2) . . . . ? C3 C4 C5 C6 0.5(3) . . . . ? C7 C1 C2 C3 179.07(18) . . . . ? C8 C9 C10 C11 -33.2(4) . . . . ? C8 N2 S1 C7 -72.2(2) . . . . ? C8 N2 S1 O1 43.8(2) . . . . ? C8 N2 S1 O2 171.79(18) . . . . ? C9 C8 N2 C11 3.0(3) . . . . ? C9 C8 N2 S1 150.8(2) . . . . ? C9 C10 C11 N2 33.9(3) . . . . ? C10 C11 N2 C8 -22.9(3) . . . . ? C10 C11 N2 S1 -170.83(18) . . . . ? C11 N2 S1 C7 72.3(2) . . . . ? C11 N2 S1 O1 -171.70(18) . . . . ? C11 N2 S1 O2 -43.7(2) . . . . ? N1 C4 C5 C6 178.88(19) . . . . ? N1 C4 C3 C2 -178.9(2) . . . . ? N2 C8 C9 C10 18.8(3) . . . . ? #D H A D - H H...A D...A D - H...A symm(A) _shelx_res_file ; TITL PSMA in P2(1)/n CELL 0.71073 13.7360 5.8070 16.0790 90.000 112.351 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 44 64 8 8 4 MERG 2 OMIT -3.00 50.00 EQIV $1 -x+5/2, y-1/2, -z+1/2 EQIV $2 -x+5/2, y+1/2, -z+1/2 HTAB N1 O1_$1 HTAB N1 O2_$2 FMAP 2 PLAN 25 SIZE 0.200 0.200 0.300 ACTA BOND $H CONF L.S. 4 WGHT 0.067700 0.298900 EXTI 0.011256 FVAR 0.66294 C4 1 0.785523 0.367112 0.137171 11.00000 0.04499 0.05105 = 0.03599 0.00296 0.01742 -0.00211 C5 1 0.750076 0.565657 0.164301 11.00000 0.05221 0.04445 = 0.04351 -0.00432 0.01735 -0.01191 AFIX 43 H5 2 0.797249 0.684747 0.189941 11.00000 -1.20000 AFIX 0 C6 1 0.646755 0.590351 0.154136 11.00000 0.05843 0.03609 = 0.04149 -0.00094 0.02310 -0.00034 AFIX 43 H6 2 0.625316 0.725536 0.173148 11.00000 -1.20000 AFIX 0 C1 1 0.573712 0.417029 0.115968 11.00000 0.04350 0.04297 = 0.03456 0.00754 0.01674 0.00162 C2 1 0.609069 0.218978 0.088351 11.00000 0.04979 0.04397 = 0.04342 -0.00633 0.01534 -0.00963 AFIX 43 H2 2 0.561822 0.100237 0.062378 11.00000 -1.20000 AFIX 0 C3 1 0.712146 0.194419 0.098501 11.00000 0.05492 0.04346 = 0.04734 -0.00659 0.02391 0.00126 AFIX 43 H3 2 0.733447 0.059576 0.079142 11.00000 -1.20000 AFIX 0 C7 1 0.460754 0.446590 0.103826 11.00000 0.04819 0.05408 = 0.04782 0.01602 0.02138 0.00631 AFIX 23 H7A 2 0.416255 0.400345 0.043279 11.00000 -1.20000 H7B 2 0.447484 0.608274 0.110455 11.00000 -1.20000 AFIX 0 C8 1 0.262048 0.545938 0.174330 11.00000 0.06214 0.06379 = 0.07197 -0.00679 0.03261 0.00886 AFIX 23 H8A 2 0.306261 0.672006 0.170088 11.00000 -1.20000 H8B 2 0.259293 0.546968 0.233722 11.00000 -1.20000 AFIX 0 C9 1 0.154422 0.564363 0.103175 11.00000 0.07626 0.09901 = 0.10192 -0.01518 0.02095 0.03364 AFIX 23 H9A 2 0.105522 0.624976 0.128123 11.00000 -1.20000 H9B 2 0.154780 0.665927 0.055398 11.00000 -1.20000 AFIX 0 C10 1 0.123769 0.329722 0.068469 11.00000 0.04616 0.11174 = 0.08646 0.00037 0.01342 0.00874 AFIX 23 H10A 2 0.073876 0.333564 0.006616 11.00000 -1.20000 H10B 2 0.092418 0.247599 0.104610 11.00000 -1.20000 AFIX 0 C11 1 0.224760 0.218324 0.074987 11.00000 0.05057 0.06062 = 0.07080 -0.00912 0.01636 -0.00374 AFIX 23 H11A 2 0.221979 0.052676 0.081538 11.00000 -1.20000 H11B 2 0.240848 0.252392 0.022538 11.00000 -1.20000 AFIX 0 N1 3 0.889273 0.342307 0.145779 11.00000 0.04648 0.07791 = 0.06796 -0.00508 0.02518 -0.00268 N2 3 0.301984 0.323781 0.156219 11.00000 0.04180 0.05049 = 0.05245 0.00038 0.02094 0.00141 O1 4 0.480298 0.376765 0.269511 11.00000 0.05719 0.09507 = 0.04308 0.01061 0.01352 -0.01064 O2 4 0.439723 0.044975 0.168205 11.00000 0.06080 0.04656 = 0.10135 0.01935 0.03788 0.01120 S1 5 0.425801 0.283504 0.181973 11.00000 0.04097 0.05113 = 0.04853 0.01441 0.01859 0.00327 H1A 2 0.910841 0.205851 0.146607 11.00000 0.07446 H1B 2 0.933059 0.437971 0.181198 11.00000 0.09398 HKLF 4 REM PSMA in P2(1)/n REM R1 = 0.0347 for 1757 Fo > 4sig(Fo) and 0.0443 for all 2081 data REM 154 parameters refined using 0 restraints END WGHT 0.0677 0.2989 REM Highest difference peak 0.309, deepest hole -0.189, 1-sigma level 0.052 Q1 1 0.1545 0.4765 0.1566 11.00000 0.05 0.31 Q2 1 0.4440 0.3712 0.1383 11.00000 0.05 0.28 Q3 1 0.2778 0.2562 0.1330 11.00000 0.05 0.21 Q4 1 0.3447 0.2861 0.1757 11.00000 0.05 0.21 Q5 1 0.2173 0.1068 0.1187 11.00000 0.05 0.18 Q6 1 0.1193 0.7320 0.1125 11.00000 0.05 0.17 Q7 1 0.4075 0.0458 0.1145 11.00000 0.05 0.17 Q8 1 0.0564 0.2207 0.0251 11.00000 0.05 0.17 Q9 1 0.4583 0.2447 0.2572 11.00000 0.05 0.16 Q10 1 0.2514 0.6104 0.1268 11.00000 0.05 0.15 Q11 1 0.3050 0.6474 0.2176 11.00000 0.05 0.15 Q12 1 0.1605 0.3752 0.0346 11.00000 0.05 0.15 Q13 1 0.4829 0.4058 0.3053 11.00000 0.05 0.14 Q14 1 0.6019 0.4991 0.1298 11.00000 0.05 0.14 Q15 1 0.7552 0.2774 0.1180 11.00000 0.05 0.14 Q16 1 0.2513 0.0862 0.0600 11.00000 0.05 0.14 Q17 1 0.4433 0.5031 0.2550 11.00000 0.05 0.13 Q18 1 0.4297 0.0980 0.1982 11.00000 0.05 0.13 Q19 1 0.4962 0.4309 0.2434 11.00000 0.05 0.13 Q20 1 0.1755 0.2872 0.0557 11.00000 0.05 0.13 Q21 1 0.1968 0.6570 0.0409 11.00000 0.05 0.12 Q22 1 0.5221 0.4253 0.1139 11.00000 0.05 0.12 Q23 1 0.0978 0.1090 0.1229 11.00000 0.05 0.12 Q24 1 0.5935 0.3140 0.1118 11.00000 0.05 0.12 Q25 1 0.7637 0.5005 0.1271 11.00000 0.05 0.11 ; _shelx_hkl_file ; 1 0 0 -0.18 0.07 1 0 0 -0.14 0.06 1 0 0 -0.19 0.04 -1 0 0 -0.09 0.06 -1 0 0 -0.12 0.03 -1 0 0 -0.14 0.06 -2 0 0 83.95 2.42 2 0 0 81.65 2.44 2 0 0 84.70 2.46 2 0 0 81.19 2.49 -2 0 0 80.09 2.50 -3 0 0 -2.22 0.32 3 0 0 -2.37 0.29 3 0 0 -2.22 0.32 3 0 0 -2.47 0.34 -4 0 0 13.60 0.86 4 0 0 14.17 0.96 4 0 0 16.07 0.99 4 0 0 15.25 0.97 5 0 0 0.66 0.37 -5 0 0 0.09 0.24 5 0 0 0.80 0.49 5 0 0 0.64 0.44 -5 0 0 0.37 0.36 6 0 0 2326.47 57.83 6 0 0 2304.99 57.87 6 0 0 2221.61 57.85 -6 0 0 2153.89 57.52 7 0 0 0.07 0.48 -7 0 0 0.58 0.46 7 0 0 -0.22 0.55 7 0 0 -0.05 0.65 -8 0 0 66.94 2.53 8 0 0 66.68 3.03 8 0 0 66.40 3.04 8 0 0 61.47 2.96 -9 0 0 0.35 0.51 9 0 0 0.05 0.59 9 0 0 0.16 0.76 9 0 0 0.34 0.73 10 0 0 0.80 0.84 10 0 0 0.69 0.89 10 0 0 0.81 0.73 -10 0 0 1.12 0.58 11 0 0 -1.42 0.81 11 0 0 2.04 0.93 12 0 0 1.17 1.07 12 0 0 -0.16 0.81 13 0 0 -0.40 1.04 13 0 0 0.36 1.02 14 0 0 57.71 3.91 15 0 0 -0.17 1.21 16 0 0 2.75 1.63 17 0 0 -1.83 1.58 18 0 0 0.95 2.08 0 -1 0 -0.27 0.29 0 1 0 -0.17 0.29 0 1 0 -0.10 0.30 0 -1 0 -0.48 0.27 0 -1 0 0.04 0.32 0 1 0 -0.54 0.26 1 1 0 126.06 4.07 -1 1 0 126.93 3.90 1 -1 0 136.35 3.94 -1 1 0 129.97 3.67 1 -1 0 128.04 3.91 -1 -1 0 134.26 3.90 1 -1 0 133.80 3.67 1 -1 0 126.07 4.11 -1 1 0 132.79 3.92 -1 -1 0 125.55 4.08 1 1 0 129.19 3.89 1 1 0 135.28 3.95 -1 -1 0 129.52 3.89 -2 1 0 1083.41 28.09 2 -1 0 1110.41 28.17 2 1 0 1117.60 28.16 -2 -1 0 1135.89 28.12 2 1 0 1085.82 28.16 2 1 0 1057.84 29.50 -2 1 0 1073.49 28.15 -2 -1 0 1070.60 28.11 2 -1 0 1079.56 28.34 2 -1 0 1051.57 28.16 3 -1 0 494.68 13.52 3 1 0 501.09 13.47 -3 1 0 521.61 13.47 -3 -1 0 496.48 13.59 -3 1 0 502.19 13.45 3 1 0 502.78 13.46 3 -1 0 506.30 13.52 -3 -1 0 484.23 13.34 -3 -1 0 509.32 13.36 4 -1 0 647.79 17.63 -4 -1 0 650.39 17.71 4 1 0 658.19 17.55 -4 1 0 666.63 17.46 -4 -1 0 680.96 17.40 4 -1 0 669.48 17.62 -4 1 0 642.78 17.47 4 1 0 658.90 17.55 -5 -1 0 201.40 6.28 5 -1 0 194.98 6.15 -5 -1 0 199.51 5.83 -5 1 0 198.80 5.96 5 1 0 193.76 6.05 5 1 0 209.53 6.13 5 -1 0 194.97 6.12 -6 -1 0 160.11 5.49 6 1 0 163.03 5.34 6 -1 0 160.64 5.44 6 -1 0 164.38 5.43 6 1 0 170.29 5.39 7 1 0 2.67 0.81 -7 -1 0 2.02 0.59 7 1 0 4.09 0.89 7 1 0 2.58 0.78 7 -1 0 3.19 0.89 7 -1 0 2.12 0.78 -7 -1 0 1.83 0.70 8 1 0 12.96 1.45 -8 -1 0 12.66 1.43 -8 1 0 14.18 1.18 8 1 0 13.45 1.42 8 -1 0 12.81 1.42 8 -1 0 14.42 1.43 8 -1 0 12.31 1.43 8 1 0 11.37 1.34 -8 -1 0 14.90 1.19 9 -1 0 11.12 1.44 9 -1 0 7.59 1.33 -9 1 0 7.37 1.02 9 -1 0 8.88 1.26 9 1 0 9.70 1.38 -9 -1 0 8.52 0.90 9 1 0 9.23 1.40 -9 -1 0 11.79 1.53 9 1 0 9.33 1.35 -10 -1 0 194.74 5.60 10 -1 0 186.61 6.85 -10 1 0 194.34 5.94 10 1 0 171.47 6.63 10 -1 0 177.61 6.59 10 -1 0 197.33 6.96 10 1 0 191.96 6.84 11 1 0 1.63 1.14 11 -1 0 0.84 0.88 11 -1 0 0.74 1.09 12 -1 0 3.99 1.23 12 -1 0 3.74 1.32 12 1 0 4.15 1.43 13 -1 0 6.70 1.73 13 1 0 7.62 1.77 13 -1 0 5.86 1.55 14 1 0 0.19 1.30 14 -1 0 0.63 1.21 15 1 0 1.97 1.61 15 -1 0 1.40 1.45 16 -1 0 31.75 3.40 16 1 0 34.03 3.49 17 1 0 1.37 1.91 17 -1 0 5.10 2.10 0 -2 0 412.52 11.89 0 2 0 415.11 12.37 0 2 0 438.95 11.93 0 2 0 426.94 11.41 0 -2 0 424.23 11.86 0 2 0 422.68 11.90 0 -2 0 423.32 12.36 -1 2 0 67.55 2.98 1 2 0 65.42 2.82 -1 2 0 64.40 2.75 1 2 0 65.59 2.74 -1 -2 0 64.80 2.71 -1 2 0 69.35 2.81 1 -2 0 66.77 2.80 -1 2 0 68.17 2.03 -1 -2 0 67.55 2.86 -1 -2 0 71.51 2.82 1 -2 0 69.65 2.81 1 2 0 64.30 2.81 -1 2 0 66.58 2.79 1 -2 0 64.54 2.87 -2 -2 0 16.58 1.28 2 -2 0 16.56 0.93 -2 2 0 13.97 1.19 -2 -2 0 16.89 1.33 2 -2 0 14.28 1.27 -2 -2 0 18.30 1.43 2 -2 0 18.02 1.39 2 2 0 16.34 1.30 -2 2 0 15.71 1.30 2 2 0 17.63 1.39 2 2 0 15.33 1.30 2 -2 0 18.55 1.54 3 2 0 33.95 2.00 -3 2 0 31.63 1.87 3 2 0 35.23 1.94 3 -2 0 36.41 2.00 3 2 0 35.18 1.94 -3 -2 0 33.72 1.82 -3 -2 0 31.67 2.04 3 -2 0 30.73 1.88 4 -2 0 334.60 9.43 4 -2 0 310.06 9.33 -4 -2 0 306.60 9.02 -4 2 0 308.63 9.19 4 2 0 307.67 9.23 4 2 0 321.23 9.31 4 2 0 295.42 9.83 5 -2 0 2.13 0.77 5 -2 0 -0.40 0.54 5 2 0 1.61 0.74 5 2 0 0.44 0.58 -5 2 0 0.95 0.62 5 2 0 0.47 0.64 -5 -2 0 0.77 0.54 -5 -2 0 1.10 0.60 6 -2 0 128.34 4.86 6 -2 0 124.70 4.78 6 2 0 128.24 5.28 6 2 0 139.12 4.91 6 2 0 127.79 4.73 -6 -2 0 128.07 4.40 -6 -2 0 123.22 4.86 -6 2 0 127.11 4.59 7 -2 0 49.73 2.81 -7 -2 0 46.79 2.71 7 -2 0 46.53 2.73 7 2 0 51.37 2.78 -7 2 0 50.35 2.52 7 2 0 45.82 2.60 -8 -2 0 46.48 2.32 8 -2 0 55.13 3.13 -8 2 0 50.52 2.62 8 -2 0 46.97 2.91 8 2 0 46.21 2.72 8 2 0 57.34 3.05 -8 -2 0 47.81 2.86 -9 -2 0 16.30 1.33 -9 -2 0 18.69 1.94 9 2 0 16.31 1.81 9 -2 0 17.79 2.01 9 2 0 14.52 1.83 9 -2 0 17.44 1.97 10 2 0 218.19 7.86 -10 -2 0 228.46 8.20 10 -2 0 224.43 8.12 -11 -2 0 4.01 1.35 11 -2 0 3.65 1.21 11 2 0 4.67 1.40 11 -2 0 2.45 1.28 12 -2 0 0.00 0.91 -12 -2 0 3.20 1.33 12 2 0 0.06 1.19 12 -2 0 -1.12 1.05 13 2 0 -0.87 1.19 13 -2 0 -0.64 1.06 14 -2 0 22.66 2.84 14 2 0 23.81 2.80 15 -2 0 0.86 1.51 15 2 0 -1.03 1.48 16 2 0 1.15 1.80 16 -2 0 -0.54 1.63 17 2 0 7.46 2.55 17 -2 0 8.14 2.54 0 -3 0 -2.06 0.56 0 -3 0 -0.40 0.67 0 3 0 -0.33 0.66 0 3 0 0.09 0.80 -1 3 0 110.66 4.69 1 3 0 103.63 4.31 -1 -3 0 110.22 4.37 1 -3 0 101.33 4.32 -1 3 0 104.39 4.36 1 -3 0 111.87 4.54 -1 -3 0 112.32 4.56 1 3 0 109.92 4.53 -2 -3 0 79.34 3.69 -2 3 0 74.08 3.45 2 -3 0 72.11 3.51 -2 -3 0 73.50 3.44 2 3 0 73.37 3.46 2 3 0 79.57 3.71 2 3 0 71.39 3.53 2 -3 0 77.46 3.68 3 -3 0 124.34 5.27 3 -3 0 122.40 4.98 -3 3 0 119.10 4.78 -3 -3 0 127.11 4.79 3 -3 0 124.63 3.90 3 3 0 124.78 4.91 3 3 0 133.44 5.10 3 3 0 116.47 4.99 -3 -3 0 122.16 5.11 4 -3 0 184.92 6.70 4 -3 0 181.57 6.70 4 3 0 181.73 6.63 4 -3 0 196.34 7.26 -4 -3 0 194.24 6.46 4 3 0 204.57 6.90 -4 3 0 189.00 6.59 4 3 0 191.08 7.06 5 3 0 3.01 1.15 5 -3 0 1.92 0.97 5 -3 0 2.87 1.14 5 3 0 2.47 1.03 5 3 0 1.43 0.87 -5 -3 0 1.18 0.83 -5 3 0 4.92 1.17 -6 -3 0 -0.22 0.61 6 3 0 0.17 0.72 6 3 0 -0.38 0.85 6 -3 0 2.65 1.03 6 3 0 0.40 1.02 -6 -3 0 1.34 0.82 -6 3 0 2.13 0.95 -7 -3 0 80.35 3.40 7 3 0 66.18 3.62 7 -3 0 68.47 3.75 -7 3 0 69.91 3.58 7 3 0 76.00 3.95 -7 -3 0 73.08 3.83 7 3 0 67.98 4.03 8 3 0 101.50 4.66 8 3 0 109.04 4.94 8 -3 0 98.27 4.73 -8 -3 0 95.79 4.69 -8 3 0 96.68 4.36 -9 -3 0 115.79 5.33 9 3 0 119.87 5.31 9 3 0 116.71 5.85 -9 3 0 117.33 4.87 9 -3 0 114.19 5.42 10 3 0 189.71 7.40 10 3 0 181.61 8.19 10 -3 0 201.73 7.76 -10 -3 0 186.56 7.58 -11 -3 0 9.85 1.88 11 3 0 11.60 2.07 11 -3 0 12.94 2.09 11 3 0 11.72 2.28 12 3 0 8.35 2.13 12 -3 0 7.82 1.95 12 3 0 7.79 1.89 -12 -3 0 11.91 2.20 -13 -3 0 42.20 3.69 13 3 0 32.28 3.74 13 -3 0 43.01 3.59 13 3 0 36.85 3.28 14 3 0 1.19 1.61 14 3 0 0.24 1.50 14 -3 0 1.20 1.44 15 3 0 15.19 2.91 15 -3 0 18.22 3.03 16 -3 0 10.04 2.74 16 3 0 14.07 3.03 0 -4 0 4.04 1.37 0 4 0 3.58 1.30 0 4 0 4.15 1.44 -1 4 0 159.42 6.54 1 4 0 148.47 6.11 -1 4 0 149.45 6.08 1 -4 0 149.33 6.14 1 4 0 150.58 6.33 1 4 0 163.05 4.47 -1 -4 0 153.57 6.17 2 4 0 10.49 1.76 2 -4 0 11.44 1.75 2 4 0 9.63 1.62 -2 4 0 11.96 1.75 -2 -4 0 12.86 1.85 3 4 0 205.31 7.73 -3 4 0 197.07 7.32 3 4 0 201.50 7.47 3 -4 0 188.71 7.42 -3 -4 0 196.36 7.18 4 4 0 3.91 1.22 -4 4 0 4.13 1.33 4 -4 0 2.48 1.28 -4 -4 0 7.50 1.48 4 4 0 6.65 1.61 -5 4 0 57.26 3.51 -5 -4 0 58.19 3.31 5 -4 0 57.29 3.73 5 4 0 58.76 3.59 5 4 0 58.12 3.76 6 4 0 153.43 6.88 -6 -4 0 161.42 6.11 6 4 0 159.93 6.63 -6 4 0 158.37 6.37 6 -4 0 152.74 6.64 -7 -4 0 3.34 1.27 -7 4 0 0.71 1.19 7 4 0 -1.11 1.06 7 4 0 0.41 1.22 -7 -4 0 2.46 1.17 7 -4 0 -0.01 1.17 7 -4 0 -0.69 1.15 -8 4 0 22.48 2.34 8 4 0 17.55 2.31 8 -4 0 14.45 2.29 8 -4 0 16.78 2.46 -8 -4 0 17.32 2.32 8 4 0 20.84 2.62 9 4 0 144.42 6.52 9 4 0 142.53 7.13 9 -4 0 139.61 6.75 9 -4 0 147.13 6.75 -9 -4 0 159.73 6.86 10 4 0 1.26 1.51 -10 -4 0 1.11 1.19 10 -4 0 1.99 1.45 10 4 0 0.31 1.30 11 4 0 14.64 2.65 -11 -4 0 9.93 2.20 11 4 0 13.45 2.32 11 -4 0 13.12 2.43 12 4 0 14.65 2.92 12 -4 0 12.51 2.51 12 4 0 14.03 2.55 13 4 0 10.45 2.76 13 -4 0 20.13 3.00 13 4 0 10.91 2.44 14 -4 0 0.06 1.60 14 4 0 0.36 1.65 15 -4 0 4.55 2.26 15 4 0 5.18 2.45 0 -5 0 -0.25 1.32 0 5 0 -0.32 1.15 0 5 0 1.70 1.64 -1 -5 0 -0.76 1.12 1 -5 0 -0.85 1.11 -1 5 0 -1.98 0.93 -1 5 0 -1.32 1.46 1 5 0 0.64 1.31 1 5 0 3.29 1.62 2 -5 0 6.84 1.79 -2 5 0 7.02 1.72 -2 -5 0 9.75 1.95 2 5 0 8.89 1.98 2 5 0 5.47 1.68 3 -5 0 1.71 1.55 3 5 0 4.24 1.66 -3 5 0 4.61 1.56 -3 -5 0 1.73 1.38 3 5 0 3.14 1.57 -4 -5 0 81.14 4.41 -4 5 0 77.21 4.53 4 5 0 85.83 4.89 4 5 0 81.18 4.80 4 -5 0 73.56 4.57 -5 -5 0 0.86 1.25 5 -5 0 -0.72 1.25 -5 5 0 1.24 1.41 5 5 0 -0.84 1.12 5 5 0 -0.40 1.30 -6 5 0 -0.37 1.30 6 -5 0 -1.65 1.18 6 5 0 -0.30 1.35 6 5 0 0.09 1.30 7 5 0 53.07 3.95 7 5 0 59.58 4.36 -7 -5 0 53.60 3.96 7 -5 0 57.68 4.18 -7 5 0 49.78 3.75 8 5 0 26.72 3.05 8 5 0 25.04 3.15 8 -5 0 21.76 3.03 9 5 0 12.83 2.45 9 5 0 11.98 2.54 9 -5 0 8.27 2.32 10 5 0 15.54 2.93 10 5 0 16.06 2.76 10 -5 0 16.31 2.93 11 -5 0 2.80 2.02 11 5 0 2.22 2.02 11 -5 0 1.51 1.80 11 5 0 2.60 1.75 12 -5 0 8.18 2.59 12 -5 0 4.37 2.00 12 5 0 10.22 2.53 13 -5 0 1.87 1.92 13 -5 0 4.16 2.18 13 5 0 4.11 2.23 14 5 0 -0.14 1.92 14 -5 0 1.30 2.05 14 -5 0 -1.63 1.54 0 6 0 34.05 3.65 0 6 0 28.98 3.30 0 -6 0 33.18 3.34 -1 6 0 24.52 3.08 -1 -6 0 27.99 3.03 1 -6 0 27.77 3.10 1 6 0 24.01 3.23 1 6 0 24.86 3.07 -2 6 0 5.46 2.02 2 6 0 3.83 1.87 2 -6 0 7.55 2.14 2 6 0 4.75 1.89 -2 -6 0 5.10 1.62 3 6 0 16.24 2.79 -3 -6 0 16.79 2.52 3 6 0 23.49 3.08 3 -6 0 17.32 2.83 -3 6 0 21.84 2.89 -4 6 0 1.26 1.68 4 6 0 0.51 1.67 4 -6 0 5.89 1.94 4 6 0 -0.10 1.45 5 -6 0 13.36 2.72 -5 6 0 7.80 2.22 5 6 0 11.01 2.60 5 6 0 12.82 2.65 6 -6 0 9.98 2.51 6 6 0 9.60 2.39 6 6 0 7.74 2.28 7 -6 0 0.89 1.60 7 6 0 0.92 1.65 7 6 0 0.63 1.60 8 6 0 -0.20 1.61 8 -6 0 0.41 1.79 8 6 0 -3.65 1.49 9 6 0 21.81 3.38 9 -6 0 18.84 3.34 9 6 0 19.94 3.37 10 6 0 13.84 2.94 10 -6 0 9.88 2.75 11 -6 0 0.28 2.03 11 6 0 -0.18 1.81 12 -6 0 7.01 2.64 12 6 0 9.14 2.85 0 -7 0 0.22 1.64 0 7 0 -0.93 1.70 1 7 0 17.76 3.26 1 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0 -2 0.15 0.25 -5 0 2 -0.39 0.41 -4 0 2 2974.50 74.35 -4 0 2 2745.06 75.58 4 0 -2 2985.77 75.21 4 0 -2 2853.83 74.32 -4 0 2 2979.09 74.22 4 0 -2 2921.06 74.26 3 0 -2 -2.07 0.44 3 0 -2 -2.65 0.37 -3 0 2 -2.54 0.39 -3 0 2 -2.50 0.38 2 0 -2 754.37 19.93 -2 0 2 763.10 19.90 2 0 -2 769.60 19.92 -2 0 2 764.22 19.95 0 0 -2 2117.83 50.99 0 0 2 1773.14 50.59 1 0 2 -1.35 0.27 1 0 2 -1.18 0.35 -1 0 -2 -1.01 0.34 -2 0 -2 353.86 9.91 2 0 2 354.45 9.78 3 0 2 0.04 0.18 3 0 2 -0.23 0.25 3 0 2 0.01 0.18 4 0 2 175.06 4.91 4 0 2 172.96 5.60 4 0 2 174.97 4.93 5 0 2 0.23 0.37 5 0 2 -0.41 0.39 5 0 2 0.45 0.42 6 0 2 1240.06 32.34 6 0 2 1249.54 32.27 6 0 2 1245.14 33.01 7 0 2 0.55 0.58 7 0 2 0.05 0.51 7 0 2 -0.70 0.50 8 0 2 0.03 0.65 8 0 2 0.00 0.61 8 0 2 1.37 0.71 9 0 2 0.57 0.88 9 0 2 -0.54 0.66 9 0 2 0.27 0.75 10 0 2 65.07 3.59 10 0 2 60.91 3.19 11 0 2 0.91 0.99 11 0 2 -1.31 0.78 12 0 2 51.47 3.22 13 0 2 0.65 1.16 14 0 2 34.55 2.99 15 0 2 0.13 1.41 16 0 2 0.50 1.47 17 0 2 -2.41 1.69 18 1 -2 0.41 2.01 18 -1 -2 2.29 2.03 17 1 -2 3.15 2.01 17 -1 -2 1.08 1.87 16 1 -2 5.68 2.11 16 -1 -2 5.92 2.08 15 1 -2 -1.63 1.18 15 -1 -2 -0.53 1.30 14 -1 -2 30.17 2.98 14 1 -2 29.65 2.89 13 -1 -2 3.54 1.13 13 -1 -2 2.17 1.34 13 1 -2 3.85 1.43 12 1 -2 -0.48 0.96 12 -1 -2 0.14 0.73 12 -1 -2 1.40 1.17 11 -1 -2 16.05 2.05 -11 1 2 14.78 1.63 11 1 -2 14.97 1.97 11 -1 -2 19.30 1.69 -10 -1 2 183.65 6.24 10 -1 -2 188.45 6.17 10 -1 -2 174.78 6.79 -10 1 2 182.78 6.36 10 1 -2 187.13 6.86 10 -1 -2 190.53 6.96 -10 -1 2 187.29 6.47 10 1 -2 171.34 6.70 -9 1 2 31.90 2.11 -9 -1 2 30.39 1.98 9 -1 -2 33.00 1.87 9 -1 -2 32.20 2.37 9 -1 -2 30.10 2.33 9 1 -2 31.38 2.26 -9 -1 2 30.34 2.00 -8 -1 2 26.77 1.72 8 -1 -2 25.92 1.57 -8 1 2 26.92 1.86 8 1 -2 21.02 1.83 -8 -1 2 21.25 1.69 8 -1 -2 28.29 2.14 8 1 -2 25.06 2.01 8 -1 -2 27.04 2.13 7 -1 -2 232.64 7.34 7 1 -2 218.17 7.18 -7 -1 2 220.74 7.01 -7 1 2 227.37 7.14 -7 -1 2 224.19 6.94 7 1 -2 228.36 7.30 7 -1 -2 219.71 7.32 -6 -1 2 2008.50 51.71 6 -1 -2 2005.25 51.95 -6 -1 2 1937.87 51.47 -6 1 2 2031.10 51.79 6 1 -2 2010.91 51.86 6 1 -2 1982.36 51.82 6 -1 -2 2036.02 51.86 5 -1 -2 0.80 0.60 -5 -1 2 -0.11 0.47 5 1 -2 -0.11 0.52 -5 -1 2 0.19 0.40 5 1 -2 1.13 0.61 -5 1 2 0.73 0.59 5 -1 -2 0.33 0.60 -4 -1 2 997.60 25.94 4 1 -2 990.13 26.03 4 -1 -2 962.45 26.05 -4 1 2 982.96 25.95 -4 -1 2 979.99 25.97 4 1 -2 1023.47 26.09 4 -1 -2 1010.11 26.04 -4 1 2 963.85 26.00 3 -1 -2 245.05 6.95 -3 1 2 236.76 6.94 -3 -1 2 225.63 6.88 3 1 -2 237.34 6.92 -3 1 2 250.13 6.96 3 -1 -2 229.98 6.93 -3 -1 2 239.53 6.90 3 1 -2 238.38 6.97 2 -1 -2 1842.07 47.02 2 -1 -2 1778.19 49.06 2 1 -2 1879.29 47.00 -2 1 2 1832.95 46.92 2 1 -2 1825.52 47.00 2 1 -2 1833.37 49.17 -2 1 2 1811.62 47.01 -2 -1 2 1833.28 47.03 2 -1 -2 1833.69 46.93 -2 -1 2 1837.31 46.93 1 -1 -2 67.12 2.35 1 1 -2 66.53 2.24 -1 -1 2 62.36 2.37 1 -1 -2 64.58 2.36 1 1 -2 66.57 2.40 -1 -1 2 64.32 2.21 -1 1 2 64.44 2.34 1 -1 -2 64.56 2.50 1 1 -2 63.22 2.35 -1 1 2 66.96 2.38 -1 1 2 61.77 2.50 1 -1 -2 64.16 2.35 -1 -1 2 67.05 2.39 0 -1 2 7375.64 191.98 0 1 -2 7961.95 193.45 0 -1 -2 7028.41 192.72 0 1 2 7563.47 192.57 0 1 -2 7303.14 194.00 0 -1 -2 7612.30 194.26 0 -1 2 7608.37 194.20 0 1 2 7221.64 194.40 0 -1 -2 7493.86 202.85 0 -1 2 7815.38 196.35 0 1 2 7321.22 202.81 0 -1 -2 7809.31 197.47 0 -1 2 7522.54 203.27 0 1 2 7853.01 196.97 0 1 -2 7927.93 197.41 -1 -1 -2 224.82 7.05 1 1 2 235.49 6.47 1 1 2 228.69 7.08 1 -1 2 232.62 6.58 1 1 2 240.69 6.49 -1 -1 -2 227.77 6.58 -1 1 -2 234.78 6.47 1 -1 2 244.17 6.72 1 -1 2 235.44 6.55 1 1 2 238.70 6.61 -1 1 -2 233.14 6.71 -1 -1 -2 232.45 6.34 1 -1 2 230.87 6.56 -2 -1 -2 2015.46 50.62 2 1 2 1975.97 49.68 2 1 2 1897.16 49.71 2 -1 2 1979.29 49.51 2 -1 2 1892.17 49.53 -2 1 -2 1972.53 49.44 -2 -1 -2 1913.23 50.96 -2 -1 -2 1812.72 49.67 2 1 2 1929.79 49.51 -2 1 -2 1948.72 50.34 -3 1 -2 14.11 0.80 3 1 2 13.22 1.16 3 -1 2 15.05 1.00 3 -1 2 14.22 0.97 3 1 2 15.05 0.90 3 1 2 14.24 0.90 -3 -1 -2 15.44 1.19 -3 1 -2 15.58 0.84 -3 1 -2 15.57 1.22 4 1 2 59.85 2.22 -4 1 -2 61.66 2.01 4 -1 2 65.92 2.42 -4 1 -2 62.53 2.03 -4 -1 -2 59.06 2.72 4 -1 2 58.83 2.34 4 1 2 64.11 2.79 4 1 2 63.40 2.25 5 -1 2 207.23 6.33 5 1 2 211.34 6.21 -5 -1 -2 208.49 6.92 5 1 2 216.57 6.94 5 1 2 213.01 6.21 5 -1 2 218.57 6.39 -5 1 -2 209.01 5.79 -5 1 -2 211.95 5.78 -6 1 -2 382.63 10.16 6 -1 2 380.77 10.88 6 1 2 393.63 11.55 -6 -1 -2 378.09 11.51 6 1 2 385.53 10.72 6 1 2 372.67 10.68 6 -1 2 391.24 10.89 7 -1 2 1.17 0.70 7 -1 2 -0.17 0.63 7 1 2 1.20 0.59 7 1 2 1.74 0.76 -7 -1 -2 0.69 0.75 7 1 2 1.80 0.73 -8 -1 -2 393.39 12.28 8 1 2 400.28 12.26 8 1 2 388.11 11.39 8 1 2 399.00 11.42 8 -1 2 374.61 11.50 8 -1 2 409.45 11.62 8 -1 2 390.96 11.98 9 -1 2 3.58 1.06 9 1 2 1.46 1.05 9 1 2 2.71 0.94 9 1 2 2.04 1.00 9 -1 2 2.00 1.01 9 -1 2 1.88 1.02 10 1 2 66.99 3.39 10 1 2 63.78 3.77 10 -1 2 70.30 3.54 10 -1 2 69.64 3.76 11 1 2 4.14 1.30 11 1 2 8.44 1.73 11 -1 2 4.69 1.40 11 -1 2 5.29 1.38 12 1 2 20.55 2.23 12 -1 2 23.02 2.30 13 1 2 0.24 1.21 13 -1 2 0.11 1.16 14 -1 2 32.46 2.98 14 1 2 34.54 3.02 15 -1 2 1.52 1.56 15 1 2 -0.11 1.37 16 -1 2 7.02 2.21 16 1 2 5.24 2.04 17 1 2 -0.53 1.79 17 -1 2 -0.75 1.77 18 2 -2 -0.95 2.03 18 -2 -2 -0.48 1.97 17 -2 -2 8.45 2.59 17 2 -2 11.57 2.83 16 2 -2 48.58 4.24 16 -2 -2 48.78 4.24 15 -2 -2 0.14 1.48 15 2 -2 0.67 1.62 14 2 -2 20.22 2.70 14 -2 -2 16.90 2.58 13 -2 -2 2.17 1.38 13 2 -2 2.17 1.41 -13 -2 2 0.45 1.05 12 -2 -2 4.22 1.49 12 -2 -2 3.16 0.97 12 2 -2 3.07 1.32 -12 -2 2 3.66 1.23 11 -2 -2 82.42 3.77 -11 2 2 83.84 3.99 11 -2 -2 80.29 4.39 11 2 -2 80.50 4.38 -11 -2 2 81.10 4.11 10 2 -2 137.24 5.88 10 -2 -2 143.10 6.13 -10 -2 2 155.22 5.53 -10 2 2 149.13 5.70 -10 -2 2 143.87 5.68 9 -2 -2 158.67 6.34 -9 2 2 163.40 6.03 9 2 -2 165.13 6.35 -9 -2 2 150.34 5.89 -9 -2 2 176.29 5.92 9 2 -2 156.12 6.14 -8 -2 2 135.05 5.30 8 2 -2 146.96 5.63 -8 -2 2 148.51 5.32 -8 2 2 152.11 5.54 8 -2 -2 142.40 5.72 8 2 -2 146.20 5.69 7 -2 -2 237.97 7.80 7 -2 -2 229.23 7.75 -7 -2 2 221.92 7.44 7 2 -2 230.28 7.62 7 2 -2 234.67 7.74 -7 2 2 232.06 7.56 -7 -2 2 219.60 7.33 6 -2 -2 26.04 1.97 -6 2 2 29.50 2.04 6 2 -2 28.12 2.14 6 -2 -2 30.09 2.13 6 2 -2 31.43 2.10 6 2 -2 30.02 2.08 -6 -2 2 30.40 1.95 5 2 -2 7.15 1.08 5 2 -2 9.17 1.21 -5 2 2 9.04 1.15 5 2 -2 6.94 1.10 -5 -2 2 9.06 1.11 5 -2 -2 8.98 1.21 5 -2 -2 11.23 1.27 -4 -2 2 50.41 2.51 4 -2 -2 56.85 2.67 4 2 -2 52.78 2.60 4 -2 -2 53.55 2.96 4 -2 -2 55.63 2.66 4 2 -2 51.18 2.56 -4 2 2 53.15 2.60 4 2 -2 55.32 2.68 -3 2 2 152.78 5.16 -3 -2 2 147.47 5.14 3 -2 -2 151.48 5.17 -3 2 2 154.24 5.20 3 -2 -2 149.11 5.49 3 2 -2 150.78 5.17 -3 -2 2 144.13 5.10 -3 -2 2 161.74 5.22 3 2 -2 145.52 5.10 3 -2 -2 163.02 5.26 3 2 -2 155.11 5.28 2 -2 -2 589.26 16.74 -2 -2 2 633.20 16.81 2 -2 -2 635.81 16.79 -2 2 2 626.33 16.79 2 -2 -2 603.73 17.56 2 2 -2 612.37 16.79 -2 -2 2 610.65 16.78 -2 -2 2 611.32 17.24 -2 2 2 592.26 17.59 2 2 -2 591.74 17.21 2 2 -2 654.03 16.93 -2 2 2 597.98 16.77 -1 2 2 76.12 3.12 -1 -2 2 82.63 3.13 1 -2 -2 81.69 3.17 1 2 -2 78.32 3.11 1 -2 -2 79.41 3.13 1 -2 -2 80.48 3.41 -1 -2 2 79.24 3.21 -1 -2 2 83.81 3.23 -1 2 2 79.89 3.40 1 2 -2 82.40 3.26 -1 2 2 86.44 3.27 -1 2 2 87.02 3.28 1 2 -2 85.72 3.23 0 2 2 31.34 1.78 0 2 -2 29.77 1.73 0 -2 2 30.82 1.73 0 -2 -2 29.73 1.68 0 -2 -2 30.27 1.88 0 -2 2 30.56 1.80 0 2 2 31.25 1.88 0 2 -2 31.86 1.42 0 2 2 30.78 1.12 0 2 -2 29.74 1.84 0 -2 2 30.73 1.77 0 2 -2 37.37 1.93 0 2 2 28.19 1.70 0 -2 -2 32.52 1.72 -1 2 -2 5.65 0.86 1 2 2 4.50 0.55 -1 -2 -2 4.28 0.87 -1 2 -2 3.74 0.61 1 -2 2 3.19 0.76 -1 -2 -2 4.66 0.73 -1 2 -2 5.25 0.87 1 2 2 4.91 0.84 1 2 2 4.64 0.86 1 -2 2 4.66 0.83 -1 -2 -2 4.40 0.77 -1 2 -2 3.60 0.74 1 -2 2 4.76 0.85 1 2 2 5.62 0.88 2 -2 2 64.94 2.82 -2 2 -2 63.30 2.49 -2 2 -2 61.29 2.60 -2 -2 -2 65.16 2.54 -2 -2 -2 64.69 3.04 2 2 2 68.36 2.76 2 2 2 64.17 3.01 2 2 2 61.37 2.67 2 -2 2 66.66 2.78 3 -2 2 108.77 3.96 3 2 2 106.53 3.84 -3 2 -2 108.39 3.80 3 2 2 105.72 3.83 -3 2 -2 109.81 3.76 3 -2 2 99.24 3.87 -3 -2 -2 108.12 4.17 3 2 2 103.24 4.33 3 -2 2 102.76 3.94 4 2 2 117.11 4.14 -4 -2 -2 114.83 3.69 -4 2 -2 116.81 3.96 -4 -2 -2 112.91 4.51 4 2 2 111.22 4.08 4 -2 2 121.30 4.31 4 -2 2 111.27 4.20 -5 -2 -2 26.24 1.30 5 2 2 23.91 1.62 5 -2 2 21.91 1.70 5 -2 2 26.23 1.83 5 2 2 24.96 2.04 -5 -2 -2 23.82 1.83 5 2 2 22.83 1.62 6 2 2 9.06 1.16 -6 2 -2 9.37 1.00 6 2 2 6.45 1.31 -6 -2 -2 11.16 1.48 6 -2 2 7.39 1.14 6 2 2 9.11 1.17 -6 -2 -2 9.95 0.82 6 -2 2 10.10 1.27 7 2 2 5.41 1.36 7 -2 2 3.54 1.01 -7 2 -2 4.19 0.80 7 -2 2 2.42 0.99 7 2 2 7.07 1.13 -7 -2 -2 5.49 1.24 7 2 2 2.95 0.97 -8 2 -2 68.10 2.73 8 -2 2 77.36 3.65 -8 -2 -2 73.96 3.90 8 -2 2 81.07 3.74 8 2 2 73.39 3.44 8 2 2 70.19 3.42 9 2 2 114.72 4.69 9 -2 2 103.14 4.70 -9 -2 -2 116.03 5.30 10 2 2 176.42 6.59 -10 -2 -2 174.04 7.23 10 -2 2 179.78 6.86 -11 -2 -2 2.26 1.39 11 -2 2 7.94 1.65 11 2 2 10.22 1.69 12 2 2 29.79 2.65 12 -2 2 24.76 2.59 13 2 2 11.94 2.04 13 -2 2 16.99 2.38 14 -2 2 4.85 1.77 14 2 2 7.31 1.98 15 -2 2 13.18 2.51 15 2 2 11.26 2.49 16 2 2 19.32 2.95 16 -2 2 13.53 2.78 17 -3 -2 11.03 2.82 17 3 -2 5.50 2.63 16 -3 -2 1.71 1.80 16 3 -2 -2.17 1.79 15 -3 -2 5.38 2.18 15 3 -2 2.73 2.00 15 3 -2 7.98 2.51 14 3 -2 2.71 1.71 14 -3 -2 -0.44 1.33 14 3 -2 1.65 1.60 -14 -3 2 1.22 1.42 13 -3 -2 2.80 1.59 13 3 -2 0.19 1.37 13 3 -2 1.58 1.47 -13 -3 2 2.66 1.43 12 3 -2 69.66 4.77 -12 -3 2 75.58 4.33 12 -3 -2 69.99 4.48 12 3 -2 68.87 4.34 11 -3 -2 2.86 1.34 11 3 -2 1.48 1.34 -11 -3 2 3.13 1.21 11 3 -2 0.81 1.31 -10 3 2 11.25 1.82 -10 -3 2 9.84 1.71 10 -3 -2 10.90 2.04 10 3 -2 9.18 1.92 10 3 -2 10.86 1.98 9 3 -2 159.80 6.93 9 3 -2 157.31 6.52 -9 3 2 157.73 6.31 -9 -3 2 159.61 6.37 9 -3 -2 146.54 6.52 -9 -3 2 169.53 6.16 8 3 -2 214.01 7.73 8 3 -2 214.64 8.25 -8 -3 2 211.30 7.29 -8 -3 2 200.79 7.49 -8 3 2 214.88 7.63 8 -3 -2 201.84 7.74 -7 -3 2 2.05 0.98 7 3 -2 0.08 0.82 7 3 -2 2.06 1.12 -7 3 2 1.32 1.04 7 -3 -2 3.67 1.26 -6 3 2 27.42 2.25 6 3 -2 21.67 2.06 6 3 -2 23.00 2.10 -6 -3 2 27.95 2.14 6 -3 -2 23.27 2.17 5 3 -2 11.80 1.51 -5 3 2 10.59 1.48 5 -3 -2 9.46 1.56 5 -3 -2 9.33 1.44 5 3 -2 10.42 1.50 -5 -3 2 9.75 1.38 4 3 -2 30.01 2.16 -4 3 2 31.04 2.32 4 3 -2 27.02 2.24 4 -3 -2 31.62 1.44 4 -3 -2 28.43 2.19 4 -3 -2 26.62 2.37 -4 -3 2 27.34 2.20 4 -3 -2 29.32 2.25 -4 -3 2 25.35 2.02 3 3 -2 160.92 5.96 3 -3 -2 170.97 4.63 -3 -3 2 168.29 6.10 -3 -3 2 167.99 6.04 -3 3 2 156.88 5.92 3 -3 -2 167.90 6.38 3 3 -2 170.02 6.06 3 -3 -2 156.34 5.98 2 -3 -2 540.45 16.07 2 3 -2 566.49 16.55 -2 3 2 563.32 16.15 2 3 -2 577.36 16.18 -2 -3 2 578.58 16.58 2 -3 -2 568.06 16.90 -2 3 2 549.76 16.95 -1 -3 2 727.37 20.00 -1 -3 2 676.68 19.38 -1 3 2 691.90 19.41 1 3 -2 698.44 19.36 1 -3 -2 725.91 20.40 -1 3 2 691.33 20.36 1 -3 -2 656.71 19.24 1 3 -2 685.53 19.98 0 -3 -2 461.66 13.82 0 -3 2 449.90 13.46 0 3 2 431.78 13.71 0 3 2 440.44 13.12 0 -3 -2 442.34 12.98 0 -3 2 428.44 13.09 0 3 -2 453.61 12.24 0 3 -2 454.48 13.54 0 3 -2 438.44 13.00 0 3 2 460.66 13.21 -1 3 -2 109.02 3.57 1 -3 2 94.34 4.26 -1 3 -2 100.38 4.23 -1 -3 -2 103.45 4.66 -1 -3 -2 106.64 4.26 1 -3 2 108.19 4.46 1 3 2 110.18 3.31 1 3 2 109.09 4.42 1 3 2 112.89 4.46 1 3 2 104.96 4.58 2 3 2 63.15 3.35 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1 -2 -9 41.36 1.56 1 2 -9 36.60 1.90 -1 2 9 41.38 2.72 -1 -2 9 40.44 2.46 1 -2 -9 38.14 2.66 1 -2 -9 36.74 2.44 -1 -2 9 37.66 1.80 -1 -2 9 38.47 2.45 -1 2 9 37.00 2.27 1 2 -9 35.92 2.72 1 -2 -9 39.09 2.46 -1 2 9 34.70 2.21 0 -2 -9 83.04 4.06 0 -2 -9 70.99 3.61 0 2 9 84.35 3.39 0 2 9 80.96 3.90 0 -2 9 85.40 3.59 0 2 9 78.50 3.29 0 -2 -9 79.04 3.86 0 2 9 78.32 3.97 0 2 -9 79.75 4.02 0 2 -9 79.09 2.63 0 -2 9 69.52 3.45 -1 -2 -9 27.48 2.23 1 2 9 26.18 1.81 1 -2 9 30.44 2.06 1 -2 9 28.44 2.01 1 2 9 29.58 1.80 1 2 9 29.84 1.89 1 2 9 26.73 2.28 -1 2 -9 30.86 2.52 1 2 9 26.28 2.31 -1 -2 -9 27.82 2.29 2 2 9 2.48 1.06 2 -2 9 4.03 1.05 2 -2 9 4.42 1.05 2 2 9 2.84 0.84 -2 2 -9 2.35 1.25 2 2 9 3.81 1.08 -2 -2 -9 4.46 1.19 -2 -2 -9 1.55 1.03 2 2 9 3.64 0.80 3 2 9 123.43 5.72 -3 -2 -9 122.46 5.41 -3 -2 -9 127.52 5.76 3 2 9 123.18 4.25 3 2 9 125.50 4.33 3 -2 9 127.05 4.66 3 -2 9 119.97 4.66 -3 2 -9 118.38 5.60 3 2 9 132.28 5.75 4 -2 9 55.72 2.77 -4 2 -9 56.30 3.76 4 2 9 51.52 3.57 -4 -2 -9 53.12 3.49 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28.85 2.51 -3 3 9 30.20 2.49 -3 3 9 30.40 2.68 3 -3 -9 28.35 2.18 3 3 -9 30.78 2.55 3 -3 -9 28.69 2.07 3 -3 -9 28.51 2.14 -3 -3 9 30.10 1.59 2 3 -9 20.13 2.11 2 3 -9 20.56 1.82 2 -3 -9 17.30 1.61 -2 -3 9 19.83 1.51 -2 3 9 18.72 1.98 2 -3 -9 18.51 1.88 -2 3 9 19.76 1.99 -2 3 9 20.45 2.32 -2 -3 9 16.39 1.96 -1 3 9 23.32 2.08 -1 -3 9 28.02 2.46 -1 3 9 26.98 2.56 1 -3 -9 25.50 1.78 -1 -3 9 23.41 2.28 1 -3 -9 25.83 2.26 -1 3 9 22.18 2.08 1 3 -9 20.70 2.21 1 -3 -9 21.16 1.88 1 3 -9 24.63 1.97 -1 -3 9 22.11 1.71 0 3 -9 189.60 6.49 0 3 9 223.46 7.32 0 3 -9 202.16 7.67 0 -3 9 214.55 7.52 0 -3 9 191.17 7.40 0 3 9 197.19 8.02 0 -3 -9 219.36 7.85 0 3 9 199.02 7.13 0 -3 -9 203.13 7.07 0 -3 -9 209.71 5.86 0 -3 9 214.39 6.97 1 -3 9 25.49 2.29 1 3 9 28.96 2.26 1 3 9 26.32 2.59 -1 -3 -9 25.63 2.16 -1 3 -9 26.65 1.69 1 3 9 23.42 2.11 -1 3 -9 22.38 2.43 -1 -3 -9 23.77 2.41 1 3 9 29.58 2.36 1 -3 9 24.43 2.15 1 -3 9 29.54 2.41 2 -3 9 39.63 2.79 2 3 9 39.72 2.57 -2 -3 -9 44.74 3.14 -2 3 -9 37.26 3.05 2 3 9 38.75 3.14 -2 -3 -9 39.68 2.78 3 3 9 3.01 1.01 -3 3 -9 0.61 1.18 -3 -3 -9 2.05 1.01 3 3 9 -0.37 0.89 3 -3 9 0.58 1.14 -4 3 -9 8.00 1.87 4 3 9 5.58 1.70 4 3 9 7.41 1.34 4 -3 9 5.17 1.51 -4 -3 -9 9.90 1.94 5 3 9 69.24 3.43 5 -3 9 69.58 3.82 -5 3 -9 61.58 4.14 5 3 9 68.56 4.62 -5 -3 -9 66.95 4.46 6 3 9 1.07 1.25 6 3 9 -1.17 0.91 -6 3 -9 4.68 1.85 6 -3 9 -1.30 1.12 7 3 9 4.68 1.32 7 3 9 4.86 1.86 7 -3 9 5.59 1.59 8 3 9 13.14 1.71 8 3 9 8.52 2.37 8 -3 9 12.00 1.98 9 3 9 7.95 2.44 9 3 9 6.42 1.49 9 -3 9 7.79 1.84 10 3 9 2.24 1.36 10 -3 9 2.93 1.57 11 3 9 2.53 1.53 11 -3 9 3.43 1.83 12 -3 9 6.57 2.26 12 3 9 6.98 1.91 17 4 -9 4.61 2.59 17 -4 -9 5.77 2.60 16 -4 -9 0.02 1.89 16 4 -9 1.65 2.25 15 -4 -9 1.49 1.97 15 4 -9 3.31 2.33 14 -4 -9 2.70 2.15 14 4 -9 6.35 2.40 13 4 -9 3.02 1.88 13 -4 -9 5.33 2.21 -12 -4 9 19.87 2.92 12 -4 -9 15.62 2.88 12 4 -9 18.38 3.00 12 4 -9 18.27 2.43 -12 4 9 28.82 3.41 11 4 -9 38.31 3.70 11 4 -9 41.73 3.18 -11 4 9 35.15 3.69 11 -4 -9 37.34 3.75 -11 -4 9 36.79 3.51 10 4 -9 30.33 2.60 10 4 -9 30.09 3.28 10 -4 -9 26.72 3.13 -10 -4 9 28.11 3.08 -10 4 9 32.36 3.36 9 -4 -9 4.61 1.86 9 4 -9 -0.05 1.30 9 -4 -9 3.85 1.67 9 4 -9 2.16 1.07 -9 -4 9 1.62 1.45 -9 4 9 1.79 1.58 8 -4 -9 28.51 2.13 -8 4 9 29.92 3.07 -8 -4 9 33.71 3.19 8 4 -9 28.69 2.30 8 4 -9 25.75 2.77 8 -4 -9 28.91 3.04 8 -4 -9 27.18 2.95 7 -4 -9 72.13 4.33 7 4 -9 71.93 3.51 7 4 -9 72.31 4.31 -7 -4 9 68.79 4.39 7 -4 -9 70.98 3.22 -7 4 9 69.99 4.51 7 -4 -9 63.21 3.39 6 -4 -9 0.29 0.76 -6 4 9 1.17 1.26 -6 -4 9 -0.38 1.14 6 -4 -9 0.24 0.81 6 -4 -9 0.03 1.24 6 4 -9 -0.07 1.05 6 4 -9 0.92 1.21 5 -4 -9 182.32 5.81 5 -4 -9 165.36 6.91 -5 4 9 174.37 7.31 -5 -4 9 161.85 7.16 5 4 -9 177.45 7.10 5 -4 -9 172.31 6.60 4 -4 -9 3.12 1.11 4 -4 -9 1.46 0.89 -4 -4 9 1.48 0.95 4 4 -9 4.35 1.57 4 -4 -9 2.75 1.30 -4 4 9 4.49 1.54 -4 4 9 3.78 1.92 4 4 -9 1.32 1.28 -4 -4 9 5.10 1.56 -3 -4 9 1.75 1.39 -3 4 9 -0.32 1.09 -3 4 9 -0.81 1.41 3 -4 -9 0.13 0.78 3 4 -9 0.91 1.26 3 4 -9 -1.17 1.08 -3 -4 9 0.51 0.88 3 -4 -9 0.03 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-1 22 3.42 2.01 -5 1 22 -0.48 1.76 5 1 -22 2.94 2.62 5 -1 -22 5.29 2.63 -4 -1 22 11.35 2.58 4 1 -22 15.42 3.90 4 -1 -22 12.94 3.40 -4 1 22 13.12 2.53 3 -1 -22 -2.21 2.13 3 1 -22 2.23 2.82 -3 1 22 -0.05 1.53 -3 -1 22 -0.08 1.72 8 2 -22 -1.00 2.46 8 -2 -22 1.73 2.45 -8 -2 22 2.04 2.17 -8 2 22 2.22 1.98 -7 2 22 -1.19 1.73 7 2 -22 -1.05 2.29 -7 -2 22 1.58 2.17 7 -2 -22 2.09 2.35 -6 -2 22 3.42 2.33 6 2 -22 4.44 3.00 -6 2 22 2.82 2.00 6 -2 -22 4.46 2.60 -5 2 22 1.44 1.99 0 0 0 0.00 0.00 ; _olex2_submission_special_instructions 'No special instructions were received'